Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/391/Gau-81681.inp" -scrdir="/scratch/webmo-77271/391/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 81682. 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 25-Jun-2025 ****************************************** %NProcShared=32 Will use up to 32 processors via shared memory. %Mem=180GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anh armonic,vibrot) int=ultrafine ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,80=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------------- C6H13FSi 1-ETHYL-1-FLUOROSILACYCLOPENTANE conformer B C1 29Si ------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Si(iso=29) 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 F 2 B11 1 A10 5 D9 0 C 2 B12 1 A11 5 D10 0 C 13 B13 2 A12 1 D11 0 H 14 B14 13 A13 2 D12 0 H 14 B15 13 A14 2 D13 0 H 14 B16 13 A15 2 D14 0 H 13 B17 2 A16 1 D15 0 H 13 B18 2 A17 1 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.88559 B2 1.88706 B3 1.55011 B4 1.54218 B5 1.09339 B6 1.09537 B7 1.09584 B8 1.09323 B9 1.09495 B10 1.09167 B11 1.63007 B12 1.87417 B13 1.53822 B14 1.09196 B15 1.09286 B16 1.09303 B17 1.09579 B18 1.09653 B19 1.09138 B20 1.09592 A1 96.45443 A2 103.74497 A3 109.04367 A4 111.13977 A5 109.03657 A6 109.34028 A7 111.84409 A8 108.60189 A9 114.83524 A10 109.92916 A11 116.88244 A12 114.78761 A13 111.24583 A14 111.38737 A15 111.57137 A16 107.94711 A17 107.77923 A18 114.26577 A19 109.70344 D1 9.95289 D2 -33.47455 D3 172.07039 D4 -70.63903 D5 85.41213 D6 -156.8615 D7 -107.49974 D8 132.94971 D9 -98.49639 D10 139.98422 D11 62.71358 D12 59.74969 D13 179.77517 D14 -60.24944 D15 -174.28832 D16 -60.50563 D17 137.93301 D18 -101.95054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8856 estimate D2E/DX2 ! ! R2 R(1,5) 1.5487 estimate D2E/DX2 ! ! R3 R(1,20) 1.0914 estimate D2E/DX2 ! ! R4 R(1,21) 1.0959 estimate D2E/DX2 ! ! R5 R(2,3) 1.8871 estimate D2E/DX2 ! ! R6 R(2,12) 1.6301 estimate D2E/DX2 ! ! R7 R(2,13) 1.8742 estimate D2E/DX2 ! ! R8 R(3,4) 1.5501 estimate D2E/DX2 ! ! R9 R(3,10) 1.0949 estimate D2E/DX2 ! ! R10 R(3,11) 1.0917 estimate D2E/DX2 ! ! R11 R(4,5) 1.5422 estimate D2E/DX2 ! ! R12 R(4,8) 1.0958 estimate D2E/DX2 ! ! R13 R(4,9) 1.0932 estimate D2E/DX2 ! ! R14 R(5,6) 1.0934 estimate D2E/DX2 ! ! R15 R(5,7) 1.0954 estimate D2E/DX2 ! ! R16 R(13,14) 1.5382 estimate D2E/DX2 ! ! R17 R(13,18) 1.0958 estimate D2E/DX2 ! ! R18 R(13,19) 1.0965 estimate D2E/DX2 ! ! R19 R(14,15) 1.092 estimate D2E/DX2 ! ! R20 R(14,16) 1.0929 estimate D2E/DX2 ! ! R21 R(14,17) 1.093 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.1792 estimate D2E/DX2 ! ! A2 A(2,1,20) 114.2658 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.7034 estimate D2E/DX2 ! ! A4 A(5,1,20) 112.6608 estimate D2E/DX2 ! ! A5 A(5,1,21) 110.03 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.9829 estimate D2E/DX2 ! ! A7 A(1,2,3) 96.4544 estimate D2E/DX2 ! ! A8 A(1,2,12) 109.9292 estimate D2E/DX2 ! ! A9 A(1,2,13) 116.8824 estimate D2E/DX2 ! ! A10 A(3,2,12) 109.7702 estimate D2E/DX2 ! ! A11 A(3,2,13) 116.9887 estimate D2E/DX2 ! ! A12 A(12,2,13) 106.5138 estimate D2E/DX2 ! ! A13 A(2,3,4) 103.745 estimate D2E/DX2 ! ! A14 A(2,3,10) 108.6019 estimate D2E/DX2 ! ! A15 A(2,3,11) 114.8352 estimate D2E/DX2 ! ! A16 A(4,3,10) 110.4033 estimate D2E/DX2 ! ! A17 A(4,3,11) 112.351 estimate D2E/DX2 ! ! A18 A(10,3,11) 106.8711 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.0437 estimate D2E/DX2 ! ! A20 A(3,4,8) 109.3403 estimate D2E/DX2 ! ! A21 A(3,4,9) 111.8441 estimate D2E/DX2 ! ! A22 A(5,4,8) 108.833 estimate D2E/DX2 ! ! A23 A(5,4,9) 111.1873 estimate D2E/DX2 ! ! A24 A(8,4,9) 106.514 estimate D2E/DX2 ! ! A25 A(1,5,4) 108.6955 estimate D2E/DX2 ! ! A26 A(1,5,6) 112.0085 estimate D2E/DX2 ! ! A27 A(1,5,7) 109.2407 estimate D2E/DX2 ! ! A28 A(4,5,6) 111.1398 estimate D2E/DX2 ! ! A29 A(4,5,7) 109.0366 estimate D2E/DX2 ! ! A30 A(6,5,7) 106.6562 estimate D2E/DX2 ! ! A31 A(2,13,14) 114.7876 estimate D2E/DX2 ! ! A32 A(2,13,18) 107.9471 estimate D2E/DX2 ! ! A33 A(2,13,19) 107.7792 estimate D2E/DX2 ! ! A34 A(14,13,18) 109.9492 estimate D2E/DX2 ! ! A35 A(14,13,19) 110.2182 estimate D2E/DX2 ! ! A36 A(18,13,19) 105.7377 estimate D2E/DX2 ! ! A37 A(13,14,15) 111.2458 estimate D2E/DX2 ! ! A38 A(13,14,16) 111.3874 estimate D2E/DX2 ! ! A39 A(13,14,17) 111.5714 estimate D2E/DX2 ! ! A40 A(15,14,16) 107.5846 estimate D2E/DX2 ! ! A41 A(15,14,17) 107.4658 estimate D2E/DX2 ! ! A42 A(16,14,17) 107.3713 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 15.2762 estimate D2E/DX2 ! ! D2 D(5,1,2,12) -98.4964 estimate D2E/DX2 ! ! D3 D(5,1,2,13) 139.9842 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 137.933 estimate D2E/DX2 ! ! D5 D(20,1,2,12) 24.1604 estimate D2E/DX2 ! ! D6 D(20,1,2,13) -97.359 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -101.9505 estimate D2E/DX2 ! ! D8 D(21,1,2,12) 144.2768 estimate D2E/DX2 ! ! D9 D(21,1,2,13) 22.7574 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -37.31 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -160.5014 estimate D2E/DX2 ! ! D12 D(2,1,5,7) 81.56 estimate D2E/DX2 ! ! D13 D(20,1,5,4) -161.0319 estimate D2E/DX2 ! ! D14 D(20,1,5,6) 75.7768 estimate D2E/DX2 ! ! D15 D(20,1,5,7) -42.1619 estimate D2E/DX2 ! ! D16 D(21,1,5,4) 79.6863 estimate D2E/DX2 ! ! D17 D(21,1,5,6) -43.5051 estimate D2E/DX2 ! ! D18 D(21,1,5,7) -161.4438 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 9.9529 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -107.4997 estimate D2E/DX2 ! ! D21 D(1,2,3,11) 132.9497 estimate D2E/DX2 ! ! D22 D(12,2,3,4) 123.8554 estimate D2E/DX2 ! ! D23 D(12,2,3,10) 6.4027 estimate D2E/DX2 ! ! D24 D(12,2,3,11) -113.1478 estimate D2E/DX2 ! ! D25 D(13,2,3,4) -114.677 estimate D2E/DX2 ! ! D26 D(13,2,3,10) 127.8704 estimate D2E/DX2 ! ! D27 D(13,2,3,11) 8.3198 estimate D2E/DX2 ! ! D28 D(1,2,13,14) 62.7136 estimate D2E/DX2 ! ! D29 D(1,2,13,18) -174.2883 estimate D2E/DX2 ! ! D30 D(1,2,13,19) -60.5056 estimate D2E/DX2 ! ! D31 D(3,2,13,14) 176.2674 estimate D2E/DX2 ! ! D32 D(3,2,13,18) -60.7345 estimate D2E/DX2 ! ! D33 D(3,2,13,19) 53.0482 estimate D2E/DX2 ! ! D34 D(12,2,13,14) -60.5775 estimate D2E/DX2 ! ! D35 D(12,2,13,18) 62.4206 estimate D2E/DX2 ! ! D36 D(12,2,13,19) 176.2033 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -33.4745 estimate D2E/DX2 ! ! D38 D(2,3,4,8) 85.4121 estimate D2E/DX2 ! ! D39 D(2,3,4,9) -156.8615 estimate D2E/DX2 ! ! D40 D(10,3,4,5) 82.7162 estimate D2E/DX2 ! ! D41 D(10,3,4,8) -158.3971 estimate D2E/DX2 ! ! D42 D(10,3,4,9) -40.6708 estimate D2E/DX2 ! ! D43 D(11,3,4,5) -158.0918 estimate D2E/DX2 ! ! D44 D(11,3,4,8) -39.2051 estimate D2E/DX2 ! ! D45 D(11,3,4,9) 78.5213 estimate D2E/DX2 ! ! D46 D(3,4,5,1) 48.3591 estimate D2E/DX2 ! ! D47 D(3,4,5,6) 172.0704 estimate D2E/DX2 ! ! D48 D(3,4,5,7) -70.639 estimate D2E/DX2 ! ! D49 D(8,4,5,1) -70.8437 estimate D2E/DX2 ! ! D50 D(8,4,5,6) 52.8677 estimate D2E/DX2 ! ! D51 D(8,4,5,7) 170.1582 estimate D2E/DX2 ! ! D52 D(9,4,5,1) 172.136 estimate D2E/DX2 ! ! D53 D(9,4,5,6) -64.1527 estimate D2E/DX2 ! ! D54 D(9,4,5,7) 53.1379 estimate D2E/DX2 ! ! D55 D(2,13,14,15) 59.7497 estimate D2E/DX2 ! ! D56 D(2,13,14,16) 179.7752 estimate D2E/DX2 ! ! D57 D(2,13,14,17) -60.2494 estimate D2E/DX2 ! ! D58 D(18,13,14,15) -62.1676 estimate D2E/DX2 ! ! D59 D(18,13,14,16) 57.8579 estimate D2E/DX2 ! ! D60 D(18,13,14,17) 177.8332 estimate D2E/DX2 ! ! D61 D(19,13,14,15) -178.3462 estimate D2E/DX2 ! ! D62 D(19,13,14,16) -58.3208 estimate D2E/DX2 ! ! D63 D(19,13,14,17) 61.6546 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 14 0 0.000000 0.000000 1.885595 3 6 0 1.875097 0.000000 2.097725 4 6 0 2.407784 0.260246 0.665470 5 6 0 1.454648 -0.397298 -0.353103 6 1 0 1.718479 -0.118603 -1.376927 7 1 0 1.557544 -1.485860 -0.287608 8 1 0 2.434820 1.339750 0.478894 9 1 0 3.431411 -0.102526 0.540020 10 1 0 2.187083 -0.989718 2.447062 11 1 0 2.254822 0.725154 2.820017 12 9 0 -0.617744 -1.402427 2.441217 13 6 0 -0.951823 1.374198 2.733023 14 6 0 -2.464443 1.378355 2.453600 15 1 0 -2.929735 0.446060 2.780249 16 1 0 -2.964074 2.197648 2.976543 17 1 0 -2.675854 1.494586 1.387529 18 1 0 -0.770957 1.295283 3.810900 19 1 0 -0.507097 2.328278 2.425892 20 1 0 -0.738616 -0.666618 -0.448523 21 1 0 -0.213643 1.009396 -0.369493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885595 0.000000 3 C 2.813617 1.887058 0.000000 4 C 2.511574 2.711800 1.550108 0.000000 5 C 1.548718 2.699187 2.518170 1.542182 0.000000 6 H 2.205258 3.689347 3.480201 2.188620 1.093386 7 H 2.171737 3.058845 2.828149 2.163366 1.095374 8 H 2.820039 3.114817 2.174588 1.095842 2.161086 9 H 3.475157 3.687230 2.204329 1.093230 2.189099 10 H 3.427972 2.465385 1.094949 2.187507 2.954378 11 H 3.682739 2.546216 1.091670 2.209436 3.459605 12 F 2.882352 1.630069 2.880807 3.882213 3.621231 13 C 3.203718 1.874173 3.206791 4.099101 4.295751 14 C 3.740788 2.880273 4.567069 5.309066 5.137100 15 H 4.063509 3.095598 4.873523 5.744209 5.454536 16 H 4.740802 3.847799 5.386980 6.160475 6.111087 17 H 3.364404 3.105165 4.842450 5.280941 4.865189 18 H 4.098181 2.445185 3.407981 4.590145 5.015682 19 H 3.400438 2.443347 3.347151 3.984015 4.358901 20 H 1.091378 2.537329 3.709347 3.464086 2.211796 21 H 1.095924 2.479908 3.386573 2.916206 2.182258 6 7 8 9 10 6 H 0.000000 7 H 1.755536 0.000000 8 H 2.466578 3.056339 0.000000 9 H 2.570813 2.471833 1.754163 0.000000 10 H 3.949851 2.849718 3.059654 2.443823 0.000000 11 H 4.314386 3.877126 2.427135 2.695886 1.756266 12 F 4.656647 3.490748 4.548450 4.658321 2.835034 13 C 5.123540 4.858093 4.068371 5.118860 3.939874 14 C 5.866059 5.647506 5.282399 6.373060 5.219628 15 H 6.261538 5.768860 5.905368 6.766370 5.324876 16 H 6.800296 6.683408 6.010183 7.220088 6.080631 17 H 5.436428 5.441580 5.193128 6.369279 5.562601 18 H 5.925362 5.473065 4.623986 5.505672 3.978855 19 H 5.040024 5.116001 3.663723 4.997716 4.274126 20 H 2.683200 2.443236 3.867338 4.322562 4.128986 21 H 2.453651 3.061064 2.800580 3.917908 4.206296 11 12 13 14 15 11 H 0.000000 12 F 3.594680 0.000000 13 C 3.272828 2.811834 0.000000 14 C 4.778326 3.338143 1.538218 0.000000 15 H 5.192216 2.979455 2.185362 1.091957 0.000000 16 H 5.424907 4.330402 2.187813 1.092860 1.762887 17 H 5.191879 3.706583 2.190235 1.093028 1.761684 18 H 3.234538 3.029380 1.095791 2.171879 2.538453 19 H 3.217691 3.732377 1.096530 2.175851 3.088283 20 H 4.645541 2.984397 3.785846 3.947494 4.057589 21 H 4.043153 3.725625 3.209922 3.629336 4.197068 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513995 3.088863 0.000000 19 H 2.521313 2.544946 1.747840 0.000000 20 H 4.988764 3.434353 4.689646 4.157555 0.000000 21 H 4.491411 3.063497 4.227057 3.104793 1.758086 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659464 1.389395 0.250218 2 14 0 0.260387 -0.254774 0.172436 3 6 0 -1.206097 -1.291051 -0.407688 4 6 0 -2.286525 -0.236348 -0.758562 5 6 0 -2.147777 0.964087 0.199577 6 1 0 -2.799298 1.788096 -0.103775 7 1 0 -2.470825 0.660850 1.201341 8 1 0 -2.133570 0.111819 -1.786305 9 1 0 -3.294373 -0.658149 -0.720108 10 1 0 -1.541331 -1.918609 0.424599 11 1 0 -0.992580 -1.960421 -1.243212 12 9 0 0.702294 -0.715705 1.672232 13 6 0 1.810115 -0.309829 -0.880102 14 6 0 2.941305 0.621320 -0.411610 15 1 0 3.259979 0.376954 0.603822 16 1 0 3.817084 0.542253 -1.060534 17 1 0 2.626957 1.668168 -0.413812 18 1 0 2.165012 -1.346268 -0.904586 19 1 0 1.523562 -0.069155 -1.910802 20 1 0 -0.424482 1.993711 1.128109 21 1 0 -0.411542 1.993484 -0.629929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7062247 1.1094506 1.0812098 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9386561491 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 ExpMin= 3.31D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -626.034857418 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -66.10930 -24.64787 -10.17197 -10.17100 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15280 -10.15260 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16477 -0.80774 -0.76044 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62027 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47206 -0.46751 -0.44924 -0.44090 -0.43052 Alpha occ. eigenvalues -- -0.41330 -0.40904 -0.39087 -0.37100 -0.36565 Alpha occ. eigenvalues -- -0.35563 -0.35473 -0.34008 -0.33069 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01890 0.03326 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05094 0.05548 0.05894 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08215 0.08564 0.08833 Alpha virt. eigenvalues -- 0.09912 0.10346 0.10761 0.11362 0.11570 Alpha virt. eigenvalues -- 0.11923 0.12468 0.12823 0.13473 0.14438 Alpha virt. eigenvalues -- 0.14672 0.15240 0.15686 0.16231 0.16394 Alpha virt. eigenvalues -- 0.17197 0.18168 0.20080 0.20547 0.20806 Alpha virt. eigenvalues -- 0.21160 0.22855 0.22941 0.24351 0.24931 Alpha virt. eigenvalues -- 0.25708 0.26262 0.26759 0.28081 0.29524 Alpha virt. eigenvalues -- 0.30322 0.30514 0.30928 0.32899 0.33453 Alpha virt. eigenvalues -- 0.33969 0.35526 0.36191 0.36942 0.37658 Alpha virt. eigenvalues -- 0.39797 0.41177 0.42061 0.42234 0.43501 Alpha virt. eigenvalues -- 0.44425 0.46188 0.46710 0.47215 0.48903 Alpha virt. eigenvalues -- 0.51202 0.51345 0.52132 0.54721 0.55189 Alpha virt. eigenvalues -- 0.55725 0.57296 0.58151 0.60240 0.60991 Alpha virt. eigenvalues -- 0.62153 0.62997 0.63683 0.63860 0.65073 Alpha virt. eigenvalues -- 0.66344 0.67076 0.67320 0.70550 0.70847 Alpha virt. eigenvalues -- 0.71900 0.72297 0.73415 0.74243 0.75117 Alpha virt. eigenvalues -- 0.75443 0.76407 0.77445 0.80264 0.80933 Alpha virt. eigenvalues -- 0.83221 0.85843 0.86587 0.88229 0.89273 Alpha virt. eigenvalues -- 0.92241 0.94072 0.95535 0.97465 0.98424 Alpha virt. eigenvalues -- 1.04010 1.05340 1.06667 1.08564 1.09040 Alpha virt. eigenvalues -- 1.13124 1.14719 1.15527 1.18228 1.18950 Alpha virt. eigenvalues -- 1.23318 1.23891 1.25447 1.27061 1.28441 Alpha virt. eigenvalues -- 1.29368 1.31077 1.32947 1.35476 1.36876 Alpha virt. eigenvalues -- 1.38139 1.38575 1.39957 1.43556 1.44083 Alpha virt. eigenvalues -- 1.46133 1.47684 1.48677 1.51035 1.52508 Alpha virt. eigenvalues -- 1.57125 1.65110 1.68292 1.69483 1.72964 Alpha virt. eigenvalues -- 1.73782 1.77952 1.80025 1.80539 1.82428 Alpha virt. eigenvalues -- 1.84291 1.86692 1.87276 1.88371 1.89876 Alpha virt. eigenvalues -- 1.91682 1.93563 1.98024 1.99884 2.02068 Alpha virt. eigenvalues -- 2.02908 2.07603 2.09207 2.12002 2.14082 Alpha virt. eigenvalues -- 2.16149 2.18104 2.19684 2.21549 2.22853 Alpha virt. eigenvalues -- 2.23693 2.25752 2.27147 2.28578 2.30693 Alpha virt. eigenvalues -- 2.32580 2.33644 2.35009 2.37580 2.38634 Alpha virt. eigenvalues -- 2.39603 2.42696 2.43700 2.46507 2.47299 Alpha virt. eigenvalues -- 2.51811 2.56414 2.57196 2.60899 2.64468 Alpha virt. eigenvalues -- 2.70414 2.73795 2.75545 2.76776 2.78107 Alpha virt. eigenvalues -- 2.80012 2.80947 2.81542 2.83482 2.84832 Alpha virt. eigenvalues -- 2.87113 2.90120 2.91210 2.98226 3.03600 Alpha virt. eigenvalues -- 3.12030 3.20645 3.21807 3.23707 3.26780 Alpha virt. eigenvalues -- 3.27635 3.28671 3.29458 3.32914 3.35971 Alpha virt. eigenvalues -- 3.40592 3.41884 3.44019 3.44730 3.47410 Alpha virt. eigenvalues -- 3.49566 3.51079 3.52602 3.54720 3.55479 Alpha virt. eigenvalues -- 3.55915 3.58776 3.60680 3.60853 3.63603 Alpha virt. eigenvalues -- 3.65348 3.65862 3.69919 3.72947 3.73956 Alpha virt. eigenvalues -- 3.80086 3.81732 3.85867 3.90927 3.93746 Alpha virt. eigenvalues -- 4.18902 4.19713 4.21145 4.23238 4.23796 Alpha virt. eigenvalues -- 4.27805 4.31094 4.39671 4.41635 4.42210 Alpha virt. eigenvalues -- 4.46360 5.97228 6.40391 6.43807 6.49435 Alpha virt. eigenvalues -- 9.10151 9.10296 9.23270 9.27069 9.46466 Alpha virt. eigenvalues -- 11.54713 11.66560 11.74040 23.85183 23.89533 Alpha virt. eigenvalues -- 23.96526 23.99479 24.01473 24.04325 66.89344 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761124 0.238733 0.014163 -0.053712 0.042246 -0.024197 2 Si 0.238733 11.529279 0.297719 -0.063267 -0.042822 0.001738 3 C 0.014163 0.297719 5.729601 0.092800 -0.066981 0.012158 4 C -0.053712 -0.063267 0.092800 5.301090 0.125346 -0.032615 5 C 0.042246 -0.042822 -0.066981 0.125346 5.383155 0.399149 6 H -0.024197 0.001738 0.012158 -0.032615 0.399149 0.608640 7 H -0.081753 0.018622 -0.009816 -0.049537 0.463869 -0.040309 8 H -0.008236 0.014310 -0.070025 0.453398 -0.054547 -0.008769 9 H 0.018775 0.003667 -0.018881 0.396413 -0.042621 -0.000699 10 H -0.015244 -0.006590 0.400809 -0.056284 0.020209 -0.000147 11 H 0.000955 -0.034214 0.383696 -0.018249 0.013601 -0.000186 12 F 0.049244 0.290467 0.017304 -0.008189 -0.025371 -0.000070 13 C -0.030054 0.267990 -0.077403 0.071023 -0.017127 -0.000998 14 C 0.043031 -0.112746 -0.003731 0.004125 -0.016775 -0.000152 15 H -0.001446 -0.002852 -0.000621 -0.000458 -0.000468 0.000001 16 H 0.000499 0.007064 0.000729 0.000307 -0.000076 -0.000000 17 H -0.005021 0.000114 -0.002001 -0.000489 0.001962 0.000007 18 H -0.000497 -0.031429 -0.010921 0.001034 0.001528 0.000008 19 H -0.000898 0.001340 0.007497 -0.006333 -0.001769 0.000031 20 H 0.396459 -0.029297 -0.001284 0.014151 -0.015663 -0.001318 21 H 0.373999 -0.010498 -0.014294 0.013377 -0.035448 -0.012368 7 8 9 10 11 12 1 C -0.081753 -0.008236 0.018775 -0.015244 0.000955 0.049244 2 Si 0.018622 0.014310 0.003667 -0.006590 -0.034214 0.290467 3 C -0.009816 -0.070025 -0.018881 0.400809 0.383696 0.017304 4 C -0.049537 0.453398 0.396413 -0.056284 -0.018249 -0.008189 5 C 0.463869 -0.054547 -0.042621 0.020209 0.013601 -0.025371 6 H -0.040309 -0.008769 -0.000699 -0.000147 -0.000186 -0.000070 7 H 0.588014 0.007966 -0.007834 0.000814 -0.000246 -0.000651 8 H 0.007966 0.604622 -0.040332 0.007614 -0.010806 -0.000154 9 H -0.007834 -0.040332 0.604949 -0.011540 -0.000669 -0.000045 10 H 0.000814 0.007614 -0.011540 0.563043 -0.030089 -0.001547 11 H -0.000246 -0.010806 -0.000669 -0.030089 0.575121 0.000669 12 F -0.000651 -0.000154 -0.000045 -0.001547 0.000669 9.253203 13 C 0.000840 -0.001128 -0.001453 -0.001259 0.001467 -0.023503 14 C -0.000692 -0.000122 0.000348 -0.001714 0.002823 -0.020187 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003723 19 H 0.000000 0.000171 0.000022 0.000037 0.000433 0.002366 20 H -0.008450 -0.000140 -0.000178 0.000020 0.000007 -0.002600 21 H 0.007512 0.001012 -0.000134 -0.000136 -0.000177 0.000630 13 14 15 16 17 18 1 C -0.030054 0.043031 -0.001446 0.000499 -0.005021 -0.000497 2 Si 0.267990 -0.112746 -0.002852 0.007064 0.000114 -0.031429 3 C -0.077403 -0.003731 -0.000621 0.000729 -0.002001 -0.010921 4 C 0.071023 0.004125 -0.000458 0.000307 -0.000489 0.001034 5 C -0.017127 -0.016775 -0.000468 -0.000076 0.001962 0.001528 6 H -0.000998 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001128 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001259 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001467 0.002823 0.000005 -0.000015 0.000015 0.001409 12 F -0.023503 -0.020187 0.003297 -0.000234 -0.000508 -0.003723 13 C 5.537906 0.072790 -0.069327 -0.028772 -0.045790 0.413406 14 C 0.072790 5.339422 0.444961 0.396278 0.415639 -0.026768 15 H -0.069327 0.444961 0.547973 -0.031155 -0.031761 -0.005095 16 H -0.028772 0.396278 -0.031155 0.586902 -0.032751 -0.007438 17 H -0.045790 0.415639 -0.031761 -0.032751 0.577140 0.007488 18 H 0.413406 -0.026768 -0.005095 -0.007438 0.007488 0.572248 19 H 0.377899 -0.039633 0.007424 -0.007825 -0.005884 -0.035214 20 H -0.004174 0.001971 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009822 -0.002915 0.000086 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000898 0.396459 0.373999 2 Si 0.001340 -0.029297 -0.010498 3 C 0.007497 -0.001284 -0.014294 4 C -0.006333 0.014151 0.013377 5 C -0.001769 -0.015663 -0.035448 6 H 0.000031 -0.001318 -0.012368 7 H 0.000000 -0.008450 0.007512 8 H 0.000171 -0.000140 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002366 -0.002600 0.000630 13 C 0.377899 -0.004174 0.009822 14 C -0.039633 0.001971 -0.002915 15 H 0.007424 0.000073 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005884 -0.000203 0.000593 18 H -0.035214 -0.000100 -0.000046 19 H 0.579627 0.000100 -0.000067 20 H 0.000100 0.561056 -0.031815 21 H -0.000067 -0.031815 0.577982 Mulliken charges: 1 1 C -0.718170 2 Si 1.662669 3 C -0.680519 4 C -0.183933 5 C -0.131398 6 H 0.100093 7 H 0.111638 8 H 0.105096 9 H 0.100212 10 H 0.131963 11 H 0.114449 12 F -0.530400 13 C -0.452155 14 C -0.495956 15 H 0.139349 16 H 0.116577 17 H 0.121433 18 H 0.124021 19 H 0.120674 20 H 0.121376 21 H 0.122982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473813 2 Si 1.662669 3 C -0.434107 4 C 0.021375 5 C 0.080333 12 F -0.530400 13 C -0.207461 14 C -0.118597 Electronic spatial extent (au): = 1312.7528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3877 Y= 0.5043 Z= -1.7669 Tot= 1.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2740 YY= -57.9126 ZZ= -60.6564 XY= 0.3449 XZ= -1.9457 YZ= 1.3245 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3403 YY= 0.7017 ZZ= -2.0421 XY= 0.3449 XZ= -1.9457 YZ= 1.3245 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0890 YYY= -6.4675 ZZZ= 4.9928 XYY= 2.1203 XXY= -3.2705 XXZ= 4.4423 XZZ= -1.2345 YZZ= 2.0577 YYZ= 3.0955 XYZ= 2.4053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4271 YYYY= -363.3891 ZZZZ= -288.9770 XXXY= -7.3976 XXXZ= 3.9658 YYYX= -6.3745 YYYZ= -8.9170 ZZZX= 2.2694 ZZZY= -3.1443 XXYY= -256.2407 XXZZ= -242.0971 YYZZ= -107.1557 XXYZ= -5.0572 YYXZ= 1.6705 ZZXY= 1.3582 N-N= 4.849386561491D+02 E-N=-2.446226620725D+03 KE= 6.240394456274D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000444 -0.000000358 0.000000414 2 14 -0.000000071 0.000000203 0.000000387 3 6 0.000000037 0.000000930 -0.000000053 4 6 -0.000000312 -0.000000145 0.000000406 5 6 0.000000588 -0.000000256 -0.000000002 6 1 0.000000369 -0.000000488 0.000000508 7 1 0.000000537 0.000000111 0.000000700 8 1 -0.000000120 0.000000534 -0.000000030 9 1 0.000000445 0.000000407 0.000000513 10 1 0.000000228 0.000000484 0.000000721 11 1 -0.000000224 0.000000833 0.000000210 12 9 0.000000269 0.000000078 0.000000366 13 6 0.000000027 -0.000000276 -0.000000453 14 6 -0.000000537 -0.000000466 -0.000000733 15 1 -0.000000129 -0.000000316 -0.000000382 16 1 -0.000000705 -0.000000031 -0.000000768 17 1 -0.000000183 -0.000000611 -0.000000491 18 1 -0.000000521 0.000000447 -0.000000496 19 1 -0.000000504 0.000000291 -0.000000547 20 1 0.000000255 -0.000000899 0.000000019 21 1 0.000000107 -0.000000472 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000930 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000081 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00260 0.00463 0.00691 0.01109 0.02236 Eigenvalues --- 0.02278 0.03567 0.04042 0.04377 0.04853 Eigenvalues --- 0.04907 0.04946 0.05320 0.05367 0.05390 Eigenvalues --- 0.05444 0.05848 0.05952 0.06069 0.07019 Eigenvalues --- 0.07104 0.07635 0.07696 0.07987 0.08906 Eigenvalues --- 0.09671 0.09996 0.11611 0.12551 0.13647 Eigenvalues --- 0.16000 0.16000 0.16000 0.19220 0.19645 Eigenvalues --- 0.20282 0.20691 0.21048 0.21924 0.26769 Eigenvalues --- 0.26970 0.27210 0.28677 0.34069 0.34137 Eigenvalues --- 0.34146 0.34152 0.34199 0.34247 0.34424 Eigenvalues --- 0.34442 0.34465 0.34484 0.34587 0.34620 Eigenvalues --- 0.34654 0.45817 RFO step: Lambda= 0.00000000D+00 EMin= 2.60399168D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56326 0.00000 0.00000 0.00000 0.00000 3.56326 R2 2.92665 -0.00000 0.00000 -0.00000 -0.00000 2.92665 R3 2.06240 0.00000 0.00000 0.00000 0.00000 2.06241 R4 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 R5 3.56602 -0.00000 0.00000 -0.00000 -0.00000 3.56602 R6 3.08038 0.00000 0.00000 0.00000 0.00000 3.08038 R7 3.54167 -0.00000 0.00000 -0.00000 -0.00000 3.54167 R8 2.92928 -0.00000 0.00000 -0.00000 -0.00000 2.92928 R9 2.06915 0.00000 0.00000 0.00000 0.00000 2.06916 R10 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R11 2.91430 -0.00000 0.00000 -0.00000 -0.00000 2.91430 R12 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 R13 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R14 2.06620 -0.00000 0.00000 -0.00000 -0.00000 2.06620 R15 2.06996 -0.00000 0.00000 -0.00000 -0.00000 2.06996 R16 2.90681 0.00000 0.00000 0.00000 0.00000 2.90681 R17 2.07074 -0.00000 0.00000 -0.00000 -0.00000 2.07074 R18 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A1 1.80082 0.00000 0.00000 0.00000 0.00000 1.80082 A2 1.99431 0.00000 0.00000 0.00000 0.00000 1.99431 A3 1.91469 0.00000 0.00000 0.00000 0.00000 1.91469 A4 1.96630 -0.00000 0.00000 -0.00000 -0.00000 1.96630 A5 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A6 1.86720 0.00000 0.00000 -0.00000 -0.00000 1.86720 A7 1.68345 -0.00000 0.00000 -0.00000 -0.00000 1.68345 A8 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A9 2.03998 0.00000 0.00000 -0.00000 -0.00000 2.03998 A10 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A11 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A12 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A13 1.81069 0.00000 0.00000 0.00000 0.00000 1.81069 A14 1.89546 -0.00000 0.00000 -0.00000 -0.00000 1.89546 A15 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A16 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A17 1.96090 0.00000 0.00000 0.00000 0.00000 1.96090 A18 1.86525 -0.00000 0.00000 -0.00000 -0.00000 1.86525 A19 1.90317 0.00000 0.00000 0.00000 0.00000 1.90317 A20 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A21 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A22 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A23 1.94059 -0.00000 0.00000 0.00000 0.00000 1.94059 A24 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A25 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A26 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A27 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A28 1.93975 0.00000 0.00000 0.00000 0.00000 1.93976 A29 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A30 1.86150 0.00000 0.00000 0.00000 0.00000 1.86150 A31 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A32 1.88403 -0.00000 0.00000 -0.00000 -0.00000 1.88403 A33 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A34 1.91898 -0.00000 0.00000 -0.00000 -0.00000 1.91898 A35 1.92367 -0.00000 0.00000 -0.00000 -0.00000 1.92367 A36 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 A37 1.94161 -0.00000 0.00000 -0.00000 -0.00000 1.94161 A38 1.94408 0.00000 0.00000 0.00000 0.00000 1.94408 A39 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A40 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A41 1.87563 0.00000 0.00000 0.00000 0.00000 1.87563 A42 1.87398 -0.00000 0.00000 -0.00000 -0.00000 1.87398 D1 0.26662 0.00000 0.00000 0.00000 0.00000 0.26662 D2 -1.71909 -0.00000 0.00000 0.00000 0.00000 -1.71909 D3 2.44319 -0.00000 0.00000 0.00000 0.00000 2.44319 D4 2.40739 0.00000 0.00000 0.00000 0.00000 2.40739 D5 0.42168 -0.00000 0.00000 0.00000 0.00000 0.42168 D6 -1.69924 -0.00000 0.00000 0.00000 0.00000 -1.69923 D7 -1.77937 0.00000 0.00000 0.00000 0.00000 -1.77937 D8 2.51811 0.00000 0.00000 0.00000 0.00000 2.51811 D9 0.39719 0.00000 0.00000 0.00000 0.00000 0.39719 D10 -0.65118 0.00000 0.00000 0.00000 0.00000 -0.65118 D11 -2.80128 0.00000 0.00000 -0.00000 -0.00000 -2.80128 D12 1.42349 -0.00000 0.00000 -0.00000 -0.00000 1.42349 D13 -2.81054 0.00000 0.00000 -0.00000 -0.00000 -2.81054 D14 1.32255 -0.00000 0.00000 -0.00000 -0.00000 1.32255 D15 -0.73586 -0.00000 0.00000 -0.00000 -0.00000 -0.73587 D16 1.39079 0.00000 0.00000 0.00000 0.00000 1.39079 D17 -0.75931 0.00000 0.00000 -0.00000 -0.00000 -0.75931 D18 -2.81773 0.00000 0.00000 -0.00000 -0.00000 -2.81773 D19 0.17371 -0.00000 0.00000 -0.00000 -0.00000 0.17371 D20 -1.87622 -0.00000 0.00000 -0.00000 -0.00000 -1.87623 D21 2.32041 0.00000 0.00000 -0.00000 -0.00000 2.32041 D22 2.16168 -0.00000 0.00000 -0.00000 -0.00000 2.16168 D23 0.11175 -0.00000 0.00000 -0.00000 -0.00000 0.11175 D24 -1.97480 -0.00000 0.00000 -0.00000 -0.00000 -1.97480 D25 -2.00149 -0.00000 0.00000 -0.00000 -0.00000 -2.00149 D26 2.23176 -0.00000 0.00000 -0.00000 -0.00000 2.23176 D27 0.14521 0.00000 0.00000 0.00000 0.00000 0.14521 D28 1.09456 0.00000 0.00000 -0.00000 -0.00000 1.09456 D29 -3.04190 -0.00000 0.00000 -0.00000 -0.00000 -3.04191 D30 -1.05602 -0.00000 0.00000 -0.00000 -0.00000 -1.05602 D31 3.07645 -0.00000 0.00000 -0.00000 -0.00000 3.07644 D32 -1.06002 -0.00000 0.00000 -0.00000 -0.00000 -1.06002 D33 0.92587 -0.00000 0.00000 -0.00000 -0.00000 0.92586 D34 -1.05728 -0.00000 0.00000 -0.00000 -0.00000 -1.05728 D35 1.08944 -0.00000 0.00000 -0.00000 -0.00000 1.08944 D36 3.07533 -0.00000 0.00000 -0.00000 -0.00000 3.07533 D37 -0.58424 0.00000 0.00000 0.00000 0.00000 -0.58424 D38 1.49072 0.00000 0.00000 0.00000 0.00000 1.49072 D39 -2.73775 -0.00000 0.00000 -0.00000 -0.00000 -2.73775 D40 1.44367 -0.00000 0.00000 0.00000 0.00000 1.44367 D41 -2.76455 -0.00000 0.00000 0.00000 0.00000 -2.76455 D42 -0.70984 -0.00000 0.00000 -0.00000 -0.00000 -0.70984 D43 -2.75922 0.00000 0.00000 0.00000 0.00000 -2.75922 D44 -0.68426 0.00000 0.00000 0.00000 0.00000 -0.68426 D45 1.37045 -0.00000 0.00000 -0.00000 -0.00000 1.37045 D46 0.84403 -0.00000 0.00000 -0.00000 -0.00000 0.84402 D47 3.00319 -0.00000 0.00000 -0.00000 -0.00000 3.00319 D48 -1.23288 0.00000 0.00000 0.00000 0.00000 -1.23288 D49 -1.23646 -0.00000 0.00000 -0.00000 -0.00000 -1.23646 D50 0.92271 0.00000 0.00000 0.00000 0.00000 0.92272 D51 2.96982 0.00000 0.00000 0.00000 0.00000 2.96982 D52 3.00434 -0.00000 0.00000 -0.00000 -0.00000 3.00434 D53 -1.11968 -0.00000 0.00000 0.00000 0.00000 -1.11968 D54 0.92743 0.00000 0.00000 0.00000 0.00000 0.92743 D55 1.04283 -0.00000 0.00000 -0.00000 -0.00000 1.04283 D56 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D57 -1.05155 -0.00000 0.00000 0.00000 0.00000 -1.05155 D58 -1.08503 -0.00000 0.00000 0.00000 0.00000 -1.08503 D59 1.00981 0.00000 0.00000 0.00000 0.00000 1.00981 D60 3.10378 -0.00000 0.00000 0.00000 0.00000 3.10378 D61 -3.11273 0.00000 0.00000 0.00000 0.00000 -3.11273 D62 -1.01789 0.00000 0.00000 0.00000 0.00000 -1.01789 D63 1.07608 0.00000 0.00000 0.00000 0.00000 1.07608 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.915430D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8856 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5487 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8871 -DE/DX = 0.0 ! ! R6 R(2,12) 1.6301 -DE/DX = 0.0 ! ! R7 R(2,13) 1.8742 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5501 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0917 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5422 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0958 -DE/DX = 0.0 ! ! R13 R(4,9) 1.0932 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0954 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5382 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0958 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0965 -DE/DX = 0.0 ! ! R19 R(14,15) 1.092 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0929 -DE/DX = 0.0 ! ! R21 R(14,17) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.1792 -DE/DX = 0.0 ! ! A2 A(2,1,20) 114.2658 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.7034 -DE/DX = 0.0 ! ! A4 A(5,1,20) 112.6608 -DE/DX = 0.0 ! ! A5 A(5,1,21) 110.03 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.9829 -DE/DX = 0.0 ! ! A7 A(1,2,3) 96.4544 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.9292 -DE/DX = 0.0 ! ! A9 A(1,2,13) 116.8824 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.7702 -DE/DX = 0.0 ! ! A11 A(3,2,13) 116.9887 -DE/DX = 0.0 ! ! A12 A(12,2,13) 106.5138 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.745 -DE/DX = 0.0 ! ! A14 A(2,3,10) 108.6019 -DE/DX = 0.0 ! ! A15 A(2,3,11) 114.8352 -DE/DX = 0.0 ! ! A16 A(4,3,10) 110.4033 -DE/DX = 0.0 ! ! A17 A(4,3,11) 112.351 -DE/DX = 0.0 ! ! A18 A(10,3,11) 106.8711 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0437 -DE/DX = 0.0 ! ! A20 A(3,4,8) 109.3403 -DE/DX = 0.0 ! ! A21 A(3,4,9) 111.8441 -DE/DX = 0.0 ! ! A22 A(5,4,8) 108.833 -DE/DX = 0.0 ! ! A23 A(5,4,9) 111.1873 -DE/DX = 0.0 ! ! A24 A(8,4,9) 106.514 -DE/DX = 0.0 ! ! A25 A(1,5,4) 108.6955 -DE/DX = 0.0 ! ! A26 A(1,5,6) 112.0085 -DE/DX = 0.0 ! ! A27 A(1,5,7) 109.2407 -DE/DX = 0.0 ! ! A28 A(4,5,6) 111.1398 -DE/DX = 0.0 ! ! A29 A(4,5,7) 109.0366 -DE/DX = 0.0 ! ! A30 A(6,5,7) 106.6562 -DE/DX = 0.0 ! ! A31 A(2,13,14) 114.7876 -DE/DX = 0.0 ! ! A32 A(2,13,18) 107.9471 -DE/DX = 0.0 ! ! A33 A(2,13,19) 107.7792 -DE/DX = 0.0 ! ! A34 A(14,13,18) 109.9492 -DE/DX = 0.0 ! ! A35 A(14,13,19) 110.2182 -DE/DX = 0.0 ! ! A36 A(18,13,19) 105.7377 -DE/DX = 0.0 ! ! A37 A(13,14,15) 111.2458 -DE/DX = 0.0 ! ! A38 A(13,14,16) 111.3874 -DE/DX = 0.0 ! ! A39 A(13,14,17) 111.5714 -DE/DX = 0.0 ! ! A40 A(15,14,16) 107.5846 -DE/DX = 0.0 ! ! A41 A(15,14,17) 107.4658 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.3713 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 15.2762 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -98.4964 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 139.9842 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 137.933 -DE/DX = 0.0 ! ! D5 D(20,1,2,12) 24.1604 -DE/DX = 0.0 ! ! D6 D(20,1,2,13) -97.359 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -101.9505 -DE/DX = 0.0 ! ! D8 D(21,1,2,12) 144.2768 -DE/DX = 0.0 ! ! D9 D(21,1,2,13) 22.7574 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -37.31 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -160.5014 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) 81.56 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -161.0319 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 75.7768 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) -42.1619 -DE/DX = 0.0 ! ! D16 D(21,1,5,4) 79.6863 -DE/DX = 0.0 ! ! D17 D(21,1,5,6) -43.5051 -DE/DX = 0.0 ! ! D18 D(21,1,5,7) -161.4438 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 9.9529 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -107.4997 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) 132.9497 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) 123.8554 -DE/DX = 0.0 ! ! D23 D(12,2,3,10) 6.4027 -DE/DX = 0.0 ! ! D24 D(12,2,3,11) -113.1478 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) -114.677 -DE/DX = 0.0 ! ! D26 D(13,2,3,10) 127.8704 -DE/DX = 0.0 ! ! D27 D(13,2,3,11) 8.3198 -DE/DX = 0.0 ! ! D28 D(1,2,13,14) 62.7136 -DE/DX = 0.0 ! ! D29 D(1,2,13,18) -174.2883 -DE/DX = 0.0 ! ! D30 D(1,2,13,19) -60.5056 -DE/DX = 0.0 ! ! D31 D(3,2,13,14) 176.2674 -DE/DX = 0.0 ! ! D32 D(3,2,13,18) -60.7345 -DE/DX = 0.0 ! ! D33 D(3,2,13,19) 53.0482 -DE/DX = 0.0 ! ! D34 D(12,2,13,14) -60.5775 -DE/DX = 0.0 ! ! D35 D(12,2,13,18) 62.4206 -DE/DX = 0.0 ! ! D36 D(12,2,13,19) 176.2033 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -33.4745 -DE/DX = 0.0 ! ! D38 D(2,3,4,8) 85.4121 -DE/DX = 0.0 ! ! D39 D(2,3,4,9) -156.8615 -DE/DX = 0.0 ! ! D40 D(10,3,4,5) 82.7162 -DE/DX = 0.0 ! ! D41 D(10,3,4,8) -158.3971 -DE/DX = 0.0 ! ! D42 D(10,3,4,9) -40.6708 -DE/DX = 0.0 ! ! D43 D(11,3,4,5) -158.0918 -DE/DX = 0.0 ! ! D44 D(11,3,4,8) -39.2051 -DE/DX = 0.0 ! ! D45 D(11,3,4,9) 78.5213 -DE/DX = 0.0 ! ! D46 D(3,4,5,1) 48.3591 -DE/DX = 0.0 ! ! D47 D(3,4,5,6) 172.0704 -DE/DX = 0.0 ! ! D48 D(3,4,5,7) -70.639 -DE/DX = 0.0 ! ! D49 D(8,4,5,1) -70.8437 -DE/DX = 0.0 ! ! D50 D(8,4,5,6) 52.8677 -DE/DX = 0.0 ! ! D51 D(8,4,5,7) 170.1582 -DE/DX = 0.0 ! ! D52 D(9,4,5,1) 172.136 -DE/DX = 0.0 ! ! D53 D(9,4,5,6) -64.1527 -DE/DX = 0.0 ! ! D54 D(9,4,5,7) 53.1379 -DE/DX = 0.0 ! ! D55 D(2,13,14,15) 59.7497 -DE/DX = 0.0 ! ! D56 D(2,13,14,16) 179.7752 -DE/DX = 0.0 ! ! D57 D(2,13,14,17) -60.2494 -DE/DX = 0.0 ! ! D58 D(18,13,14,15) -62.1676 -DE/DX = 0.0 ! ! D59 D(18,13,14,16) 57.8579 -DE/DX = 0.0 ! ! D60 D(18,13,14,17) 177.8332 -DE/DX = 0.0 ! ! D61 D(19,13,14,15) -178.3462 -DE/DX = 0.0 ! ! D62 D(19,13,14,16) -58.3208 -DE/DX = 0.0 ! ! D63 D(19,13,14,17) 61.6546 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.000000 2 14 0 0.000000 -0.000000 1.885595 3 6 0 1.875097 0.000000 2.097725 4 6 0 2.407784 0.260246 0.665470 5 6 0 1.454648 -0.397298 -0.353103 6 1 0 1.718479 -0.118603 -1.376927 7 1 0 1.557544 -1.485860 -0.287608 8 1 0 2.434820 1.339750 0.478894 9 1 0 3.431411 -0.102526 0.540020 10 1 0 2.187083 -0.989718 2.447062 11 1 0 2.254822 0.725154 2.820017 12 9 0 -0.617744 -1.402427 2.441217 13 6 0 -0.951823 1.374198 2.733023 14 6 0 -2.464443 1.378355 2.453600 15 1 0 -2.929735 0.446060 2.780249 16 1 0 -2.964074 2.197648 2.976543 17 1 0 -2.675854 1.494586 1.387529 18 1 0 -0.770957 1.295283 3.810900 19 1 0 -0.507097 2.328278 2.425892 20 1 0 -0.738616 -0.666618 -0.448523 21 1 0 -0.213643 1.009396 -0.369493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885595 0.000000 3 C 2.813617 1.887058 0.000000 4 C 2.511574 2.711800 1.550108 0.000000 5 C 1.548718 2.699187 2.518170 1.542182 0.000000 6 H 2.205258 3.689347 3.480201 2.188620 1.093386 7 H 2.171737 3.058845 2.828149 2.163366 1.095374 8 H 2.820039 3.114817 2.174588 1.095842 2.161086 9 H 3.475157 3.687230 2.204329 1.093230 2.189099 10 H 3.427972 2.465385 1.094949 2.187507 2.954378 11 H 3.682739 2.546216 1.091670 2.209436 3.459605 12 F 2.882352 1.630069 2.880807 3.882213 3.621231 13 C 3.203718 1.874173 3.206791 4.099101 4.295751 14 C 3.740788 2.880273 4.567069 5.309066 5.137100 15 H 4.063509 3.095598 4.873523 5.744209 5.454536 16 H 4.740802 3.847799 5.386980 6.160475 6.111087 17 H 3.364404 3.105165 4.842450 5.280941 4.865189 18 H 4.098181 2.445185 3.407981 4.590145 5.015682 19 H 3.400438 2.443347 3.347151 3.984015 4.358901 20 H 1.091378 2.537329 3.709347 3.464086 2.211796 21 H 1.095924 2.479908 3.386573 2.916206 2.182258 6 7 8 9 10 6 H 0.000000 7 H 1.755536 0.000000 8 H 2.466578 3.056339 0.000000 9 H 2.570813 2.471833 1.754163 0.000000 10 H 3.949851 2.849718 3.059654 2.443823 0.000000 11 H 4.314386 3.877126 2.427135 2.695886 1.756266 12 F 4.656647 3.490748 4.548450 4.658321 2.835034 13 C 5.123540 4.858093 4.068371 5.118860 3.939874 14 C 5.866059 5.647506 5.282399 6.373060 5.219628 15 H 6.261538 5.768860 5.905368 6.766370 5.324876 16 H 6.800296 6.683408 6.010183 7.220088 6.080631 17 H 5.436428 5.441580 5.193128 6.369279 5.562601 18 H 5.925362 5.473065 4.623986 5.505672 3.978855 19 H 5.040024 5.116001 3.663723 4.997716 4.274126 20 H 2.683200 2.443236 3.867338 4.322562 4.128986 21 H 2.453651 3.061064 2.800580 3.917908 4.206296 11 12 13 14 15 11 H 0.000000 12 F 3.594680 0.000000 13 C 3.272828 2.811834 0.000000 14 C 4.778326 3.338143 1.538218 0.000000 15 H 5.192216 2.979455 2.185362 1.091957 0.000000 16 H 5.424907 4.330402 2.187813 1.092860 1.762887 17 H 5.191879 3.706583 2.190235 1.093028 1.761684 18 H 3.234538 3.029380 1.095791 2.171879 2.538453 19 H 3.217691 3.732377 1.096530 2.175851 3.088283 20 H 4.645541 2.984397 3.785846 3.947494 4.057589 21 H 4.043153 3.725625 3.209922 3.629336 4.197068 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513995 3.088863 0.000000 19 H 2.521313 2.544946 1.747840 0.000000 20 H 4.988764 3.434353 4.689646 4.157555 0.000000 21 H 4.491411 3.063497 4.227057 3.104793 1.758086 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659464 1.389395 0.250218 2 14 0 0.260387 -0.254774 0.172436 3 6 0 -1.206097 -1.291051 -0.407688 4 6 0 -2.286525 -0.236348 -0.758562 5 6 0 -2.147777 0.964087 0.199577 6 1 0 -2.799298 1.788096 -0.103775 7 1 0 -2.470825 0.660850 1.201341 8 1 0 -2.133570 0.111819 -1.786305 9 1 0 -3.294373 -0.658149 -0.720108 10 1 0 -1.541331 -1.918609 0.424599 11 1 0 -0.992580 -1.960421 -1.243212 12 9 0 0.702294 -0.715705 1.672232 13 6 0 1.810115 -0.309829 -0.880102 14 6 0 2.941305 0.621320 -0.411610 15 1 0 3.259979 0.376954 0.603822 16 1 0 3.817084 0.542253 -1.060534 17 1 0 2.626957 1.668168 -0.413812 18 1 0 2.165012 -1.346268 -0.904586 19 1 0 1.523562 -0.069155 -1.910802 20 1 0 -0.424482 1.993711 1.128109 21 1 0 -0.411542 1.993484 -0.629929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7062247 1.1094506 1.0812098 B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C Si,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 F,2,B11,1,A10,5,D9,0 C,2,B12,1,A11,5,D10,0 C,13,B13,2,A12,1,D11,0 H,14,B14,13,A13,2,D12,0 H,14,B15,13,A14,2,D13,0 H,14,B16,13,A15,2,D14,0 H,13,B17,2,A16,1,D15,0 H,13,B18,2,A17,1,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.88559476 B2=1.88705834 B3=1.55010827 B4=1.54218207 B5=1.09338597 B6=1.09537382 B7=1.09584236 B8=1.09323025 B9=1.0949494 B10=1.09167046 B11=1.63006942 B12=1.87417293 B13=1.53821781 B14=1.09195696 B15=1.09285992 B16=1.09302802 B17=1.09579065 B18=1.09653048 B19=1.09137767 B20=1.09592397 A1=96.45443227 A2=103.7449729 A3=109.0436668 A4=111.1397744 A5=109.0365724 A6=109.3402766 A7=111.84409 A8=108.6018899 A9=114.835236 A10=109.9291561 A11=116.8824429 A12=114.7876125 A13=111.2458279 A14=111.3873734 A15=111.5713658 A16=107.9471103 A17=107.7792326 A18=114.2657747 A19=109.7034371 D1=9.95289041 D2=-33.47454895 D3=172.0703941 D4=-70.63903149 D5=85.4121326 D6=-156.8615047 D7=-107.4997398 D8=132.949708 D9=-98.49639201 D10=139.9842167 D11=62.71358388 D12=59.74969153 D13=179.7751682 D14=-60.24944472 D15=-174.2883166 D16=-60.5056257 D17=137.9330116 D18=-101.9505352 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-20\FOpt\RB3LYP\6-311+G(2d,p)\C6H13F1Si1\ESSELMAN\25 -Jun-2025\0\\#N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTi ght) FREQ(Anharmonic,vibrot) int=ultrafine\\C6H13FSi 1-ETHYL-1-FLUOROS ILACYCLOPENTANE conformer B C1 29Si\\0,1\C,0.,0.,0.\Si,0.,0.,1.8855947 61\C,1.875097363,0.,2.0977246196\C,2.4077844904,0.2602458268,0.6654703 895\C,1.4546475719,-0.3972980674,-0.3531029177\H,1.7184786387,-0.11860 34658,-1.3769268131\H,1.5575443089,-1.4858596986,-0.287607592\H,2.4348 200933,1.3397497334,0.4788937003\H,3.4314109944,-0.1025258984,0.540019 8437\H,2.1870833223,-0.9897182581,2.4470621693\H,2.2548220352,0.725153 7283,2.8200165498\F,-0.6177439754,-1.4024274212,2.4412169468\C,-0.9518 233505,1.3741983491,2.733023445\C,-2.4644432695,1.3783547185,2.4535995 083\H,-2.929735439,0.4460601986,2.7802493699\H,-2.9640739689,2.1976480 907,2.9765434241\H,-2.675853513,1.4945855113,1.3875289833\H,-0.7709574 559,1.2952828928,3.8108996103\H,-0.5070966015,2.3282778337,2.425892296 1\H,-0.7386155027,-0.6666177165,-0.4485233328\H,-0.213643188,1.0093964 021,-0.369492667\\Version=ES64L-G16RevC.01\State=1-A\HF=-626.0348574\R MSD=2.740e-09\RMSF=4.416e-07\Dipole=0.2494707,0.6601388,-0.2187503\Qua drupole=0.394423,-0.936538,0.5421151,-1.4309705,0.3560322,1.4406671\PG =C01 [X(C6H13F1Si1)]\\@ The archive entry for this job was punched. THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 10 minutes 28.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 20.7 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 25 17:57:24 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=21,40=1,80=1/1,6,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101,69=2/1; 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=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,70=1,71=2/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(3); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; 3/5=4,6=6,7=112,11=2,14=-2,25=1,30=1,70=5,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1,70=1,71=1/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(-8); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" ------------------------------------------------------------- C6H13FSi 1-ETHYL-1-FLUOROSILACYCLOPENTANE conformer B C1 29Si ------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. Si,0,0.,0.,1.885594761 C,0,1.875097363,0.,2.0977246196 C,0,2.4077844904,0.2602458268,0.6654703895 C,0,1.4546475719,-0.3972980674,-0.3531029177 H,0,1.7184786387,-0.1186034658,-1.3769268131 H,0,1.5575443089,-1.4858596986,-0.287607592 H,0,2.4348200933,1.3397497334,0.4788937003 H,0,3.4314109944,-0.1025258984,0.5400198437 H,0,2.1870833223,-0.9897182581,2.4470621693 H,0,2.2548220352,0.7251537283,2.8200165498 F,0,-0.6177439754,-1.4024274212,2.4412169468 C,0,-0.9518233505,1.3741983491,2.733023445 C,0,-2.4644432695,1.3783547185,2.4535995083 H,0,-2.929735439,0.4460601986,2.7802493699 H,0,-2.9640739689,2.1976480907,2.9765434241 H,0,-2.675853513,1.4945855113,1.3875289833 H,0,-0.7709574559,1.2952828928,3.8108996103 H,0,-0.5070966015,2.3282778337,2.4258922961 H,0,-0.7386155027,-0.6666177165,-0.4485233328 H,0,-0.213643188,1.0093964021,-0.369492667 Recover connectivity data from disk. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8856 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5487 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0914 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0959 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8871 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.6301 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.8742 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5501 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0949 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0917 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5422 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0958 calculate D2E/DX2 analytically ! ! R13 R(4,9) 1.0932 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0934 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0954 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.5382 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.0958 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0965 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.092 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.093 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.1792 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 114.2658 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.7034 calculate D2E/DX2 analytically ! ! A4 A(5,1,20) 112.6608 calculate D2E/DX2 analytically ! ! A5 A(5,1,21) 110.03 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.9829 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 96.4544 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 109.9292 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 116.8824 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 109.7702 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 116.9887 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 106.5138 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 103.745 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 108.6019 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 114.8352 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 110.4033 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 112.351 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 106.8711 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.0437 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 109.3403 calculate D2E/DX2 analytically ! ! A21 A(3,4,9) 111.8441 calculate D2E/DX2 analytically ! ! A22 A(5,4,8) 108.833 calculate D2E/DX2 analytically ! ! A23 A(5,4,9) 111.1873 calculate D2E/DX2 analytically ! ! A24 A(8,4,9) 106.514 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 108.6955 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 112.0085 calculate D2E/DX2 analytically ! ! A27 A(1,5,7) 109.2407 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 111.1398 calculate D2E/DX2 analytically ! ! A29 A(4,5,7) 109.0366 calculate D2E/DX2 analytically ! ! A30 A(6,5,7) 106.6562 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 114.7876 calculate D2E/DX2 analytically ! ! A32 A(2,13,18) 107.9471 calculate D2E/DX2 analytically ! ! A33 A(2,13,19) 107.7792 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 109.9492 calculate D2E/DX2 analytically ! ! A35 A(14,13,19) 110.2182 calculate D2E/DX2 analytically ! ! A36 A(18,13,19) 105.7377 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 111.2458 calculate D2E/DX2 analytically ! ! A38 A(13,14,16) 111.3874 calculate D2E/DX2 analytically ! ! A39 A(13,14,17) 111.5714 calculate D2E/DX2 analytically ! ! A40 A(15,14,16) 107.5846 calculate D2E/DX2 analytically ! ! A41 A(15,14,17) 107.4658 calculate D2E/DX2 analytically ! ! A42 A(16,14,17) 107.3713 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 15.2762 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,12) -98.4964 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,13) 139.9842 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 137.933 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,12) 24.1604 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,13) -97.359 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -101.9505 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,12) 144.2768 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,13) 22.7574 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -37.31 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) -160.5014 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,7) 81.56 calculate D2E/DX2 analytically ! ! D13 D(20,1,5,4) -161.0319 calculate D2E/DX2 analytically ! ! D14 D(20,1,5,6) 75.7768 calculate D2E/DX2 analytically ! ! D15 D(20,1,5,7) -42.1619 calculate D2E/DX2 analytically ! ! D16 D(21,1,5,4) 79.6863 calculate D2E/DX2 analytically ! ! D17 D(21,1,5,6) -43.5051 calculate D2E/DX2 analytically ! ! D18 D(21,1,5,7) -161.4438 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 9.9529 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -107.4997 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,11) 132.9497 calculate D2E/DX2 analytically ! ! D22 D(12,2,3,4) 123.8554 calculate D2E/DX2 analytically ! ! D23 D(12,2,3,10) 6.4027 calculate D2E/DX2 analytically ! ! D24 D(12,2,3,11) -113.1478 calculate D2E/DX2 analytically ! ! D25 D(13,2,3,4) -114.677 calculate D2E/DX2 analytically ! ! D26 D(13,2,3,10) 127.8704 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,11) 8.3198 calculate D2E/DX2 analytically ! ! D28 D(1,2,13,14) 62.7136 calculate D2E/DX2 analytically ! ! D29 D(1,2,13,18) -174.2883 calculate D2E/DX2 analytically ! ! D30 D(1,2,13,19) -60.5056 calculate D2E/DX2 analytically ! ! D31 D(3,2,13,14) 176.2674 calculate D2E/DX2 analytically ! ! D32 D(3,2,13,18) -60.7345 calculate D2E/DX2 analytically ! ! D33 D(3,2,13,19) 53.0482 calculate D2E/DX2 analytically ! ! D34 D(12,2,13,14) -60.5775 calculate D2E/DX2 analytically ! ! D35 D(12,2,13,18) 62.4206 calculate D2E/DX2 analytically ! ! D36 D(12,2,13,19) 176.2033 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -33.4745 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,8) 85.4121 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,9) -156.8615 calculate D2E/DX2 analytically ! ! D40 D(10,3,4,5) 82.7162 calculate D2E/DX2 analytically ! ! D41 D(10,3,4,8) -158.3971 calculate D2E/DX2 analytically ! ! D42 D(10,3,4,9) -40.6708 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,5) -158.0918 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,8) -39.2051 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,9) 78.5213 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,1) 48.3591 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,6) 172.0704 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,7) -70.639 calculate D2E/DX2 analytically ! ! D49 D(8,4,5,1) -70.8437 calculate D2E/DX2 analytically ! ! D50 D(8,4,5,6) 52.8677 calculate D2E/DX2 analytically ! ! D51 D(8,4,5,7) 170.1582 calculate D2E/DX2 analytically ! ! D52 D(9,4,5,1) 172.136 calculate D2E/DX2 analytically ! ! D53 D(9,4,5,6) -64.1527 calculate D2E/DX2 analytically ! ! D54 D(9,4,5,7) 53.1379 calculate D2E/DX2 analytically ! ! D55 D(2,13,14,15) 59.7497 calculate D2E/DX2 analytically ! ! D56 D(2,13,14,16) 179.7752 calculate D2E/DX2 analytically ! ! D57 D(2,13,14,17) -60.2494 calculate D2E/DX2 analytically ! ! D58 D(18,13,14,15) -62.1676 calculate D2E/DX2 analytically ! ! D59 D(18,13,14,16) 57.8579 calculate D2E/DX2 analytically ! ! D60 D(18,13,14,17) 177.8332 calculate D2E/DX2 analytically ! ! D61 D(19,13,14,15) -178.3462 calculate D2E/DX2 analytically ! ! D62 D(19,13,14,16) -58.3208 calculate D2E/DX2 analytically ! ! D63 D(19,13,14,17) 61.6546 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.000000 2 14 0 0.000000 -0.000000 1.885595 3 6 0 1.875097 0.000000 2.097725 4 6 0 2.407784 0.260246 0.665470 5 6 0 1.454648 -0.397298 -0.353103 6 1 0 1.718479 -0.118603 -1.376927 7 1 0 1.557544 -1.485860 -0.287608 8 1 0 2.434820 1.339750 0.478894 9 1 0 3.431411 -0.102526 0.540020 10 1 0 2.187083 -0.989718 2.447062 11 1 0 2.254822 0.725154 2.820017 12 9 0 -0.617744 -1.402427 2.441217 13 6 0 -0.951823 1.374198 2.733023 14 6 0 -2.464443 1.378355 2.453600 15 1 0 -2.929735 0.446060 2.780249 16 1 0 -2.964074 2.197648 2.976543 17 1 0 -2.675854 1.494586 1.387529 18 1 0 -0.770957 1.295283 3.810900 19 1 0 -0.507097 2.328278 2.425892 20 1 0 -0.738616 -0.666618 -0.448523 21 1 0 -0.213643 1.009396 -0.369493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885595 0.000000 3 C 2.813617 1.887058 0.000000 4 C 2.511574 2.711800 1.550108 0.000000 5 C 1.548718 2.699187 2.518170 1.542182 0.000000 6 H 2.205258 3.689347 3.480201 2.188620 1.093386 7 H 2.171737 3.058845 2.828149 2.163366 1.095374 8 H 2.820039 3.114817 2.174588 1.095842 2.161086 9 H 3.475157 3.687230 2.204329 1.093230 2.189099 10 H 3.427972 2.465385 1.094949 2.187507 2.954378 11 H 3.682739 2.546216 1.091670 2.209436 3.459605 12 F 2.882352 1.630069 2.880807 3.882213 3.621231 13 C 3.203718 1.874173 3.206791 4.099101 4.295751 14 C 3.740788 2.880273 4.567069 5.309066 5.137100 15 H 4.063509 3.095598 4.873523 5.744209 5.454536 16 H 4.740802 3.847799 5.386980 6.160475 6.111087 17 H 3.364404 3.105165 4.842450 5.280941 4.865189 18 H 4.098181 2.445185 3.407981 4.590145 5.015682 19 H 3.400438 2.443347 3.347151 3.984015 4.358901 20 H 1.091378 2.537329 3.709347 3.464086 2.211796 21 H 1.095924 2.479908 3.386573 2.916206 2.182258 6 7 8 9 10 6 H 0.000000 7 H 1.755536 0.000000 8 H 2.466578 3.056339 0.000000 9 H 2.570813 2.471833 1.754163 0.000000 10 H 3.949851 2.849718 3.059654 2.443823 0.000000 11 H 4.314386 3.877126 2.427135 2.695886 1.756266 12 F 4.656647 3.490748 4.548450 4.658321 2.835034 13 C 5.123540 4.858093 4.068371 5.118860 3.939874 14 C 5.866059 5.647506 5.282399 6.373060 5.219628 15 H 6.261538 5.768860 5.905368 6.766370 5.324876 16 H 6.800296 6.683408 6.010183 7.220088 6.080631 17 H 5.436428 5.441580 5.193128 6.369279 5.562601 18 H 5.925362 5.473065 4.623986 5.505672 3.978855 19 H 5.040024 5.116001 3.663723 4.997716 4.274126 20 H 2.683200 2.443236 3.867338 4.322562 4.128986 21 H 2.453651 3.061064 2.800580 3.917908 4.206296 11 12 13 14 15 11 H 0.000000 12 F 3.594680 0.000000 13 C 3.272828 2.811834 0.000000 14 C 4.778326 3.338143 1.538218 0.000000 15 H 5.192216 2.979455 2.185362 1.091957 0.000000 16 H 5.424907 4.330402 2.187813 1.092860 1.762887 17 H 5.191879 3.706583 2.190235 1.093028 1.761684 18 H 3.234538 3.029380 1.095791 2.171879 2.538453 19 H 3.217691 3.732377 1.096530 2.175851 3.088283 20 H 4.645541 2.984397 3.785846 3.947494 4.057589 21 H 4.043153 3.725625 3.209922 3.629336 4.197068 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513995 3.088863 0.000000 19 H 2.521313 2.544946 1.747840 0.000000 20 H 4.988764 3.434353 4.689646 4.157555 0.000000 21 H 4.491411 3.063497 4.227057 3.104793 1.758086 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659464 1.389395 0.250218 2 14 0 0.260387 -0.254774 0.172436 3 6 0 -1.206097 -1.291051 -0.407688 4 6 0 -2.286525 -0.236348 -0.758562 5 6 0 -2.147777 0.964087 0.199577 6 1 0 -2.799298 1.788096 -0.103775 7 1 0 -2.470825 0.660850 1.201341 8 1 0 -2.133570 0.111819 -1.786305 9 1 0 -3.294373 -0.658149 -0.720108 10 1 0 -1.541331 -1.918609 0.424599 11 1 0 -0.992580 -1.960421 -1.243212 12 9 0 0.702294 -0.715705 1.672232 13 6 0 1.810115 -0.309829 -0.880102 14 6 0 2.941305 0.621320 -0.411610 15 1 0 3.259979 0.376954 0.603822 16 1 0 3.817084 0.542253 -1.060534 17 1 0 2.626957 1.668168 -0.413812 18 1 0 2.165012 -1.346268 -0.904586 19 1 0 1.523562 -0.069155 -1.910802 20 1 0 -0.424482 1.993711 1.128109 21 1 0 -0.411542 1.993484 -0.629929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7062247 1.1094506 1.0812098 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9386561491 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034857418 A.U. after 1 cycles NFock= 1 Conv=0.79D-09 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51668407D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083468463. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -66.10930 -24.64787 -10.17197 -10.17100 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15280 -10.15260 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16477 -0.80774 -0.76044 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62027 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47206 -0.46751 -0.44924 -0.44090 -0.43052 Alpha occ. eigenvalues -- -0.41330 -0.40904 -0.39087 -0.37100 -0.36565 Alpha occ. eigenvalues -- -0.35563 -0.35473 -0.34008 -0.33069 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01890 0.03326 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05094 0.05548 0.05894 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08215 0.08564 0.08833 Alpha virt. eigenvalues -- 0.09912 0.10346 0.10761 0.11362 0.11570 Alpha virt. eigenvalues -- 0.11923 0.12468 0.12823 0.13473 0.14438 Alpha virt. eigenvalues -- 0.14672 0.15240 0.15686 0.16231 0.16394 Alpha virt. eigenvalues -- 0.17197 0.18168 0.20080 0.20547 0.20806 Alpha virt. eigenvalues -- 0.21160 0.22855 0.22941 0.24351 0.24931 Alpha virt. eigenvalues -- 0.25708 0.26262 0.26759 0.28081 0.29524 Alpha virt. eigenvalues -- 0.30322 0.30514 0.30928 0.32899 0.33453 Alpha virt. eigenvalues -- 0.33969 0.35526 0.36191 0.36942 0.37658 Alpha virt. eigenvalues -- 0.39797 0.41177 0.42061 0.42234 0.43501 Alpha virt. eigenvalues -- 0.44425 0.46188 0.46710 0.47215 0.48903 Alpha virt. eigenvalues -- 0.51202 0.51345 0.52132 0.54721 0.55189 Alpha virt. eigenvalues -- 0.55725 0.57296 0.58151 0.60240 0.60991 Alpha virt. eigenvalues -- 0.62153 0.62997 0.63683 0.63860 0.65073 Alpha virt. eigenvalues -- 0.66344 0.67076 0.67320 0.70550 0.70847 Alpha virt. eigenvalues -- 0.71900 0.72297 0.73415 0.74243 0.75117 Alpha virt. eigenvalues -- 0.75443 0.76407 0.77445 0.80264 0.80933 Alpha virt. eigenvalues -- 0.83221 0.85843 0.86587 0.88229 0.89273 Alpha virt. eigenvalues -- 0.92241 0.94072 0.95535 0.97465 0.98424 Alpha virt. eigenvalues -- 1.04010 1.05340 1.06667 1.08564 1.09040 Alpha virt. eigenvalues -- 1.13124 1.14719 1.15527 1.18228 1.18950 Alpha virt. eigenvalues -- 1.23318 1.23891 1.25447 1.27061 1.28441 Alpha virt. eigenvalues -- 1.29368 1.31077 1.32947 1.35476 1.36876 Alpha virt. eigenvalues -- 1.38139 1.38575 1.39957 1.43556 1.44083 Alpha virt. eigenvalues -- 1.46133 1.47684 1.48677 1.51035 1.52508 Alpha virt. eigenvalues -- 1.57125 1.65110 1.68292 1.69483 1.72964 Alpha virt. eigenvalues -- 1.73782 1.77952 1.80025 1.80539 1.82428 Alpha virt. eigenvalues -- 1.84291 1.86692 1.87276 1.88371 1.89876 Alpha virt. eigenvalues -- 1.91682 1.93563 1.98024 1.99884 2.02068 Alpha virt. eigenvalues -- 2.02908 2.07603 2.09207 2.12002 2.14082 Alpha virt. eigenvalues -- 2.16149 2.18104 2.19684 2.21549 2.22853 Alpha virt. eigenvalues -- 2.23693 2.25752 2.27147 2.28578 2.30693 Alpha virt. eigenvalues -- 2.32580 2.33644 2.35009 2.37580 2.38634 Alpha virt. eigenvalues -- 2.39603 2.42696 2.43700 2.46507 2.47299 Alpha virt. eigenvalues -- 2.51811 2.56414 2.57196 2.60899 2.64468 Alpha virt. eigenvalues -- 2.70414 2.73795 2.75545 2.76776 2.78107 Alpha virt. eigenvalues -- 2.80012 2.80947 2.81542 2.83482 2.84832 Alpha virt. eigenvalues -- 2.87113 2.90120 2.91210 2.98226 3.03600 Alpha virt. eigenvalues -- 3.12030 3.20645 3.21807 3.23707 3.26780 Alpha virt. eigenvalues -- 3.27635 3.28671 3.29458 3.32914 3.35971 Alpha virt. eigenvalues -- 3.40592 3.41884 3.44019 3.44730 3.47410 Alpha virt. eigenvalues -- 3.49566 3.51079 3.52602 3.54720 3.55479 Alpha virt. eigenvalues -- 3.55915 3.58776 3.60680 3.60853 3.63603 Alpha virt. eigenvalues -- 3.65348 3.65862 3.69919 3.72947 3.73956 Alpha virt. eigenvalues -- 3.80086 3.81732 3.85867 3.90927 3.93746 Alpha virt. eigenvalues -- 4.18902 4.19713 4.21145 4.23238 4.23796 Alpha virt. eigenvalues -- 4.27805 4.31094 4.39671 4.41635 4.42210 Alpha virt. eigenvalues -- 4.46360 5.97228 6.40391 6.43807 6.49435 Alpha virt. eigenvalues -- 9.10151 9.10296 9.23270 9.27069 9.46466 Alpha virt. eigenvalues -- 11.54713 11.66560 11.74040 23.85183 23.89533 Alpha virt. eigenvalues -- 23.96526 23.99479 24.01473 24.04325 66.89344 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761125 0.238733 0.014163 -0.053712 0.042246 -0.024197 2 Si 0.238733 11.529279 0.297719 -0.063267 -0.042822 0.001738 3 C 0.014163 0.297719 5.729601 0.092800 -0.066980 0.012158 4 C -0.053712 -0.063267 0.092800 5.301091 0.125346 -0.032615 5 C 0.042246 -0.042822 -0.066980 0.125346 5.383155 0.399149 6 H -0.024197 0.001738 0.012158 -0.032615 0.399149 0.608640 7 H -0.081753 0.018622 -0.009816 -0.049537 0.463869 -0.040309 8 H -0.008236 0.014310 -0.070025 0.453398 -0.054547 -0.008769 9 H 0.018775 0.003667 -0.018881 0.396413 -0.042621 -0.000699 10 H -0.015244 -0.006590 0.400809 -0.056284 0.020209 -0.000147 11 H 0.000955 -0.034214 0.383696 -0.018249 0.013601 -0.000186 12 F 0.049244 0.290467 0.017304 -0.008189 -0.025371 -0.000070 13 C -0.030054 0.267990 -0.077403 0.071023 -0.017127 -0.000998 14 C 0.043031 -0.112746 -0.003731 0.004125 -0.016775 -0.000152 15 H -0.001446 -0.002852 -0.000621 -0.000458 -0.000468 0.000001 16 H 0.000499 0.007064 0.000729 0.000307 -0.000076 -0.000000 17 H -0.005021 0.000114 -0.002001 -0.000489 0.001962 0.000007 18 H -0.000497 -0.031429 -0.010921 0.001034 0.001528 0.000008 19 H -0.000898 0.001340 0.007497 -0.006333 -0.001769 0.000031 20 H 0.396459 -0.029297 -0.001284 0.014151 -0.015663 -0.001318 21 H 0.373999 -0.010498 -0.014294 0.013377 -0.035448 -0.012368 7 8 9 10 11 12 1 C -0.081753 -0.008236 0.018775 -0.015244 0.000955 0.049244 2 Si 0.018622 0.014310 0.003667 -0.006590 -0.034214 0.290467 3 C -0.009816 -0.070025 -0.018881 0.400809 0.383696 0.017304 4 C -0.049537 0.453398 0.396413 -0.056284 -0.018249 -0.008189 5 C 0.463869 -0.054547 -0.042621 0.020209 0.013601 -0.025371 6 H -0.040309 -0.008769 -0.000699 -0.000147 -0.000186 -0.000070 7 H 0.588014 0.007966 -0.007834 0.000814 -0.000246 -0.000651 8 H 0.007966 0.604621 -0.040332 0.007614 -0.010806 -0.000154 9 H -0.007834 -0.040332 0.604949 -0.011540 -0.000669 -0.000045 10 H 0.000814 0.007614 -0.011540 0.563043 -0.030089 -0.001547 11 H -0.000246 -0.010806 -0.000669 -0.030089 0.575121 0.000669 12 F -0.000651 -0.000154 -0.000045 -0.001547 0.000669 9.253203 13 C 0.000840 -0.001128 -0.001453 -0.001259 0.001467 -0.023503 14 C -0.000692 -0.000122 0.000348 -0.001714 0.002823 -0.020187 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003723 19 H 0.000000 0.000171 0.000022 0.000037 0.000433 0.002366 20 H -0.008450 -0.000140 -0.000178 0.000020 0.000007 -0.002600 21 H 0.007512 0.001012 -0.000134 -0.000136 -0.000177 0.000630 13 14 15 16 17 18 1 C -0.030054 0.043031 -0.001446 0.000499 -0.005021 -0.000497 2 Si 0.267990 -0.112746 -0.002852 0.007064 0.000114 -0.031429 3 C -0.077403 -0.003731 -0.000621 0.000729 -0.002001 -0.010921 4 C 0.071023 0.004125 -0.000458 0.000307 -0.000489 0.001034 5 C -0.017127 -0.016775 -0.000468 -0.000076 0.001962 0.001528 6 H -0.000998 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001128 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001259 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001467 0.002823 0.000005 -0.000015 0.000015 0.001409 12 F -0.023503 -0.020187 0.003297 -0.000234 -0.000508 -0.003723 13 C 5.537906 0.072790 -0.069327 -0.028772 -0.045790 0.413406 14 C 0.072790 5.339422 0.444961 0.396278 0.415639 -0.026768 15 H -0.069327 0.444961 0.547973 -0.031155 -0.031761 -0.005095 16 H -0.028772 0.396278 -0.031155 0.586902 -0.032751 -0.007438 17 H -0.045790 0.415639 -0.031761 -0.032751 0.577140 0.007488 18 H 0.413406 -0.026768 -0.005095 -0.007438 0.007488 0.572248 19 H 0.377899 -0.039633 0.007424 -0.007825 -0.005884 -0.035214 20 H -0.004174 0.001971 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009822 -0.002915 0.000086 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000898 0.396459 0.373999 2 Si 0.001340 -0.029297 -0.010498 3 C 0.007497 -0.001284 -0.014294 4 C -0.006333 0.014151 0.013377 5 C -0.001769 -0.015663 -0.035448 6 H 0.000031 -0.001318 -0.012368 7 H 0.000000 -0.008450 0.007512 8 H 0.000171 -0.000140 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002366 -0.002600 0.000630 13 C 0.377899 -0.004174 0.009822 14 C -0.039633 0.001971 -0.002915 15 H 0.007424 0.000073 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005884 -0.000203 0.000593 18 H -0.035214 -0.000100 -0.000046 19 H 0.579626 0.000100 -0.000067 20 H 0.000100 0.561056 -0.031815 21 H -0.000067 -0.031815 0.577982 Mulliken charges: 1 1 C -0.718170 2 Si 1.662669 3 C -0.680519 4 C -0.183933 5 C -0.131398 6 H 0.100093 7 H 0.111638 8 H 0.105096 9 H 0.100212 10 H 0.131963 11 H 0.114449 12 F -0.530400 13 C -0.452155 14 C -0.495955 15 H 0.139349 16 H 0.116577 17 H 0.121433 18 H 0.124021 19 H 0.120674 20 H 0.121376 21 H 0.122982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473813 2 Si 1.662669 3 C -0.434107 4 C 0.021375 5 C 0.080333 12 F -0.530400 13 C -0.207461 14 C -0.118597 APT charges: 1 1 C -0.294173 2 Si 1.581159 3 C -0.291188 4 C 0.115264 5 C 0.120463 6 H -0.059612 7 H -0.039926 8 H -0.044852 9 H -0.054482 10 H -0.019775 11 H -0.002915 12 F -0.695650 13 C -0.276813 14 C 0.091138 15 H -0.007637 16 H -0.046752 17 H -0.015170 18 H -0.026067 19 H -0.013837 20 H -0.008662 21 H -0.010512 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313347 2 Si 1.581159 3 C -0.313878 4 C 0.015930 5 C 0.020925 12 F -0.695650 13 C -0.316718 14 C 0.021579 Electronic spatial extent (au): = 1312.7528 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3877 Y= 0.5043 Z= -1.7669 Tot= 1.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2740 YY= -57.9126 ZZ= -60.6564 XY= 0.3449 XZ= -1.9457 YZ= 1.3245 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3403 YY= 0.7017 ZZ= -2.0421 XY= 0.3449 XZ= -1.9457 YZ= 1.3245 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0890 YYY= -6.4675 ZZZ= 4.9928 XYY= 2.1203 XXY= -3.2705 XXZ= 4.4423 XZZ= -1.2345 YZZ= 2.0577 YYZ= 3.0955 XYZ= 2.4053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4271 YYYY= -363.3891 ZZZZ= -288.9770 XXXY= -7.3976 XXXZ= 3.9658 YYYX= -6.3745 YYYZ= -8.9170 ZZZX= 2.2694 ZZZY= -3.1443 XXYY= -256.2407 XXZZ= -242.0971 YYZZ= -107.1557 XXYZ= -5.0572 YYXZ= 1.6705 ZZXY= 1.3582 N-N= 4.849386561491D+02 E-N=-2.446226621971D+03 KE= 6.240394456238D+02 Exact polarizability: 108.075 0.779 88.510 -0.633 2.806 80.900 Approx polarizability: 132.847 -0.446 124.777 -0.209 0.461 122.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8747 -0.0011 0.0015 0.0018 7.9888 9.7885 Low frequencies --- 54.4955 75.0089 115.5354 Diagonal vibrational polarizability: 18.3725083 9.6815287 7.6857157 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 -- 54.4762 74.9982 115.5339 Red. masses -- 2.7920 2.2897 2.8702 Frc consts -- 0.0049 0.0076 0.0226 IR Inten -- 0.0636 0.6950 0.3974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.09 -0.07 0.00 0.09 0.08 -0.01 -0.10 2 14 0.00 0.05 -0.08 -0.01 0.03 0.05 -0.00 -0.06 -0.04 3 6 0.02 -0.00 -0.04 0.00 -0.01 0.07 -0.09 -0.03 0.13 4 6 -0.09 -0.06 0.12 0.06 -0.02 -0.10 -0.04 -0.00 0.05 5 6 -0.03 -0.06 0.10 -0.06 -0.01 -0.10 0.05 0.09 -0.07 6 1 -0.11 -0.09 0.18 -0.02 -0.01 -0.19 0.12 0.11 -0.17 7 1 0.11 -0.07 0.14 -0.19 0.00 -0.14 0.02 0.23 -0.04 8 1 -0.24 -0.05 0.10 0.19 -0.04 -0.09 -0.04 -0.12 0.01 9 1 -0.06 -0.12 0.25 0.05 -0.01 -0.22 -0.06 0.06 0.12 10 1 0.14 -0.09 -0.06 -0.07 0.09 0.12 -0.09 0.10 0.24 11 1 0.01 0.07 -0.11 0.04 -0.10 0.16 -0.19 -0.16 0.21 12 9 -0.01 0.09 -0.06 0.12 0.02 0.00 0.10 -0.06 -0.07 13 6 0.03 0.04 -0.03 -0.10 0.08 -0.08 -0.01 0.05 -0.04 14 6 0.12 -0.15 0.17 0.04 -0.13 0.01 -0.13 0.09 0.19 15 1 0.03 -0.34 0.15 0.11 -0.38 -0.07 -0.17 -0.06 0.17 16 1 0.14 -0.16 0.20 -0.03 -0.08 -0.09 -0.07 0.29 0.23 17 1 0.24 -0.12 0.31 0.15 -0.10 0.27 -0.23 0.05 0.35 18 1 -0.08 0.01 -0.16 -0.20 0.05 -0.31 0.08 0.08 -0.15 19 1 0.11 0.22 -0.01 -0.16 0.31 -0.01 0.04 0.17 -0.03 20 1 0.02 0.09 -0.15 -0.17 -0.07 0.17 0.12 0.03 -0.14 21 1 -0.17 -0.03 -0.15 0.02 0.09 0.17 0.13 -0.08 -0.13 4 5 6 A A A Frequencies -- 168.8434 205.1596 254.8026 Red. masses -- 1.5552 2.8752 2.3918 Frc consts -- 0.0261 0.0713 0.0915 IR Inten -- 1.4909 3.1638 5.1850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.06 0.04 -0.04 0.02 -0.01 0.01 -0.05 2 14 -0.01 0.02 -0.03 -0.01 -0.05 -0.02 -0.01 0.00 0.09 3 6 -0.03 0.01 0.01 -0.02 -0.02 -0.08 0.05 0.04 -0.16 4 6 -0.01 0.02 -0.03 0.07 0.08 -0.08 -0.07 -0.01 0.03 5 6 -0.04 -0.01 0.01 0.05 -0.07 0.10 -0.02 0.06 -0.06 6 1 -0.04 -0.01 0.02 -0.01 -0.05 0.29 0.02 0.06 -0.15 7 1 -0.07 -0.05 -0.01 0.15 -0.26 0.08 -0.06 0.17 -0.04 8 1 0.05 0.04 -0.01 0.21 0.22 -0.01 -0.29 -0.05 -0.01 9 1 -0.01 0.02 -0.09 0.05 0.12 -0.26 -0.04 -0.08 0.23 10 1 -0.04 0.06 0.04 -0.12 -0.05 -0.15 0.07 -0.30 -0.41 11 1 -0.04 -0.03 0.04 0.02 0.04 -0.11 0.23 0.34 -0.36 12 9 0.11 0.03 -0.06 0.05 0.20 0.04 0.16 -0.02 0.03 13 6 0.02 -0.06 0.02 -0.04 -0.10 -0.04 -0.07 -0.03 0.05 14 6 -0.03 -0.02 0.05 -0.15 -0.02 0.06 -0.07 -0.03 0.01 15 1 -0.38 0.31 0.24 -0.03 -0.20 -0.03 -0.03 -0.03 -0.00 16 1 0.18 -0.35 0.36 -0.19 0.29 -0.03 -0.09 -0.00 -0.02 17 1 0.09 0.01 -0.43 -0.34 -0.07 0.33 -0.09 -0.03 0.03 18 1 0.00 -0.07 0.21 0.02 -0.08 -0.04 -0.07 -0.04 0.08 19 1 0.15 -0.20 -0.05 -0.04 -0.09 -0.04 -0.09 -0.07 0.05 20 1 -0.06 -0.08 0.12 0.11 -0.09 0.05 -0.04 0.16 -0.14 21 1 -0.05 0.09 0.12 -0.04 0.01 0.04 0.05 -0.14 -0.14 7 8 9 A A A Frequencies -- 257.1461 276.7382 316.3921 Red. masses -- 1.6653 1.8921 4.0882 Frc consts -- 0.0649 0.0854 0.2411 IR Inten -- 0.4009 2.5846 7.0389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.05 0.06 -0.03 0.14 0.01 0.16 0.02 2 14 -0.00 0.02 -0.03 0.01 -0.03 -0.04 0.02 0.15 -0.02 3 6 -0.04 0.03 0.01 0.03 -0.04 -0.04 0.19 0.02 0.07 4 6 -0.06 -0.00 0.00 -0.03 -0.06 0.07 0.14 -0.08 0.04 5 6 -0.07 0.01 -0.02 0.03 0.07 -0.07 0.05 -0.02 -0.00 6 1 -0.04 0.02 -0.06 0.16 0.09 -0.29 -0.04 -0.10 -0.03 7 1 -0.12 0.04 -0.03 -0.16 0.26 -0.08 0.09 -0.02 0.01 8 1 -0.08 -0.02 -0.01 -0.21 -0.17 0.01 0.11 -0.11 0.03 9 1 -0.05 -0.02 0.02 -0.02 -0.07 0.28 0.15 -0.13 0.06 10 1 -0.01 0.08 0.07 0.12 -0.14 -0.09 0.28 0.02 0.10 11 1 -0.08 -0.03 0.05 0.03 0.05 -0.12 0.27 0.02 0.09 12 9 0.05 -0.00 -0.06 -0.06 0.09 0.01 -0.08 -0.11 -0.08 13 6 0.10 -0.09 0.09 0.01 -0.01 -0.05 -0.09 -0.13 -0.04 14 6 0.05 0.02 -0.00 -0.02 -0.00 0.00 -0.21 -0.08 0.04 15 1 0.39 -0.18 -0.16 -0.09 0.01 0.03 -0.21 -0.17 0.02 16 1 -0.12 0.34 -0.28 0.02 -0.00 0.06 -0.17 0.14 0.06 17 1 -0.14 -0.04 0.35 -0.03 -0.00 -0.02 -0.36 -0.12 0.18 18 1 0.12 -0.09 0.33 0.02 -0.00 -0.09 -0.14 -0.15 0.16 19 1 0.20 -0.31 0.01 0.00 0.03 -0.04 -0.01 -0.26 -0.09 20 1 -0.09 -0.09 0.12 -0.01 -0.32 0.37 -0.07 0.13 0.06 21 1 -0.05 0.10 0.12 0.19 0.24 0.37 -0.03 0.21 0.05 10 11 12 A A A Frequencies -- 442.5434 495.2716 591.3063 Red. masses -- 4.4071 2.0315 2.4698 Frc consts -- 0.5085 0.2936 0.5088 IR Inten -- 19.7201 2.1415 3.6083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 -0.00 -0.09 -0.02 0.00 -0.03 0.22 -0.04 2 14 0.20 -0.01 0.02 -0.01 -0.05 -0.03 -0.03 -0.00 0.03 3 6 0.02 0.20 0.01 0.07 -0.07 0.03 -0.11 -0.12 0.03 4 6 -0.11 0.05 -0.03 0.13 0.05 0.10 -0.01 -0.02 0.00 5 6 -0.16 -0.00 -0.01 -0.12 0.11 0.06 0.01 0.00 -0.02 6 1 -0.07 0.06 -0.03 -0.01 0.08 -0.29 -0.18 -0.09 0.11 7 1 -0.23 0.00 -0.03 -0.33 0.36 0.07 0.19 -0.09 0.01 8 1 -0.20 0.07 -0.04 0.42 0.17 0.19 0.11 -0.05 0.01 9 1 -0.04 -0.11 0.01 0.12 0.05 -0.26 -0.07 0.11 -0.08 10 1 0.04 0.31 0.11 0.08 -0.25 -0.11 -0.20 -0.40 -0.23 11 1 -0.07 0.04 0.10 0.06 0.14 -0.15 0.08 0.17 -0.16 12 9 -0.04 -0.03 0.13 -0.02 0.01 -0.02 0.02 -0.04 0.07 13 6 0.12 -0.11 -0.21 0.03 -0.01 -0.03 0.12 -0.06 -0.13 14 6 -0.07 -0.02 0.01 0.01 0.00 -0.00 0.05 0.02 -0.00 15 1 -0.26 -0.01 0.07 -0.00 -0.01 -0.00 -0.04 0.02 0.03 16 1 0.10 0.18 0.21 0.02 0.02 0.01 0.13 0.15 0.10 17 1 -0.25 -0.07 0.00 -0.00 -0.00 0.01 -0.06 -0.01 0.01 18 1 0.17 -0.08 -0.38 0.04 -0.00 0.00 0.18 -0.03 -0.20 19 1 -0.00 0.06 -0.13 0.06 -0.03 -0.04 0.15 0.03 -0.12 20 1 -0.16 0.06 -0.08 0.06 0.13 -0.14 -0.15 0.01 0.14 21 1 -0.17 -0.12 -0.05 -0.16 -0.18 -0.13 -0.03 0.44 0.12 13 14 15 A A A Frequencies -- 653.9879 701.8887 713.4776 Red. masses -- 1.8783 2.3616 1.8158 Frc consts -- 0.4733 0.6855 0.5446 IR Inten -- 9.4237 63.2400 30.9849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.08 0.04 -0.12 -0.06 -0.03 0.02 -0.09 2 14 0.02 -0.08 -0.04 0.11 0.10 0.01 0.07 -0.03 -0.05 3 6 0.07 0.05 0.00 -0.12 -0.06 0.07 0.00 -0.01 0.00 4 6 0.02 0.02 0.02 -0.06 -0.01 0.02 -0.00 0.03 0.02 5 6 -0.04 0.03 -0.00 -0.01 -0.04 -0.01 -0.02 0.02 -0.01 6 1 -0.18 -0.05 0.09 0.13 0.04 -0.08 -0.11 -0.01 0.07 7 1 0.10 -0.04 0.02 -0.05 0.09 0.02 0.11 -0.01 0.02 8 1 -0.02 0.01 0.01 0.29 0.06 0.10 0.04 0.04 0.03 9 1 0.06 -0.07 0.04 -0.14 0.16 -0.32 0.00 0.01 -0.03 10 1 0.10 0.11 0.06 -0.13 -0.41 -0.21 0.01 -0.03 -0.01 11 1 0.01 -0.01 0.04 -0.01 0.28 -0.19 -0.09 0.01 -0.04 12 9 0.02 0.00 -0.02 -0.02 -0.01 -0.05 0.01 -0.03 0.09 13 6 -0.02 -0.04 0.15 -0.03 -0.02 0.09 -0.09 0.12 -0.00 14 6 -0.02 -0.01 0.01 -0.03 -0.02 0.01 -0.04 -0.00 -0.01 15 1 0.14 0.21 0.01 0.06 0.10 0.01 -0.11 -0.27 -0.05 16 1 -0.12 -0.06 -0.12 -0.09 -0.03 -0.07 -0.05 -0.19 0.01 17 1 -0.10 -0.04 -0.17 -0.09 -0.03 -0.09 0.25 0.08 0.16 18 1 -0.02 -0.02 -0.37 -0.11 -0.03 -0.13 -0.06 0.11 0.54 19 1 -0.28 0.37 0.30 -0.17 0.19 0.18 0.04 -0.39 -0.15 20 1 -0.07 -0.19 0.13 0.06 -0.30 0.06 -0.04 -0.27 0.11 21 1 -0.09 0.42 0.14 0.00 0.09 0.08 -0.01 0.31 0.12 16 17 18 A A A Frequencies -- 719.4422 785.6669 846.6037 Red. masses -- 2.3065 2.9158 3.0030 Frc consts -- 0.7034 1.0604 1.2682 IR Inten -- 10.2136 85.3958 95.2253 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.08 0.03 -0.11 -0.12 -0.11 -0.07 -0.12 2 14 -0.08 -0.03 0.03 -0.12 0.10 -0.05 0.01 0.01 0.16 3 6 0.07 0.17 0.17 0.05 -0.00 -0.09 0.01 -0.05 -0.11 4 6 -0.01 0.03 -0.00 0.01 -0.02 0.03 0.09 0.07 0.09 5 6 -0.01 -0.01 -0.03 -0.02 0.01 0.05 0.04 -0.00 -0.03 6 1 -0.04 0.04 0.18 0.10 0.03 -0.10 -0.06 -0.08 -0.03 7 1 0.14 -0.15 -0.03 -0.02 0.22 0.11 0.16 0.08 0.04 8 1 0.03 -0.06 -0.02 0.10 0.18 0.11 -0.08 0.16 0.10 9 1 0.04 -0.10 -0.02 0.01 -0.05 -0.16 0.08 0.09 0.21 10 1 0.02 -0.20 -0.15 0.18 0.25 0.16 -0.12 0.24 0.07 11 1 0.49 0.50 0.01 -0.10 -0.24 0.07 -0.40 -0.32 0.00 12 9 -0.02 0.01 -0.05 0.07 -0.06 0.16 -0.03 0.04 -0.15 13 6 0.02 -0.00 -0.06 0.04 -0.05 -0.03 0.02 -0.01 -0.05 14 6 0.03 0.02 0.00 0.02 -0.00 -0.00 0.02 0.01 -0.02 15 1 -0.01 -0.04 0.00 0.01 0.10 0.02 -0.13 -0.09 0.01 16 1 0.06 0.02 0.04 0.06 0.13 0.02 0.15 0.11 0.14 17 1 0.07 0.03 0.05 -0.14 -0.05 -0.05 -0.01 0.00 0.08 18 1 0.10 0.02 0.04 -0.03 -0.06 -0.18 0.05 -0.01 0.02 19 1 0.12 -0.08 -0.10 0.05 0.13 0.01 -0.09 -0.11 -0.04 20 1 0.04 -0.38 0.10 0.27 -0.54 0.11 -0.21 -0.39 0.13 21 1 0.11 0.10 0.10 0.05 0.18 0.10 0.07 0.21 0.14 19 20 21 A A A Frequencies -- 850.8250 864.0511 930.9533 Red. masses -- 3.0022 2.1929 1.1985 Frc consts -- 1.2805 0.9646 0.6120 IR Inten -- 14.3328 19.1847 1.1888 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.02 0.14 0.11 -0.02 0.01 -0.01 0.03 2 14 0.03 0.00 0.06 -0.00 -0.04 0.05 -0.01 -0.01 -0.00 3 6 0.12 -0.16 0.00 -0.05 0.13 -0.06 0.03 0.00 -0.02 4 6 -0.14 -0.04 -0.16 -0.06 -0.13 0.03 -0.06 -0.01 0.06 5 6 -0.15 0.18 0.11 -0.04 -0.11 0.05 -0.02 0.03 -0.08 6 1 -0.13 0.30 0.39 0.07 -0.17 -0.36 -0.21 -0.01 0.23 7 1 0.03 0.02 0.12 -0.17 0.32 0.13 0.32 -0.11 -0.00 8 1 -0.11 -0.01 -0.14 0.26 0.21 0.18 0.32 -0.04 0.10 9 1 -0.08 -0.19 -0.23 -0.06 -0.17 -0.45 -0.12 0.10 -0.28 10 1 0.04 -0.04 0.07 0.10 0.19 0.05 0.45 -0.02 0.14 11 1 0.27 -0.31 0.15 -0.03 0.02 0.03 -0.22 0.02 -0.09 12 9 -0.02 0.01 -0.06 -0.01 0.02 -0.04 0.00 0.01 0.00 13 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.00 14 6 -0.00 0.00 -0.01 0.00 0.02 -0.01 0.01 -0.01 -0.00 15 1 -0.05 -0.05 -0.00 -0.07 -0.11 -0.02 -0.00 0.04 0.01 16 1 0.04 0.02 0.05 0.04 -0.05 0.05 0.02 0.06 0.01 17 1 0.02 0.01 0.04 0.13 0.06 0.08 -0.08 -0.03 -0.02 18 1 0.03 0.01 0.02 0.15 0.06 0.04 -0.09 -0.03 0.01 19 1 -0.05 -0.05 -0.01 -0.07 -0.11 -0.02 0.02 0.01 -0.01 20 1 0.40 -0.15 0.02 0.06 0.06 0.03 -0.25 0.10 0.01 21 1 0.15 0.06 0.03 0.03 0.21 0.02 0.40 -0.18 0.01 22 23 24 A A A Frequencies -- 953.9845 973.5674 980.9583 Red. masses -- 1.6874 1.3946 1.4011 Frc consts -- 0.9048 0.7788 0.7944 IR Inten -- 1.1564 3.2914 6.2057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.01 2 14 -0.01 -0.02 -0.00 0.00 -0.01 0.03 -0.02 0.03 0.00 3 6 0.07 -0.05 0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 4 6 -0.14 0.05 -0.03 -0.01 -0.00 0.00 0.02 0.00 0.01 5 6 0.15 -0.02 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.02 6 1 0.40 0.14 -0.09 0.01 -0.02 -0.04 -0.06 0.01 0.06 7 1 -0.01 0.20 0.04 0.03 0.09 0.05 0.02 -0.09 -0.04 8 1 0.06 0.17 0.04 -0.03 0.11 0.04 0.03 -0.08 -0.01 9 1 -0.23 0.27 -0.17 0.00 -0.04 -0.04 0.00 0.05 0.04 10 1 0.27 -0.02 0.11 -0.09 0.05 -0.01 0.08 -0.01 0.03 11 1 0.34 -0.10 0.13 0.05 -0.05 0.04 -0.08 0.01 -0.04 12 9 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 13 6 0.00 -0.01 0.01 0.06 0.09 -0.02 0.11 0.00 0.05 14 6 -0.01 0.01 -0.01 -0.10 -0.10 0.03 -0.12 -0.01 -0.05 15 1 -0.04 -0.07 -0.01 0.26 0.20 -0.02 -0.14 -0.32 -0.11 16 1 0.01 -0.05 0.02 -0.32 -0.15 -0.27 -0.14 -0.35 -0.03 17 1 0.07 0.03 0.04 -0.15 -0.11 -0.24 0.31 0.11 0.10 18 1 0.11 0.03 -0.03 0.02 0.07 0.08 0.65 0.20 -0.18 19 1 -0.07 -0.02 0.02 0.66 0.20 -0.15 -0.10 0.04 0.11 20 1 -0.37 0.08 0.00 -0.09 -0.02 0.02 0.08 -0.02 -0.01 21 1 -0.30 0.11 0.02 0.06 0.03 0.02 0.04 -0.07 -0.01 25 26 27 A A A Frequencies -- 1023.1394 1026.4695 1053.7334 Red. masses -- 2.6981 2.0514 1.0800 Frc consts -- 1.6641 1.2735 0.7065 IR Inten -- 4.9529 34.4568 11.7082 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.03 -0.00 0.07 0.03 -0.00 -0.01 -0.01 0.01 2 14 -0.00 0.01 -0.00 -0.02 -0.02 -0.00 0.00 0.01 -0.03 3 6 0.10 -0.10 0.03 0.03 -0.03 0.03 0.01 -0.02 0.02 4 6 -0.06 0.20 0.06 -0.03 0.09 0.01 -0.00 0.00 0.01 5 6 -0.12 -0.15 -0.08 -0.04 -0.08 -0.03 -0.01 -0.00 0.00 6 1 -0.20 -0.26 -0.21 -0.04 -0.11 -0.13 -0.12 -0.12 -0.07 7 1 -0.23 -0.16 -0.12 -0.21 -0.12 -0.09 0.25 0.24 0.16 8 1 -0.18 0.32 0.08 -0.06 0.06 -0.00 -0.14 0.34 0.10 9 1 -0.11 0.33 0.16 -0.06 0.18 0.09 0.07 -0.18 -0.04 10 1 0.04 -0.04 0.05 0.11 -0.06 0.03 -0.42 0.05 -0.11 11 1 0.08 -0.13 0.04 0.05 0.01 0.00 0.28 -0.07 0.12 12 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 13 6 -0.08 -0.08 -0.05 0.12 0.14 0.08 0.02 0.00 0.03 14 6 0.02 0.07 0.07 -0.03 -0.12 -0.12 -0.00 -0.00 -0.03 15 1 0.24 0.07 -0.00 -0.40 -0.11 0.01 -0.11 -0.07 -0.01 16 1 -0.15 -0.19 -0.13 0.26 0.32 0.22 0.06 0.02 0.06 17 1 0.25 0.14 -0.02 -0.42 -0.23 0.04 -0.01 -0.00 0.05 18 1 0.12 -0.01 -0.09 -0.19 0.02 0.14 0.01 0.00 -0.03 19 1 0.08 -0.01 -0.07 -0.11 0.02 0.11 -0.12 0.00 0.07 20 1 0.08 0.04 0.00 0.16 0.00 -0.01 -0.31 0.08 0.02 21 1 0.15 0.01 -0.01 -0.09 0.07 -0.02 0.42 -0.15 0.03 28 29 30 A A A Frequencies -- 1104.7053 1182.6351 1225.4766 Red. masses -- 1.2141 1.6405 1.4918 Frc consts -- 0.8730 1.3518 1.3200 IR Inten -- 47.7794 3.5861 0.3846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.02 0.11 -0.07 -0.03 -0.03 0.03 -0.05 2 14 0.02 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 3 6 -0.07 0.02 -0.04 -0.12 -0.01 -0.07 -0.05 -0.01 0.05 4 6 0.01 -0.04 -0.00 0.09 -0.00 0.03 0.04 0.04 -0.12 5 6 0.03 0.03 0.01 -0.09 0.04 0.02 -0.01 -0.05 0.12 6 1 -0.31 -0.31 -0.17 -0.02 0.13 0.13 0.09 -0.08 -0.18 7 1 0.05 0.02 0.01 -0.08 -0.10 -0.02 -0.13 0.21 0.16 8 1 0.03 0.01 0.02 0.01 -0.13 -0.02 -0.19 -0.09 -0.20 9 1 -0.17 0.40 0.08 0.04 0.13 0.16 0.07 -0.01 0.19 10 1 0.16 0.06 0.08 0.24 0.07 0.14 0.49 -0.18 0.14 11 1 0.47 -0.05 0.16 0.56 -0.08 0.16 -0.19 0.16 -0.13 12 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.02 0.02 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 16 1 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.01 17 1 -0.01 -0.00 -0.02 -0.01 -0.01 0.00 0.02 0.01 0.00 18 1 -0.02 -0.01 0.02 0.01 0.01 0.00 -0.02 -0.01 -0.01 19 1 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.00 20 1 0.45 -0.17 0.00 -0.56 0.17 -0.02 -0.21 -0.06 0.05 21 1 0.16 -0.15 -0.03 -0.15 0.18 0.06 0.52 -0.08 0.02 31 32 33 A A A Frequencies -- 1265.0299 1276.1793 1283.8057 Red. masses -- 1.2442 1.5014 1.3289 Frc consts -- 1.1732 1.4407 1.2905 IR Inten -- 1.4442 4.7511 7.7923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.06 -0.05 -0.01 2 14 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 3 6 0.01 0.01 -0.00 0.02 0.01 -0.00 0.09 0.03 0.02 4 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.05 -0.05 5 6 0.00 0.01 0.01 -0.01 -0.00 0.02 -0.01 0.04 0.07 6 1 -0.03 -0.03 -0.02 0.01 0.01 0.00 -0.29 -0.26 -0.15 7 1 -0.03 -0.00 -0.00 -0.03 0.01 0.02 0.03 0.13 0.11 8 1 0.03 -0.06 -0.01 0.04 -0.08 -0.02 0.10 -0.28 -0.11 9 1 -0.04 0.08 0.01 -0.06 0.14 0.03 -0.25 0.52 0.10 10 1 -0.04 0.02 -0.02 -0.08 0.02 -0.03 -0.29 0.02 -0.15 11 1 -0.02 -0.01 0.00 -0.05 -0.01 -0.01 -0.25 -0.00 -0.04 12 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.01 -0.06 0.05 -0.17 -0.02 0.07 0.03 0.01 -0.02 14 6 -0.04 0.08 -0.08 0.07 -0.03 -0.06 -0.00 -0.01 0.02 15 1 -0.19 -0.27 -0.11 -0.20 0.06 0.05 0.04 0.02 0.01 16 1 0.10 -0.14 0.14 0.20 0.22 0.10 -0.04 -0.01 -0.03 17 1 0.20 0.15 0.22 -0.20 -0.11 0.09 -0.00 -0.01 -0.04 18 1 -0.47 -0.23 -0.08 0.59 0.25 -0.16 -0.01 -0.00 0.03 19 1 0.54 0.34 0.01 0.50 0.07 -0.10 -0.15 -0.06 0.02 20 1 -0.03 -0.00 0.00 -0.04 -0.00 0.01 -0.28 0.09 -0.02 21 1 -0.01 0.02 0.00 0.08 -0.02 0.00 -0.11 0.09 0.05 34 35 36 A A A Frequencies -- 1287.5970 1345.1560 1350.9212 Red. masses -- 1.1919 1.3715 1.2683 Frc consts -- 1.1643 1.4621 1.3637 IR Inten -- 0.8781 1.5972 1.0590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.00 0.02 0.02 0.00 -0.01 -0.03 2 14 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 3 6 0.03 0.02 -0.03 0.01 0.02 0.02 0.00 0.01 0.03 4 6 -0.00 -0.02 0.05 0.07 -0.09 -0.03 0.02 -0.10 -0.02 5 6 -0.02 -0.04 0.03 -0.10 -0.06 -0.06 0.05 0.08 0.02 6 1 0.35 0.29 0.14 0.29 0.37 0.25 -0.08 -0.03 -0.02 7 1 -0.35 -0.21 -0.12 0.32 0.26 0.17 -0.37 -0.46 -0.27 8 1 0.21 -0.27 0.01 -0.18 0.35 0.08 -0.20 0.62 0.19 9 1 -0.10 0.22 0.03 -0.15 0.47 0.18 -0.07 0.10 0.01 10 1 -0.30 0.11 -0.10 0.05 -0.02 0.01 0.08 -0.09 -0.01 11 1 0.11 -0.09 0.07 -0.10 0.06 -0.04 -0.15 0.03 -0.02 12 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.02 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 16 1 -0.03 -0.01 -0.02 -0.00 -0.02 -0.00 0.00 0.00 0.00 17 1 0.01 0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 18 1 -0.06 -0.02 0.02 -0.05 -0.02 0.01 0.01 0.00 -0.01 19 1 -0.09 -0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.04 -0.08 0.05 0.14 0.01 -0.01 -0.14 0.04 -0.03 21 1 0.47 -0.10 -0.01 -0.07 0.01 -0.01 0.11 0.05 0.04 37 38 39 A A A Frequencies -- 1417.4227 1449.7832 1452.8483 Red. masses -- 1.1916 1.0824 1.0798 Frc consts -- 1.4106 1.3404 1.3429 IR Inten -- 1.1657 8.3037 3.5708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.04 -0.06 -0.00 0.02 0.02 -0.00 2 14 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.06 0.00 4 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 5 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 6 1 0.00 0.00 0.00 0.05 0.01 -0.04 -0.06 -0.02 0.07 7 1 0.01 0.01 0.00 0.04 -0.03 0.01 -0.10 0.04 -0.02 8 1 0.00 0.00 0.00 0.06 -0.01 0.01 -0.11 -0.01 -0.01 9 1 -0.00 0.01 0.00 0.01 -0.02 0.05 -0.04 0.05 -0.10 10 1 -0.01 -0.00 -0.01 -0.02 0.07 0.05 -0.12 0.44 0.31 11 1 0.00 -0.00 0.00 0.02 0.06 -0.05 0.09 0.43 -0.34 12 9 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 14 6 -0.09 -0.08 -0.04 0.01 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.38 0.44 -0.05 -0.03 -0.05 -0.00 -0.00 -0.01 -0.00 16 1 0.25 0.37 0.33 0.00 0.01 -0.01 0.01 0.01 0.01 17 1 0.52 0.13 0.20 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 18 1 0.01 0.01 0.04 0.10 0.01 0.37 0.08 0.01 0.30 19 1 -0.01 0.04 0.01 -0.07 0.37 0.09 -0.06 0.29 0.07 20 1 0.00 0.02 -0.01 0.22 0.40 -0.36 -0.11 -0.18 0.17 21 1 0.00 0.01 0.01 0.22 0.39 0.36 -0.09 -0.18 -0.17 40 41 42 A A A Frequencies -- 1455.2542 1497.0303 1504.3474 Red. masses -- 1.0820 1.0817 1.0467 Frc consts -- 1.3500 1.4283 1.3956 IR Inten -- 9.4623 5.2109 5.3015 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 2 14 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.05 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.01 0.00 -0.00 -0.04 -0.01 -0.05 -0.01 -0.00 -0.01 5 6 -0.01 0.00 0.00 0.04 -0.02 -0.03 -0.01 0.01 0.00 6 1 0.00 0.01 -0.01 -0.21 -0.04 0.39 0.04 0.01 -0.08 7 1 0.02 -0.01 0.00 -0.31 0.33 -0.02 0.07 -0.07 0.01 8 1 0.00 0.01 -0.00 0.50 0.18 0.11 0.10 0.03 0.02 9 1 0.01 -0.01 0.01 0.06 -0.13 0.52 0.01 -0.02 0.09 10 1 0.09 -0.32 -0.23 0.00 0.01 0.01 -0.01 0.02 0.01 11 1 -0.08 -0.31 0.25 0.01 0.01 -0.01 0.00 0.02 -0.02 12 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 -0.01 -0.04 -0.04 -0.00 -0.00 -0.00 0.02 -0.00 -0.02 14 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.04 15 1 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.14 0.51 0.15 16 1 0.02 0.01 0.00 -0.00 0.01 -0.00 -0.09 -0.41 -0.11 17 1 -0.03 -0.01 -0.02 0.01 0.00 -0.02 -0.15 -0.05 0.66 18 1 0.14 0.02 0.48 0.01 0.00 0.01 -0.01 -0.01 0.04 19 1 -0.10 0.48 0.12 -0.00 0.01 0.00 -0.06 0.01 0.00 20 1 -0.11 -0.18 0.17 -0.01 -0.01 0.01 0.00 -0.01 0.01 21 1 -0.10 -0.19 -0.17 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 43 44 45 A A A Frequencies -- 1505.5300 1509.1686 3005.9905 Red. masses -- 1.0916 1.0385 1.0656 Frc consts -- 1.4578 1.3936 5.6731 IR Inten -- 1.9033 5.9014 6.2297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 2 14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 4 6 0.04 0.01 0.04 0.00 0.00 0.00 -0.01 0.01 -0.05 5 6 0.05 -0.03 -0.03 0.01 -0.00 -0.00 -0.01 -0.01 0.02 6 1 -0.22 -0.05 0.46 -0.02 -0.01 0.04 0.00 -0.01 0.01 7 1 -0.38 0.37 -0.03 -0.04 0.03 -0.00 0.09 0.09 -0.30 8 1 -0.40 -0.12 -0.09 -0.03 -0.01 -0.01 -0.10 -0.20 0.58 9 1 -0.03 0.09 -0.40 -0.00 0.01 -0.03 0.17 0.08 -0.02 10 1 0.03 -0.09 -0.06 0.00 -0.01 -0.01 0.02 0.04 -0.06 11 1 -0.03 -0.08 0.07 -0.00 -0.01 0.01 0.00 -0.02 -0.03 12 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.02 0.04 14 6 0.01 -0.00 -0.01 -0.02 0.04 -0.02 0.00 -0.00 -0.00 15 1 -0.08 0.12 0.05 0.53 -0.12 -0.21 0.01 -0.01 0.03 16 1 -0.05 -0.05 -0.07 0.29 -0.42 0.45 -0.04 0.00 0.03 17 1 0.01 -0.00 0.14 -0.42 -0.10 0.03 -0.01 0.03 -0.00 18 1 -0.01 -0.01 -0.00 0.05 0.04 0.01 0.14 -0.38 0.00 19 1 -0.01 -0.00 0.00 -0.03 -0.03 -0.01 -0.14 0.13 -0.49 20 1 0.04 0.07 -0.07 0.01 0.01 -0.01 -0.00 -0.00 -0.01 21 1 0.05 0.07 0.07 0.02 0.01 0.01 -0.03 -0.07 0.09 46 47 48 A A A Frequencies -- 3006.7168 3013.7673 3018.3746 Red. masses -- 1.0640 1.0636 1.0643 Frc consts -- 5.6671 5.6915 5.7131 IR Inten -- 30.6503 22.4674 24.0951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.02 0.05 -0.03 2 14 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.01 0.01 -0.04 -0.02 -0.00 -0.02 -0.01 -0.00 -0.00 5 6 -0.01 -0.01 0.02 0.04 -0.01 -0.04 0.02 -0.02 -0.01 6 1 0.01 -0.02 0.01 -0.22 0.29 -0.12 -0.22 0.29 -0.11 7 1 0.08 0.08 -0.25 -0.20 -0.20 0.65 -0.07 -0.08 0.23 8 1 -0.09 -0.18 0.54 -0.05 -0.10 0.29 -0.00 -0.01 0.02 9 1 0.17 0.08 -0.02 0.28 0.12 -0.02 0.08 0.04 -0.00 10 1 0.02 0.03 -0.04 0.01 0.02 -0.02 0.00 0.00 -0.00 11 1 0.01 -0.03 -0.04 0.00 -0.02 -0.02 0.00 -0.01 -0.01 12 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 -0.02 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.01 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.01 16 1 0.05 -0.01 -0.04 -0.01 0.00 0.01 0.02 -0.00 -0.01 17 1 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 18 1 -0.16 0.44 -0.00 0.01 -0.03 -0.00 -0.02 0.07 0.00 19 1 0.15 -0.14 0.53 -0.01 0.01 -0.03 0.01 -0.01 0.03 20 1 0.00 0.01 0.02 0.01 0.02 0.05 -0.06 -0.15 -0.26 21 1 -0.00 0.00 -0.00 0.08 0.22 -0.32 -0.18 -0.45 0.67 49 50 51 A A A Frequencies -- 3022.5317 3028.0978 3038.8752 Red. masses -- 1.0354 1.0654 1.0992 Frc consts -- 5.5730 5.7556 5.9807 IR Inten -- 40.0391 13.9919 7.4318 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 14 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.02 0.06 -0.03 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 1 0.01 -0.01 0.00 0.02 -0.03 0.01 0.01 -0.02 0.01 7 1 -0.00 -0.00 0.01 0.01 0.02 -0.05 -0.00 -0.00 0.01 8 1 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 0.24 0.11 -0.01 -0.01 -0.00 0.00 10 1 0.00 0.01 -0.01 -0.28 -0.49 0.67 -0.00 -0.00 0.01 11 1 -0.00 0.00 0.01 0.08 -0.22 -0.31 0.00 -0.00 -0.00 12 9 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 0.04 14 6 -0.04 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 15 1 0.13 -0.12 0.45 0.00 -0.00 0.01 0.05 -0.04 0.17 16 1 0.49 -0.06 -0.37 0.01 -0.00 -0.00 0.07 -0.00 -0.06 17 1 -0.19 0.58 -0.00 -0.00 0.01 -0.00 0.04 -0.13 -0.00 18 1 0.02 -0.05 -0.00 0.01 -0.01 -0.00 -0.25 0.71 0.02 19 1 0.01 -0.01 0.03 -0.00 0.00 -0.01 -0.14 0.13 -0.57 20 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 21 1 0.01 0.02 -0.02 0.00 -0.00 0.00 0.01 0.02 -0.02 52 53 54 A A A Frequencies -- 3053.2468 3058.1346 3075.7254 Red. masses -- 1.0919 1.1011 1.1018 Frc consts -- 5.9973 6.0670 6.1412 IR Inten -- 47.5482 48.4953 32.5345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 2 14 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 4 6 -0.05 -0.03 0.01 -0.05 -0.03 0.03 -0.00 -0.00 0.00 5 6 -0.03 0.05 -0.03 0.02 -0.04 0.05 -0.00 -0.00 0.00 6 1 0.38 -0.49 0.18 -0.32 0.41 -0.15 -0.00 0.00 -0.00 7 1 -0.06 -0.05 0.17 0.13 0.11 -0.39 0.00 0.00 -0.01 8 1 0.01 0.04 -0.12 0.04 0.11 -0.33 0.00 0.00 -0.01 9 1 0.61 0.26 -0.03 0.50 0.21 -0.02 0.01 0.00 -0.00 10 1 0.05 0.09 -0.13 0.03 0.05 -0.07 0.01 0.01 -0.01 11 1 -0.03 0.08 0.11 -0.04 0.13 0.17 0.01 -0.02 -0.02 12 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 14 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 -0.05 -0.04 15 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.05 -0.04 0.11 16 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.58 0.05 0.44 17 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.18 0.62 -0.02 18 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.06 0.16 0.00 19 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 20 1 -0.02 -0.05 -0.07 0.03 0.09 0.13 -0.01 -0.02 -0.02 21 1 -0.03 -0.07 0.11 0.03 0.06 -0.09 0.00 0.01 -0.02 55 56 57 A A A Frequencies -- 3081.8236 3084.9428 3088.6950 Red. masses -- 1.0982 1.0948 1.1016 Frc consts -- 6.1452 6.1390 6.1918 IR Inten -- 18.4624 19.0890 28.3760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 -0.03 -0.08 -0.00 -0.00 -0.00 2 14 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.02 -0.02 -0.08 0.00 -0.00 -0.01 0.00 -0.00 -0.00 4 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 6 1 0.02 -0.02 0.01 0.03 -0.04 0.01 0.00 -0.00 0.00 7 1 -0.01 -0.01 0.03 -0.04 -0.04 0.13 -0.00 -0.00 0.01 8 1 -0.02 -0.05 0.15 -0.01 -0.01 0.04 -0.00 -0.00 0.01 9 1 -0.08 -0.04 0.00 -0.03 -0.01 0.00 -0.01 -0.00 0.00 10 1 -0.13 -0.25 0.31 -0.01 -0.03 0.03 -0.00 -0.01 0.01 11 1 -0.17 0.54 0.67 -0.01 0.04 0.05 -0.00 0.01 0.02 12 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.05 -0.08 15 1 -0.00 0.00 -0.02 -0.01 0.01 -0.04 0.24 -0.19 0.78 16 1 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.21 0.03 0.14 17 1 -0.01 0.03 -0.00 -0.02 0.05 -0.00 0.13 -0.39 -0.01 18 1 -0.01 0.01 0.00 -0.00 0.01 0.00 0.04 -0.11 -0.00 19 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.03 0.15 20 1 -0.02 -0.05 -0.08 0.19 0.51 0.75 0.01 0.03 0.04 21 1 0.00 0.01 -0.01 -0.07 -0.19 0.24 -0.00 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 14 and mass 28.97650 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 1 and mass 1.00783 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 9 and mass 18.99840 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 133.07663 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 666.885190 1626.698102 1669.186876 X 0.999720 0.020958 -0.011022 Y -0.013911 0.896497 0.442832 Z 0.019162 -0.442554 0.896537 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12988 0.05325 0.05189 Rotational constants (GHZ): 2.70622 1.10945 1.08121 Zero-point vibrational energy 472655.2 (Joules/Mol) 112.96730 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.38 107.91 166.23 242.93 295.18 (Kelvin) 366.60 369.98 398.16 455.22 636.72 712.59 850.76 940.94 1009.86 1026.54 1035.12 1130.40 1218.07 1224.15 1243.18 1339.43 1372.57 1400.75 1411.38 1472.07 1476.86 1516.09 1589.42 1701.55 1763.19 1820.10 1836.14 1847.11 1852.56 1935.38 1943.67 2039.36 2085.91 2090.32 2093.79 2153.89 2164.42 2166.12 2171.36 4324.95 4325.99 4336.14 4342.77 4348.75 4356.76 4372.26 4392.94 4399.97 4425.28 4434.06 4438.54 4443.94 Zero-point correction= 0.180025 (Hartree/Particle) Thermal correction to Energy= 0.189976 Thermal correction to Enthalpy= 0.190920 Thermal correction to Gibbs Free Energy= 0.144734 Sum of electronic and zero-point Energies= -625.854833 Sum of electronic and thermal Energies= -625.844882 Sum of electronic and thermal Enthalpies= -625.843938 Sum of electronic and thermal Free Energies= -625.890124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.211 36.771 97.207 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 28.984 Vibrational 117.434 30.810 27.654 Vibration 1 0.596 1.976 4.648 Vibration 2 0.599 1.966 4.018 Vibration 3 0.608 1.937 3.174 Vibration 4 0.625 1.881 2.448 Vibration 5 0.640 1.833 2.086 Vibration 6 0.665 1.755 1.697 Vibration 7 0.667 1.751 1.681 Vibration 8 0.678 1.716 1.554 Vibration 9 0.703 1.642 1.329 Vibration 10 0.802 1.377 0.819 Vibration 11 0.851 1.261 0.670 Vibration 12 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.267445D-66 -66.572765 -153.289457 Total V=0 0.170939D+17 16.232842 37.377500 Vib (Bot) 0.920134D-80 -80.036149 -184.290044 Vib (Bot) 1 0.379302D+01 0.578985 1.333162 Vib (Bot) 2 0.274804D+01 0.439023 1.010887 Vib (Bot) 3 0.177060D+01 0.248122 0.571321 Vib (Bot) 4 0.119401D+01 0.077010 0.177321 Vib (Bot) 5 0.969963D+00 -0.013245 -0.030497 Vib (Bot) 6 0.764215D+00 -0.116785 -0.268907 Vib (Bot) 7 0.756390D+00 -0.121254 -0.279198 Vib (Bot) 8 0.695931D+00 -0.157434 -0.362504 Vib (Bot) 9 0.595419D+00 -0.225177 -0.518490 Vib (Bot) 10 0.389838D+00 -0.409115 -0.942023 Vib (Bot) 11 0.333234D+00 -0.477251 -1.098911 Vib (Bot) 12 0.254780D+00 -0.593835 -1.367355 Vib (V=0) 0.588110D+03 2.769459 6.376914 Vib (V=0) 1 0.432583D+01 0.636069 1.464604 Vib (V=0) 2 0.329315D+01 0.517612 1.191846 Vib (V=0) 3 0.233985D+01 0.369188 0.850086 Vib (V=0) 4 0.179448D+01 0.253938 0.584714 Vib (V=0) 5 0.159125D+01 0.201739 0.464521 Vib (V=0) 6 0.141325D+01 0.150219 0.345891 Vib (V=0) 7 0.140671D+01 0.148205 0.341255 Vib (V=0) 8 0.135693D+01 0.132556 0.305221 Vib (V=0) 9 0.127751D+01 0.106365 0.244914 Vib (V=0) 10 0.113401D+01 0.054618 0.125764 Vib (V=0) 11 0.110087D+01 0.041736 0.096101 Vib (V=0) 12 0.106117D+01 0.025785 0.059373 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.603402D+08 7.780607 17.915509 Rotational 0.481700D+06 5.682777 13.085078 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: C1 ********************************************************************** Harmonic vibro-rotational analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.965242 Inertia moments : X= 186.74687 , Y= 455.52186 , Z= 467.41993 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 57| 56| 55| 54| 53| 52| 51| 50| 49| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 48| 47| 46| 45| 44| 43| 42| 41| 40| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| 25| 26| 27| (A) | 39| 38| 37| 36| 35| 34| 33| 32| 31| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 28| 29| 30| 31| 32| 33| 34| 35| 36| (A) | 30| 29| 28| 27| 26| 25| 24| 23| 22| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 37| 38| 39| 40| 41| 42| 43| 44| 45| (A) | 21| 20| 19| 18| 17| 16| 15| 14| 13| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 46| 47| 48| 49| 50| 51| 52| 53| 54| (A) | 12| 11| 10| 9| 8| 7| 6| 5| 4| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+ (H) | 55| 56| 57| (A) | 3| 2| 1| ----+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.154407D-02 0.000000D+00 3 -0.106055D-02 0.000000D+00 0.000000D+00 4 -0.345629D-01 0.191522D-02 0.000000D+00 0.000000D+00 5 0.000000D+00 -0.881891D-02 -0.755357D-02 0.000000D+00 0.000000D+00 6 0.000000D+00 0.748281D-02 -0.104832D-01 0.000000D+00 -0.390643D-02 7 0.000000D+00 -0.156591D-02 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.171048D-02 0.285672D-01 -0.101877D-02 0.742680D-02 9 -0.199404D-01 0.000000D+00 0.000000D+00 -0.607572D-02 0.000000D+00 10 0.000000D+00 0.226442D-01 -0.298284D-02 0.000000D+00 0.132490D-01 11 0.000000D+00 -0.120521D-01 0.000000D+00 0.000000D+00 0.121692D-01 12 -0.142910D-02 0.103995D-02 -0.373927D-02 0.256402D-02 0.000000D+00 13 0.118788D-02 0.374304D-02 -0.436492D-02 -0.245547D-02 0.000000D+00 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-0.352063D-02 -0.183576D-01 37 -0.256154D+00 -0.737593D-01 0.160816D-01 0.834795D-01 -0.100155D+00 38 -0.196260D-01 0.889845D-01 -0.169380D+00 -0.583496D-01 0.410960D-01 39 -0.188493D-01 0.569829D-01 -0.948710D-01 0.452708D-02 -0.622445D-02 40 -0.170156D-01 -0.926267D-01 0.140008D+00 -0.606812D-02 0.575231D-01 41 -0.454422D-01 -0.203151D+00 0.619613D-01 0.219688D-01 0.247959D-02 42 0.267278D+00 0.274303D-01 0.106666D+00 0.206160D-02 -0.100797D-01 43 0.162540D+00 -0.177816D+00 -0.159102D+00 0.158513D+00 -0.294382D-01 44 -0.151465D+00 -0.115279D+00 0.135386D+00 0.117213D+00 -0.147337D+00 45 0.350019D-01 0.356581D-01 0.114381D+00 -0.362437D-01 0.207414D+00 46 0.142803D+00 0.876582D-01 0.137372D+00 -0.875696D-01 -0.844781D-01 47 -0.530636D-02 0.233746D+00 -0.460303D+00 -0.431203D-02 -0.448736D-01 48 0.101816D+00 -0.106190D+00 -0.109502D+00 0.190241D+00 0.751216D-01 49 -0.340280D-01 -0.236389D-01 -0.150614D+00 0.157861D+00 0.150438D+00 50 0.346474D+00 0.880220D-01 0.520930D-01 -0.584252D-01 0.657978D-01 51 0.105245D+00 -0.137806D-01 -0.820074D-02 -0.102476D+00 -0.413075D+00 52 -0.189354D+00 0.406932D-01 -0.119194D+00 0.655906D-01 -0.122507D-01 53 0.538713D-01 -0.518020D-01 0.394558D-01 0.678928D-01 0.261393D+00 54 0.620205D-01 -0.264533D+00 -0.824103D-01 0.926078D-01 -0.365540D-01 55 -0.375358D-01 0.670364D-01 -0.353644D-01 -0.414731D-01 -0.119161D+00 56 -0.257501D-01 0.187288D+00 0.255506D+00 -0.228873D+00 -0.299088D+00 57 -0.192423D-01 0.234392D+00 -0.996646D-01 -0.156035D+00 -0.235030D+00 36 37 38 39 40 36 0.000000D+00 37 0.111283D-01 0.000000D+00 38 0.786816D-02 -0.355580D+00 0.000000D+00 39 0.207560D+00 0.315251D-01 0.260174D+00 0.000000D+00 40 0.825381D-01 -0.208814D+00 0.767217D-01 0.205327D+00 0.000000D+00 41 -0.846568D-01 -0.238185D+00 -0.206303D+00 0.598655D-01 0.148314D+00 42 0.255196D+00 -0.514544D-01 0.301136D+00 0.157937D+00 -0.118388D+00 43 0.952061D-02 0.126167D+00 -0.437132D-01 -0.300450D-01 -0.200009D-01 44 -0.544756D-02 0.555816D-01 -0.383440D-01 0.165164D+00 0.552165D-01 45 -0.337797D-01 0.201492D+00 -0.828699D-02 0.127300D+00 0.108915D+00 46 -0.308664D+00 -0.429412D-01 -0.221761D+00 0.387397D-02 0.136190D+00 47 0.539723D-02 -0.131385D+00 0.258822D-02 0.661839D-01 0.223531D-01 48 -0.203973D+00 -0.611699D-01 -0.297343D-01 -0.133770D+00 0.142549D-01 49 0.707595D-01 -0.401706D-01 0.989886D-01 -0.330726D+00 -0.383518D-01 50 0.208291D+00 0.104335D+00 0.891270D-01 -0.121008D+00 -0.740122D-01 51 0.899525D-01 0.744371D-01 -0.317032D-01 0.419927D-01 -0.561121D-01 52 -0.170381D+00 0.173146D+00 -0.136889D+00 -0.979887D-01 -0.194621D-01 53 0.147620D+00 0.416288D-01 0.424883D-01 0.112530D+00 -0.192984D-01 54 0.460667D-01 -0.360972D-01 -0.148109D-01 0.149728D-01 -0.118947D+00 55 0.602248D-01 0.146406D-01 0.150324D-01 -0.248624D+00 -0.703623D-01 56 0.333196D-01 -0.757152D-01 0.258034D-01 -0.692485D-01 -0.938055D-01 57 -0.237207D-01 0.316195D-01 -0.421086D-01 -0.148745D+00 -0.495316D-01 41 42 43 44 45 41 0.000000D+00 42 -0.120907D+00 0.000000D+00 43 0.134511D+00 0.730598D-01 0.000000D+00 44 -0.346308D+00 -0.126129D+00 -0.172768D+00 0.000000D+00 45 -0.815593D-01 0.541323D-01 -0.821361D-01 0.208629D+00 0.000000D+00 46 0.379793D-01 0.530660D-01 -0.124411D+00 -0.625912D-01 -0.116358D+00 47 -0.384079D-01 -0.953683D-01 -0.370404D-01 0.452007D-01 -0.270734D-02 48 -0.166440D+00 -0.442873D-01 -0.628849D-01 -0.342611D+00 -0.366275D+00 49 -0.249999D+00 0.232795D+00 -0.149106D+00 0.254299D+00 0.535779D-01 50 -0.185007D-02 0.175117D-01 -0.659789D-01 -0.201632D-01 -0.107786D+00 51 0.559070D-01 -0.325424D-01 0.117862D+00 0.579475D-01 0.546207D-01 52 0.550590D-01 0.541291D-01 -0.736879D-01 0.317094D-01 0.400140D-01 53 0.193539D+00 -0.600695D-01 -0.424564D-01 -0.767361D-01 -0.112833D-02 54 0.121830D-01 0.102377D+00 -0.712802D-01 0.464486D-01 -0.181240D+00 55 -0.154131D+00 0.228973D+00 -0.105788D+00 0.857718D-01 -0.136398D+00 56 -0.131091D-01 0.182585D+00 -0.931616D-01 -0.426084D-01 0.448881D-01 57 -0.520036D-01 0.868988D-01 -0.139485D+00 0.983896D-01 -0.566978D-01 46 47 48 49 50 46 0.000000D+00 47 0.321259D+00 0.000000D+00 48 -0.232568D-02 -0.366855D+00 0.000000D+00 49 0.688287D-01 0.138533D+00 0.166196D-02 0.000000D+00 50 0.153298D-01 -0.135728D+00 0.115993D+00 0.257808D+00 0.000000D+00 51 0.126601D-01 0.416933D-01 -0.108704D+00 -0.256432D+00 -0.272922D-01 52 -0.501624D-01 0.107991D-01 -0.827594D-01 0.114036D+00 0.169332D+00 53 0.194126D-01 -0.328957D-01 -0.111529D+00 -0.347790D-01 0.171701D+00 54 0.336777D-01 -0.114414D-01 -0.104172D-01 0.201066D+00 0.131771D+00 55 -0.479389D-02 -0.109020D+00 0.291198D-01 0.119372D+00 -0.103832D+00 56 -0.986397D-01 0.171452D-01 0.129854D+00 0.215702D+00 0.143454D-01 57 -0.892617D-01 -0.845263D-02 0.185369D+00 0.938194D-01 0.905974D-02 51 52 53 54 55 51 0.000000D+00 52 0.151057D+00 0.000000D+00 53 -0.187303D-01 0.188221D+00 0.000000D+00 54 -0.259003D-01 0.148009D+00 -0.236065D+00 0.000000D+00 55 0.524246D-02 0.136706D+00 0.194955D+00 0.329192D-01 0.000000D+00 56 0.561206D-01 0.963426D-01 -0.234299D+00 0.116505D-01 -0.263790D+00 57 -0.357090D-01 0.198889D+00 0.205357D+00 0.255080D+00 -0.100159D+00 56 57 56 0.000000D+00 57 0.342065D-01 0.000000D+00 1543 Coriolis couplings larger than .100D-02 along the X axis 1531 Coriolis couplings larger than .100D-02 along the Y axis 1526 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) 0.56837 -0.13842 0.80313 -0.66986 0.30570 -0.76741 Q( 2) 1.29099 -0.25602 0.97107 -0.33524 -1.05867 0.43981 Q( 3) -1.41079 -0.44711 -0.83369 -0.03581 1.26535 -0.24950 Q( 4) 0.63974 0.23124 -1.17132 -0.80704 0.17120 0.08091 Q( 5) 0.38603 0.83182 -0.60807 -0.51946 0.29506 -0.26647 Q( 6) -1.52188 -0.05634 -1.87364 0.15865 -0.21043 -2.94354 Q( 7) 0.07621 -0.53171 1.69501 -0.28606 0.39348 -1.55087 Q( 8) 2.42243 -0.03321 1.30123 0.57178 0.40388 0.51351 Q( 9) 2.72608 0.55059 2.39977 0.37939 0.16549 2.41329 Q( 10) -1.47875 0.64712 -1.05894 -0.18330 -0.23015 -0.25636 Q( 11) 2.20600 0.39706 1.32520 0.21337 0.65893 0.63754 Q( 12) -3.89569 -0.13788 -3.15986 0.02425 -0.94537 -1.78495 Q( 13) -0.46665 0.68019 -1.31968 -0.81420 -0.55030 0.14875 Q( 14) -1.45725 1.07819 0.45190 -0.86411 -0.30952 0.94192 Q( 15) -0.42129 0.24048 -0.12910 -0.07100 -1.21465 0.06648 Q( 16) 0.43385 0.31693 0.37574 0.23568 -1.35002 -0.55028 Q( 17) -0.49409 -0.10972 0.11751 1.56908 -0.26435 0.46876 Q( 18) 0.00537 0.52925 -0.59354 -0.34230 1.16262 0.59171 Q( 19) -0.49672 0.58079 2.14726 0.03526 0.44086 -1.00553 Q( 20) -0.34792 -0.57173 -1.10269 0.00538 0.90987 1.11560 Q( 21) -0.47576 -0.80130 -0.14502 -0.50905 -0.29362 0.47686 Q( 22) 0.11167 -0.47686 -1.09178 0.12639 1.28620 1.51611 Q( 23) 0.55603 0.72630 -0.45305 -0.30858 0.22361 -0.14725 Q( 24) -0.95909 -0.60909 -0.38460 2.92498 -0.65297 1.09160 Q( 25) -0.75095 1.07192 3.17892 0.18691 -1.14714 -0.49417 Q( 26) -1.21492 0.31265 1.21316 0.84232 0.02963 -0.00035 Q( 27) 1.32259 -0.96525 -1.88336 1.71065 0.35934 0.68682 Q( 28) 2.38486 -0.12393 1.80775 0.40163 0.08124 -1.25747 Q( 29) -0.22907 0.85756 -0.16769 2.02029 -0.34011 0.59649 Q( 30) -2.11943 0.86522 1.21722 -0.40985 -0.23929 -0.84385 Q( 31) -1.12783 0.25256 -0.20630 1.49167 -0.02335 0.56284 Q( 32) 4.77522 -1.54145 0.24000 -1.09387 -3.51670 0.94316 Q( 33) -0.34217 0.30458 4.10361 -0.95178 2.02568 5.42234 Q( 34) -2.42185 2.96909 -2.50047 1.62131 0.09758 -3.24240 Q( 35) -1.19006 2.13616 -1.95865 2.12352 0.84156 -4.95454 Q( 36) 1.96092 3.53017 -2.06206 -0.56109 0.67003 -0.26782 Q( 37) -1.06947 0.85806 0.81943 -0.41302 -0.53699 0.66120 Q( 38) 2.09018 4.24257 -2.09548 0.42918 1.51017 -2.11148 Q( 39) 7.42562 1.33458 6.66020 -0.51113 -2.80630 13.38285 Q( 40) 6.42461 -0.79925 6.67099 -2.38260 0.45499 3.24349 Q( 41) -4.31324 -0.02341 -6.68626 1.06315 -2.12930 1.81356 Q( 42) -10.06283 0.97141 -2.62564 3.38526 3.40237 -7.56776 Q( 43) 3.98286 1.64998 0.27888 -2.63881 3.47251 -1.50281 Q( 44) 7.14272 3.31644 2.53063 2.21156 -0.98317 1.63260 Q( 45) -1.05809 5.57360 -6.41940 -1.65602 1.26312 0.61513 Q( 46) 14.71961 -0.82985 14.24346 1.62798 0.29907 19.23364 Q( 47) 2.00770 6.72338 -2.66447 6.19400 -0.39018 3.00963 Q( 48) -2.67924 -7.02266 -15.86044 -1.12259 -1.27944 -5.28860 Q( 49) 0.17784 -4.80129 25.26062 -2.54146 0.69501 18.87284 Q( 50) 1.63434 -2.31244 -2.27980 2.26710 -5.31346 -2.57605 Q( 51) -4.29187 3.48508 12.27461 -1.13555 -1.59033 17.72093 Q( 52) -2.24393 -5.43466 -0.87023 9.06259 0.13896 -0.65095 Q( 53) 1.20928 -0.63645 10.39067 3.13315 6.21882 18.55134 Q( 54) 4.99027 -4.22812 -1.39530 3.90384 3.43755 -3.81244 Q( 55) -1.86448 -2.12242 -10.45402 -6.34622 3.14746 -0.59928 Q( 56) -0.00639 -3.58456 -4.62399 4.16252 0.20371 0.69634 Q( 57) 8.77811 -0.64692 -6.98577 -0.57628 4.38705 -7.51339 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00002 -0.00000 -0.00000 Q( 2) -0.00002 -0.00000 -0.00000 Q( 3) -0.00002 -0.00000 -0.00000 Q( 4) -0.00001 -0.00000 -0.00000 Q( 5) -0.00001 -0.00000 -0.00000 Q( 6) -0.00001 -0.00000 -0.00000 Q( 7) -0.00002 -0.00000 -0.00000 Q( 8) -0.00002 -0.00000 -0.00000 Q( 9) -0.00001 -0.00000 -0.00000 Q( 10) -0.00002 -0.00000 -0.00000 Q( 11) -0.00002 -0.00000 -0.00000 Q( 12) -0.00002 -0.00000 -0.00000 Q( 13) -0.00002 -0.00000 -0.00000 Q( 14) -0.00003 0.00000 -0.00002 Q( 15) -0.00002 -0.00000 -0.00001 Q( 16) -0.00002 -0.00001 -0.00000 Q( 17) -0.00005 -0.00000 -0.00001 Q( 18) 0.00001 -0.00001 -0.00001 Q( 19) 0.00001 -0.00001 -0.00001 Q( 20) 0.00001 -0.00001 -0.00001 Q( 21) 0.00005 0.00001 0.00002 Q( 22) 0.00001 0.00000 0.00001 Q( 23) 0.00002 0.00001 0.00001 Q( 24) 0.00002 -0.00000 0.00000 Q( 25) -0.00004 -0.00000 0.00001 Q( 26) 0.00001 0.00001 0.00000 Q( 27) -0.00000 0.00000 0.00000 Q( 28) 0.00003 -0.00002 0.00000 Q( 29) 0.00001 0.00002 0.00000 Q( 30) 0.00001 -0.00000 0.00001 Q( 31) -0.00001 0.00000 -0.00000 Q( 32) -0.00002 -0.00000 -0.00001 Q( 33) -0.00002 -0.00000 -0.00001 Q( 34) 0.00000 0.00000 0.00001 Q( 35) 0.00003 0.00000 -0.00000 Q( 36) -0.00000 -0.00001 0.00001 Q( 37) 0.00003 0.00001 -0.00001 Q( 38) -0.00001 -0.00000 0.00001 Q( 39) -0.00002 0.00000 -0.00000 Q( 40) -0.00005 -0.00001 0.00000 Q( 41) 0.00001 0.00000 -0.00000 Q( 42) -0.00001 0.00000 0.00001 Q( 43) -0.00000 0.00000 0.00000 Q( 44) 0.00002 0.00000 0.00000 Q( 45) 0.00001 0.00000 0.00000 Q( 46) -0.00001 -0.00000 -0.00000 Q( 47) 0.00000 -0.00000 -0.00001 Q( 48) -0.00003 -0.00000 0.00002 Q( 49) -0.00002 -0.00001 -0.00002 Q( 50) 0.00008 0.00000 0.00000 Q( 51) 0.00002 0.00000 0.00001 Q( 52) 0.00004 0.00001 0.00000 Q( 53) 0.00008 -0.00000 -0.00001 Q( 54) 0.00003 0.00001 0.00001 Q( 55) -0.00007 -0.00000 -0.00000 Q( 56) -0.00002 0.00003 0.00003 Q( 57) 0.00033 0.00004 0.00002 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -0.57295 -0.08447 -0.03079 Q( 2) -0.60409 -0.07125 -0.03042 Q( 3) -0.62482 -0.06473 -0.03666 Q( 4) -0.38671 -0.06229 -0.08342 Q( 5) -0.39789 -0.08249 -0.06375 Q( 6) -0.29211 -0.07181 -0.08745 Q( 7) -0.62519 -0.04703 -0.06341 Q( 8) -0.45104 -0.06549 -0.04353 Q( 9) -0.35527 -0.05531 -0.05694 Q( 10) -0.48103 -0.06302 -0.04057 Q( 11) -0.46176 -0.07857 -0.03483 Q( 12) -0.51000 -0.07199 -0.03266 Q( 13) -0.52566 -0.07626 -0.02897 Q( 14) -0.94619 0.00532 -0.48350 Q( 15) -0.73823 -0.14186 -0.32107 Q( 16) -0.61970 -0.43875 -0.14960 Q( 17) -1.47524 -0.07897 -0.42858 Q( 18) 0.31227 -0.23573 -0.30292 Q( 19) 0.30928 -0.20143 -0.30055 Q( 20) 0.35705 -0.20390 -0.34834 Q( 21) 1.50283 0.39280 0.50871 Q( 22) 0.30957 0.07433 0.19616 Q( 23) 0.51960 0.16462 0.21514 Q( 24) 0.57370 -0.01471 0.09483 Q( 25) -1.21092 -0.01668 0.18642 Q( 26) 0.36248 0.23097 0.14201 Q( 27) -0.12935 0.02341 0.13344 Q( 28) 0.95278 -0.49253 0.01013 Q( 29) 0.24682 0.60311 0.12363 Q( 30) 0.18815 -0.03088 0.15079 Q( 31) -0.31054 0.06780 -0.08124 Q( 32) -0.67447 -0.14069 -0.23623 Q( 33) -0.69954 -0.13159 -0.38568 Q( 34) 0.11758 0.00906 0.17490 Q( 35) 0.83079 0.09465 -0.09260 Q( 36) -0.03085 -0.32107 0.26557 Q( 37) 0.77936 0.42565 -0.29974 Q( 38) -0.16251 -0.04631 0.18614 Q( 39) -0.64254 0.00187 -0.08679 Q( 40) -1.45586 -0.28981 0.05032 Q( 41) 0.16937 0.10244 -0.08527 Q( 42) -0.34910 0.03242 0.21290 Q( 43) -0.02896 0.04696 0.10393 Q( 44) 0.47728 0.03536 0.09945 Q( 45) 0.38947 0.14857 0.13697 Q( 46) -0.25989 -0.02726 -0.04218 Q( 47) 0.00026 -0.03654 -0.15551 Q( 48) -0.93537 -0.04025 0.58820 Q( 49) -0.65132 -0.37099 -0.51886 Q( 50) 2.33773 0.12685 0.06470 Q( 51) 0.53046 0.10799 0.15831 Q( 52) 1.20712 0.16996 0.01284 Q( 53) 2.42490 -0.13424 -0.37780 Q( 54) 0.95314 0.39350 0.37599 Q( 55) -1.98836 -0.07835 -0.08668 Q( 56) -0.72484 0.81284 0.78884 Q( 57) 9.75450 1.07036 0.60866 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.4530270104D-06 -0.1358140810D-01 TauP bbaa 0.2372114929D-07 0.7111421651D-03 TauP bbbb -0.1872310485D-07 -0.5613045625D-03 TauP ccaa 0.1230928136D-07 0.3690229716D-03 TauP ccbb -0.2115503777D-07 -0.6342120771D-03 TauP cccc -0.1522652867D-07 -0.4564798456D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9652423945 | [2B-A-C]/[A-C] Delta : 0.0173788027 | [B-C]/[A-C] Sigma : 114.0840750359 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.4243704190D-08 0.1272230510D-03 DELTA K : 0.1254630092D-06 0.3761286392D-02 DELTA JK : -0.1644996079D-07 -0.4931574179D-03 delta J : 0.2185360115D-09 0.6551544805D-05 delta K : -0.6125710038D-07 -0.1836441669D-02 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.090269941 0.090269943 2706.22481 b 0.037007289 0.037007169 1109.44701 c 0.036065277 0.036065395 1081.21334 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4504968003D-08 0.1350555431D-03 DJK -0.1801754367D-07 -0.5401523703D-03 DK 0.1267693283D-06 0.3800448852D-02 dJ 0.2185360115D-09 0.6551544805D-05 R5 0.8225097510D-09 0.2465822200D-04 R6 0.1306319065D-09 0.3916246033D-05 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.4512177683D-08 0.1352716839D-03 D JK : -0.1806080175D-07 -0.5414492151D-03 D K : 0.1268053767D-06 0.3801529556D-02 d 1 : -0.2185360115D-09 -0.6551544805D-05 d 2 : 0.1342367468D-09 0.4024316428D-05 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.090269941 0.090269942 2706.22477 b 0.037007289 0.037007292 1109.45069 c 0.036065277 0.036065273 1081.20968 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.4680776213D-08 0.1403261406D-03 DJK -0.2122212707D-07 -0.6362233638D-03 DK 0.1297981035D-06 0.3891249248D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4504968003D-08 0.1350555431D-03 DJK -0.1801754367D-07 -0.5401523703D-03 DK 0.1267693283D-06 0.3800448852D-02 dJ 0.2185360115D-09 0.6551544805D-05 R5 0.8225097510D-09 0.2465822200D-04 R6 0.1306319065D-09 0.3916246033D-05 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.019490 0.019490 0.103246 2 0.019514 0.019514 0.103498 3 0.019534 0.019534 0.103707 4 0.019573 0.019573 0.104119 5 0.019685 0.019685 0.105320 6 0.019717 0.019717 0.105658 7 0.019810 0.019810 0.106660 8 0.019880 0.019880 0.107420 9 0.019917 0.019917 0.107816 10 0.019944 0.019944 0.108113 11 0.019975 0.019975 0.108444 12 0.020022 0.020022 0.108953 13 0.020027 0.020027 0.109006 14 0.039889 0.039944 0.432464 15 0.039986 0.040042 0.434557 16 0.040017 0.040073 0.435240 17 0.040213 0.040271 0.439505 18 0.041367 0.041441 0.465101 19 0.041436 0.041510 0.466643 20 0.041523 0.041599 0.468618 21 0.042471 0.042562 0.490260 22 0.044562 0.044694 0.539716 23 0.044753 0.044889 0.544352 24 0.046754 0.046941 0.594108 25 0.046892 0.047083 0.597622 26 0.047172 0.047372 0.604786 27 0.047588 0.047801 0.615494 28 0.049123 0.049390 0.655866 29 0.050903 0.051242 0.704245 30 0.054494 0.055024 0.807109 31 0.057130 0.057841 0.887082 32 0.058647 0.059481 0.934831 33 0.058838 0.059688 0.940926 34 0.061368 0.062457 1.023586 35 0.061834 0.062971 1.039186 36 0.063103 0.064380 1.082288 37 0.064665 0.066129 1.136500 38 0.069671 0.071859 1.319309 39 0.070754 0.073125 1.360645 40 0.071107 0.073540 1.374247 41 0.076622 0.080160 1.595690 42 0.083675 0.089040 1.902977 43 0.084375 0.089948 1.934927 44 0.085768 0.091770 1.999350 45 0.092050 0.100241 2.302957 46 0.101808 0.114263 2.817088 47 0.121549 0.146070 4.015490 48 0.136031 0.172491 5.029370 49 0.190269 0.295873 9.839520 50 0.217533 0.372819 12.861363 51 0.234107 0.424535 14.895851 52 0.236260 0.431529 15.171122 53 0.293429 0.640408 23.401378 54 0.356541 0.923070 34.550709 55 0.521057 1.917330 73.791551 56 0.802681 4.484025 175.114911 57 1.105064 8.455572 331.903376 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.051411 0.088691 Y(1) (Angs) 0.043651 0.051114 Z(1) (Angs) 0.062533 0.124746 X(2) (Angs) 0.027990 0.032050 Y(2) (Angs) 0.037499 0.067598 Z(2) (Angs) 0.041437 0.087995 X(3) (Angs) 0.047755 0.066208 Y(3) (Angs) 0.041608 0.046839 Z(3) (Angs) 0.057490 0.101462 X(4) (Angs) 0.055123 0.103641 Y(4) (Angs) 0.041749 0.071665 Z(4) (Angs) 0.061717 0.136989 X(5) (Angs) 0.048719 0.076495 Y(5) (Angs) 0.046844 0.078544 Z(5) (Angs) 0.059748 0.129066 X(6) (Angs) 0.121011 0.165278 Y(6) (Angs) 0.106497 0.140096 Z(6) (Angs) 0.162919 0.276619 X(7) (Angs) 0.145370 0.221814 Y(7) (Angs) 0.144908 0.192746 Z(7) (Angs) 0.107107 0.188237 X(8) (Angs) 0.172522 0.311719 Y(8) (Angs) 0.126519 0.151716 Z(8) (Angs) 0.095370 0.140001 X(9) (Angs) 0.093749 0.114368 Y(9) (Angs) 0.123770 0.167362 Z(9) (Angs) 0.177378 0.328551 X(10) (Angs) 0.137925 0.196697 Y(10) (Angs) 0.137909 0.185462 Z(10) (Angs) 0.136601 0.202694 X(11) (Angs) 0.139956 0.166100 Y(11) (Angs) 0.133689 0.182510 Z(11) (Angs) 0.135865 0.220229 X(12) (Angs) 0.062340 0.116965 Y(12) (Angs) 0.053744 0.107552 Z(12) (Angs) 0.044011 0.076761 X(13) (Angs) 0.052742 0.091633 Y(13) (Angs) 0.053851 0.093916 Z(13) (Angs) 0.051338 0.083178 X(14) (Angs) 0.067988 0.137117 Y(14) (Angs) 0.072972 0.178123 Z(14) (Angs) 0.074230 0.176624 X(15) (Angs) 0.170286 0.244189 Y(15) (Angs) 0.215694 0.459763 Z(15) (Angs) 0.121053 0.209044 X(16) (Angs) 0.123011 0.190135 Y(16) (Angs) 0.181154 0.292079 Z(16) (Angs) 0.166792 0.291653 X(17) (Angs) 0.170344 0.307018 Y(17) (Angs) 0.097099 0.157301 Z(17) (Angs) 0.226988 0.442021 X(18) (Angs) 0.139977 0.211376 Y(18) (Angs) 0.091326 0.107988 Z(18) (Angs) 0.188277 0.332937 X(19) (Angs) 0.144826 0.211923 Y(19) (Angs) 0.188556 0.357970 Z(19) (Angs) 0.091371 0.095757 X(20) (Angs) 0.138223 0.188285 Y(20) (Angs) 0.138160 0.178162 Z(20) (Angs) 0.139665 0.239396 X(21) (Angs) 0.140296 0.213647 Y(21) (Angs) 0.136903 0.166291 Z(21) (Angs) 0.141278 0.243912 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000462 -0.000000353 0.000000408 2 14 -0.000000074 0.000000213 0.000000388 3 6 0.000000029 0.000000945 -0.000000046 4 6 -0.000000318 -0.000000159 0.000000382 5 6 0.000000589 -0.000000256 -0.000000019 6 1 0.000000366 -0.000000490 0.000000526 7 1 0.000000537 0.000000114 0.000000702 8 1 -0.000000118 0.000000543 -0.000000028 9 1 0.000000449 0.000000407 0.000000514 10 1 0.000000232 0.000000471 0.000000727 11 1 -0.000000222 0.000000836 0.000000215 12 9 0.000000266 0.000000065 0.000000373 13 6 0.000000017 -0.000000263 -0.000000470 14 6 -0.000000540 -0.000000448 -0.000000743 15 1 -0.000000131 -0.000000325 -0.000000378 16 1 -0.000000699 -0.000000039 -0.000000773 17 1 -0.000000178 -0.000000613 -0.000000479 18 1 -0.000000518 0.000000446 -0.000000486 19 1 -0.000000506 0.000000279 -0.000000545 20 1 0.000000252 -0.000000901 0.000000017 21 1 0.000000104 -0.000000473 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000945 RMS 0.000000443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9379691274 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000011 -0.000064 0.000064 Rot= 1.000000 -0.000018 -0.000001 0.000003 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034857401 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51643547D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64786 -10.17197 -10.17099 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15280 -10.15260 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16477 -0.80773 -0.76043 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62026 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47206 -0.46751 -0.44924 -0.44090 -0.43053 Alpha occ. eigenvalues -- -0.41328 -0.40902 -0.39088 -0.37100 -0.36564 Alpha occ. eigenvalues -- -0.35563 -0.35472 -0.34008 -0.33068 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01397 0.01890 0.03327 Alpha virt. eigenvalues -- 0.03656 0.04072 0.05094 0.05549 0.05895 Alpha virt. eigenvalues -- 0.06264 0.07218 0.08214 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09913 0.10346 0.10763 0.11362 0.11569 Alpha virt. eigenvalues -- 0.11922 0.12469 0.12822 0.13473 0.14439 Alpha virt. eigenvalues -- 0.14673 0.15240 0.15685 0.16233 0.16396 Alpha virt. eigenvalues -- 0.17197 0.18164 0.20077 0.20549 0.20806 Alpha virt. eigenvalues -- 0.21159 0.22854 0.22945 0.24348 0.24931 Alpha virt. eigenvalues -- 0.25707 0.26262 0.26758 0.28083 0.29524 Alpha virt. eigenvalues -- 0.30325 0.30514 0.30928 0.32901 0.33452 Alpha virt. eigenvalues -- 0.33970 0.35526 0.36190 0.36943 0.37657 Alpha virt. eigenvalues -- 0.39798 0.41174 0.42063 0.42233 0.43502 Alpha virt. eigenvalues -- 0.44426 0.46194 0.46707 0.47217 0.48898 Alpha virt. eigenvalues -- 0.51205 0.51342 0.52127 0.54719 0.55192 Alpha virt. eigenvalues -- 0.55727 0.57294 0.58151 0.60239 0.60994 Alpha virt. eigenvalues -- 0.62151 0.63002 0.63686 0.63858 0.65072 Alpha virt. eigenvalues -- 0.66343 0.67077 0.67317 0.70548 0.70849 Alpha virt. eigenvalues -- 0.71902 0.72298 0.73414 0.74242 0.75117 Alpha virt. eigenvalues -- 0.75445 0.76404 0.77454 0.80263 0.80934 Alpha virt. eigenvalues -- 0.83220 0.85849 0.86585 0.88227 0.89268 Alpha virt. eigenvalues -- 0.92240 0.94075 0.95543 0.97461 0.98424 Alpha virt. eigenvalues -- 1.04013 1.05339 1.06663 1.08565 1.09042 Alpha virt. eigenvalues -- 1.13122 1.14721 1.15522 1.18229 1.18953 Alpha virt. eigenvalues -- 1.23322 1.23889 1.25440 1.27059 1.28439 Alpha virt. eigenvalues -- 1.29365 1.31079 1.32951 1.35481 1.36880 Alpha virt. eigenvalues -- 1.38139 1.38576 1.39960 1.43549 1.44079 Alpha virt. eigenvalues -- 1.46128 1.47681 1.48679 1.51034 1.52511 Alpha virt. eigenvalues -- 1.57136 1.65108 1.68295 1.69482 1.72963 Alpha virt. eigenvalues -- 1.73781 1.77953 1.80015 1.80540 1.82432 Alpha virt. eigenvalues -- 1.84289 1.86692 1.87271 1.88373 1.89884 Alpha virt. eigenvalues -- 1.91684 1.93565 1.98026 1.99883 2.02064 Alpha virt. eigenvalues -- 2.02910 2.07606 2.09206 2.12003 2.14081 Alpha virt. eigenvalues -- 2.16151 2.18104 2.19685 2.21549 2.22853 Alpha virt. eigenvalues -- 2.23701 2.25750 2.27148 2.28577 2.30691 Alpha virt. eigenvalues -- 2.32580 2.33649 2.35008 2.37577 2.38638 Alpha virt. eigenvalues -- 2.39605 2.42695 2.43703 2.46513 2.47297 Alpha virt. eigenvalues -- 2.51811 2.56414 2.57198 2.60896 2.64469 Alpha virt. eigenvalues -- 2.70415 2.73790 2.75552 2.76773 2.78106 Alpha virt. eigenvalues -- 2.80011 2.80951 2.81541 2.83475 2.84837 Alpha virt. eigenvalues -- 2.87114 2.90119 2.91211 2.98222 3.03604 Alpha virt. eigenvalues -- 3.12029 3.20643 3.21806 3.23708 3.26786 Alpha virt. eigenvalues -- 3.27632 3.28674 3.29462 3.32911 3.35965 Alpha virt. eigenvalues -- 3.40583 3.41894 3.44019 3.44730 3.47412 Alpha virt. eigenvalues -- 3.49566 3.51081 3.52602 3.54714 3.55477 Alpha virt. eigenvalues -- 3.55919 3.58771 3.60680 3.60848 3.63607 Alpha virt. eigenvalues -- 3.65344 3.65864 3.69919 3.72945 3.73955 Alpha virt. eigenvalues -- 3.80088 3.81737 3.85859 3.90933 3.93750 Alpha virt. eigenvalues -- 4.18903 4.19708 4.21146 4.23239 4.23798 Alpha virt. eigenvalues -- 4.27804 4.31098 4.39669 4.41636 4.42211 Alpha virt. eigenvalues -- 4.46360 5.97223 6.40391 6.43812 6.49438 Alpha virt. eigenvalues -- 9.10153 9.10298 9.23271 9.27072 9.46466 Alpha virt. eigenvalues -- 11.54711 11.66560 11.74042 23.85183 23.89532 Alpha virt. eigenvalues -- 23.96525 23.99479 24.01474 24.04326 66.89344 Alpha virt. eigenvalues -- 141.47456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761156 0.238652 0.014125 -0.053859 0.042426 -0.024221 2 Si 0.238652 11.529400 0.297881 -0.063218 -0.042846 0.001741 3 C 0.014125 0.297881 5.729775 0.092685 -0.067038 0.012159 4 C -0.053859 -0.063218 0.092685 5.301107 0.125445 -0.032637 5 C 0.042426 -0.042846 -0.067038 0.125445 5.382961 0.399198 6 H -0.024221 0.001741 0.012159 -0.032637 0.399198 0.608637 7 H -0.081720 0.018616 -0.009818 -0.049481 0.463799 -0.040309 8 H -0.008214 0.014269 -0.070042 0.453493 -0.054617 -0.008772 9 H 0.018780 0.003660 -0.018864 0.396376 -0.042601 -0.000698 10 H -0.015236 -0.006613 0.400801 -0.056238 0.020189 -0.000147 11 H 0.000954 -0.034229 0.383688 -0.018261 0.013624 -0.000185 12 F 0.049271 0.290437 0.017336 -0.008238 -0.025351 -0.000070 13 C -0.030123 0.268016 -0.077510 0.070944 -0.017079 -0.000996 14 C 0.043015 -0.112779 -0.003705 0.004101 -0.016722 -0.000153 15 H -0.001448 -0.002859 -0.000624 -0.000457 -0.000467 0.000001 16 H 0.000491 0.007092 0.000730 0.000306 -0.000076 -0.000000 17 H -0.004992 0.000085 -0.002001 -0.000486 0.001962 0.000007 18 H -0.000495 -0.031454 -0.010914 0.001038 0.001530 0.000008 19 H -0.000897 0.001349 0.007485 -0.006320 -0.001770 0.000031 20 H 0.396401 -0.029281 -0.001284 0.014152 -0.015617 -0.001324 21 H 0.374080 -0.010499 -0.014302 0.013436 -0.035573 -0.012363 7 8 9 10 11 12 1 C -0.081720 -0.008214 0.018780 -0.015236 0.000954 0.049271 2 Si 0.018616 0.014269 0.003660 -0.006613 -0.034229 0.290437 3 C -0.009818 -0.070042 -0.018864 0.400801 0.383688 0.017336 4 C -0.049481 0.453493 0.396376 -0.056238 -0.018261 -0.008238 5 C 0.463799 -0.054617 -0.042601 0.020189 0.013624 -0.025351 6 H -0.040309 -0.008772 -0.000698 -0.000147 -0.000185 -0.000070 7 H 0.587989 0.007966 -0.007834 0.000813 -0.000246 -0.000656 8 H 0.007966 0.604631 -0.040334 0.007613 -0.010816 -0.000155 9 H -0.007834 -0.040334 0.604954 -0.011545 -0.000663 -0.000045 10 H 0.000813 0.007613 -0.011545 0.563039 -0.030095 -0.001552 11 H -0.000246 -0.010816 -0.000663 -0.030095 0.575148 0.000670 12 F -0.000656 -0.000155 -0.000045 -0.001552 0.000670 9.253292 13 C 0.000840 -0.001114 -0.001452 -0.001245 0.001468 -0.023646 14 C -0.000691 -0.000120 0.000347 -0.001717 0.002820 -0.020111 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003301 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000512 18 H 0.000003 0.000057 -0.000001 0.000029 0.001410 -0.003725 19 H 0.000001 0.000170 0.000022 0.000037 0.000432 0.002369 20 H -0.008443 -0.000139 -0.000178 0.000020 0.000007 -0.002602 21 H 0.007513 0.001012 -0.000134 -0.000136 -0.000177 0.000631 13 14 15 16 17 18 1 C -0.030123 0.043015 -0.001448 0.000491 -0.004992 -0.000495 2 Si 0.268016 -0.112779 -0.002859 0.007092 0.000085 -0.031454 3 C -0.077510 -0.003705 -0.000624 0.000730 -0.002001 -0.010914 4 C 0.070944 0.004101 -0.000457 0.000306 -0.000486 0.001038 5 C -0.017079 -0.016722 -0.000467 -0.000076 0.001962 0.001530 6 H -0.000996 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001114 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001245 -0.001717 0.000006 0.000004 0.000001 0.000029 11 H 0.001468 0.002820 0.000005 -0.000015 0.000015 0.001410 12 F -0.023646 -0.020111 0.003301 -0.000234 -0.000512 -0.003725 13 C 5.538183 0.072834 -0.069320 -0.028758 -0.045804 0.413450 14 C 0.072834 5.339287 0.444957 0.396234 0.415667 -0.026812 15 H -0.069320 0.444957 0.547938 -0.031152 -0.031757 -0.005094 16 H -0.028758 0.396234 -0.031152 0.586916 -0.032752 -0.007440 17 H -0.045804 0.415667 -0.031757 -0.032752 0.577126 0.007488 18 H 0.413450 -0.026812 -0.005094 -0.007440 0.007488 0.572253 19 H 0.377863 -0.039588 0.007422 -0.007823 -0.005883 -0.035219 20 H -0.004167 0.001958 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009792 -0.002887 0.000086 -0.000100 0.000586 -0.000046 19 20 21 1 C -0.000897 0.396401 0.374080 2 Si 0.001349 -0.029281 -0.010499 3 C 0.007485 -0.001284 -0.014302 4 C -0.006320 0.014152 0.013436 5 C -0.001770 -0.015617 -0.035573 6 H 0.000031 -0.001324 -0.012363 7 H 0.000001 -0.008443 0.007513 8 H 0.000170 -0.000139 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000432 0.000007 -0.000177 12 F 0.002369 -0.002602 0.000631 13 C 0.377863 -0.004167 0.009792 14 C -0.039588 0.001958 -0.002887 15 H 0.007422 0.000073 0.000086 16 H -0.007823 0.000009 -0.000100 17 H -0.005883 -0.000203 0.000586 18 H -0.035219 -0.000100 -0.000046 19 H 0.579625 0.000101 -0.000062 20 H 0.000101 0.561053 -0.031812 21 H -0.000062 -0.031812 0.577972 Mulliken charges: 1 1 C -0.718144 2 Si 1.662579 3 C -0.680563 4 C -0.183885 5 C -0.131375 6 H 0.100093 7 H 0.111649 8 H 0.105100 9 H 0.100211 10 H 0.131971 11 H 0.114449 12 F -0.530411 13 C -0.452177 14 C -0.495933 15 H 0.139379 16 H 0.116568 17 H 0.121438 18 H 0.124033 19 H 0.120657 20 H 0.121377 21 H 0.122984 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473783 2 Si 1.662579 3 C -0.434143 4 C 0.021426 5 C 0.080367 12 F -0.530411 13 C -0.207486 14 C -0.118548 APT charges: 1 1 C -0.294171 2 Si 1.581123 3 C -0.291177 4 C 0.115286 5 C 0.120422 6 H -0.059617 7 H -0.039910 8 H -0.044864 9 H -0.054490 10 H -0.019768 11 H -0.002918 12 F -0.695609 13 C -0.276815 14 C 0.091133 15 H -0.007614 16 H -0.046756 17 H -0.015173 18 H -0.026078 19 H -0.013831 20 H -0.008654 21 H -0.010517 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313342 2 Si 1.581123 3 C -0.313864 4 C 0.015932 5 C 0.020895 12 F -0.695609 13 C -0.316724 14 C 0.021590 Electronic spatial extent (au): = 1312.8315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3875 Y= 0.5040 Z= -1.7670 Tot= 1.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2742 YY= -57.9111 ZZ= -60.6553 XY= 0.3444 XZ= -1.9454 YZ= 1.3229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3394 YY= 0.7024 ZZ= -2.0418 XY= 0.3444 XZ= -1.9454 YZ= 1.3229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0881 YYY= -6.4568 ZZZ= 4.9849 XYY= 2.1216 XXY= -3.2659 XXZ= 4.4387 XZZ= -1.2341 YZZ= 2.0574 YYZ= 3.0964 XYZ= 2.4043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7960 YYYY= -363.2845 ZZZZ= -288.8619 XXXY= -7.3846 XXXZ= 3.9575 YYYX= -6.3494 YYYZ= -8.9631 ZZZX= 2.2782 ZZZY= -3.2068 XXYY= -256.2741 XXZZ= -242.1398 YYZZ= -107.1156 XXYZ= -5.0796 YYXZ= 1.6694 ZZXY= 1.3590 N-N= 4.849379691274D+02 E-N=-2.446225441613D+03 KE= 6.240394336316D+02 Exact polarizability: 108.085 0.778 88.507 -0.634 2.809 80.898 Approx polarizability: 132.852 -0.446 124.776 -0.211 0.463 122.100 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000336 -0.000000805 0.000001324 2 14 0.000000196 -0.000002087 0.000002691 3 6 -0.000000345 0.000000146 -0.000000226 4 6 0.000001757 0.000000583 -0.000001655 5 6 -0.000000033 0.000000656 -0.000001425 6 1 0.000000094 -0.000000700 0.000000164 7 1 -0.000000150 -0.000000670 -0.000000671 8 1 0.000000494 0.000000119 -0.000000305 9 1 0.000000278 -0.000000360 -0.000000871 10 1 0.000000150 -0.000000411 -0.000000637 11 1 0.000000437 0.000000063 -0.000000474 12 9 0.000000334 -0.000002550 0.000001314 13 6 -0.000000611 -0.000000274 0.000000543 14 6 -0.000001964 0.000003106 -0.000001814 15 1 -0.000000366 0.000000870 -0.000000226 16 1 -0.000000016 0.000001151 0.000000026 17 1 -0.000000491 0.000000169 0.000000287 18 1 0.000000353 0.000001068 -0.000000049 19 1 0.000000239 0.000000372 0.000000297 20 1 -0.000000500 -0.000000449 0.000000874 21 1 -0.000000192 0.000000003 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000000966 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9392187101 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000011 0.000064 -0.000064 Rot= 1.000000 0.000018 0.000001 -0.000003 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034857396 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51692554D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64788 -10.17198 -10.17100 -10.16599 Alpha occ. eigenvalues -- -10.16081 -10.15280 -10.15260 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16478 -0.80774 -0.76044 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62027 -0.57007 -0.51460 Alpha occ. eigenvalues -- -0.47207 -0.46751 -0.44924 -0.44090 -0.43052 Alpha occ. eigenvalues -- -0.41332 -0.40906 -0.39085 -0.37100 -0.36565 Alpha occ. eigenvalues -- -0.35563 -0.35473 -0.34009 -0.33069 -0.28827 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01890 0.03325 Alpha virt. eigenvalues -- 0.03658 0.04072 0.05094 0.05547 0.05893 Alpha virt. eigenvalues -- 0.06267 0.07218 0.08215 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09911 0.10347 0.10760 0.11363 0.11570 Alpha virt. eigenvalues -- 0.11924 0.12468 0.12824 0.13472 0.14437 Alpha virt. eigenvalues -- 0.14671 0.15239 0.15686 0.16230 0.16393 Alpha virt. eigenvalues -- 0.17198 0.18172 0.20083 0.20545 0.20806 Alpha virt. eigenvalues -- 0.21161 0.22857 0.22937 0.24353 0.24930 Alpha virt. eigenvalues -- 0.25709 0.26262 0.26761 0.28079 0.29524 Alpha virt. eigenvalues -- 0.30319 0.30513 0.30928 0.32897 0.33455 Alpha virt. eigenvalues -- 0.33968 0.35527 0.36193 0.36941 0.37659 Alpha virt. eigenvalues -- 0.39795 0.41180 0.42059 0.42236 0.43500 Alpha virt. eigenvalues -- 0.44424 0.46183 0.46712 0.47214 0.48908 Alpha virt. eigenvalues -- 0.51199 0.51349 0.52137 0.54723 0.55187 Alpha virt. eigenvalues -- 0.55724 0.57297 0.58150 0.60241 0.60988 Alpha virt. eigenvalues -- 0.62154 0.62993 0.63680 0.63862 0.65074 Alpha virt. eigenvalues -- 0.66344 0.67075 0.67324 0.70553 0.70846 Alpha virt. eigenvalues -- 0.71899 0.72296 0.73415 0.74244 0.75117 Alpha virt. eigenvalues -- 0.75441 0.76409 0.77435 0.80264 0.80931 Alpha virt. eigenvalues -- 0.83222 0.85837 0.86588 0.88231 0.89278 Alpha virt. eigenvalues -- 0.92243 0.94068 0.95526 0.97469 0.98424 Alpha virt. eigenvalues -- 1.04006 1.05341 1.06671 1.08562 1.09038 Alpha virt. eigenvalues -- 1.13126 1.14717 1.15532 1.18226 1.18946 Alpha virt. eigenvalues -- 1.23315 1.23893 1.25454 1.27063 1.28443 Alpha virt. eigenvalues -- 1.29371 1.31075 1.32943 1.35471 1.36872 Alpha virt. eigenvalues -- 1.38139 1.38574 1.39954 1.43563 1.44086 Alpha virt. eigenvalues -- 1.46138 1.47688 1.48676 1.51036 1.52506 Alpha virt. eigenvalues -- 1.57113 1.65113 1.68289 1.69484 1.72965 Alpha virt. eigenvalues -- 1.73784 1.77952 1.80034 1.80539 1.82424 Alpha virt. eigenvalues -- 1.84293 1.86692 1.87280 1.88370 1.89869 Alpha virt. eigenvalues -- 1.91680 1.93560 1.98021 1.99885 2.02071 Alpha virt. eigenvalues -- 2.02906 2.07600 2.09209 2.12002 2.14084 Alpha virt. eigenvalues -- 2.16146 2.18103 2.19682 2.21549 2.22853 Alpha virt. eigenvalues -- 2.23686 2.25753 2.27146 2.28580 2.30695 Alpha virt. eigenvalues -- 2.32580 2.33639 2.35010 2.37584 2.38630 Alpha virt. eigenvalues -- 2.39601 2.42696 2.43697 2.46501 2.47301 Alpha virt. eigenvalues -- 2.51811 2.56413 2.57194 2.60902 2.64468 Alpha virt. eigenvalues -- 2.70412 2.73799 2.75538 2.76780 2.78109 Alpha virt. eigenvalues -- 2.80013 2.80942 2.81543 2.83488 2.84827 Alpha virt. eigenvalues -- 2.87111 2.90121 2.91209 2.98229 3.03597 Alpha virt. eigenvalues -- 3.12031 3.20647 3.21808 3.23706 3.26774 Alpha virt. eigenvalues -- 3.27639 3.28667 3.29454 3.32917 3.35978 Alpha virt. eigenvalues -- 3.40601 3.41874 3.44020 3.44730 3.47408 Alpha virt. eigenvalues -- 3.49566 3.51076 3.52602 3.54726 3.55482 Alpha virt. eigenvalues -- 3.55911 3.58780 3.60680 3.60858 3.63600 Alpha virt. eigenvalues -- 3.65353 3.65860 3.69920 3.72949 3.73958 Alpha virt. eigenvalues -- 3.80084 3.81727 3.85874 3.90921 3.93742 Alpha virt. eigenvalues -- 4.18902 4.19717 4.21143 4.23237 4.23795 Alpha virt. eigenvalues -- 4.27806 4.31091 4.39673 4.41634 4.42209 Alpha virt. eigenvalues -- 4.46360 5.97232 6.40390 6.43801 6.49432 Alpha virt. eigenvalues -- 9.10150 9.10294 9.23269 9.27065 9.46466 Alpha virt. eigenvalues -- 11.54714 11.66560 11.74039 23.85182 23.89534 Alpha virt. eigenvalues -- 23.96526 23.99479 24.01471 24.04325 66.89344 Alpha virt. eigenvalues -- 141.47465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761090 0.238816 0.014200 -0.053563 0.042067 -0.024172 2 Si 0.238816 11.529160 0.297557 -0.063316 -0.042798 0.001735 3 C 0.014200 0.297557 5.729427 0.092914 -0.066921 0.012158 4 C -0.053563 -0.063316 0.092914 5.301076 0.125245 -0.032592 5 C 0.042067 -0.042798 -0.066921 0.125245 5.383349 0.399100 6 H -0.024172 0.001735 0.012158 -0.032592 0.399100 0.608643 7 H -0.081785 0.018629 -0.009815 -0.049592 0.463938 -0.040309 8 H -0.008259 0.014351 -0.070008 0.453302 -0.054477 -0.008766 9 H 0.018769 0.003674 -0.018898 0.396451 -0.042640 -0.000700 10 H -0.015252 -0.006567 0.400818 -0.056330 0.020230 -0.000147 11 H 0.000956 -0.034198 0.383703 -0.018237 0.013577 -0.000186 12 F 0.049217 0.290497 0.017273 -0.008139 -0.025390 -0.000070 13 C -0.029985 0.267964 -0.077296 0.071101 -0.017175 -0.000999 14 C 0.043046 -0.112713 -0.003758 0.004149 -0.016828 -0.000151 15 H -0.001444 -0.002844 -0.000618 -0.000459 -0.000468 0.000001 16 H 0.000508 0.007037 0.000728 0.000308 -0.000077 -0.000000 17 H -0.005051 0.000142 -0.002001 -0.000493 0.001963 0.000007 18 H -0.000499 -0.031405 -0.010929 0.001029 0.001526 0.000008 19 H -0.000899 0.001331 0.007508 -0.006345 -0.001767 0.000031 20 H 0.396516 -0.029312 -0.001283 0.014151 -0.015709 -0.001313 21 H 0.373918 -0.010496 -0.014285 0.013318 -0.035323 -0.012373 7 8 9 10 11 12 1 C -0.081785 -0.008259 0.018769 -0.015252 0.000956 0.049217 2 Si 0.018629 0.014351 0.003674 -0.006567 -0.034198 0.290497 3 C -0.009815 -0.070008 -0.018898 0.400818 0.383703 0.017273 4 C -0.049592 0.453302 0.396451 -0.056330 -0.018237 -0.008139 5 C 0.463938 -0.054477 -0.042640 0.020230 0.013577 -0.025390 6 H -0.040309 -0.008766 -0.000700 -0.000147 -0.000186 -0.000070 7 H 0.588039 0.007967 -0.007834 0.000815 -0.000245 -0.000647 8 H 0.007967 0.604612 -0.040329 0.007614 -0.010795 -0.000154 9 H -0.007834 -0.040329 0.604944 -0.011534 -0.000675 -0.000045 10 H 0.000815 0.007614 -0.011534 0.563047 -0.030083 -0.001542 11 H -0.000245 -0.010795 -0.000675 -0.030083 0.575094 0.000668 12 F -0.000647 -0.000154 -0.000045 -0.001542 0.000668 9.253113 13 C 0.000839 -0.001142 -0.001455 -0.001273 0.001467 -0.023359 14 C -0.000693 -0.000123 0.000349 -0.001711 0.002827 -0.020263 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003293 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000504 18 H 0.000003 0.000057 -0.000001 0.000029 0.001407 -0.003721 19 H 0.000000 0.000172 0.000022 0.000038 0.000434 0.002364 20 H -0.008458 -0.000140 -0.000178 0.000020 0.000007 -0.002598 21 H 0.007512 0.001012 -0.000134 -0.000136 -0.000176 0.000630 13 14 15 16 17 18 1 C -0.029985 0.043046 -0.001444 0.000508 -0.005051 -0.000499 2 Si 0.267964 -0.112713 -0.002844 0.007037 0.000142 -0.031405 3 C -0.077296 -0.003758 -0.000618 0.000728 -0.002001 -0.010929 4 C 0.071101 0.004149 -0.000459 0.000308 -0.000493 0.001029 5 C -0.017175 -0.016828 -0.000468 -0.000077 0.001963 0.001526 6 H -0.000999 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001142 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001273 -0.001711 0.000006 0.000004 0.000001 0.000029 11 H 0.001467 0.002827 0.000005 -0.000015 0.000015 0.001407 12 F -0.023359 -0.020263 0.003293 -0.000235 -0.000504 -0.003721 13 C 5.537630 0.072748 -0.069334 -0.028786 -0.045777 0.413361 14 C 0.072748 5.339557 0.444964 0.396322 0.415611 -0.026723 15 H -0.069334 0.444964 0.548007 -0.031159 -0.031765 -0.005096 16 H -0.028786 0.396322 -0.031159 0.586887 -0.032751 -0.007437 17 H -0.045777 0.415611 -0.031765 -0.032751 0.577155 0.007489 18 H 0.413361 -0.026723 -0.005096 -0.007437 0.007489 0.572244 19 H 0.377935 -0.039677 0.007425 -0.007826 -0.005884 -0.035207 20 H -0.004180 0.001984 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009852 -0.002942 0.000087 -0.000101 0.000601 -0.000046 19 20 21 1 C -0.000899 0.396516 0.373918 2 Si 0.001331 -0.029312 -0.010496 3 C 0.007508 -0.001283 -0.014285 4 C -0.006345 0.014151 0.013318 5 C -0.001767 -0.015709 -0.035323 6 H 0.000031 -0.001313 -0.012373 7 H 0.000000 -0.008458 0.007512 8 H 0.000172 -0.000140 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000176 12 F 0.002364 -0.002598 0.000630 13 C 0.377935 -0.004180 0.009852 14 C -0.039677 0.001984 -0.002942 15 H 0.007425 0.000072 0.000087 16 H -0.007826 0.000009 -0.000101 17 H -0.005884 -0.000203 0.000601 18 H -0.035207 -0.000100 -0.000046 19 H 0.579628 0.000100 -0.000071 20 H 0.000100 0.561059 -0.031818 21 H -0.000071 -0.031818 0.577992 Mulliken charges: 1 1 C -0.718195 2 Si 1.662758 3 C -0.680475 4 C -0.183980 5 C -0.131422 6 H 0.100094 7 H 0.111626 8 H 0.105092 9 H 0.100213 10 H 0.131954 11 H 0.114450 12 F -0.530388 13 C -0.452134 14 C -0.495977 15 H 0.139318 16 H 0.116586 17 H 0.121428 18 H 0.124009 19 H 0.120690 20 H 0.121375 21 H 0.122979 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473841 2 Si 1.662758 3 C -0.434071 4 C 0.021324 5 C 0.080299 12 F -0.530388 13 C -0.207435 14 C -0.118645 APT charges: 1 1 C -0.294175 2 Si 1.581196 3 C -0.291198 4 C 0.115243 5 C 0.120504 6 H -0.059607 7 H -0.039942 8 H -0.044841 9 H -0.054474 10 H -0.019783 11 H -0.002913 12 F -0.695691 13 C -0.276811 14 C 0.091144 15 H -0.007660 16 H -0.046748 17 H -0.015168 18 H -0.026057 19 H -0.013843 20 H -0.008670 21 H -0.010507 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313352 2 Si 1.581196 3 C -0.313893 4 C 0.015928 5 C 0.020955 12 F -0.695691 13 C -0.316711 14 C 0.021568 Electronic spatial extent (au): = 1312.6746 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3879 Y= 0.5046 Z= -1.7668 Tot= 1.8780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2739 YY= -57.9141 ZZ= -60.6575 XY= 0.3455 XZ= -1.9461 YZ= 1.3261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3413 YY= 0.7010 ZZ= -2.0423 XY= 0.3455 XZ= -1.9461 YZ= 1.3261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0899 YYY= -6.4782 ZZZ= 5.0007 XYY= 2.1191 XXY= -3.2751 XXZ= 4.4459 XZZ= -1.2350 YZZ= 2.0581 YYZ= 3.0945 XYZ= 2.4063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.0584 YYYY= -363.4941 ZZZZ= -289.0925 XXXY= -7.4106 XXXZ= 3.9741 YYYX= -6.3997 YYYZ= -8.8708 ZZZX= 2.2606 ZZZY= -3.0817 XXYY= -256.2073 XXZZ= -242.0546 YYZZ= -107.1959 XXYZ= -5.0348 YYXZ= 1.6716 ZZXY= 1.3574 N-N= 4.849392187101D+02 E-N=-2.446227536953D+03 KE= 6.240394380533D+02 Exact polarizability: 108.066 0.780 88.513 -0.632 2.803 80.902 Approx polarizability: 132.843 -0.446 124.778 -0.207 0.459 122.103 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001071 -0.000000221 -0.000001090 2 14 0.000000328 0.000001633 -0.000003059 3 6 0.000000399 0.000000128 -0.000001533 4 6 -0.000000915 -0.000001246 0.000001880 5 6 -0.000001018 -0.000001101 0.000001769 6 1 -0.000000224 -0.000000904 0.000000626 7 1 0.000000142 -0.000000856 -0.000000348 8 1 -0.000000121 0.000000042 -0.000000147 9 1 0.000000138 -0.000000663 -0.000000248 10 1 0.000000522 -0.000000631 -0.000000830 11 1 0.000000463 0.000000202 -0.000000831 12 9 -0.000000412 0.000001698 -0.000001678 13 6 0.000000497 0.000001115 -0.000000341 14 6 0.000001517 -0.000001577 0.000003434 15 1 -0.000000300 -0.000000001 0.000000115 16 1 0.000000353 0.000000751 0.000000544 17 1 0.000000117 -0.000000139 0.000001088 18 1 0.000000156 0.000001098 -0.000000479 19 1 0.000000520 0.000000968 0.000000263 20 1 -0.000000462 -0.000000270 0.000000455 21 1 -0.000000629 -0.000000026 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001004 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9349783939 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000032 -0.000027 -0.000023 Rot= 1.000000 -0.000019 0.000008 0.000008 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034857383 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51603879D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64788 -10.17198 -10.17100 -10.16597 Alpha occ. eigenvalues -- -10.16081 -10.15281 -10.15260 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63590 -1.16479 -0.80774 -0.76043 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62026 -0.57007 -0.51460 Alpha occ. eigenvalues -- -0.47207 -0.46752 -0.44924 -0.44091 -0.43051 Alpha occ. eigenvalues -- -0.41332 -0.40904 -0.39087 -0.37099 -0.36565 Alpha occ. eigenvalues -- -0.35563 -0.35473 -0.34008 -0.33069 -0.28827 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01398 0.01889 0.03326 Alpha virt. eigenvalues -- 0.03657 0.04073 0.05093 0.05547 0.05896 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08214 0.08563 0.08833 Alpha virt. eigenvalues -- 0.09911 0.10346 0.10760 0.11362 0.11570 Alpha virt. eigenvalues -- 0.11924 0.12471 0.12824 0.13473 0.14436 Alpha virt. eigenvalues -- 0.14671 0.15239 0.15688 0.16232 0.16395 Alpha virt. eigenvalues -- 0.17196 0.18167 0.20079 0.20548 0.20807 Alpha virt. eigenvalues -- 0.21159 0.22855 0.22942 0.24351 0.24930 Alpha virt. eigenvalues -- 0.25708 0.26259 0.26760 0.28081 0.29525 Alpha virt. eigenvalues -- 0.30319 0.30515 0.30927 0.32901 0.33452 Alpha virt. eigenvalues -- 0.33969 0.35525 0.36192 0.36944 0.37652 Alpha virt. eigenvalues -- 0.39798 0.41179 0.42061 0.42232 0.43501 Alpha virt. eigenvalues -- 0.44428 0.46191 0.46708 0.47214 0.48906 Alpha virt. eigenvalues -- 0.51201 0.51341 0.52135 0.54719 0.55188 Alpha virt. eigenvalues -- 0.55719 0.57293 0.58143 0.60237 0.60993 Alpha virt. eigenvalues -- 0.62151 0.62998 0.63687 0.63861 0.65073 Alpha virt. eigenvalues -- 0.66340 0.67078 0.67319 0.70553 0.70847 Alpha virt. eigenvalues -- 0.71903 0.72297 0.73412 0.74246 0.75117 Alpha virt. eigenvalues -- 0.75443 0.76411 0.77446 0.80263 0.80923 Alpha virt. eigenvalues -- 0.83214 0.85848 0.86585 0.88223 0.89284 Alpha virt. eigenvalues -- 0.92237 0.94069 0.95531 0.97468 0.98431 Alpha virt. eigenvalues -- 1.04005 1.05335 1.06672 1.08570 1.09051 Alpha virt. eigenvalues -- 1.13122 1.14710 1.15515 1.18234 1.18947 Alpha virt. eigenvalues -- 1.23317 1.23890 1.25449 1.27059 1.28440 Alpha virt. eigenvalues -- 1.29372 1.31075 1.32949 1.35481 1.36869 Alpha virt. eigenvalues -- 1.38139 1.38578 1.39954 1.43560 1.44093 Alpha virt. eigenvalues -- 1.46132 1.47690 1.48681 1.51026 1.52508 Alpha virt. eigenvalues -- 1.57119 1.65109 1.68290 1.69485 1.72968 Alpha virt. eigenvalues -- 1.73784 1.77949 1.80028 1.80542 1.82424 Alpha virt. eigenvalues -- 1.84292 1.86693 1.87275 1.88365 1.89871 Alpha virt. eigenvalues -- 1.91674 1.93569 1.98025 1.99880 2.02075 Alpha virt. eigenvalues -- 2.02906 2.07599 2.09207 2.11997 2.14076 Alpha virt. eigenvalues -- 2.16148 2.18109 2.19682 2.21543 2.22857 Alpha virt. eigenvalues -- 2.23685 2.25755 2.27147 2.28573 2.30690 Alpha virt. eigenvalues -- 2.32581 2.33643 2.35011 2.37579 2.38633 Alpha virt. eigenvalues -- 2.39605 2.42697 2.43705 2.46503 2.47292 Alpha virt. eigenvalues -- 2.51812 2.56413 2.57189 2.60903 2.64475 Alpha virt. eigenvalues -- 2.70411 2.73792 2.75546 2.76776 2.78108 Alpha virt. eigenvalues -- 2.80001 2.80949 2.81536 2.83490 2.84838 Alpha virt. eigenvalues -- 2.87107 2.90120 2.91223 2.98224 3.03602 Alpha virt. eigenvalues -- 3.12029 3.20639 3.21805 3.23709 3.26787 Alpha virt. eigenvalues -- 3.27640 3.28671 3.29448 3.32918 3.35979 Alpha virt. eigenvalues -- 3.40584 3.41883 3.44013 3.44736 3.47414 Alpha virt. eigenvalues -- 3.49568 3.51083 3.52599 3.54722 3.55480 Alpha virt. eigenvalues -- 3.55900 3.58782 3.60679 3.60854 3.63603 Alpha virt. eigenvalues -- 3.65344 3.65860 3.69923 3.72952 3.73957 Alpha virt. eigenvalues -- 3.80087 3.81732 3.85878 3.90923 3.93745 Alpha virt. eigenvalues -- 4.18901 4.19711 4.21147 4.23238 4.23798 Alpha virt. eigenvalues -- 4.27806 4.31090 4.39669 4.41641 4.42209 Alpha virt. eigenvalues -- 4.46360 5.97224 6.40389 6.43805 6.49430 Alpha virt. eigenvalues -- 9.10150 9.10294 9.23268 9.27066 9.46466 Alpha virt. eigenvalues -- 11.54709 11.66551 11.74048 23.85183 23.89535 Alpha virt. eigenvalues -- 23.96525 23.99478 24.01470 24.04325 66.89343 Alpha virt. eigenvalues -- 141.47454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760610 0.238884 0.013952 -0.053295 0.042433 -0.024183 2 Si 0.238884 11.529215 0.298136 -0.063568 -0.042907 0.001741 3 C 0.013952 0.298136 5.729134 0.092911 -0.067040 0.012154 4 C -0.053295 -0.063568 0.092911 5.301208 0.125217 -0.032575 5 C 0.042433 -0.042907 -0.067040 0.125217 5.383054 0.399088 6 H -0.024183 0.001741 0.012154 -0.032575 0.399088 0.608644 7 H -0.081720 0.018627 -0.009790 -0.049611 0.463863 -0.040306 8 H -0.008253 0.014372 -0.070003 0.453269 -0.054476 -0.008765 9 H 0.018757 0.003664 -0.018919 0.396467 -0.042617 -0.000700 10 H -0.015267 -0.006535 0.400824 -0.056372 0.020234 -0.000147 11 H 0.000938 -0.034233 0.383688 -0.018224 0.013614 -0.000186 12 F 0.049162 0.290417 0.017255 -0.008100 -0.025385 -0.000070 13 C -0.029829 0.267853 -0.077256 0.071018 -0.017128 -0.000996 14 C 0.042895 -0.112685 -0.003765 0.004212 -0.016750 -0.000152 15 H -0.001446 -0.002870 -0.000626 -0.000459 -0.000464 0.000001 16 H 0.000495 0.007084 0.000730 0.000306 -0.000077 -0.000000 17 H -0.005003 0.000090 -0.002000 -0.000489 0.001958 0.000007 18 H -0.000521 -0.031425 -0.010927 0.001026 0.001541 0.000008 19 H -0.000889 0.001315 0.007465 -0.006313 -0.001787 0.000031 20 H 0.396563 -0.029352 -0.001279 0.014149 -0.015738 -0.001310 21 H 0.373953 -0.010485 -0.014262 0.013312 -0.035380 -0.012375 7 8 9 10 11 12 1 C -0.081720 -0.008253 0.018757 -0.015267 0.000938 0.049162 2 Si 0.018627 0.014372 0.003664 -0.006535 -0.034233 0.290417 3 C -0.009790 -0.070003 -0.018919 0.400824 0.383688 0.017255 4 C -0.049611 0.453269 0.396467 -0.056372 -0.018224 -0.008100 5 C 0.463863 -0.054476 -0.042617 0.020234 0.013614 -0.025385 6 H -0.040306 -0.008765 -0.000700 -0.000147 -0.000186 -0.000070 7 H 0.588064 0.007967 -0.007836 0.000816 -0.000245 -0.000645 8 H 0.007967 0.604607 -0.040328 0.007615 -0.010789 -0.000153 9 H -0.007836 -0.040328 0.604945 -0.011532 -0.000677 -0.000045 10 H 0.000816 0.007615 -0.011532 0.563048 -0.030080 -0.001538 11 H -0.000245 -0.010789 -0.000677 -0.030080 0.575084 0.000666 12 F -0.000645 -0.000153 -0.000045 -0.001538 0.000666 9.253244 13 C 0.000834 -0.001147 -0.001452 -0.001269 0.001494 -0.023500 14 C -0.000691 -0.000123 0.000348 -0.001718 0.002824 -0.020140 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003301 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000512 18 H 0.000003 0.000058 -0.000001 0.000029 0.001413 -0.003723 19 H 0.000000 0.000171 0.000022 0.000037 0.000431 0.002366 20 H -0.008462 -0.000140 -0.000178 0.000020 0.000007 -0.002594 21 H 0.007512 0.001011 -0.000134 -0.000136 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.029829 0.042895 -0.001446 0.000495 -0.005003 -0.000521 2 Si 0.267853 -0.112685 -0.002870 0.007084 0.000090 -0.031425 3 C -0.077256 -0.003765 -0.000626 0.000730 -0.002000 -0.010927 4 C 0.071018 0.004212 -0.000459 0.000306 -0.000489 0.001026 5 C -0.017128 -0.016750 -0.000464 -0.000077 0.001958 0.001541 6 H -0.000996 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000834 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001147 -0.000123 0.000003 -0.000001 0.000010 0.000058 9 H -0.001452 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001269 -0.001718 0.000006 0.000004 0.000001 0.000029 11 H 0.001494 0.002824 0.000005 -0.000015 0.000015 0.001413 12 F -0.023500 -0.020140 0.003301 -0.000234 -0.000512 -0.003723 13 C 5.537738 0.072736 -0.069307 -0.028788 -0.045793 0.413444 14 C 0.072736 5.339381 0.444957 0.396272 0.415663 -0.026784 15 H -0.069307 0.444957 0.547955 -0.031156 -0.031760 -0.005099 16 H -0.028788 0.396272 -0.031156 0.586917 -0.032753 -0.007436 17 H -0.045793 0.415663 -0.031760 -0.032753 0.577140 0.007488 18 H 0.413444 -0.026784 -0.005099 -0.007436 0.007488 0.572237 19 H 0.377904 -0.039579 0.007423 -0.007827 -0.005884 -0.035222 20 H -0.004180 0.001983 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009801 -0.002904 0.000086 -0.000100 0.000592 -0.000046 19 20 21 1 C -0.000889 0.396563 0.373953 2 Si 0.001315 -0.029352 -0.010485 3 C 0.007465 -0.001279 -0.014262 4 C -0.006313 0.014149 0.013312 5 C -0.001787 -0.015738 -0.035380 6 H 0.000031 -0.001310 -0.012375 7 H 0.000000 -0.008462 0.007512 8 H 0.000171 -0.000140 0.001011 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000431 0.000007 -0.000176 12 F 0.002366 -0.002594 0.000631 13 C 0.377904 -0.004180 0.009801 14 C -0.039579 0.001983 -0.002904 15 H 0.007423 0.000072 0.000086 16 H -0.007827 0.000009 -0.000100 17 H -0.005884 -0.000203 0.000592 18 H -0.035222 -0.000100 -0.000046 19 H 0.579635 0.000100 -0.000066 20 H 0.000100 0.561070 -0.031816 21 H -0.000066 -0.031816 0.577993 Mulliken charges: 1 1 C -0.718235 2 Si 1.662663 3 C -0.680381 4 C -0.184090 5 C -0.131253 6 H 0.100090 7 H 0.111610 8 H 0.105095 9 H 0.100215 10 H 0.131960 11 H 0.114448 12 F -0.530401 13 C -0.452179 14 C -0.495978 15 H 0.139371 16 H 0.116571 17 H 0.121425 18 H 0.124036 19 H 0.120666 20 H 0.121379 21 H 0.122988 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473868 2 Si 1.662663 3 C -0.433973 4 C 0.021221 5 C 0.080448 12 F -0.530401 13 C -0.207477 14 C -0.118612 APT charges: 1 1 C -0.294168 2 Si 1.581199 3 C -0.291208 4 C 0.115245 5 C 0.120509 6 H -0.059604 7 H -0.039948 8 H -0.044837 9 H -0.054476 10 H -0.019785 11 H -0.002914 12 F -0.695696 13 C -0.276814 14 C 0.091179 15 H -0.007634 16 H -0.046760 17 H -0.015180 18 H -0.026080 19 H -0.013838 20 H -0.008677 21 H -0.010513 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313357 2 Si 1.581199 3 C -0.313907 4 C 0.015932 5 C 0.020958 12 F -0.695696 13 C -0.316732 14 C 0.021604 Electronic spatial extent (au): = 1312.7883 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3889 Y= 0.5044 Z= -1.7664 Tot= 1.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2763 YY= -57.9122 ZZ= -60.6564 XY= 0.3459 XZ= -1.9477 YZ= 1.3241 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3386 YY= 0.7028 ZZ= -2.0414 XY= 0.3459 XZ= -1.9477 YZ= 1.3241 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0899 YYY= -6.4628 ZZZ= 5.0009 XYY= 2.1250 XXY= -3.2691 XXZ= 4.4392 XZZ= -1.2360 YZZ= 2.0584 YYZ= 3.0939 XYZ= 2.4058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4842 YYYY= -363.3109 ZZZZ= -289.0640 XXXY= -7.3413 XXXZ= 3.9254 YYYX= -6.3194 YYYZ= -8.9109 ZZZX= 2.2126 ZZZY= -3.1518 XXYY= -256.2346 XXZZ= -242.1160 YYZZ= -107.1507 XXYZ= -5.0566 YYXZ= 1.6554 ZZXY= 1.3721 N-N= 4.849349783939D+02 E-N=-2.446219122527D+03 KE= 6.240394235145D+02 Exact polarizability: 108.073 0.777 88.506 -0.629 2.806 80.904 Approx polarizability: 132.844 -0.446 124.775 -0.207 0.461 122.105 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001868 -0.000000548 -0.000002574 2 14 0.000001485 -0.000002557 -0.000003683 3 6 -0.000000086 0.000000429 -0.000003321 4 6 -0.000001390 0.000000337 0.000003341 5 6 0.000001503 -0.000000070 0.000003278 6 1 -0.000000021 -0.000000723 0.000000867 7 1 0.000000506 -0.000000794 -0.000000167 8 1 -0.000000324 0.000000252 -0.000000054 9 1 0.000000057 -0.000000491 0.000000049 10 1 0.000000498 -0.000000769 -0.000001083 11 1 0.000000337 0.000000462 -0.000001036 12 9 -0.000005918 -0.000001582 -0.000000534 13 6 0.000003032 -0.000002578 0.000002445 14 6 -0.000001483 0.000005290 0.000000699 15 1 -0.000000834 0.000001530 -0.000000348 16 1 0.000000098 0.000001337 0.000000717 17 1 -0.000000339 -0.000000311 -0.000000064 18 1 0.000000587 0.000001450 0.000000603 19 1 0.000000939 -0.000000178 0.000000617 20 1 -0.000000047 -0.000000272 0.000000095 21 1 -0.000000470 -0.000000212 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005918 RMS 0.000001674 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9421593652 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000032 0.000027 0.000023 Rot= 1.000000 0.000019 -0.000008 -0.000008 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034857377 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51729391D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64786 -10.17197 -10.17099 -10.16599 Alpha occ. eigenvalues -- -10.16082 -10.15280 -10.15260 -5.27931 -3.64009 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16476 -0.80773 -0.76044 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62027 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47206 -0.46751 -0.44924 -0.44090 -0.43053 Alpha occ. eigenvalues -- -0.41328 -0.40904 -0.39086 -0.37101 -0.36564 Alpha occ. eigenvalues -- -0.35563 -0.35473 -0.34008 -0.33068 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01396 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03657 0.04071 0.05094 0.05548 0.05892 Alpha virt. eigenvalues -- 0.06267 0.07218 0.08215 0.08564 0.08833 Alpha virt. eigenvalues -- 0.09912 0.10347 0.10762 0.11362 0.11570 Alpha virt. eigenvalues -- 0.11922 0.12466 0.12822 0.13472 0.14440 Alpha virt. eigenvalues -- 0.14673 0.15240 0.15683 0.16231 0.16394 Alpha virt. eigenvalues -- 0.17198 0.18169 0.20081 0.20547 0.20805 Alpha virt. eigenvalues -- 0.21162 0.22856 0.22940 0.24350 0.24932 Alpha virt. eigenvalues -- 0.25709 0.26265 0.26758 0.28081 0.29523 Alpha virt. eigenvalues -- 0.30324 0.30512 0.30929 0.32897 0.33454 Alpha virt. eigenvalues -- 0.33969 0.35528 0.36191 0.36940 0.37664 Alpha virt. eigenvalues -- 0.39795 0.41175 0.42061 0.42237 0.43501 Alpha virt. eigenvalues -- 0.44422 0.46186 0.46711 0.47217 0.48900 Alpha virt. eigenvalues -- 0.51203 0.51350 0.52128 0.54722 0.55190 Alpha virt. eigenvalues -- 0.55732 0.57298 0.58159 0.60243 0.60989 Alpha virt. eigenvalues -- 0.62154 0.62996 0.63679 0.63859 0.65074 Alpha virt. eigenvalues -- 0.66347 0.67074 0.67322 0.70547 0.70848 Alpha virt. eigenvalues -- 0.71897 0.72297 0.73417 0.74240 0.75118 Alpha virt. eigenvalues -- 0.75444 0.76403 0.77444 0.80264 0.80942 Alpha virt. eigenvalues -- 0.83229 0.85838 0.86589 0.88235 0.89261 Alpha virt. eigenvalues -- 0.92246 0.94074 0.95539 0.97462 0.98417 Alpha virt. eigenvalues -- 1.04014 1.05344 1.06662 1.08558 1.09029 Alpha virt. eigenvalues -- 1.13126 1.14728 1.15539 1.18222 1.18952 Alpha virt. eigenvalues -- 1.23319 1.23892 1.25445 1.27063 1.28443 Alpha virt. eigenvalues -- 1.29364 1.31078 1.32945 1.35471 1.36884 Alpha virt. eigenvalues -- 1.38139 1.38571 1.39960 1.43553 1.44072 Alpha virt. eigenvalues -- 1.46135 1.47679 1.48674 1.51044 1.52509 Alpha virt. eigenvalues -- 1.57131 1.65112 1.68294 1.69480 1.72960 Alpha virt. eigenvalues -- 1.73781 1.77955 1.80021 1.80537 1.82432 Alpha virt. eigenvalues -- 1.84290 1.86691 1.87276 1.88378 1.89881 Alpha virt. eigenvalues -- 1.91689 1.93556 1.98023 1.99888 2.02060 Alpha virt. eigenvalues -- 2.02910 2.07607 2.09208 2.12008 2.14088 Alpha virt. eigenvalues -- 2.16149 2.18098 2.19686 2.21555 2.22848 Alpha virt. eigenvalues -- 2.23702 2.25748 2.27148 2.28583 2.30695 Alpha virt. eigenvalues -- 2.32579 2.33646 2.35007 2.37581 2.38635 Alpha virt. eigenvalues -- 2.39601 2.42695 2.43694 2.46512 2.47306 Alpha virt. eigenvalues -- 2.51810 2.56414 2.57203 2.60895 2.64462 Alpha virt. eigenvalues -- 2.70416 2.73797 2.75544 2.76777 2.78106 Alpha virt. eigenvalues -- 2.80023 2.80945 2.81548 2.83474 2.84826 Alpha virt. eigenvalues -- 2.87118 2.90120 2.91197 2.98227 3.03599 Alpha virt. eigenvalues -- 3.12031 3.20651 3.21809 3.23704 3.26773 Alpha virt. eigenvalues -- 3.27631 3.28671 3.29467 3.32910 3.35964 Alpha virt. eigenvalues -- 3.40600 3.41885 3.44026 3.44724 3.47406 Alpha virt. eigenvalues -- 3.49563 3.51074 3.52605 3.54719 3.55479 Alpha virt. eigenvalues -- 3.55930 3.58769 3.60680 3.60852 3.63603 Alpha virt. eigenvalues -- 3.65353 3.65865 3.69916 3.72942 3.73956 Alpha virt. eigenvalues -- 3.80085 3.81732 3.85856 3.90930 3.93746 Alpha virt. eigenvalues -- 4.18903 4.19715 4.21142 4.23237 4.23794 Alpha virt. eigenvalues -- 4.27804 4.31098 4.39673 4.41629 4.42211 Alpha virt. eigenvalues -- 4.46359 5.97231 6.40393 6.43809 6.49440 Alpha virt. eigenvalues -- 9.10153 9.10298 9.23272 9.27071 9.46466 Alpha virt. eigenvalues -- 11.54716 11.66569 11.74032 23.85182 23.89531 Alpha virt. eigenvalues -- 23.96526 23.99480 24.01475 24.04326 66.89345 Alpha virt. eigenvalues -- 141.47467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761637 0.238582 0.014375 -0.054128 0.042060 -0.024210 2 Si 0.238582 11.529346 0.297302 -0.062967 -0.042736 0.001735 3 C 0.014375 0.297302 5.730066 0.092690 -0.066921 0.012162 4 C -0.054128 -0.062967 0.092690 5.300976 0.125474 -0.032654 5 C 0.042060 -0.042736 -0.066921 0.125474 5.383257 0.399210 6 H -0.024210 0.001735 0.012162 -0.032654 0.399210 0.608636 7 H -0.081785 0.018618 -0.009843 -0.049461 0.463873 -0.040311 8 H -0.008220 0.014249 -0.070046 0.453526 -0.054619 -0.008773 9 H 0.018792 0.003671 -0.018843 0.396359 -0.042624 -0.000697 10 H -0.015221 -0.006645 0.400795 -0.056195 0.020185 -0.000147 11 H 0.000972 -0.034194 0.383704 -0.018274 0.013588 -0.000185 12 F 0.049326 0.290517 0.017354 -0.008278 -0.025356 -0.000069 13 C -0.030279 0.268126 -0.077551 0.071027 -0.017126 -0.001000 14 C 0.043166 -0.112805 -0.003697 0.004038 -0.016799 -0.000152 15 H -0.001445 -0.002833 -0.000616 -0.000457 -0.000472 0.000001 16 H 0.000503 0.007045 0.000727 0.000307 -0.000075 -0.000000 17 H -0.005039 0.000136 -0.002003 -0.000490 0.001966 0.000007 18 H -0.000473 -0.031433 -0.010915 0.001041 0.001515 0.000008 19 H -0.000907 0.001363 0.007529 -0.006352 -0.001750 0.000031 20 H 0.396354 -0.029242 -0.001288 0.014154 -0.015588 -0.001327 21 H 0.374045 -0.010510 -0.014325 0.013442 -0.035516 -0.012361 7 8 9 10 11 12 1 C -0.081785 -0.008220 0.018792 -0.015221 0.000972 0.049326 2 Si 0.018618 0.014249 0.003671 -0.006645 -0.034194 0.290517 3 C -0.009843 -0.070046 -0.018843 0.400795 0.383704 0.017354 4 C -0.049461 0.453526 0.396359 -0.056195 -0.018274 -0.008278 5 C 0.463873 -0.054619 -0.042624 0.020185 0.013588 -0.025356 6 H -0.040311 -0.008773 -0.000697 -0.000147 -0.000185 -0.000069 7 H 0.587964 0.007966 -0.007832 0.000812 -0.000246 -0.000657 8 H 0.007966 0.604636 -0.040335 0.007613 -0.010822 -0.000155 9 H -0.007832 -0.040335 0.604954 -0.011548 -0.000661 -0.000045 10 H 0.000812 0.007613 -0.011548 0.563037 -0.030098 -0.001555 11 H -0.000246 -0.010822 -0.000661 -0.030098 0.575157 0.000673 12 F -0.000657 -0.000155 -0.000045 -0.001555 0.000673 9.253161 13 C 0.000845 -0.001109 -0.001455 -0.001249 0.001441 -0.023506 14 C -0.000693 -0.000120 0.000348 -0.001711 0.002823 -0.020233 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003293 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000504 18 H 0.000003 0.000057 -0.000001 0.000029 0.001404 -0.003722 19 H 0.000001 0.000171 0.000022 0.000038 0.000435 0.002367 20 H -0.008439 -0.000139 -0.000178 0.000020 0.000007 -0.002607 21 H 0.007513 0.001013 -0.000134 -0.000136 -0.000177 0.000629 13 14 15 16 17 18 1 C -0.030279 0.043166 -0.001445 0.000503 -0.005039 -0.000473 2 Si 0.268126 -0.112805 -0.002833 0.007045 0.000136 -0.031433 3 C -0.077551 -0.003697 -0.000616 0.000727 -0.002003 -0.010915 4 C 0.071027 0.004038 -0.000457 0.000307 -0.000490 0.001041 5 C -0.017126 -0.016799 -0.000472 -0.000075 0.001966 0.001515 6 H -0.001000 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000845 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001109 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001249 -0.001711 0.000006 0.000004 0.000001 0.000029 11 H 0.001441 0.002823 0.000005 -0.000015 0.000015 0.001404 12 F -0.023506 -0.020233 0.003293 -0.000235 -0.000504 -0.003722 13 C 5.538077 0.072845 -0.069347 -0.028757 -0.045788 0.413368 14 C 0.072845 5.339461 0.444964 0.396285 0.415615 -0.026751 15 H -0.069347 0.444964 0.547990 -0.031155 -0.031762 -0.005091 16 H -0.028757 0.396285 -0.031155 0.586887 -0.032750 -0.007440 17 H -0.045788 0.415615 -0.031762 -0.032750 0.577140 0.007488 18 H 0.413368 -0.026751 -0.005091 -0.007440 0.007488 0.572259 19 H 0.377893 -0.039685 0.007424 -0.007822 -0.005883 -0.035205 20 H -0.004167 0.001960 0.000073 0.000009 -0.000204 -0.000101 21 H 0.009843 -0.002925 0.000087 -0.000100 0.000595 -0.000046 19 20 21 1 C -0.000907 0.396354 0.374045 2 Si 0.001363 -0.029242 -0.010510 3 C 0.007529 -0.001288 -0.014325 4 C -0.006352 0.014154 0.013442 5 C -0.001750 -0.015588 -0.035516 6 H 0.000031 -0.001327 -0.012361 7 H 0.000001 -0.008439 0.007513 8 H 0.000171 -0.000139 0.001013 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000435 0.000007 -0.000177 12 F 0.002367 -0.002607 0.000629 13 C 0.377893 -0.004167 0.009843 14 C -0.039685 0.001960 -0.002925 15 H 0.007424 0.000073 0.000087 16 H -0.007822 0.000009 -0.000100 17 H -0.005883 -0.000204 0.000595 18 H -0.035205 -0.000101 -0.000046 19 H 0.579617 0.000100 -0.000067 20 H 0.000100 0.561043 -0.031814 21 H -0.000067 -0.031814 0.577970 Mulliken charges: 1 1 C -0.718104 2 Si 1.662674 3 C -0.680656 4 C -0.183776 5 C -0.131545 6 H 0.100096 7 H 0.111665 8 H 0.105097 9 H 0.100209 10 H 0.131965 11 H 0.114450 12 F -0.530398 13 C -0.452131 14 C -0.495934 15 H 0.139327 16 H 0.116584 17 H 0.121442 18 H 0.124006 19 H 0.120681 20 H 0.121373 21 H 0.122975 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473756 2 Si 1.662674 3 C -0.434241 4 C 0.021530 5 C 0.080217 12 F -0.530398 13 C -0.207444 14 C -0.118582 APT charges: 1 1 C -0.294178 2 Si 1.581120 3 C -0.291167 4 C 0.115283 5 C 0.120416 6 H -0.059620 7 H -0.039904 8 H -0.044868 9 H -0.054488 10 H -0.019766 11 H -0.002916 12 F -0.695604 13 C -0.276812 14 C 0.091098 15 H -0.007640 16 H -0.046744 17 H -0.015161 18 H -0.026055 19 H -0.013836 20 H -0.008648 21 H -0.010511 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313337 2 Si 1.581120 3 C -0.313849 4 C 0.015928 5 C 0.020892 12 F -0.695604 13 C -0.316703 14 C 0.021553 Electronic spatial extent (au): = 1312.7179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3866 Y= 0.5042 Z= -1.7673 Tot= 1.8781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2718 YY= -57.9131 ZZ= -60.6565 XY= 0.3440 XZ= -1.9438 YZ= 1.3248 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3420 YY= 0.7007 ZZ= -2.0427 XY= 0.3440 XZ= -1.9438 YZ= 1.3248 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0880 YYY= -6.4722 ZZZ= 4.9848 XYY= 2.1157 XXY= -3.2719 XXZ= 4.4454 XZZ= -1.2331 YZZ= 2.0571 YYZ= 3.0971 XYZ= 2.4049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3705 YYYY= -363.4678 ZZZZ= -288.8903 XXXY= -7.4541 XXXZ= 4.0063 YYYX= -6.4296 YYYZ= -8.9231 ZZZX= 2.3262 ZZZY= -3.1368 XXYY= -256.2469 XXZZ= -242.0785 YYZZ= -107.1608 XXYZ= -5.0578 YYXZ= 1.6856 ZZXY= 1.3442 N-N= 4.849421593652D+02 E-N=-2.446233746666D+03 KE= 6.240394362265D+02 Exact polarizability: 108.078 0.781 88.514 -0.637 2.806 80.895 Approx polarizability: 132.851 -0.446 124.779 -0.212 0.461 122.099 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002499 -0.000000320 0.000002964 2 14 -0.000000801 0.000001860 0.000003399 3 6 0.000000180 -0.000000288 0.000001439 4 6 0.000002237 -0.000000942 -0.000002991 5 6 -0.000002505 -0.000000457 -0.000003056 6 1 -0.000000122 -0.000000822 -0.000000125 7 1 -0.000000516 -0.000000790 -0.000000864 8 1 0.000000703 -0.000000017 -0.000000398 9 1 0.000000314 -0.000000571 -0.000001142 10 1 0.000000134 -0.000000290 -0.000000393 11 1 0.000000541 -0.000000040 -0.000000080 12 9 0.000005776 0.000000823 -0.000000058 13 6 -0.000003189 0.000002702 -0.000002510 14 6 0.000001235 -0.000003054 0.000001260 15 1 -0.000000215 -0.000000526 -0.000000711 16 1 -0.000000023 0.000000888 0.000000201 17 1 0.000000471 -0.000000837 0.000001350 18 1 -0.000000477 0.000001652 -0.000001048 19 1 0.000000102 0.000001467 0.000000610 20 1 -0.000000952 -0.000000619 0.000001010 21 1 -0.000000393 0.000000183 0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005776 RMS 0.000001563 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9256511662 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000035 -0.000063 -0.000059 Rot= 1.000000 -0.000013 -0.000009 0.000000 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034857331 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51659276D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64787 -10.17197 -10.17100 -10.16598 Alpha occ. eigenvalues -- -10.16082 -10.15281 -10.15259 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63590 -1.16478 -0.80774 -0.76044 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62027 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47206 -0.46751 -0.44924 -0.44088 -0.43053 Alpha occ. eigenvalues -- -0.41329 -0.40906 -0.39089 -0.37100 -0.36564 Alpha occ. eigenvalues -- -0.35563 -0.35472 -0.34008 -0.33069 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01890 0.03325 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05094 0.05548 0.05893 Alpha virt. eigenvalues -- 0.06264 0.07218 0.08214 0.08565 0.08832 Alpha virt. eigenvalues -- 0.09910 0.10346 0.10762 0.11365 0.11569 Alpha virt. eigenvalues -- 0.11923 0.12467 0.12821 0.13472 0.14439 Alpha virt. eigenvalues -- 0.14674 0.15240 0.15684 0.16231 0.16393 Alpha virt. eigenvalues -- 0.17201 0.18165 0.20079 0.20544 0.20806 Alpha virt. eigenvalues -- 0.21160 0.22855 0.22939 0.24350 0.24933 Alpha virt. eigenvalues -- 0.25705 0.26264 0.26759 0.28080 0.29525 Alpha virt. eigenvalues -- 0.30320 0.30514 0.30934 0.32897 0.33457 Alpha virt. eigenvalues -- 0.33966 0.35528 0.36188 0.36942 0.37662 Alpha virt. eigenvalues -- 0.39798 0.41178 0.42058 0.42234 0.43501 Alpha virt. eigenvalues -- 0.44426 0.46185 0.46715 0.47213 0.48907 Alpha virt. eigenvalues -- 0.51196 0.51355 0.52134 0.54720 0.55186 Alpha virt. eigenvalues -- 0.55726 0.57292 0.58153 0.60242 0.60987 Alpha virt. eigenvalues -- 0.62148 0.62994 0.63678 0.63860 0.65073 Alpha virt. eigenvalues -- 0.66341 0.67075 0.67319 0.70550 0.70848 Alpha virt. eigenvalues -- 0.71898 0.72300 0.73412 0.74240 0.75120 Alpha virt. eigenvalues -- 0.75440 0.76408 0.77456 0.80262 0.80929 Alpha virt. eigenvalues -- 0.83221 0.85839 0.86587 0.88230 0.89268 Alpha virt. eigenvalues -- 0.92236 0.94062 0.95532 0.97451 0.98427 Alpha virt. eigenvalues -- 1.04016 1.05347 1.06665 1.08569 1.09044 Alpha virt. eigenvalues -- 1.13118 1.14711 1.15538 1.18228 1.18949 Alpha virt. eigenvalues -- 1.23323 1.23891 1.25451 1.27057 1.28440 Alpha virt. eigenvalues -- 1.29367 1.31080 1.32952 1.35473 1.36881 Alpha virt. eigenvalues -- 1.38136 1.38577 1.39958 1.43558 1.44084 Alpha virt. eigenvalues -- 1.46134 1.47681 1.48670 1.51039 1.52506 Alpha virt. eigenvalues -- 1.57127 1.65105 1.68294 1.69482 1.72962 Alpha virt. eigenvalues -- 1.73773 1.77959 1.80013 1.80534 1.82430 Alpha virt. eigenvalues -- 1.84295 1.86689 1.87270 1.88368 1.89873 Alpha virt. eigenvalues -- 1.91687 1.93555 1.98026 1.99879 2.02063 Alpha virt. eigenvalues -- 2.02911 2.07595 2.09208 2.12002 2.14083 Alpha virt. eigenvalues -- 2.16145 2.18102 2.19675 2.21553 2.22851 Alpha virt. eigenvalues -- 2.23691 2.25752 2.27144 2.28576 2.30691 Alpha virt. eigenvalues -- 2.32582 2.33620 2.35011 2.37574 2.38631 Alpha virt. eigenvalues -- 2.39605 2.42693 2.43697 2.46500 2.47302 Alpha virt. eigenvalues -- 2.51815 2.56415 2.57200 2.60892 2.64470 Alpha virt. eigenvalues -- 2.70408 2.73798 2.75542 2.76775 2.78110 Alpha virt. eigenvalues -- 2.80009 2.80943 2.81542 2.83477 2.84835 Alpha virt. eigenvalues -- 2.87111 2.90117 2.91211 2.98227 3.03599 Alpha virt. eigenvalues -- 3.12043 3.20645 3.21807 3.23708 3.26781 Alpha virt. eigenvalues -- 3.27633 3.28656 3.29457 3.32915 3.35966 Alpha virt. eigenvalues -- 3.40594 3.41886 3.44013 3.44726 3.47408 Alpha virt. eigenvalues -- 3.49566 3.51074 3.52601 3.54714 3.55489 Alpha virt. eigenvalues -- 3.55920 3.58773 3.60679 3.60852 3.63612 Alpha virt. eigenvalues -- 3.65355 3.65866 3.69924 3.72959 3.73957 Alpha virt. eigenvalues -- 3.80087 3.81732 3.85874 3.90921 3.93746 Alpha virt. eigenvalues -- 4.18903 4.19715 4.21143 4.23240 4.23793 Alpha virt. eigenvalues -- 4.27805 4.31094 4.39675 4.41640 4.42213 Alpha virt. eigenvalues -- 4.46355 5.97226 6.40390 6.43805 6.49434 Alpha virt. eigenvalues -- 9.10149 9.10297 9.23271 9.27067 9.46467 Alpha virt. eigenvalues -- 11.54708 11.66568 11.74028 23.85181 23.89533 Alpha virt. eigenvalues -- 23.96526 23.99476 24.01470 24.04329 66.89342 Alpha virt. eigenvalues -- 141.47458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760837 0.238760 0.014557 -0.053836 0.042285 -0.024213 2 Si 0.238760 11.529204 0.297587 -0.063105 -0.042857 0.001744 3 C 0.014557 0.297587 5.729626 0.092767 -0.067081 0.012162 4 C -0.053836 -0.063105 0.092767 5.300947 0.125484 -0.032610 5 C 0.042285 -0.042857 -0.067081 0.125484 5.383066 0.399156 6 H -0.024213 0.001744 0.012162 -0.032610 0.399156 0.608634 7 H -0.081743 0.018633 -0.009842 -0.049509 0.463852 -0.040307 8 H -0.008240 0.014298 -0.070036 0.453445 -0.054574 -0.008766 9 H 0.018777 0.003656 -0.018875 0.396419 -0.042623 -0.000700 10 H -0.015234 -0.006578 0.400757 -0.056183 0.020156 -0.000147 11 H 0.000944 -0.034181 0.383688 -0.018295 0.013619 -0.000186 12 F 0.049193 0.290509 0.017447 -0.008245 -0.025400 -0.000070 13 C -0.030081 0.268335 -0.077505 0.071014 -0.017133 -0.000998 14 C 0.042986 -0.112907 -0.003789 0.004123 -0.016774 -0.000153 15 H -0.001444 -0.002843 -0.000621 -0.000457 -0.000468 0.000001 16 H 0.000498 0.007044 0.000730 0.000307 -0.000075 -0.000000 17 H -0.005014 0.000126 -0.002001 -0.000490 0.001952 0.000007 18 H -0.000503 -0.031460 -0.010957 0.001044 0.001530 0.000008 19 H -0.000882 0.001353 0.007527 -0.006358 -0.001773 0.000031 20 H 0.396457 -0.029291 -0.001294 0.014151 -0.015656 -0.001321 21 H 0.374032 -0.010511 -0.014317 0.013418 -0.035510 -0.012362 7 8 9 10 11 12 1 C -0.081743 -0.008240 0.018777 -0.015234 0.000944 0.049193 2 Si 0.018633 0.014298 0.003656 -0.006578 -0.034181 0.290509 3 C -0.009842 -0.070036 -0.018875 0.400757 0.383688 0.017447 4 C -0.049509 0.453445 0.396419 -0.056183 -0.018295 -0.008245 5 C 0.463852 -0.054574 -0.042623 0.020156 0.013619 -0.025400 6 H -0.040307 -0.008766 -0.000700 -0.000147 -0.000186 -0.000070 7 H 0.587984 0.007966 -0.007830 0.000813 -0.000246 -0.000653 8 H 0.007966 0.604626 -0.040334 0.007613 -0.010809 -0.000155 9 H -0.007830 -0.040334 0.604951 -0.011544 -0.000666 -0.000045 10 H 0.000813 0.007613 -0.011544 0.563058 -0.030092 -0.001552 11 H -0.000246 -0.010809 -0.000666 -0.030092 0.575170 0.000667 12 F -0.000653 -0.000155 -0.000045 -0.001552 0.000667 9.253137 13 C 0.000843 -0.001119 -0.001453 -0.001256 0.001446 -0.023454 14 C -0.000691 -0.000121 0.000348 -0.001715 0.002840 -0.020214 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000504 18 H 0.000003 0.000057 -0.000001 0.000029 0.001412 -0.003729 19 H 0.000001 0.000171 0.000022 0.000038 0.000434 0.002366 20 H -0.008443 -0.000139 -0.000178 0.000020 0.000007 -0.002600 21 H 0.007512 0.001011 -0.000134 -0.000136 -0.000177 0.000634 13 14 15 16 17 18 1 C -0.030081 0.042986 -0.001444 0.000498 -0.005014 -0.000503 2 Si 0.268335 -0.112907 -0.002843 0.007044 0.000126 -0.031460 3 C -0.077505 -0.003789 -0.000621 0.000730 -0.002001 -0.010957 4 C 0.071014 0.004123 -0.000457 0.000307 -0.000490 0.001044 5 C -0.017133 -0.016774 -0.000468 -0.000075 0.001952 0.001530 6 H -0.000998 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000843 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001119 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001256 -0.001715 0.000006 0.000004 0.000001 0.000029 11 H 0.001446 0.002840 0.000005 -0.000015 0.000015 0.001412 12 F -0.023454 -0.020214 0.003298 -0.000235 -0.000504 -0.003729 13 C 5.537591 0.072788 -0.069364 -0.028728 -0.045832 0.413405 14 C 0.072788 5.339670 0.444971 0.396268 0.415674 -0.026731 15 H -0.069364 0.444971 0.548038 -0.031160 -0.031768 -0.005094 16 H -0.028728 0.396268 -0.031160 0.586899 -0.032753 -0.007446 17 H -0.045832 0.415674 -0.031768 -0.032753 0.577162 0.007491 18 H 0.413405 -0.026731 -0.005094 -0.007446 0.007491 0.572259 19 H 0.377793 -0.039594 0.007427 -0.007825 -0.005890 -0.035213 20 H -0.004170 0.001964 0.000072 0.000009 -0.000202 -0.000100 21 H 0.009838 -0.002907 0.000086 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000882 0.396457 0.374032 2 Si 0.001353 -0.029291 -0.010511 3 C 0.007527 -0.001294 -0.014317 4 C -0.006358 0.014151 0.013418 5 C -0.001773 -0.015656 -0.035510 6 H 0.000031 -0.001321 -0.012362 7 H 0.000001 -0.008443 0.007512 8 H 0.000171 -0.000139 0.001011 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000177 12 F 0.002366 -0.002600 0.000634 13 C 0.377793 -0.004170 0.009838 14 C -0.039594 0.001964 -0.002907 15 H 0.007427 0.000072 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005890 -0.000202 0.000593 18 H -0.035213 -0.000100 -0.000046 19 H 0.579652 0.000100 -0.000068 20 H 0.000100 0.561052 -0.031810 21 H -0.000068 -0.031810 0.577972 Mulliken charges: 1 1 C -0.718135 2 Si 1.662484 3 C -0.680533 4 C -0.184033 5 C -0.131176 6 H 0.100089 7 H 0.111647 8 H 0.105093 9 H 0.100209 10 H 0.131940 11 H 0.114419 12 F -0.530395 13 C -0.451961 14 C -0.496036 15 H 0.139305 16 H 0.116583 17 H 0.121416 18 H 0.124042 19 H 0.120688 20 H 0.121372 21 H 0.122981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473782 2 Si 1.662484 3 C -0.434174 4 C 0.021270 5 C 0.080560 12 F -0.530395 13 C -0.207231 14 C -0.118733 APT charges: 1 1 C -0.294132 2 Si 1.581186 3 C -0.291229 4 C 0.115278 5 C 0.120412 6 H -0.059612 7 H -0.039908 8 H -0.044856 9 H -0.054487 10 H -0.019765 11 H -0.002937 12 F -0.695653 13 C -0.276802 14 C 0.091262 15 H -0.007679 16 H -0.046761 17 H -0.015192 18 H -0.026095 19 H -0.013861 20 H -0.008674 21 H -0.010497 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313302 2 Si 1.581186 3 C -0.313930 4 C 0.015935 5 C 0.020892 12 F -0.695653 13 C -0.316758 14 C 0.021630 Electronic spatial extent (au): = 1312.8931 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3869 Y= 0.5046 Z= -1.7672 Tot= 1.8781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2729 YY= -57.9122 ZZ= -60.6584 XY= 0.3435 XZ= -1.9451 YZ= 1.3239 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3416 YY= 0.7023 ZZ= -2.0439 XY= 0.3435 XZ= -1.9451 YZ= 1.3239 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0791 YYY= -6.4558 ZZZ= 4.9966 XYY= 2.1176 XXY= -3.2699 XXZ= 4.4471 XZZ= -1.2330 YZZ= 2.0618 YYZ= 3.1010 XYZ= 2.4058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6038 YYYY= -363.2845 ZZZZ= -289.1258 XXXY= -7.3642 XXXZ= 4.0629 YYYX= -6.3295 YYYZ= -8.9750 ZZZX= 2.3546 ZZZY= -3.1806 XXYY= -256.2442 XXZZ= -242.1461 YYZZ= -107.1645 XXYZ= -5.0669 YYXZ= 1.6992 ZZXY= 1.3674 N-N= 4.849256511662D+02 E-N=-2.446200456148D+03 KE= 6.240393786403D+02 Exact polarizability: 108.076 0.773 88.507 -0.637 2.812 80.906 Approx polarizability: 132.846 -0.452 124.775 -0.211 0.466 122.107 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005049 -0.000001595 -0.000006362 2 14 -0.000000110 -0.000010432 -0.000006899 3 6 -0.000005924 -0.000002156 0.000007884 4 6 -0.000002093 -0.000000291 0.000003771 5 6 0.000002796 0.000005821 -0.000004881 6 1 0.000000551 -0.000000236 -0.000000618 7 1 0.000000085 0.000000497 -0.000000744 8 1 -0.000000068 -0.000000532 -0.000000264 9 1 -0.000000259 -0.000000169 0.000000131 10 1 -0.000000096 0.000000127 0.000000535 11 1 -0.000000641 -0.000000615 0.000000701 12 9 0.000010968 -0.000006385 -0.000007771 13 6 -0.000000485 0.000003726 -0.000002804 14 6 -0.000008421 0.000006734 0.000013220 15 1 -0.000001136 0.000000043 0.000001051 16 1 -0.000000542 0.000002658 0.000001893 17 1 -0.000001522 0.000000281 0.000002595 18 1 0.000000771 0.000001401 -0.000001077 19 1 0.000000496 0.000001726 -0.000000057 20 1 0.000000251 -0.000000189 -0.000000038 21 1 0.000000331 -0.000000415 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013220 RMS 0.000003942 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9515501154 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000035 0.000063 0.000059 Rot= 1.000000 0.000013 0.000009 -0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034857326 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51677752D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64787 -10.17198 -10.17099 -10.16598 Alpha occ. eigenvalues -- -10.16080 -10.15279 -10.15262 -5.27931 -3.64009 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16477 -0.80774 -0.76043 Alpha occ. eigenvalues -- -0.71204 -0.65210 -0.62026 -0.57007 -0.51460 Alpha occ. eigenvalues -- -0.47206 -0.46752 -0.44924 -0.44092 -0.43052 Alpha occ. eigenvalues -- -0.41331 -0.40902 -0.39084 -0.37101 -0.36565 Alpha occ. eigenvalues -- -0.35563 -0.35473 -0.34009 -0.33068 -0.28827 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01396 0.01890 0.03326 Alpha virt. eigenvalues -- 0.03656 0.04072 0.05094 0.05547 0.05896 Alpha virt. eigenvalues -- 0.06268 0.07217 0.08216 0.08562 0.08834 Alpha virt. eigenvalues -- 0.09913 0.10347 0.10761 0.11360 0.11570 Alpha virt. eigenvalues -- 0.11924 0.12470 0.12825 0.13473 0.14436 Alpha virt. eigenvalues -- 0.14670 0.15240 0.15687 0.16232 0.16396 Alpha virt. eigenvalues -- 0.17194 0.18170 0.20082 0.20550 0.20806 Alpha virt. eigenvalues -- 0.21161 0.22856 0.22944 0.24351 0.24929 Alpha virt. eigenvalues -- 0.25711 0.26260 0.26760 0.28082 0.29523 Alpha virt. eigenvalues -- 0.30324 0.30513 0.30923 0.32900 0.33450 Alpha virt. eigenvalues -- 0.33972 0.35525 0.36195 0.36942 0.37654 Alpha virt. eigenvalues -- 0.39796 0.41176 0.42064 0.42235 0.43501 Alpha virt. eigenvalues -- 0.44424 0.46191 0.46705 0.47217 0.48900 Alpha virt. eigenvalues -- 0.51209 0.51336 0.52129 0.54722 0.55192 Alpha virt. eigenvalues -- 0.55724 0.57299 0.58148 0.60237 0.60995 Alpha virt. eigenvalues -- 0.62158 0.63001 0.63687 0.63860 0.65073 Alpha virt. eigenvalues -- 0.66347 0.67078 0.67322 0.70550 0.70847 Alpha virt. eigenvalues -- 0.71903 0.72295 0.73417 0.74245 0.75115 Alpha virt. eigenvalues -- 0.75446 0.76406 0.77434 0.80265 0.80936 Alpha virt. eigenvalues -- 0.83222 0.85846 0.86587 0.88228 0.89278 Alpha virt. eigenvalues -- 0.92247 0.94081 0.95537 0.97480 0.98420 Alpha virt. eigenvalues -- 1.04003 1.05332 1.06669 1.08559 1.09037 Alpha virt. eigenvalues -- 1.13130 1.14727 1.15516 1.18228 1.18951 Alpha virt. eigenvalues -- 1.23314 1.23891 1.25443 1.27065 1.28443 Alpha virt. eigenvalues -- 1.29369 1.31074 1.32942 1.35479 1.36871 Alpha virt. eigenvalues -- 1.38142 1.38573 1.39956 1.43555 1.44081 Alpha virt. eigenvalues -- 1.46133 1.47688 1.48685 1.51031 1.52511 Alpha virt. eigenvalues -- 1.57123 1.65116 1.68290 1.69483 1.72966 Alpha virt. eigenvalues -- 1.73791 1.77945 1.80036 1.80545 1.82426 Alpha virt. eigenvalues -- 1.84287 1.86694 1.87281 1.88374 1.89879 Alpha virt. eigenvalues -- 1.91676 1.93570 1.98022 1.99889 2.02072 Alpha virt. eigenvalues -- 2.02905 2.07611 2.09207 2.12002 2.14081 Alpha virt. eigenvalues -- 2.16152 2.18105 2.19692 2.21545 2.22855 Alpha virt. eigenvalues -- 2.23695 2.25752 2.27150 2.28581 2.30694 Alpha virt. eigenvalues -- 2.32578 2.33668 2.35007 2.37586 2.38637 Alpha virt. eigenvalues -- 2.39602 2.42698 2.43703 2.46514 2.47296 Alpha virt. eigenvalues -- 2.51807 2.56412 2.57192 2.60906 2.64467 Alpha virt. eigenvalues -- 2.70419 2.73791 2.75549 2.76778 2.78104 Alpha virt. eigenvalues -- 2.80015 2.80951 2.81542 2.83486 2.84829 Alpha virt. eigenvalues -- 2.87114 2.90124 2.91209 2.98224 3.03601 Alpha virt. eigenvalues -- 3.12017 3.20645 3.21807 3.23705 3.26778 Alpha virt. eigenvalues -- 3.27638 3.28685 3.29459 3.32912 3.35977 Alpha virt. eigenvalues -- 3.40590 3.41882 3.44025 3.44735 3.47412 Alpha virt. eigenvalues -- 3.49565 3.51083 3.52603 3.54726 3.55470 Alpha virt. eigenvalues -- 3.55910 3.58778 3.60680 3.60854 3.63595 Alpha virt. eigenvalues -- 3.65342 3.65859 3.69915 3.72936 3.73956 Alpha virt. eigenvalues -- 3.80084 3.81732 3.85859 3.90933 3.93746 Alpha virt. eigenvalues -- 4.18901 4.19711 4.21146 4.23236 4.23800 Alpha virt. eigenvalues -- 4.27806 4.31094 4.39667 4.41630 4.42207 Alpha virt. eigenvalues -- 4.46365 5.97230 6.40391 6.43808 6.49436 Alpha virt. eigenvalues -- 9.10154 9.10296 9.23269 9.27071 9.46466 Alpha virt. eigenvalues -- 11.54717 11.66552 11.74052 23.85184 23.89532 Alpha virt. eigenvalues -- 23.96525 23.99482 24.01475 24.04322 66.89346 Alpha virt. eigenvalues -- 141.47463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761413 0.238706 0.013771 -0.053588 0.042206 -0.024181 2 Si 0.238706 11.529357 0.297850 -0.063429 -0.042786 0.001732 3 C 0.013771 0.297850 5.729580 0.092831 -0.066880 0.012154 4 C -0.053588 -0.063429 0.092831 5.301236 0.125207 -0.032619 5 C 0.042206 -0.042786 -0.066880 0.125207 5.383245 0.399142 6 H -0.024181 0.001732 0.012154 -0.032619 0.399142 0.608646 7 H -0.081762 0.018612 -0.009791 -0.049564 0.463885 -0.040310 8 H -0.008232 0.014322 -0.070014 0.453350 -0.054520 -0.008772 9 H 0.018772 0.003679 -0.018887 0.396408 -0.042619 -0.000697 10 H -0.015254 -0.006602 0.400862 -0.056385 0.020263 -0.000147 11 H 0.000966 -0.034246 0.383703 -0.018203 0.013582 -0.000185 12 F 0.049295 0.290425 0.017162 -0.008132 -0.025342 -0.000070 13 C -0.030028 0.267644 -0.077304 0.071032 -0.017121 -0.000997 14 C 0.043075 -0.112584 -0.003673 0.004126 -0.016776 -0.000151 15 H -0.001448 -0.002860 -0.000621 -0.000459 -0.000467 0.000001 16 H 0.000501 0.007085 0.000728 0.000307 -0.000077 -0.000000 17 H -0.005029 0.000101 -0.002002 -0.000489 0.001972 0.000007 18 H -0.000491 -0.031398 -0.010885 0.001023 0.001526 0.000008 19 H -0.000914 0.001326 0.007466 -0.006308 -0.001764 0.000031 20 H 0.396460 -0.029302 -0.001273 0.014151 -0.015670 -0.001316 21 H 0.373966 -0.010485 -0.014270 0.013337 -0.035386 -0.012374 7 8 9 10 11 12 1 C -0.081762 -0.008232 0.018772 -0.015254 0.000966 0.049295 2 Si 0.018612 0.014322 0.003679 -0.006602 -0.034246 0.290425 3 C -0.009791 -0.070014 -0.018887 0.400862 0.383703 0.017162 4 C -0.049564 0.453350 0.396408 -0.056385 -0.018203 -0.008132 5 C 0.463885 -0.054520 -0.042619 0.020263 0.013582 -0.025342 6 H -0.040310 -0.008772 -0.000697 -0.000147 -0.000185 -0.000070 7 H 0.588044 0.007967 -0.007838 0.000814 -0.000246 -0.000650 8 H 0.007967 0.604617 -0.040329 0.007615 -0.010802 -0.000154 9 H -0.007838 -0.040329 0.604948 -0.011536 -0.000672 -0.000045 10 H 0.000814 0.007615 -0.011536 0.563027 -0.030086 -0.001541 11 H -0.000246 -0.010802 -0.000672 -0.030086 0.575071 0.000672 12 F -0.000650 -0.000154 -0.000045 -0.001541 0.000672 9.253268 13 C 0.000836 -0.001136 -0.001453 -0.001263 0.001489 -0.023551 14 C -0.000694 -0.000122 0.000348 -0.001714 0.002806 -0.020159 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000512 18 H 0.000003 0.000057 -0.000001 0.000029 0.001405 -0.003716 19 H 0.000000 0.000170 0.000022 0.000037 0.000432 0.002367 20 H -0.008458 -0.000140 -0.000178 0.000020 0.000007 -0.002600 21 H 0.007513 0.001013 -0.000134 -0.000136 -0.000176 0.000627 13 14 15 16 17 18 1 C -0.030028 0.043075 -0.001448 0.000501 -0.005029 -0.000491 2 Si 0.267644 -0.112584 -0.002860 0.007085 0.000101 -0.031398 3 C -0.077304 -0.003673 -0.000621 0.000728 -0.002002 -0.010885 4 C 0.071032 0.004126 -0.000459 0.000307 -0.000489 0.001023 5 C -0.017121 -0.016776 -0.000467 -0.000077 0.001972 0.001526 6 H -0.000997 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001136 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001263 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001489 0.002806 0.000005 -0.000015 0.000015 0.001405 12 F -0.023551 -0.020159 0.003296 -0.000234 -0.000512 -0.003716 13 C 5.538222 0.072793 -0.069290 -0.028816 -0.045748 0.413407 14 C 0.072793 5.339175 0.444950 0.396289 0.415604 -0.026804 15 H -0.069290 0.444950 0.547907 -0.031150 -0.031754 -0.005096 16 H -0.028816 0.396289 -0.031150 0.586905 -0.032750 -0.007430 17 H -0.045748 0.415604 -0.031754 -0.032750 0.577118 0.007486 18 H 0.413407 -0.026804 -0.005096 -0.007430 0.007486 0.572238 19 H 0.378005 -0.039671 0.007421 -0.007824 -0.005877 -0.035214 20 H -0.004177 0.001979 0.000073 0.000009 -0.000204 -0.000100 21 H 0.009806 -0.002922 0.000087 -0.000101 0.000594 -0.000046 19 20 21 1 C -0.000914 0.396460 0.373966 2 Si 0.001326 -0.029302 -0.010485 3 C 0.007466 -0.001273 -0.014270 4 C -0.006308 0.014151 0.013337 5 C -0.001764 -0.015670 -0.035386 6 H 0.000031 -0.001316 -0.012374 7 H 0.000000 -0.008458 0.007513 8 H 0.000170 -0.000140 0.001013 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000432 0.000007 -0.000176 12 F 0.002367 -0.002600 0.000627 13 C 0.378005 -0.004177 0.009806 14 C -0.039671 0.001979 -0.002922 15 H 0.007421 0.000073 0.000087 16 H -0.007824 0.000009 -0.000101 17 H -0.005877 -0.000204 0.000594 18 H -0.035214 -0.000100 -0.000046 19 H 0.579601 0.000100 -0.000066 20 H 0.000100 0.561061 -0.031821 21 H -0.000066 -0.031821 0.577992 Mulliken charges: 1 1 C -0.718205 2 Si 1.662853 3 C -0.680505 4 C -0.183833 5 C -0.131620 6 H 0.100098 7 H 0.111628 8 H 0.105099 9 H 0.100214 10 H 0.131985 11 H 0.114479 12 F -0.530404 13 C -0.452348 14 C -0.495876 15 H 0.139393 16 H 0.116571 17 H 0.121450 18 H 0.124000 19 H 0.120660 20 H 0.121380 21 H 0.122982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473844 2 Si 1.662853 3 C -0.434041 4 C 0.021481 5 C 0.080106 12 F -0.530404 13 C -0.207688 14 C -0.118462 APT charges: 1 1 C -0.294215 2 Si 1.581132 3 C -0.291145 4 C 0.115251 5 C 0.120514 6 H -0.059612 7 H -0.039944 8 H -0.044849 9 H -0.054477 10 H -0.019787 11 H -0.002894 12 F -0.695647 13 C -0.276824 14 C 0.091015 15 H -0.007595 16 H -0.046743 17 H -0.015149 18 H -0.026039 19 H -0.013813 20 H -0.008650 21 H -0.010527 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313392 2 Si 1.581132 3 C -0.313826 4 C 0.015924 5 C 0.020958 12 F -0.695647 13 C -0.316677 14 C 0.021527 Electronic spatial extent (au): = 1312.6130 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3886 Y= 0.5041 Z= -1.7666 Tot= 1.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2752 YY= -57.9130 ZZ= -60.6544 XY= 0.3464 XZ= -1.9464 YZ= 1.3251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3390 YY= 0.7012 ZZ= -2.0402 XY= 0.3464 XZ= -1.9464 YZ= 1.3251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0989 YYY= -6.4791 ZZZ= 4.9891 XYY= 2.1231 XXY= -3.2711 XXZ= 4.4375 XZZ= -1.2361 YZZ= 2.0537 YYZ= 3.0899 XYZ= 2.4049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2511 YYYY= -363.4940 ZZZZ= -288.8285 XXXY= -7.4311 XXXZ= 3.8688 YYYX= -6.4195 YYYZ= -8.8590 ZZZX= 2.1843 ZZZY= -3.1080 XXYY= -256.2372 XXZZ= -242.0483 YYZZ= -107.1469 XXYZ= -5.0475 YYXZ= 1.6418 ZZXY= 1.3489 N-N= 4.849515501154D+02 E-N=-2.446252549131D+03 KE= 6.240394946362D+02 Exact polarizability: 108.075 0.785 88.513 -0.629 2.800 80.894 Approx polarizability: 132.849 -0.439 124.779 -0.207 0.456 122.097 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005659 0.000000366 0.000006724 2 14 0.000000651 0.000009836 0.000006531 3 6 0.000006287 0.000002156 -0.000009623 4 6 0.000002836 -0.000000034 -0.000003415 5 6 -0.000004022 -0.000006545 0.000005053 6 1 -0.000000766 -0.000001443 0.000001320 7 1 -0.000000089 -0.000002056 -0.000000215 8 1 0.000000423 0.000000804 -0.000000387 9 1 0.000000382 -0.000000873 -0.000001261 10 1 0.000000869 -0.000001093 -0.000002089 11 1 0.000001492 0.000001167 -0.000001669 12 9 -0.000011070 0.000005527 0.000007305 13 6 0.000000262 -0.000002795 0.000003129 14 6 0.000008599 -0.000005069 -0.000012190 15 1 0.000000815 0.000000700 -0.000000850 16 1 0.000000210 -0.000000658 -0.000000690 17 1 0.000001139 -0.000000306 -0.000001380 18 1 -0.000000162 0.000000533 0.000000674 19 1 0.000000004 -0.000000273 0.000000258 20 1 -0.000001104 -0.000000478 0.000001521 21 1 -0.000001096 0.000000533 0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012190 RMS 0.000003922 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9357210706 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000033 0.000031 -0.000070 Rot= 1.000000 -0.000019 -0.000019 -0.000006 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034857229 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51672641D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64789 -10.17196 -10.17099 -10.16600 Alpha occ. eigenvalues -- -10.16083 -10.15279 -10.15259 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16479 -0.80773 -0.76045 Alpha occ. eigenvalues -- -0.71203 -0.65211 -0.62027 -0.57006 -0.51461 Alpha occ. eigenvalues -- -0.47206 -0.46750 -0.44925 -0.44090 -0.43054 Alpha occ. eigenvalues -- -0.41330 -0.40908 -0.39089 -0.37100 -0.36564 Alpha occ. eigenvalues -- -0.35564 -0.35472 -0.34008 -0.33067 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00750 0.00509 0.01397 0.01890 0.03326 Alpha virt. eigenvalues -- 0.03659 0.04073 0.05093 0.05547 0.05896 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08215 0.08564 0.08832 Alpha virt. eigenvalues -- 0.09913 0.10347 0.10760 0.11361 0.11570 Alpha virt. eigenvalues -- 0.11923 0.12466 0.12825 0.13472 0.14437 Alpha virt. eigenvalues -- 0.14672 0.15241 0.15688 0.16233 0.16394 Alpha virt. eigenvalues -- 0.17195 0.18161 0.20080 0.20554 0.20806 Alpha virt. eigenvalues -- 0.21159 0.22856 0.22946 0.24349 0.24932 Alpha virt. eigenvalues -- 0.25709 0.26264 0.26761 0.28083 0.29523 Alpha virt. eigenvalues -- 0.30321 0.30514 0.30927 0.32900 0.33457 Alpha virt. eigenvalues -- 0.33970 0.35528 0.36187 0.36947 0.37651 Alpha virt. eigenvalues -- 0.39798 0.41175 0.42069 0.42236 0.43500 Alpha virt. eigenvalues -- 0.44417 0.46192 0.46705 0.47221 0.48907 Alpha virt. eigenvalues -- 0.51199 0.51344 0.52140 0.54715 0.55189 Alpha virt. eigenvalues -- 0.55733 0.57293 0.58151 0.60238 0.60992 Alpha virt. eigenvalues -- 0.62154 0.62994 0.63670 0.63866 0.65071 Alpha virt. eigenvalues -- 0.66341 0.67072 0.67320 0.70552 0.70850 Alpha virt. eigenvalues -- 0.71904 0.72298 0.73409 0.74241 0.75116 Alpha virt. eigenvalues -- 0.75448 0.76405 0.77448 0.80269 0.80921 Alpha virt. eigenvalues -- 0.83217 0.85845 0.86600 0.88227 0.89275 Alpha virt. eigenvalues -- 0.92240 0.94066 0.95536 0.97461 0.98412 Alpha virt. eigenvalues -- 1.04026 1.05328 1.06663 1.08562 1.09060 Alpha virt. eigenvalues -- 1.13128 1.14712 1.15517 1.18236 1.18949 Alpha virt. eigenvalues -- 1.23310 1.23884 1.25450 1.27055 1.28442 Alpha virt. eigenvalues -- 1.29369 1.31082 1.32956 1.35478 1.36877 Alpha virt. eigenvalues -- 1.38141 1.38568 1.39960 1.43550 1.44087 Alpha virt. eigenvalues -- 1.46125 1.47695 1.48691 1.51034 1.52509 Alpha virt. eigenvalues -- 1.57126 1.65096 1.68298 1.69469 1.72970 Alpha virt. eigenvalues -- 1.73796 1.77954 1.80008 1.80521 1.82435 Alpha virt. eigenvalues -- 1.84282 1.86685 1.87282 1.88378 1.89875 Alpha virt. eigenvalues -- 1.91694 1.93563 1.98027 1.99874 2.02058 Alpha virt. eigenvalues -- 2.02901 2.07609 2.09205 2.11988 2.14076 Alpha virt. eigenvalues -- 2.16158 2.18113 2.19684 2.21547 2.22846 Alpha virt. eigenvalues -- 2.23703 2.25750 2.27152 2.28578 2.30693 Alpha virt. eigenvalues -- 2.32574 2.33631 2.35005 2.37578 2.38632 Alpha virt. eigenvalues -- 2.39607 2.42699 2.43702 2.46515 2.47302 Alpha virt. eigenvalues -- 2.51808 2.56409 2.57199 2.60864 2.64469 Alpha virt. eigenvalues -- 2.70403 2.73792 2.75554 2.76773 2.78105 Alpha virt. eigenvalues -- 2.80004 2.80952 2.81556 2.83475 2.84830 Alpha virt. eigenvalues -- 2.87109 2.90121 2.91215 2.98224 3.03605 Alpha virt. eigenvalues -- 3.12028 3.20634 3.21808 3.23707 3.26771 Alpha virt. eigenvalues -- 3.27635 3.28675 3.29474 3.32906 3.35957 Alpha virt. eigenvalues -- 3.40585 3.41879 3.44024 3.44727 3.47425 Alpha virt. eigenvalues -- 3.49569 3.51071 3.52612 3.54715 3.55471 Alpha virt. eigenvalues -- 3.55928 3.58770 3.60678 3.60848 3.63597 Alpha virt. eigenvalues -- 3.65345 3.65865 3.69922 3.72941 3.73977 Alpha virt. eigenvalues -- 3.80095 3.81741 3.85883 3.90931 3.93737 Alpha virt. eigenvalues -- 4.18902 4.19701 4.21149 4.23229 4.23800 Alpha virt. eigenvalues -- 4.27807 4.31100 4.39668 4.41638 4.42210 Alpha virt. eigenvalues -- 4.46363 5.97223 6.40389 6.43803 6.49434 Alpha virt. eigenvalues -- 9.10148 9.10294 9.23273 9.27061 9.46466 Alpha virt. eigenvalues -- 11.54713 11.66579 11.74024 23.85184 23.89534 Alpha virt. eigenvalues -- 23.96526 23.99478 24.01473 24.04327 66.89339 Alpha virt. eigenvalues -- 141.47458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761165 0.238704 0.014422 -0.053731 0.042111 -0.024194 2 Si 0.238704 11.529061 0.297568 -0.063288 -0.042704 0.001726 3 C 0.014422 0.297568 5.729464 0.093015 -0.067272 0.012147 4 C -0.053731 -0.063288 0.093015 5.301144 0.125314 -0.032587 5 C 0.042111 -0.042704 -0.067272 0.125314 5.383554 0.399147 6 H -0.024194 0.001726 0.012147 -0.032587 0.399147 0.608648 7 H -0.081732 0.018648 -0.009800 -0.049538 0.463797 -0.040308 8 H -0.008218 0.014305 -0.070015 0.453402 -0.054585 -0.008776 9 H 0.018794 0.003666 -0.018892 0.396426 -0.042648 -0.000697 10 H -0.015234 -0.006595 0.400805 -0.056252 0.020188 -0.000147 11 H 0.000952 -0.034242 0.383699 -0.018277 0.013631 -0.000185 12 F 0.049290 0.290303 0.017322 -0.008243 -0.025316 -0.000070 13 C -0.030242 0.268459 -0.077416 0.070952 -0.017055 -0.000999 14 C 0.043074 -0.112883 -0.003731 0.004118 -0.016782 -0.000152 15 H -0.001439 -0.002875 -0.000624 -0.000458 -0.000462 0.000001 16 H 0.000497 0.007032 0.000727 0.000309 -0.000077 -0.000000 17 H -0.004989 0.000085 -0.002006 -0.000488 0.001968 0.000007 18 H -0.000480 -0.031455 -0.010944 0.001038 0.001525 0.000008 19 H -0.000900 0.001385 0.007522 -0.006341 -0.001780 0.000031 20 H 0.396405 -0.029304 -0.001290 0.014174 -0.015635 -0.001326 21 H 0.374092 -0.010472 -0.014311 0.013383 -0.035574 -0.012364 7 8 9 10 11 12 1 C -0.081732 -0.008218 0.018794 -0.015234 0.000952 0.049290 2 Si 0.018648 0.014305 0.003666 -0.006595 -0.034242 0.290303 3 C -0.009800 -0.070015 -0.018892 0.400805 0.383699 0.017322 4 C -0.049538 0.453402 0.396426 -0.056252 -0.018277 -0.008243 5 C 0.463797 -0.054585 -0.042648 0.020188 0.013631 -0.025316 6 H -0.040308 -0.008776 -0.000697 -0.000147 -0.000185 -0.000070 7 H 0.588016 0.007967 -0.007835 0.000813 -0.000246 -0.000655 8 H 0.007967 0.604648 -0.040333 0.007613 -0.010821 -0.000155 9 H -0.007835 -0.040333 0.604957 -0.011546 -0.000661 -0.000045 10 H 0.000813 0.007613 -0.011546 0.563058 -0.030096 -0.001553 11 H -0.000246 -0.010821 -0.000661 -0.030096 0.575161 0.000671 12 F -0.000655 -0.000155 -0.000045 -0.001553 0.000671 9.253085 13 C 0.000839 -0.001118 -0.001452 -0.001249 0.001480 -0.023456 14 C -0.000692 -0.000123 0.000348 -0.001717 0.002825 -0.020083 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003269 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003701 19 H 0.000000 0.000170 0.000022 0.000037 0.000432 0.002359 20 H -0.008444 -0.000139 -0.000178 0.000020 0.000007 -0.002603 21 H 0.007515 0.001014 -0.000134 -0.000136 -0.000177 0.000629 13 14 15 16 17 18 1 C -0.030242 0.043074 -0.001439 0.000497 -0.004989 -0.000480 2 Si 0.268459 -0.112883 -0.002875 0.007032 0.000085 -0.031455 3 C -0.077416 -0.003731 -0.000624 0.000727 -0.002006 -0.010944 4 C 0.070952 0.004118 -0.000458 0.000309 -0.000488 0.001038 5 C -0.017055 -0.016782 -0.000462 -0.000077 0.001968 0.001525 6 H -0.000999 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001118 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001249 -0.001717 0.000006 0.000004 0.000001 0.000029 11 H 0.001480 0.002825 0.000005 -0.000015 0.000015 0.001409 12 F -0.023456 -0.020083 0.003269 -0.000233 -0.000510 -0.003701 13 C 5.537124 0.073014 -0.069101 -0.028841 -0.045887 0.413412 14 C 0.073014 5.339508 0.444773 0.396400 0.415699 -0.026737 15 H -0.069101 0.444773 0.548040 -0.031168 -0.031750 -0.005136 16 H -0.028841 0.396400 -0.031168 0.586904 -0.032759 -0.007396 17 H -0.045887 0.415699 -0.031750 -0.032759 0.577115 0.007489 18 H 0.413412 -0.026737 -0.005136 -0.007396 0.007489 0.572249 19 H 0.377963 -0.039753 0.007425 -0.007873 -0.005842 -0.035217 20 H -0.004156 0.001965 0.000072 0.000009 -0.000204 -0.000100 21 H 0.009786 -0.002869 0.000085 -0.000100 0.000589 -0.000046 19 20 21 1 C -0.000900 0.396405 0.374092 2 Si 0.001385 -0.029304 -0.010472 3 C 0.007522 -0.001290 -0.014311 4 C -0.006341 0.014174 0.013383 5 C -0.001780 -0.015635 -0.035574 6 H 0.000031 -0.001326 -0.012364 7 H 0.000000 -0.008444 0.007515 8 H 0.000170 -0.000139 0.001014 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000432 0.000007 -0.000177 12 F 0.002359 -0.002603 0.000629 13 C 0.377963 -0.004156 0.009786 14 C -0.039753 0.001965 -0.002869 15 H 0.007425 0.000072 0.000085 16 H -0.007873 0.000009 -0.000100 17 H -0.005842 -0.000204 0.000589 18 H -0.035217 -0.000100 -0.000046 19 H 0.579624 0.000100 -0.000068 20 H 0.000100 0.561079 -0.031818 21 H -0.000068 -0.031818 0.577987 Mulliken charges: 1 1 C -0.718346 2 Si 1.662876 3 C -0.680390 4 C -0.184071 5 C -0.131346 6 H 0.100091 7 H 0.111643 8 H 0.105094 9 H 0.100209 10 H 0.131951 11 H 0.114435 12 F -0.530303 13 C -0.452058 14 C -0.496202 15 H 0.139329 16 H 0.116582 17 H 0.121451 18 H 0.123995 19 H 0.120702 20 H 0.121368 21 H 0.122990 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473988 2 Si 1.662876 3 C -0.434004 4 C 0.021233 5 C 0.080387 12 F -0.530303 13 C -0.207361 14 C -0.118839 APT charges: 1 1 C -0.294214 2 Si 1.581242 3 C -0.291187 4 C 0.115280 5 C 0.120471 6 H -0.059622 7 H -0.039920 8 H -0.044863 9 H -0.054483 10 H -0.019770 11 H -0.002914 12 F -0.695666 13 C -0.276873 14 C 0.091248 15 H -0.007732 16 H -0.046766 17 H -0.015147 18 H -0.026043 19 H -0.013865 20 H -0.008641 21 H -0.010536 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313391 2 Si 1.581242 3 C -0.313871 4 C 0.015934 5 C 0.020930 12 F -0.695666 13 C -0.316782 14 C 0.021603 Electronic spatial extent (au): = 1312.7455 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3859 Y= 0.5042 Z= -1.7672 Tot= 1.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2722 YY= -57.9132 ZZ= -60.6581 XY= 0.3443 XZ= -1.9446 YZ= 1.3251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3423 YY= 0.7013 ZZ= -2.0436 XY= 0.3443 XZ= -1.9446 YZ= 1.3251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0844 YYY= -6.4735 ZZZ= 4.9927 XYY= 2.1185 XXY= -3.2719 XXZ= 4.4495 XZZ= -1.2322 YZZ= 2.0577 YYZ= 3.1031 XYZ= 2.4025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3364 YYYY= -363.4245 ZZZZ= -289.0599 XXXY= -7.4452 XXXZ= 4.0176 YYYX= -6.4338 YYYZ= -8.8585 ZZZX= 2.3038 ZZZY= -3.1058 XXYY= -256.2243 XXZZ= -242.0674 YYZZ= -107.1739 XXYZ= -5.0604 YYXZ= 1.6875 ZZXY= 1.3358 N-N= 4.849357210706D+02 E-N=-2.446220548364D+03 KE= 6.240394144242D+02 Exact polarizability: 108.071 0.783 88.509 -0.636 2.801 80.902 Approx polarizability: 132.841 -0.442 124.776 -0.212 0.456 122.107 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009296 -0.000000306 0.000012295 2 14 -0.000005271 0.000008280 -0.000014896 3 6 -0.000004997 0.000002457 0.000001725 4 6 -0.000000707 0.000002978 -0.000005221 5 6 -0.000009162 -0.000002736 0.000002301 6 1 -0.000000863 -0.000000832 0.000000702 7 1 -0.000001185 -0.000001648 -0.000000451 8 1 0.000001034 0.000000808 -0.000000590 9 1 -0.000000110 -0.000000245 -0.000002031 10 1 -0.000000392 0.000000327 0.000000119 11 1 -0.000000125 -0.000000397 0.000000058 12 9 0.000034586 0.000007509 -0.000020181 13 6 0.000003270 -0.000011701 0.000003443 14 6 -0.000002189 -0.000001035 0.000011915 15 1 -0.000007559 0.000006877 -0.000000452 16 1 -0.000000377 -0.000004004 0.000009321 17 1 0.000003074 -0.000003689 -0.000006300 18 1 0.000000065 0.000000221 0.000003211 19 1 0.000002843 -0.000002640 -0.000000157 20 1 -0.000001484 -0.000001626 0.000002593 21 1 -0.000001156 0.000001403 0.000002594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034586 RMS 0.000006925 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9413722805 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000033 -0.000031 0.000070 Rot= 1.000000 0.000019 0.000019 0.000006 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034857222 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51662863D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64785 -10.17198 -10.17100 -10.16597 Alpha occ. eigenvalues -- -10.16080 -10.15281 -10.15261 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16476 -0.80775 -0.76042 Alpha occ. eigenvalues -- -0.71203 -0.65209 -0.62026 -0.57007 -0.51459 Alpha occ. eigenvalues -- -0.47207 -0.46752 -0.44923 -0.44090 -0.43051 Alpha occ. eigenvalues -- -0.41330 -0.40900 -0.39084 -0.37101 -0.36565 Alpha occ. eigenvalues -- -0.35563 -0.35473 -0.34009 -0.33070 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01397 0.01890 0.03326 Alpha virt. eigenvalues -- 0.03655 0.04071 0.05094 0.05548 0.05892 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08215 0.08563 0.08834 Alpha virt. eigenvalues -- 0.09910 0.10346 0.10763 0.11363 0.11569 Alpha virt. eigenvalues -- 0.11923 0.12471 0.12821 0.13473 0.14439 Alpha virt. eigenvalues -- 0.14672 0.15239 0.15684 0.16230 0.16395 Alpha virt. eigenvalues -- 0.17200 0.18175 0.20080 0.20540 0.20806 Alpha virt. eigenvalues -- 0.21162 0.22855 0.22936 0.24353 0.24930 Alpha virt. eigenvalues -- 0.25707 0.26260 0.26758 0.28079 0.29526 Alpha virt. eigenvalues -- 0.30323 0.30513 0.30929 0.32898 0.33449 Alpha virt. eigenvalues -- 0.33967 0.35524 0.36196 0.36937 0.37665 Alpha virt. eigenvalues -- 0.39796 0.41179 0.42053 0.42233 0.43502 Alpha virt. eigenvalues -- 0.44434 0.46185 0.46715 0.47210 0.48899 Alpha virt. eigenvalues -- 0.51205 0.51346 0.52124 0.54727 0.55189 Alpha virt. eigenvalues -- 0.55718 0.57298 0.58150 0.60241 0.60990 Alpha virt. eigenvalues -- 0.62152 0.63000 0.63695 0.63854 0.65075 Alpha virt. eigenvalues -- 0.66346 0.67080 0.67321 0.70549 0.70845 Alpha virt. eigenvalues -- 0.71897 0.72297 0.73420 0.74244 0.75118 Alpha virt. eigenvalues -- 0.75438 0.76409 0.77441 0.80258 0.80944 Alpha virt. eigenvalues -- 0.83226 0.85841 0.86573 0.88230 0.89270 Alpha virt. eigenvalues -- 0.92243 0.94078 0.95534 0.97470 0.98435 Alpha virt. eigenvalues -- 1.03994 1.05352 1.06671 1.08566 1.09021 Alpha virt. eigenvalues -- 1.13120 1.14725 1.15537 1.18220 1.18950 Alpha virt. eigenvalues -- 1.23326 1.23899 1.25443 1.27068 1.28441 Alpha virt. eigenvalues -- 1.29368 1.31072 1.32938 1.35474 1.36876 Alpha virt. eigenvalues -- 1.38137 1.38582 1.39954 1.43562 1.44078 Alpha virt. eigenvalues -- 1.46142 1.47672 1.48663 1.51036 1.52508 Alpha virt. eigenvalues -- 1.57122 1.65125 1.68286 1.69496 1.72957 Alpha virt. eigenvalues -- 1.73768 1.77951 1.80041 1.80558 1.82421 Alpha virt. eigenvalues -- 1.84300 1.86699 1.87269 1.88364 1.89877 Alpha virt. eigenvalues -- 1.91669 1.93562 1.98021 1.99894 2.02077 Alpha virt. eigenvalues -- 2.02915 2.07597 2.09209 2.12017 2.14089 Alpha virt. eigenvalues -- 2.16139 2.18094 2.19682 2.21551 2.22858 Alpha virt. eigenvalues -- 2.23683 2.25753 2.27142 2.28578 2.30692 Alpha virt. eigenvalues -- 2.32585 2.33656 2.35013 2.37581 2.38636 Alpha virt. eigenvalues -- 2.39600 2.42691 2.43697 2.46498 2.47295 Alpha virt. eigenvalues -- 2.51814 2.56418 2.57192 2.60934 2.64468 Alpha virt. eigenvalues -- 2.70424 2.73797 2.75537 2.76780 2.78110 Alpha virt. eigenvalues -- 2.80020 2.80942 2.81528 2.83488 2.84834 Alpha virt. eigenvalues -- 2.87117 2.90119 2.91205 2.98227 3.03595 Alpha virt. eigenvalues -- 3.12033 3.20656 3.21806 3.23706 3.26788 Alpha virt. eigenvalues -- 3.27636 3.28665 3.29443 3.32922 3.35986 Alpha virt. eigenvalues -- 3.40599 3.41889 3.44015 3.44733 3.47396 Alpha virt. eigenvalues -- 3.49563 3.51086 3.52592 3.54725 3.55488 Alpha virt. eigenvalues -- 3.55902 3.58782 3.60681 3.60858 3.63609 Alpha virt. eigenvalues -- 3.65352 3.65859 3.69917 3.72953 3.73935 Alpha virt. eigenvalues -- 3.80077 3.81722 3.85851 3.90923 3.93755 Alpha virt. eigenvalues -- 4.18902 4.19724 4.21139 4.23244 4.23790 Alpha virt. eigenvalues -- 4.27804 4.31088 4.39674 4.41631 4.42210 Alpha virt. eigenvalues -- 4.46356 5.97232 6.40392 6.43810 6.49436 Alpha virt. eigenvalues -- 9.10155 9.10299 9.23267 9.27077 9.46466 Alpha virt. eigenvalues -- 11.54712 11.66541 11.74056 23.85181 23.89531 Alpha virt. eigenvalues -- 23.96525 23.99480 24.01470 24.04323 66.89350 Alpha virt. eigenvalues -- 141.47463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761079 0.238766 0.013907 -0.053692 0.042382 -0.024199 2 Si 0.238766 11.529499 0.297870 -0.063248 -0.042938 0.001751 3 C 0.013907 0.297870 5.729731 0.092587 -0.066689 0.012170 4 C -0.053692 -0.063248 0.092587 5.301042 0.125372 -0.032643 5 C 0.042382 -0.042938 -0.066689 0.125372 5.382759 0.399151 6 H -0.024199 0.001751 0.012170 -0.032643 0.399151 0.608632 7 H -0.081772 0.018597 -0.009833 -0.049534 0.463940 -0.040310 8 H -0.008255 0.014315 -0.070035 0.453393 -0.054509 -0.008762 9 H 0.018755 0.003669 -0.018871 0.396401 -0.042594 -0.000701 10 H -0.015254 -0.006585 0.400815 -0.056315 0.020230 -0.000147 11 H 0.000958 -0.034185 0.383692 -0.018222 0.013570 -0.000186 12 F 0.049198 0.290631 0.017287 -0.008134 -0.025424 -0.000069 13 C -0.029870 0.267519 -0.077388 0.071092 -0.017199 -0.000997 14 C 0.042985 -0.112605 -0.003731 0.004132 -0.016768 -0.000151 15 H -0.001452 -0.002828 -0.000618 -0.000458 -0.000473 0.000001 16 H 0.000501 0.007096 0.000731 0.000305 -0.000076 -0.000000 17 H -0.005054 0.000142 -0.001997 -0.000491 0.001957 0.000007 18 H -0.000514 -0.031403 -0.010898 0.001030 0.001531 0.000008 19 H -0.000896 0.001295 0.007472 -0.006325 -0.001757 0.000031 20 H 0.396513 -0.029289 -0.001277 0.014129 -0.015691 -0.001311 21 H 0.373907 -0.010525 -0.014276 0.013372 -0.035322 -0.012372 7 8 9 10 11 12 1 C -0.081772 -0.008255 0.018755 -0.015254 0.000958 0.049198 2 Si 0.018597 0.014315 0.003669 -0.006585 -0.034185 0.290631 3 C -0.009833 -0.070035 -0.018871 0.400815 0.383692 0.017287 4 C -0.049534 0.453393 0.396401 -0.056315 -0.018222 -0.008134 5 C 0.463940 -0.054509 -0.042594 0.020230 0.013570 -0.025424 6 H -0.040310 -0.008762 -0.000701 -0.000147 -0.000186 -0.000069 7 H 0.588012 0.007966 -0.007833 0.000815 -0.000245 -0.000648 8 H 0.007966 0.604595 -0.040330 0.007614 -0.010790 -0.000154 9 H -0.007833 -0.040330 0.604942 -0.011533 -0.000677 -0.000045 10 H 0.000815 0.007614 -0.011533 0.563028 -0.030082 -0.001541 11 H -0.000245 -0.010790 -0.000677 -0.030082 0.575081 0.000668 12 F -0.000648 -0.000154 -0.000045 -0.001541 0.000668 9.253319 13 C 0.000840 -0.001138 -0.001455 -0.001269 0.001455 -0.023550 14 C -0.000693 -0.000120 0.000348 -0.001711 0.002821 -0.020289 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003326 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003744 19 H 0.000001 0.000171 0.000022 0.000037 0.000434 0.002374 20 H -0.008456 -0.000140 -0.000178 0.000020 0.000007 -0.002598 21 H 0.007510 0.001010 -0.000134 -0.000136 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.029870 0.042985 -0.001452 0.000501 -0.005054 -0.000514 2 Si 0.267519 -0.112605 -0.002828 0.007096 0.000142 -0.031403 3 C -0.077388 -0.003731 -0.000618 0.000731 -0.001997 -0.010898 4 C 0.071092 0.004132 -0.000458 0.000305 -0.000491 0.001030 5 C -0.017199 -0.016768 -0.000473 -0.000076 0.001957 0.001531 6 H -0.000997 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001138 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001269 -0.001711 0.000006 0.000004 0.000001 0.000029 11 H 0.001455 0.002821 0.000005 -0.000015 0.000015 0.001408 12 F -0.023550 -0.020289 0.003326 -0.000235 -0.000506 -0.003744 13 C 5.538702 0.072556 -0.069554 -0.028705 -0.045695 0.413400 14 C 0.072556 5.339356 0.445147 0.396155 0.415579 -0.026799 15 H -0.069554 0.445147 0.547906 -0.031142 -0.031771 -0.005054 16 H -0.028705 0.396155 -0.031142 0.586901 -0.032743 -0.007480 17 H -0.045695 0.415579 -0.031771 -0.032743 0.577166 0.007487 18 H 0.413400 -0.026799 -0.005054 -0.007480 0.007487 0.572248 19 H 0.377834 -0.039512 0.007422 -0.007776 -0.005925 -0.035210 20 H -0.004191 0.001978 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009858 -0.002960 0.000088 -0.000100 0.000598 -0.000046 19 20 21 1 C -0.000896 0.396513 0.373907 2 Si 0.001295 -0.029289 -0.010525 3 C 0.007472 -0.001277 -0.014276 4 C -0.006325 0.014129 0.013372 5 C -0.001757 -0.015691 -0.035322 6 H 0.000031 -0.001311 -0.012372 7 H 0.000001 -0.008456 0.007510 8 H 0.000171 -0.000140 0.001010 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000176 12 F 0.002374 -0.002598 0.000631 13 C 0.377834 -0.004191 0.009858 14 C -0.039512 0.001978 -0.002960 15 H 0.007422 0.000073 0.000088 16 H -0.007776 0.000009 -0.000100 17 H -0.005925 -0.000202 0.000598 18 H -0.035210 -0.000100 -0.000046 19 H 0.579629 0.000100 -0.000065 20 H 0.000100 0.561033 -0.031812 21 H -0.000065 -0.031812 0.577976 Mulliken charges: 1 1 C -0.717993 2 Si 1.662457 3 C -0.680649 4 C -0.183795 5 C -0.131451 6 H 0.100096 7 H 0.111633 8 H 0.105098 9 H 0.100214 10 H 0.131974 11 H 0.114464 12 F -0.530496 13 C -0.452244 14 C -0.495719 15 H 0.139369 16 H 0.116573 17 H 0.121416 18 H 0.124048 19 H 0.120645 20 H 0.121384 21 H 0.122974 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473635 2 Si 1.662457 3 C -0.434211 4 C 0.021518 5 C 0.080278 12 F -0.530496 13 C -0.207551 14 C -0.118361 APT charges: 1 1 C -0.294132 2 Si 1.581076 3 C -0.291188 4 C 0.115248 5 C 0.120454 6 H -0.059602 7 H -0.039932 8 H -0.044842 9 H -0.054481 10 H -0.019782 11 H -0.002916 12 F -0.695634 13 C -0.276756 14 C 0.091040 15 H -0.007545 16 H -0.046741 17 H -0.015197 18 H -0.026092 19 H -0.013810 20 H -0.008683 21 H -0.010487 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313302 2 Si 1.581076 3 C -0.313885 4 C 0.015925 5 C 0.020920 12 F -0.695634 13 C -0.316657 14 C 0.021558 Electronic spatial extent (au): = 1312.7609 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3896 Y= 0.5044 Z= -1.7666 Tot= 1.8780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2760 YY= -57.9121 ZZ= -60.6547 XY= 0.3456 XZ= -1.9469 YZ= 1.3239 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3383 YY= 0.7022 ZZ= -2.0404 XY= 0.3456 XZ= -1.9469 YZ= 1.3239 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0928 YYY= -6.4616 ZZZ= 4.9930 XYY= 2.1219 XXY= -3.2694 XXZ= 4.4350 XZZ= -1.2370 YZZ= 2.0578 YYZ= 3.0878 XYZ= 2.4081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5221 YYYY= -363.3544 ZZZZ= -288.8945 XXXY= -7.3516 XXXZ= 3.9143 YYYX= -6.3157 YYYZ= -8.9754 ZZZX= 2.2351 ZZZY= -3.1828 XXYY= -256.2579 XXZZ= -242.1274 YYZZ= -107.1376 XXYZ= -5.0540 YYXZ= 1.6536 ZZXY= 1.3806 N-N= 4.849413722805D+02 E-N=-2.446232200525D+03 KE= 6.240394083768D+02 Exact polarizability: 108.080 0.775 88.511 -0.630 2.811 80.898 Approx polarizability: 132.854 -0.449 124.778 -0.206 0.466 122.097 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008909 -0.000000654 -0.000011931 2 14 0.000005915 -0.000008959 0.000014672 3 6 0.000005343 -0.000002171 -0.000003528 4 6 0.000001488 -0.000003426 0.000005620 5 6 0.000008034 0.000002103 -0.000002169 6 1 0.000000519 -0.000000589 -0.000000035 7 1 0.000001058 0.000000002 -0.000000234 8 1 -0.000000627 -0.000000490 -0.000000220 9 1 0.000000209 -0.000000847 0.000000945 10 1 0.000000982 -0.000001555 -0.000001324 11 1 0.000001101 0.000000614 -0.000001438 12 9 -0.000034801 -0.000008258 0.000019599 13 6 -0.000003743 0.000011305 -0.000003923 14 6 0.000007794 0.000007042 -0.000007803 15 1 0.000004867 -0.000003349 -0.000008387 16 1 -0.000006167 0.000007520 -0.000002615 17 1 0.000000245 -0.000004056 0.000007906 18 1 -0.000000062 0.000002503 -0.000003751 19 1 -0.000001995 0.000003814 0.000001338 20 1 0.000000559 0.000000838 -0.000001324 21 1 0.000000372 -0.000001387 -0.000001398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034801 RMS 0.000006964 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9040413991 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000020 0.000029 -0.000008 Rot= 1.000000 0.000046 -0.000003 0.000000 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -626.034857123 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51649745D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10931 -24.64787 -10.17196 -10.17100 -10.16599 Alpha occ. eigenvalues -- -10.16083 -10.15283 -10.15257 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63663 -3.63590 -1.16477 -0.80771 -0.76043 Alpha occ. eigenvalues -- -0.71203 -0.65212 -0.62028 -0.57004 -0.51459 Alpha occ. eigenvalues -- -0.47204 -0.46751 -0.44923 -0.44088 -0.43052 Alpha occ. eigenvalues -- -0.41331 -0.40904 -0.39089 -0.37100 -0.36566 Alpha occ. eigenvalues -- -0.35563 -0.35470 -0.34009 -0.33065 -0.28829 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00750 0.00508 0.01398 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03657 0.04073 0.05093 0.05547 0.05895 Alpha virt. eigenvalues -- 0.06262 0.07218 0.08214 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09910 0.10346 0.10764 0.11361 0.11569 Alpha virt. eigenvalues -- 0.11922 0.12466 0.12823 0.13474 0.14437 Alpha virt. eigenvalues -- 0.14675 0.15239 0.15686 0.16232 0.16392 Alpha virt. eigenvalues -- 0.17200 0.18167 0.20080 0.20539 0.20807 Alpha virt. eigenvalues -- 0.21158 0.22859 0.22935 0.24352 0.24931 Alpha virt. eigenvalues -- 0.25704 0.26264 0.26756 0.28083 0.29520 Alpha virt. eigenvalues -- 0.30327 0.30513 0.30928 0.32900 0.33454 Alpha virt. eigenvalues -- 0.33969 0.35522 0.36187 0.36944 0.37658 Alpha virt. eigenvalues -- 0.39795 0.41179 0.42053 0.42233 0.43503 Alpha virt. eigenvalues -- 0.44432 0.46184 0.46716 0.47215 0.48907 Alpha virt. eigenvalues -- 0.51197 0.51351 0.52130 0.54718 0.55184 Alpha virt. eigenvalues -- 0.55710 0.57293 0.58145 0.60234 0.60989 Alpha virt. eigenvalues -- 0.62147 0.62999 0.63675 0.63854 0.65076 Alpha virt. eigenvalues -- 0.66344 0.67070 0.67320 0.70549 0.70846 Alpha virt. eigenvalues -- 0.71897 0.72302 0.73410 0.74240 0.75118 Alpha virt. eigenvalues -- 0.75439 0.76404 0.77437 0.80257 0.80931 Alpha virt. eigenvalues -- 0.83233 0.85839 0.86573 0.88225 0.89258 Alpha virt. eigenvalues -- 0.92252 0.94065 0.95541 0.97466 0.98426 Alpha virt. eigenvalues -- 1.03994 1.05334 1.06661 1.08561 1.09038 Alpha virt. eigenvalues -- 1.13126 1.14712 1.15517 1.18226 1.18945 Alpha virt. eigenvalues -- 1.23321 1.23886 1.25451 1.27060 1.28434 Alpha virt. eigenvalues -- 1.29371 1.31081 1.32960 1.35480 1.36885 Alpha virt. eigenvalues -- 1.38145 1.38575 1.39963 1.43559 1.44078 Alpha virt. eigenvalues -- 1.46136 1.47663 1.48677 1.51024 1.52507 Alpha virt. eigenvalues -- 1.57114 1.65104 1.68276 1.69478 1.72957 Alpha virt. eigenvalues -- 1.73775 1.77944 1.80019 1.80541 1.82429 Alpha virt. eigenvalues -- 1.84299 1.86684 1.87280 1.88351 1.89879 Alpha virt. eigenvalues -- 1.91673 1.93538 1.98016 1.99889 2.02069 Alpha virt. eigenvalues -- 2.02888 2.07614 2.09210 2.12005 2.14088 Alpha virt. eigenvalues -- 2.16135 2.18101 2.19666 2.21550 2.22844 Alpha virt. eigenvalues -- 2.23685 2.25748 2.27143 2.28576 2.30698 Alpha virt. eigenvalues -- 2.32585 2.33614 2.35006 2.37572 2.38626 Alpha virt. eigenvalues -- 2.39606 2.42691 2.43686 2.46501 2.47290 Alpha virt. eigenvalues -- 2.51788 2.56380 2.57191 2.60893 2.64467 Alpha virt. eigenvalues -- 2.70407 2.73801 2.75553 2.76776 2.78105 Alpha virt. eigenvalues -- 2.80008 2.80942 2.81523 2.83484 2.84833 Alpha virt. eigenvalues -- 2.87115 2.90103 2.91200 2.98212 3.03589 Alpha virt. eigenvalues -- 3.12035 3.20657 3.21798 3.23703 3.26762 Alpha virt. eigenvalues -- 3.27617 3.28640 3.29423 3.32903 3.35958 Alpha virt. eigenvalues -- 3.40590 3.41868 3.44012 3.44719 3.47395 Alpha virt. eigenvalues -- 3.49562 3.51079 3.52607 3.54726 3.55481 Alpha virt. eigenvalues -- 3.55920 3.58766 3.60688 3.60862 3.63591 Alpha virt. eigenvalues -- 3.65339 3.65867 3.69929 3.72942 3.73960 Alpha virt. eigenvalues -- 3.80092 3.81760 3.85874 3.90931 3.93754 Alpha virt. eigenvalues -- 4.18889 4.19712 4.21142 4.23242 4.23788 Alpha virt. eigenvalues -- 4.27815 4.31106 4.39661 4.41622 4.42208 Alpha virt. eigenvalues -- 4.46369 5.97223 6.40387 6.43803 6.49428 Alpha virt. eigenvalues -- 9.10152 9.10295 9.23266 9.27066 9.46464 Alpha virt. eigenvalues -- 11.54701 11.66552 11.74016 23.85181 23.89529 Alpha virt. eigenvalues -- 23.96527 23.99484 24.01469 24.04309 66.89342 Alpha virt. eigenvalues -- 141.47448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760252 0.239097 0.014130 -0.053583 0.042663 -0.024208 2 Si 0.239097 11.529202 0.297660 -0.063197 -0.043024 0.001733 3 C 0.014130 0.297660 5.729791 0.092631 -0.066993 0.012133 4 C -0.053583 -0.063197 0.092631 5.301454 0.125046 -0.032596 5 C 0.042663 -0.043024 -0.066993 0.125046 5.383413 0.399166 6 H -0.024208 0.001733 0.012133 -0.032596 0.399166 0.608655 7 H -0.081711 0.018618 -0.009766 -0.049539 0.463760 -0.040311 8 H -0.008202 0.014290 -0.069982 0.453349 -0.054575 -0.008791 9 H 0.018791 0.003649 -0.018888 0.396436 -0.042645 -0.000689 10 H -0.015266 -0.006538 0.400783 -0.056341 0.020251 -0.000148 11 H 0.000963 -0.034231 0.383698 -0.018247 0.013592 -0.000185 12 F 0.049124 0.290541 0.017197 -0.008142 -0.025291 -0.000070 13 C -0.030264 0.268239 -0.077246 0.070983 -0.017086 -0.000999 14 C 0.043002 -0.112863 -0.003774 0.004136 -0.016772 -0.000150 15 H -0.001437 -0.002831 -0.000615 -0.000457 -0.000472 0.000001 16 H 0.000497 0.007053 0.000729 0.000305 -0.000075 -0.000000 17 H -0.005010 0.000113 -0.001994 -0.000491 0.001944 0.000007 18 H -0.000486 -0.031447 -0.010908 0.001023 0.001522 0.000008 19 H -0.000891 0.001301 0.007491 -0.006315 -0.001769 0.000031 20 H 0.396512 -0.029314 -0.001283 0.014126 -0.015699 -0.001311 21 H 0.373969 -0.010480 -0.014262 0.013396 -0.035521 -0.012374 7 8 9 10 11 12 1 C -0.081711 -0.008202 0.018791 -0.015266 0.000963 0.049124 2 Si 0.018618 0.014290 0.003649 -0.006538 -0.034231 0.290541 3 C -0.009766 -0.069982 -0.018888 0.400783 0.383698 0.017197 4 C -0.049539 0.453349 0.396436 -0.056341 -0.018247 -0.008142 5 C 0.463760 -0.054575 -0.042645 0.020251 0.013592 -0.025291 6 H -0.040311 -0.008791 -0.000689 -0.000148 -0.000185 -0.000070 7 H 0.588087 0.007968 -0.007855 0.000814 -0.000247 -0.000649 8 H 0.007968 0.604680 -0.040338 0.007616 -0.010819 -0.000154 9 H -0.007855 -0.040338 0.604979 -0.011548 -0.000664 -0.000046 10 H 0.000814 0.007616 -0.011548 0.563047 -0.030092 -0.001554 11 H -0.000247 -0.010819 -0.000664 -0.030092 0.575158 0.000672 12 F -0.000649 -0.000154 -0.000046 -0.001554 0.000672 9.253169 13 C 0.000838 -0.001121 -0.001450 -0.001263 0.001486 -0.023392 14 C -0.000693 -0.000121 0.000348 -0.001716 0.002824 -0.020293 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003309 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000500 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003725 19 H 0.000000 0.000170 0.000022 0.000037 0.000433 0.002367 20 H -0.008463 -0.000141 -0.000178 0.000020 0.000007 -0.002576 21 H 0.007514 0.001015 -0.000135 -0.000136 -0.000177 0.000627 13 14 15 16 17 18 1 C -0.030264 0.043002 -0.001437 0.000497 -0.005010 -0.000486 2 Si 0.268239 -0.112863 -0.002831 0.007053 0.000113 -0.031447 3 C -0.077246 -0.003774 -0.000615 0.000729 -0.001994 -0.010908 4 C 0.070983 0.004136 -0.000457 0.000305 -0.000491 0.001023 5 C -0.017086 -0.016772 -0.000472 -0.000075 0.001944 0.001522 6 H -0.000999 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000838 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001121 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001263 -0.001716 0.000006 0.000004 0.000001 0.000029 11 H 0.001486 0.002824 0.000005 -0.000015 0.000015 0.001409 12 F -0.023392 -0.020293 0.003309 -0.000235 -0.000500 -0.003725 13 C 5.537195 0.073077 -0.069413 -0.028735 -0.045767 0.413313 14 C 0.073077 5.339357 0.444994 0.396261 0.415644 -0.026690 15 H -0.069413 0.444994 0.548021 -0.031157 -0.031773 -0.005075 16 H -0.028735 0.396261 -0.031157 0.586892 -0.032747 -0.007469 17 H -0.045767 0.415644 -0.031773 -0.032747 0.577153 0.007489 18 H 0.413313 -0.026690 -0.005075 -0.007469 0.007489 0.572271 19 H 0.377925 -0.039642 0.007426 -0.007804 -0.005911 -0.035216 20 H -0.004166 0.001977 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009855 -0.002948 0.000087 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000891 0.396512 0.373969 2 Si 0.001301 -0.029314 -0.010480 3 C 0.007491 -0.001283 -0.014262 4 C -0.006315 0.014126 0.013396 5 C -0.001769 -0.015699 -0.035521 6 H 0.000031 -0.001311 -0.012374 7 H 0.000000 -0.008463 0.007514 8 H 0.000170 -0.000141 0.001015 9 H 0.000022 -0.000178 -0.000135 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002367 -0.002576 0.000627 13 C 0.377925 -0.004166 0.009855 14 C -0.039642 0.001977 -0.002948 15 H 0.007426 0.000072 0.000087 16 H -0.007804 0.000009 -0.000100 17 H -0.005911 -0.000203 0.000594 18 H -0.035216 -0.000100 -0.000046 19 H 0.579641 0.000100 -0.000066 20 H 0.000100 0.561060 -0.031808 21 H -0.000066 -0.031808 0.578005 Mulliken charges: 1 1 C -0.717941 2 Si 1.662432 3 C -0.680531 4 C -0.183978 5 C -0.131434 6 H 0.100099 7 H 0.111622 8 H 0.105087 9 H 0.100212 10 H 0.131995 11 H 0.114415 12 F -0.530379 13 C -0.452009 14 C -0.495957 15 H 0.139302 16 H 0.116589 17 H 0.121420 18 H 0.124038 19 H 0.120670 20 H 0.121359 21 H 0.122990 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473592 2 Si 1.662432 3 C -0.434121 4 C 0.021321 5 C 0.080287 12 F -0.530379 13 C -0.207301 14 C -0.118646 APT charges: 1 1 C -0.294196 2 Si 1.581117 3 C -0.291142 4 C 0.115302 5 C 0.120511 6 H -0.059610 7 H -0.039958 8 H -0.044876 9 H -0.054483 10 H -0.019805 11 H -0.002899 12 F -0.695683 13 C -0.276757 14 C 0.091243 15 H -0.007656 16 H -0.046748 17 H -0.015201 18 H -0.026105 19 H -0.013872 20 H -0.008645 21 H -0.010539 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313380 2 Si 1.581117 3 C -0.313846 4 C 0.015942 5 C 0.020944 12 F -0.695683 13 C -0.316734 14 C 0.021638 Electronic spatial extent (au): = 1313.0760 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3869 Y= 0.5069 Z= -1.7665 Tot= 1.8781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2737 YY= -57.9154 ZZ= -60.6547 XY= 0.3458 XZ= -1.9458 YZ= 1.3279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3409 YY= 0.6992 ZZ= -2.0401 XY= 0.3458 XZ= -1.9458 YZ= 1.3279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0918 YYY= -6.4728 ZZZ= 4.9970 XYY= 2.1186 XXY= -3.2742 XXZ= 4.4425 XZZ= -1.2359 YZZ= 2.0601 YYZ= 3.0891 XYZ= 2.4088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.8667 YYYY= -363.4930 ZZZZ= -288.8868 XXXY= -7.4234 XXXZ= 3.9875 YYYX= -6.3816 YYYZ= -8.8459 ZZZX= 2.3206 ZZZY= -3.0663 XXYY= -256.3384 XXZZ= -242.1492 YYZZ= -107.1603 XXYZ= -5.0272 YYXZ= 1.6798 ZZXY= 1.3510 N-N= 4.849040413991D+02 E-N=-2.446157096369D+03 KE= 6.240390213790D+02 Exact polarizability: 108.086 0.779 88.517 -0.635 2.799 80.896 Approx polarizability: 132.852 -0.447 124.784 -0.212 0.453 122.097 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008812 -0.000008708 0.000005271 2 14 -0.000003286 -0.000028024 -0.000011990 3 6 -0.000003349 -0.000003113 -0.000017372 4 6 0.000015130 0.000016767 -0.000016775 5 6 0.000010767 -0.000015666 0.000022053 6 1 -0.000000127 -0.000001990 0.000005724 7 1 0.000002770 -0.000005406 0.000000666 8 1 0.000003989 0.000003948 -0.000000260 9 1 0.000001097 0.000001781 -0.000005163 10 1 -0.000001882 -0.000001497 -0.000003417 11 1 0.000000879 0.000000771 -0.000002673 12 9 0.000016792 0.000067692 0.000011864 13 6 -0.000008883 -0.000021642 -0.000007908 14 6 -0.000032509 -0.000002934 0.000012702 15 1 -0.000000763 -0.000003015 -0.000000651 16 1 -0.000004124 0.000006303 0.000000372 17 1 -0.000005971 -0.000002026 0.000006637 18 1 0.000000691 -0.000000602 -0.000001026 19 1 -0.000000427 -0.000000888 -0.000000727 20 1 0.000001462 -0.000002024 0.000001513 21 1 -0.000001071 0.000000272 0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067692 RMS 0.000012757 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9731451913 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000020 -0.000029 0.000008 Rot= 1.000000 -0.000046 0.000003 -0.000001 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -626.034857145 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51687118D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64787 -10.17199 -10.17099 -10.16597 Alpha occ. eigenvalues -- -10.16080 -10.15277 -10.15263 -5.27930 -3.64009 Alpha occ. eigenvalues -- -3.63661 -3.63588 -1.16478 -0.80777 -0.76045 Alpha occ. eigenvalues -- -0.71203 -0.65208 -0.62025 -0.57009 -0.51461 Alpha occ. eigenvalues -- -0.47209 -0.46752 -0.44925 -0.44092 -0.43053 Alpha occ. eigenvalues -- -0.41329 -0.40904 -0.39084 -0.37100 -0.36564 Alpha occ. eigenvalues -- -0.35563 -0.35475 -0.34008 -0.33073 -0.28827 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00748 0.00510 0.01396 0.01889 0.03325 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05094 0.05548 0.05893 Alpha virt. eigenvalues -- 0.06270 0.07218 0.08216 0.08565 0.08833 Alpha virt. eigenvalues -- 0.09913 0.10347 0.10759 0.11363 0.11570 Alpha virt. eigenvalues -- 0.11925 0.12471 0.12823 0.13471 0.14439 Alpha virt. eigenvalues -- 0.14669 0.15241 0.15686 0.16231 0.16397 Alpha virt. eigenvalues -- 0.17195 0.18169 0.20080 0.20555 0.20804 Alpha virt. eigenvalues -- 0.21163 0.22851 0.22947 0.24350 0.24930 Alpha virt. eigenvalues -- 0.25712 0.26260 0.26763 0.28079 0.29528 Alpha virt. eigenvalues -- 0.30317 0.30514 0.30928 0.32898 0.33452 Alpha virt. eigenvalues -- 0.33968 0.35531 0.36196 0.36940 0.37658 Alpha virt. eigenvalues -- 0.39798 0.41175 0.42069 0.42236 0.43498 Alpha virt. eigenvalues -- 0.44419 0.46193 0.46703 0.47216 0.48899 Alpha virt. eigenvalues -- 0.51208 0.51340 0.52133 0.54723 0.55194 Alpha virt. eigenvalues -- 0.55741 0.57298 0.58157 0.60246 0.60993 Alpha virt. eigenvalues -- 0.62158 0.62995 0.63690 0.63867 0.65070 Alpha virt. eigenvalues -- 0.66344 0.67082 0.67321 0.70551 0.70849 Alpha virt. eigenvalues -- 0.71904 0.72292 0.73419 0.74246 0.75117 Alpha virt. eigenvalues -- 0.75448 0.76410 0.77453 0.80270 0.80934 Alpha virt. eigenvalues -- 0.83209 0.85847 0.86601 0.88233 0.89287 Alpha virt. eigenvalues -- 0.92231 0.94078 0.95528 0.97465 0.98421 Alpha virt. eigenvalues -- 1.04025 1.05345 1.06673 1.08566 1.09043 Alpha virt. eigenvalues -- 1.13122 1.14726 1.15537 1.18230 1.18954 Alpha virt. eigenvalues -- 1.23315 1.23897 1.25443 1.27062 1.28449 Alpha virt. eigenvalues -- 1.29366 1.31072 1.32934 1.35472 1.36868 Alpha virt. eigenvalues -- 1.38133 1.38574 1.39951 1.43554 1.44087 Alpha virt. eigenvalues -- 1.46130 1.47706 1.48678 1.51046 1.52510 Alpha virt. eigenvalues -- 1.57135 1.65116 1.68309 1.69487 1.72971 Alpha virt. eigenvalues -- 1.73790 1.77960 1.80031 1.80538 1.82427 Alpha virt. eigenvalues -- 1.84283 1.86700 1.87272 1.88391 1.89873 Alpha virt. eigenvalues -- 1.91690 1.93587 1.98032 1.99879 2.02066 Alpha virt. eigenvalues -- 2.02929 2.07593 2.09205 2.11999 2.14077 Alpha virt. eigenvalues -- 2.16162 2.18107 2.19701 2.21548 2.22861 Alpha virt. eigenvalues -- 2.23701 2.25755 2.27151 2.28580 2.30687 Alpha virt. eigenvalues -- 2.32576 2.33674 2.35012 2.37588 2.38642 Alpha virt. eigenvalues -- 2.39600 2.42700 2.43714 2.46514 2.47307 Alpha virt. eigenvalues -- 2.51834 2.56447 2.57200 2.60906 2.64470 Alpha virt. eigenvalues -- 2.70421 2.73788 2.75538 2.76777 2.78109 Alpha virt. eigenvalues -- 2.80016 2.80952 2.81562 2.83480 2.84831 Alpha virt. eigenvalues -- 2.87110 2.90137 2.91220 2.98239 3.03611 Alpha virt. eigenvalues -- 3.12026 3.20633 3.21816 3.23711 3.26797 Alpha virt. eigenvalues -- 3.27654 3.28700 3.29493 3.32925 3.35985 Alpha virt. eigenvalues -- 3.40594 3.41900 3.44027 3.44741 3.47425 Alpha virt. eigenvalues -- 3.49570 3.51078 3.52597 3.54714 3.55478 Alpha virt. eigenvalues -- 3.55910 3.58785 3.60671 3.60844 3.63616 Alpha virt. eigenvalues -- 3.65359 3.65857 3.69910 3.72953 3.73953 Alpha virt. eigenvalues -- 3.80080 3.81704 3.85860 3.90922 3.93738 Alpha virt. eigenvalues -- 4.18915 4.19714 4.21147 4.23233 4.23805 Alpha virt. eigenvalues -- 4.27795 4.31083 4.39681 4.41648 4.42212 Alpha virt. eigenvalues -- 4.46350 5.97232 6.40394 6.43810 6.49442 Alpha virt. eigenvalues -- 9.10151 9.10297 9.23275 9.27071 9.46468 Alpha virt. eigenvalues -- 11.54724 11.66568 11.74064 23.85184 23.89537 Alpha virt. eigenvalues -- 23.96525 23.99474 24.01476 24.04342 66.89347 Alpha virt. eigenvalues -- 141.47473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761999 0.238371 0.014199 -0.053841 0.041825 -0.024185 2 Si 0.238371 11.529359 0.297778 -0.063337 -0.042618 0.001743 3 C 0.014199 0.297778 5.729415 0.092969 -0.066971 0.012184 4 C -0.053841 -0.063337 0.092969 5.300729 0.125645 -0.032634 5 C 0.041825 -0.042618 -0.066971 0.125645 5.382902 0.399132 6 H -0.024185 0.001743 0.012184 -0.032634 0.399132 0.608625 7 H -0.081795 0.018627 -0.009866 -0.049534 0.463977 -0.040306 8 H -0.008271 0.014331 -0.070067 0.453446 -0.054519 -0.008747 9 H 0.018759 0.003685 -0.018875 0.396392 -0.042597 -0.000708 10 H -0.015223 -0.006641 0.400836 -0.056227 0.020168 -0.000146 11 H 0.000946 -0.034197 0.383694 -0.018251 0.013609 -0.000186 12 F 0.049364 0.290394 0.017411 -0.008234 -0.025451 -0.000070 13 C -0.029844 0.267740 -0.077560 0.071062 -0.017168 -0.000997 14 C 0.043058 -0.112627 -0.003688 0.004115 -0.016777 -0.000154 15 H -0.001455 -0.002872 -0.000627 -0.000459 -0.000463 0.000001 16 H 0.000502 0.007075 0.000729 0.000308 -0.000078 -0.000000 17 H -0.005032 0.000114 -0.002009 -0.000488 0.001980 0.000007 18 H -0.000508 -0.031411 -0.010934 0.001044 0.001534 0.000008 19 H -0.000905 0.001379 0.007503 -0.006350 -0.001769 0.000031 20 H 0.396406 -0.029279 -0.001285 0.014177 -0.015627 -0.001326 21 H 0.374030 -0.010516 -0.014326 0.013358 -0.035375 -0.012362 7 8 9 10 11 12 1 C -0.081795 -0.008271 0.018759 -0.015223 0.000946 0.049364 2 Si 0.018627 0.014331 0.003685 -0.006641 -0.034197 0.290394 3 C -0.009866 -0.070067 -0.018875 0.400836 0.383694 0.017411 4 C -0.049534 0.453446 0.396392 -0.056227 -0.018251 -0.008234 5 C 0.463977 -0.054519 -0.042597 0.020168 0.013609 -0.025451 6 H -0.040306 -0.008747 -0.000708 -0.000146 -0.000186 -0.000070 7 H 0.587942 0.007964 -0.007812 0.000814 -0.000245 -0.000654 8 H 0.007964 0.604563 -0.040325 0.007612 -0.010792 -0.000154 9 H -0.007812 -0.040325 0.604920 -0.011531 -0.000675 -0.000045 10 H 0.000814 0.007612 -0.011531 0.563038 -0.030085 -0.001540 11 H -0.000245 -0.010792 -0.000675 -0.030085 0.575083 0.000667 12 F -0.000654 -0.000154 -0.000045 -0.001540 0.000667 9.253235 13 C 0.000841 -0.001135 -0.001457 -0.001255 0.001450 -0.023613 14 C -0.000692 -0.000122 0.000348 -0.001713 0.002822 -0.020080 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003286 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000516 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003721 19 H 0.000001 0.000172 0.000022 0.000038 0.000433 0.002366 20 H -0.008438 -0.000138 -0.000179 0.000020 0.000007 -0.002625 21 H 0.007510 0.001009 -0.000133 -0.000136 -0.000176 0.000633 13 14 15 16 17 18 1 C -0.029844 0.043058 -0.001455 0.000502 -0.005032 -0.000508 2 Si 0.267740 -0.112627 -0.002872 0.007075 0.000114 -0.031411 3 C -0.077560 -0.003688 -0.000627 0.000729 -0.002009 -0.010934 4 C 0.071062 0.004115 -0.000459 0.000308 -0.000488 0.001044 5 C -0.017168 -0.016777 -0.000463 -0.000078 0.001980 0.001534 6 H -0.000997 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000841 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001135 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001255 -0.001713 0.000006 0.000004 0.000001 0.000029 11 H 0.001450 0.002822 0.000005 -0.000015 0.000015 0.001408 12 F -0.023613 -0.020080 0.003286 -0.000233 -0.000516 -0.003721 13 C 5.538620 0.072500 -0.069241 -0.028809 -0.045813 0.413499 14 C 0.072500 5.339493 0.444927 0.396295 0.415634 -0.026845 15 H -0.069241 0.444927 0.547924 -0.031153 -0.031749 -0.005115 16 H -0.028809 0.396295 -0.031153 0.586913 -0.032755 -0.007407 17 H -0.045813 0.415634 -0.031749 -0.032755 0.577128 0.007488 18 H 0.413499 -0.026845 -0.005115 -0.007407 0.007488 0.572226 19 H 0.377873 -0.039623 0.007421 -0.007845 -0.005856 -0.035211 20 H -0.004181 0.001966 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009789 -0.002881 0.000086 -0.000101 0.000593 -0.000046 19 20 21 1 C -0.000905 0.396406 0.374030 2 Si 0.001379 -0.029279 -0.010516 3 C 0.007503 -0.001285 -0.014326 4 C -0.006350 0.014177 0.013358 5 C -0.001769 -0.015627 -0.035375 6 H 0.000031 -0.001326 -0.012362 7 H 0.000001 -0.008438 0.007510 8 H 0.000172 -0.000138 0.001009 9 H 0.000022 -0.000179 -0.000133 10 H 0.000038 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000176 12 F 0.002366 -0.002625 0.000633 13 C 0.377873 -0.004181 0.009789 14 C -0.039623 0.001966 -0.002881 15 H 0.007421 0.000073 0.000086 16 H -0.007845 0.000009 -0.000101 17 H -0.005856 -0.000203 0.000593 18 H -0.035211 -0.000100 -0.000046 19 H 0.579612 0.000100 -0.000067 20 H 0.000100 0.561053 -0.031822 21 H -0.000067 -0.031822 0.577959 Mulliken charges: 1 1 C -0.718400 2 Si 1.662902 3 C -0.680507 4 C -0.183888 5 C -0.131362 6 H 0.100088 7 H 0.111653 8 H 0.105106 9 H 0.100211 10 H 0.131931 11 H 0.114483 12 F -0.530419 13 C -0.452299 14 C -0.495956 15 H 0.139396 16 H 0.116565 17 H 0.121447 18 H 0.124004 19 H 0.120677 20 H 0.121393 21 H 0.122974 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474033 2 Si 1.662902 3 C -0.434092 4 C 0.021429 5 C 0.080380 12 F -0.530419 13 C -0.207618 14 C -0.118549 APT charges: 1 1 C -0.294151 2 Si 1.581202 3 C -0.291233 4 C 0.115227 5 C 0.120415 6 H -0.059615 7 H -0.039895 8 H -0.044829 9 H -0.054481 10 H -0.019746 11 H -0.002931 12 F -0.695617 13 C -0.276871 14 C 0.091035 15 H -0.007618 16 H -0.046757 17 H -0.015140 18 H -0.026030 19 H -0.013802 20 H -0.008679 21 H -0.010485 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313315 2 Si 1.581202 3 C -0.313910 4 C 0.015917 5 C 0.020906 12 F -0.695617 13 C -0.316703 14 C 0.021520 Electronic spatial extent (au): = 1312.4301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3886 Y= 0.5017 Z= -1.7673 Tot= 1.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2744 YY= -57.9099 ZZ= -60.6581 XY= 0.3441 XZ= -1.9457 YZ= 1.3211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3397 YY= 0.7043 ZZ= -2.0440 XY= 0.3441 XZ= -1.9457 YZ= 1.3211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0861 YYY= -6.4622 ZZZ= 4.9886 XYY= 2.1221 XXY= -3.2669 XXZ= 4.4420 XZZ= -1.2332 YZZ= 2.0554 YYZ= 3.1018 XYZ= 2.4019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.9889 YYYY= -363.2856 ZZZZ= -289.0675 XXXY= -7.3721 XXXZ= 3.9441 YYYX= -6.3675 YYYZ= -8.9880 ZZZX= 2.2182 ZZZY= -3.2223 XXYY= -256.1431 XXZZ= -242.0453 YYZZ= -107.1511 XXYZ= -5.0872 YYXZ= 1.6611 ZZXY= 1.3654 N-N= 4.849731451913D+02 E-N=-2.446295873175D+03 KE= 6.240398439053D+02 Exact polarizability: 108.065 0.779 88.502 -0.631 2.813 80.904 Approx polarizability: 132.843 -0.444 124.770 -0.206 0.469 122.107 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009402 0.000007644 -0.000004896 2 14 0.000003974 0.000027314 0.000012165 3 6 0.000003468 0.000003376 0.000015581 4 6 -0.000014694 -0.000017027 0.000016921 5 6 -0.000012538 0.000015094 -0.000021705 6 1 0.000000260 -0.000000087 -0.000004835 7 1 -0.000002721 0.000003987 -0.000002144 8 1 -0.000003671 -0.000003901 0.000000157 9 1 -0.000000512 -0.000002599 0.000004076 10 1 0.000002521 0.000000448 0.000001998 11 1 0.000000135 -0.000000583 0.000001310 12 9 -0.000016918 -0.000068409 -0.000012763 13 6 0.000008421 0.000022461 0.000008399 14 6 0.000033458 0.000005815 -0.000011691 15 1 0.000000373 0.000004147 0.000000263 16 1 0.000002861 -0.000004112 0.000001590 17 1 0.000006211 0.000000622 -0.000005298 18 1 -0.000000079 0.000002215 0.000000551 19 1 0.000000830 0.000002380 0.000000565 20 1 -0.000002315 0.000001348 -0.000000109 21 1 0.000000337 -0.000000132 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068409 RMS 0.000012791 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9291667541 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000049 0.000000 -0.000085 Rot= 1.000000 -0.000003 0.000005 -0.000001 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034856983 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51695449D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64793 -10.17198 -10.17101 -10.16595 Alpha occ. eigenvalues -- -10.16075 -10.15283 -10.15262 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63663 -3.63590 -1.16481 -0.80772 -0.76042 Alpha occ. eigenvalues -- -0.71205 -0.65213 -0.62024 -0.57005 -0.51462 Alpha occ. eigenvalues -- -0.47207 -0.46753 -0.44923 -0.44091 -0.43054 Alpha occ. eigenvalues -- -0.41334 -0.40904 -0.39089 -0.37101 -0.36565 Alpha occ. eigenvalues -- -0.35560 -0.35471 -0.34010 -0.33067 -0.28826 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00750 0.00510 0.01398 0.01890 0.03323 Alpha virt. eigenvalues -- 0.03657 0.04073 0.05092 0.05548 0.05894 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08214 0.08562 0.08833 Alpha virt. eigenvalues -- 0.09913 0.10347 0.10763 0.11365 0.11571 Alpha virt. eigenvalues -- 0.11924 0.12467 0.12821 0.13474 0.14438 Alpha virt. eigenvalues -- 0.14676 0.15237 0.15686 0.16233 0.16391 Alpha virt. eigenvalues -- 0.17200 0.18167 0.20083 0.20551 0.20800 Alpha virt. eigenvalues -- 0.21160 0.22858 0.22941 0.24351 0.24936 Alpha virt. eigenvalues -- 0.25708 0.26262 0.26762 0.28084 0.29515 Alpha virt. eigenvalues -- 0.30318 0.30513 0.30926 0.32895 0.33458 Alpha virt. eigenvalues -- 0.33964 0.35535 0.36187 0.36942 0.37657 Alpha virt. eigenvalues -- 0.39792 0.41174 0.42061 0.42239 0.43506 Alpha virt. eigenvalues -- 0.44417 0.46188 0.46712 0.47209 0.48905 Alpha virt. eigenvalues -- 0.51204 0.51348 0.52129 0.54713 0.55186 Alpha virt. eigenvalues -- 0.55720 0.57290 0.58142 0.60230 0.60989 Alpha virt. eigenvalues -- 0.62158 0.63001 0.63681 0.63865 0.65078 Alpha virt. eigenvalues -- 0.66349 0.67077 0.67325 0.70550 0.70848 Alpha virt. eigenvalues -- 0.71895 0.72299 0.73409 0.74235 0.75117 Alpha virt. eigenvalues -- 0.75443 0.76414 0.77454 0.80254 0.80935 Alpha virt. eigenvalues -- 0.83219 0.85810 0.86593 0.88224 0.89268 Alpha virt. eigenvalues -- 0.92253 0.94077 0.95558 0.97470 0.98419 Alpha virt. eigenvalues -- 1.04035 1.05320 1.06645 1.08560 1.09040 Alpha virt. eigenvalues -- 1.13116 1.14725 1.15512 1.18231 1.18931 Alpha virt. eigenvalues -- 1.23328 1.23882 1.25460 1.27058 1.28431 Alpha virt. eigenvalues -- 1.29362 1.31076 1.32965 1.35476 1.36890 Alpha virt. eigenvalues -- 1.38140 1.38564 1.39970 1.43567 1.44079 Alpha virt. eigenvalues -- 1.46137 1.47699 1.48678 1.51040 1.52519 Alpha virt. eigenvalues -- 1.57105 1.65115 1.68289 1.69457 1.72972 Alpha virt. eigenvalues -- 1.73783 1.77964 1.80019 1.80516 1.82453 Alpha virt. eigenvalues -- 1.84301 1.86672 1.87275 1.88368 1.89882 Alpha virt. eigenvalues -- 1.91680 1.93569 1.98036 1.99870 2.02041 Alpha virt. eigenvalues -- 2.02895 2.07587 2.09193 2.12006 2.14075 Alpha virt. eigenvalues -- 2.16148 2.18116 2.19692 2.21529 2.22831 Alpha virt. eigenvalues -- 2.23684 2.25722 2.27158 2.28583 2.30689 Alpha virt. eigenvalues -- 2.32593 2.33654 2.34999 2.37583 2.38623 Alpha virt. eigenvalues -- 2.39610 2.42677 2.43724 2.46501 2.47296 Alpha virt. eigenvalues -- 2.51794 2.56380 2.57225 2.60890 2.64470 Alpha virt. eigenvalues -- 2.70416 2.73801 2.75549 2.76775 2.78109 Alpha virt. eigenvalues -- 2.80019 2.80936 2.81554 2.83462 2.84834 Alpha virt. eigenvalues -- 2.87098 2.90102 2.91189 2.98221 3.03585 Alpha virt. eigenvalues -- 3.12038 3.20662 3.21792 3.23712 3.26766 Alpha virt. eigenvalues -- 3.27613 3.28671 3.29442 3.32884 3.35956 Alpha virt. eigenvalues -- 3.40597 3.41895 3.44015 3.44719 3.47406 Alpha virt. eigenvalues -- 3.49567 3.51091 3.52619 3.54713 3.55474 Alpha virt. eigenvalues -- 3.55955 3.58772 3.60686 3.60856 3.63581 Alpha virt. eigenvalues -- 3.65344 3.65861 3.69919 3.72940 3.73973 Alpha virt. eigenvalues -- 3.80099 3.81720 3.85854 3.90943 3.93734 Alpha virt. eigenvalues -- 4.18882 4.19708 4.21143 4.23237 4.23802 Alpha virt. eigenvalues -- 4.27818 4.31124 4.39661 4.41638 4.42206 Alpha virt. eigenvalues -- 4.46361 5.97212 6.40391 6.43798 6.49428 Alpha virt. eigenvalues -- 9.10146 9.10288 9.23259 9.27056 9.46459 Alpha virt. eigenvalues -- 11.54707 11.66538 11.74059 23.85183 23.89538 Alpha virt. eigenvalues -- 23.96518 23.99484 24.01474 24.04308 66.89336 Alpha virt. eigenvalues -- 141.47443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760092 0.238875 0.013398 -0.053232 0.042559 -0.024320 2 Si 0.238875 11.528281 0.298083 -0.063198 -0.042727 0.001743 3 C 0.013398 0.298083 5.728630 0.093139 -0.066389 0.012086 4 C -0.053232 -0.063198 0.093139 5.300828 0.124893 -0.032582 5 C 0.042559 -0.042727 -0.066389 0.124893 5.383185 0.399298 6 H -0.024320 0.001743 0.012086 -0.032582 0.399298 0.608648 7 H -0.081675 0.018635 -0.009803 -0.049469 0.463640 -0.040313 8 H -0.008158 0.014240 -0.069963 0.453475 -0.054669 -0.008795 9 H 0.018781 0.003646 -0.018953 0.396443 -0.042564 -0.000687 10 H -0.015124 -0.006738 0.400792 -0.056120 0.020101 -0.000147 11 H 0.000939 -0.034182 0.383690 -0.018320 0.013601 -0.000185 12 F 0.049143 0.290571 0.017327 -0.008192 -0.025362 -0.000070 13 C -0.029593 0.267970 -0.077031 0.070930 -0.017281 -0.000994 14 C 0.043116 -0.112722 -0.003741 0.004156 -0.016822 -0.000152 15 H -0.001453 -0.002856 -0.000628 -0.000457 -0.000465 0.000001 16 H 0.000503 0.007054 0.000733 0.000306 -0.000077 -0.000000 17 H -0.005026 0.000127 -0.002008 -0.000490 0.001965 0.000007 18 H -0.000502 -0.031386 -0.010975 0.001057 0.001517 0.000008 19 H -0.000942 0.001360 0.007495 -0.006357 -0.001739 0.000031 20 H 0.396433 -0.029301 -0.001256 0.014098 -0.015596 -0.001321 21 H 0.374116 -0.010442 -0.014366 0.013481 -0.035662 -0.012364 7 8 9 10 11 12 1 C -0.081675 -0.008158 0.018781 -0.015124 0.000939 0.049143 2 Si 0.018635 0.014240 0.003646 -0.006738 -0.034182 0.290571 3 C -0.009803 -0.069963 -0.018953 0.400792 0.383690 0.017327 4 C -0.049469 0.453475 0.396443 -0.056120 -0.018320 -0.008192 5 C 0.463640 -0.054669 -0.042564 0.020101 0.013601 -0.025362 6 H -0.040313 -0.008795 -0.000687 -0.000147 -0.000185 -0.000070 7 H 0.588112 0.007969 -0.007858 0.000811 -0.000248 -0.000644 8 H 0.007969 0.604664 -0.040342 0.007608 -0.010857 -0.000153 9 H -0.007858 -0.040342 0.604958 -0.011572 -0.000634 -0.000045 10 H 0.000811 0.007608 -0.011572 0.563131 -0.030106 -0.001515 11 H -0.000248 -0.010857 -0.000634 -0.030106 0.575201 0.000663 12 F -0.000644 -0.000153 -0.000045 -0.001515 0.000663 9.253033 13 C 0.000836 -0.001127 -0.001449 -0.001250 0.001444 -0.023515 14 C -0.000692 -0.000120 0.000349 -0.001711 0.002839 -0.020150 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003302 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000030 0.001414 -0.003728 19 H 0.000000 0.000170 0.000022 0.000038 0.000435 0.002371 20 H -0.008449 -0.000140 -0.000178 0.000020 0.000007 -0.002580 21 H 0.007518 0.001018 -0.000134 -0.000136 -0.000177 0.000627 13 14 15 16 17 18 1 C -0.029593 0.043116 -0.001453 0.000503 -0.005026 -0.000502 2 Si 0.267970 -0.112722 -0.002856 0.007054 0.000127 -0.031386 3 C -0.077031 -0.003741 -0.000628 0.000733 -0.002008 -0.010975 4 C 0.070930 0.004156 -0.000457 0.000306 -0.000490 0.001057 5 C -0.017281 -0.016822 -0.000465 -0.000077 0.001965 0.001517 6 H -0.000994 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001127 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001250 -0.001711 0.000006 0.000004 0.000001 0.000030 11 H 0.001444 0.002839 0.000005 -0.000016 0.000015 0.001414 12 F -0.023515 -0.020150 0.003302 -0.000235 -0.000509 -0.003728 13 C 5.537799 0.072628 -0.069366 -0.028752 -0.045823 0.413355 14 C 0.072628 5.339479 0.445010 0.396268 0.415649 -0.026726 15 H -0.069366 0.445010 0.547973 -0.031158 -0.031763 -0.005100 16 H -0.028752 0.396268 -0.031158 0.586924 -0.032757 -0.007435 17 H -0.045823 0.415649 -0.031763 -0.032757 0.577179 0.007490 18 H 0.413355 -0.026726 -0.005100 -0.007435 0.007490 0.572262 19 H 0.377877 -0.039603 0.007425 -0.007832 -0.005879 -0.035210 20 H -0.004170 0.001966 0.000073 0.000009 -0.000204 -0.000100 21 H 0.009813 -0.002919 0.000086 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000942 0.396433 0.374116 2 Si 0.001360 -0.029301 -0.010442 3 C 0.007495 -0.001256 -0.014366 4 C -0.006357 0.014098 0.013481 5 C -0.001739 -0.015596 -0.035662 6 H 0.000031 -0.001321 -0.012364 7 H 0.000000 -0.008449 0.007518 8 H 0.000170 -0.000140 0.001018 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000435 0.000007 -0.000177 12 F 0.002371 -0.002580 0.000627 13 C 0.377877 -0.004170 0.009813 14 C -0.039603 0.001966 -0.002919 15 H 0.007425 0.000073 0.000086 16 H -0.007832 0.000009 -0.000100 17 H -0.005879 -0.000204 0.000594 18 H -0.035210 -0.000100 -0.000046 19 H 0.579641 0.000100 -0.000066 20 H 0.000100 0.561066 -0.031820 21 H -0.000066 -0.031820 0.577969 Mulliken charges: 1 1 C -0.717931 2 Si 1.662966 3 C -0.680259 4 C -0.184390 5 C -0.131404 6 H 0.100108 7 H 0.111616 8 H 0.105110 9 H 0.100220 10 H 0.131876 11 H 0.114473 12 F -0.530339 13 C -0.452303 14 C -0.496104 15 H 0.139357 16 H 0.116560 17 H 0.121416 18 H 0.124015 19 H 0.120662 20 H 0.121344 21 H 0.123009 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473579 2 Si 1.662966 3 C -0.433911 4 C 0.020940 5 C 0.080320 12 F -0.530339 13 C -0.207626 14 C -0.118771 APT charges: 1 1 C -0.294184 2 Si 1.581352 3 C -0.291315 4 C 0.115327 5 C 0.120504 6 H -0.059604 7 H -0.039953 8 H -0.044884 9 H -0.054456 10 H -0.019728 11 H -0.002943 12 F -0.695737 13 C -0.276836 14 C 0.091165 15 H -0.007641 16 H -0.046773 17 H -0.015195 18 H -0.026066 19 H -0.013869 20 H -0.008633 21 H -0.010531 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313348 2 Si 1.581352 3 C -0.313986 4 C 0.015987 5 C 0.020947 12 F -0.695737 13 C -0.316771 14 C 0.021556 Electronic spatial extent (au): = 1312.7773 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3909 Y= 0.5045 Z= -1.7653 Tot= 1.8771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2801 YY= -57.9119 ZZ= -60.6560 XY= 0.3455 XZ= -1.9462 YZ= 1.3239 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3359 YY= 0.7041 ZZ= -2.0400 XY= 0.3455 XZ= -1.9462 YZ= 1.3239 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0828 YYY= -6.4673 ZZZ= 4.9993 XYY= 2.1197 XXY= -3.2715 XXZ= 4.4475 XZZ= -1.2371 YZZ= 2.0592 YYZ= 3.1053 XYZ= 2.4092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4358 YYYY= -363.4180 ZZZZ= -288.9885 XXXY= -7.3255 XXXZ= 3.8572 YYYX= -6.3018 YYYZ= -8.9372 ZZZX= 2.1635 ZZZY= -3.1491 XXYY= -256.2383 XXZZ= -242.1033 YYZZ= -107.1672 XXYZ= -5.0668 YYXZ= 1.6265 ZZXY= 1.3754 N-N= 4.849291667541D+02 E-N=-2.446207307319D+03 KE= 6.240393582045D+02 Exact polarizability: 108.068 0.772 88.511 -0.623 2.809 80.897 Approx polarizability: 132.835 -0.454 124.780 -0.194 0.464 122.100 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004737 -0.000004671 0.000018237 2 14 0.000012448 -0.000003512 -0.000075887 3 6 -0.000019795 -0.000014546 0.000056068 4 6 0.000026704 0.000004378 -0.000010354 5 6 0.000007585 -0.000021122 0.000021510 6 1 -0.000000586 -0.000002506 0.000004922 7 1 0.000001743 -0.000005929 0.000000645 8 1 0.000008896 0.000001380 0.000000460 9 1 0.000001620 0.000002097 -0.000007459 10 1 -0.000001204 0.000009635 0.000010183 11 1 -0.000006703 -0.000008995 0.000011725 12 9 -0.000093973 0.000013155 -0.000017395 13 6 0.000023708 0.000012893 -0.000016543 14 6 0.000024546 0.000010580 -0.000002901 15 1 0.000000819 0.000001282 0.000000424 16 1 0.000002767 0.000000986 0.000000803 17 1 0.000002418 0.000001348 -0.000000327 18 1 0.000002562 0.000001917 -0.000002528 19 1 0.000002895 0.000002745 -0.000001442 20 1 0.000000768 -0.000005249 0.000004810 21 1 -0.000001958 0.000004134 0.000005051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093973 RMS 0.000019401 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9479961345 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000049 -0.000000 0.000085 Rot= 1.000000 0.000003 -0.000005 0.000001 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034856977 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51639089D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.91D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64782 -10.17196 -10.17098 -10.16601 Alpha occ. eigenvalues -- -10.16087 -10.15277 -10.15259 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63661 -3.63589 -1.16473 -0.80776 -0.76046 Alpha occ. eigenvalues -- -0.71201 -0.65207 -0.62029 -0.57008 -0.51458 Alpha occ. eigenvalues -- -0.47206 -0.46750 -0.44925 -0.44090 -0.43051 Alpha occ. eigenvalues -- -0.41326 -0.40904 -0.39084 -0.37100 -0.36564 Alpha occ. eigenvalues -- -0.35566 -0.35474 -0.34006 -0.33071 -0.28830 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00748 0.00508 0.01396 0.01890 0.03328 Alpha virt. eigenvalues -- 0.03656 0.04071 0.05095 0.05548 0.05894 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08215 0.08566 0.08833 Alpha virt. eigenvalues -- 0.09910 0.10346 0.10760 0.11359 0.11569 Alpha virt. eigenvalues -- 0.11923 0.12470 0.12825 0.13471 0.14438 Alpha virt. eigenvalues -- 0.14668 0.15243 0.15686 0.16230 0.16398 Alpha virt. eigenvalues -- 0.17195 0.18169 0.20077 0.20543 0.20811 Alpha virt. eigenvalues -- 0.21161 0.22852 0.22942 0.24351 0.24926 Alpha virt. eigenvalues -- 0.25708 0.26262 0.26757 0.28078 0.29533 Alpha virt. eigenvalues -- 0.30326 0.30514 0.30930 0.32903 0.33449 Alpha virt. eigenvalues -- 0.33974 0.35518 0.36196 0.36942 0.37659 Alpha virt. eigenvalues -- 0.39801 0.41180 0.42061 0.42230 0.43496 Alpha virt. eigenvalues -- 0.44434 0.46188 0.46707 0.47221 0.48901 Alpha virt. eigenvalues -- 0.51200 0.51342 0.52135 0.54728 0.55192 Alpha virt. eigenvalues -- 0.55731 0.57301 0.58160 0.60249 0.60993 Alpha virt. eigenvalues -- 0.62147 0.62993 0.63685 0.63856 0.65068 Alpha virt. eigenvalues -- 0.66339 0.67075 0.67315 0.70551 0.70847 Alpha virt. eigenvalues -- 0.71906 0.72295 0.73421 0.74251 0.75118 Alpha virt. eigenvalues -- 0.75444 0.76400 0.77436 0.80273 0.80930 Alpha virt. eigenvalues -- 0.83223 0.85876 0.86581 0.88233 0.89277 Alpha virt. eigenvalues -- 0.92230 0.94066 0.95511 0.97461 0.98429 Alpha virt. eigenvalues -- 1.03984 1.05359 1.06689 1.08568 1.09041 Alpha virt. eigenvalues -- 1.13132 1.14712 1.15542 1.18224 1.18969 Alpha virt. eigenvalues -- 1.23309 1.23900 1.25433 1.27065 1.28452 Alpha virt. eigenvalues -- 1.29374 1.31077 1.32929 1.35476 1.36862 Alpha virt. eigenvalues -- 1.38138 1.38586 1.39944 1.43546 1.44087 Alpha virt. eigenvalues -- 1.46129 1.47670 1.48676 1.51030 1.52497 Alpha virt. eigenvalues -- 1.57144 1.65106 1.68295 1.69508 1.72956 Alpha virt. eigenvalues -- 1.73781 1.77940 1.80030 1.80563 1.82403 Alpha virt. eigenvalues -- 1.84281 1.86712 1.87275 1.88375 1.89870 Alpha virt. eigenvalues -- 1.91683 1.93556 1.98011 1.99897 2.02095 Alpha virt. eigenvalues -- 2.02922 2.07620 2.09221 2.11999 2.14089 Alpha virt. eigenvalues -- 2.16149 2.18092 2.19676 2.21568 2.22874 Alpha virt. eigenvalues -- 2.23703 2.25781 2.27137 2.28573 2.30697 Alpha virt. eigenvalues -- 2.32567 2.33634 2.35018 2.37578 2.38644 Alpha virt. eigenvalues -- 2.39596 2.42714 2.43676 2.46514 2.47302 Alpha virt. eigenvalues -- 2.51827 2.56447 2.57166 2.60908 2.64467 Alpha virt. eigenvalues -- 2.70411 2.73789 2.75541 2.76778 2.78106 Alpha virt. eigenvalues -- 2.80005 2.80957 2.81530 2.83502 2.84830 Alpha virt. eigenvalues -- 2.87127 2.90138 2.91231 2.98230 3.03616 Alpha virt. eigenvalues -- 3.12022 3.20628 3.21822 3.23701 3.26793 Alpha virt. eigenvalues -- 3.27658 3.28669 3.29475 3.32944 3.35987 Alpha virt. eigenvalues -- 3.40587 3.41873 3.44024 3.44742 3.47414 Alpha virt. eigenvalues -- 3.49565 3.51066 3.52584 3.54727 3.55484 Alpha virt. eigenvalues -- 3.55876 3.58779 3.60673 3.60851 3.63625 Alpha virt. eigenvalues -- 3.65353 3.65864 3.69920 3.72955 3.73940 Alpha virt. eigenvalues -- 3.80073 3.81744 3.85879 3.90911 3.93757 Alpha virt. eigenvalues -- 4.18922 4.19718 4.21146 4.23239 4.23791 Alpha virt. eigenvalues -- 4.27791 4.31064 4.39680 4.41633 4.42214 Alpha virt. eigenvalues -- 4.46358 5.97244 6.40390 6.43815 6.49442 Alpha virt. eigenvalues -- 9.10157 9.10304 9.23281 9.27081 9.46474 Alpha virt. eigenvalues -- 11.54719 11.66582 11.74022 23.85181 23.89528 Alpha virt. eigenvalues -- 23.96533 23.99474 24.01471 24.04342 66.89353 Alpha virt. eigenvalues -- 141.47478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762169 0.238591 0.014924 -0.054189 0.041924 -0.024074 2 Si 0.238591 11.530284 0.297356 -0.063339 -0.042915 0.001733 3 C 0.014924 0.297356 5.730579 0.092457 -0.067568 0.012231 4 C -0.054189 -0.063339 0.092457 5.301361 0.125797 -0.032648 5 C 0.041924 -0.042915 -0.067568 0.125797 5.383129 0.399002 6 H -0.024074 0.001733 0.012231 -0.032648 0.399002 0.608632 7 H -0.081830 0.018610 -0.009831 -0.049604 0.464097 -0.040304 8 H -0.008315 0.014380 -0.070086 0.453321 -0.054426 -0.008743 9 H 0.018768 0.003689 -0.018810 0.396383 -0.042677 -0.000710 10 H -0.015364 -0.006442 0.400827 -0.056448 0.020317 -0.000147 11 H 0.000970 -0.034245 0.383701 -0.018179 0.013601 -0.000186 12 F 0.049345 0.290364 0.017281 -0.008185 -0.025379 -0.000070 13 C -0.030516 0.268008 -0.077778 0.071114 -0.016971 -0.001002 14 C 0.042945 -0.112769 -0.003721 0.004094 -0.016728 -0.000152 15 H -0.001438 -0.002848 -0.000615 -0.000459 -0.000470 0.000001 16 H 0.000495 0.007074 0.000724 0.000307 -0.000076 -0.000000 17 H -0.005017 0.000100 -0.001995 -0.000488 0.001960 0.000007 18 H -0.000492 -0.031472 -0.010867 0.001010 0.001539 0.000008 19 H -0.000854 0.001319 0.007499 -0.006309 -0.001799 0.000031 20 H 0.396483 -0.029292 -0.001312 0.014205 -0.015730 -0.001316 21 H 0.373883 -0.010554 -0.014221 0.013273 -0.035234 -0.012372 7 8 9 10 11 12 1 C -0.081830 -0.008315 0.018768 -0.015364 0.000970 0.049345 2 Si 0.018610 0.014380 0.003689 -0.006442 -0.034245 0.290364 3 C -0.009831 -0.070086 -0.018810 0.400827 0.383701 0.017281 4 C -0.049604 0.453321 0.396383 -0.056448 -0.018179 -0.008185 5 C 0.464097 -0.054426 -0.042677 0.020317 0.013601 -0.025379 6 H -0.040304 -0.008743 -0.000710 -0.000147 -0.000186 -0.000070 7 H 0.587917 0.007963 -0.007810 0.000817 -0.000244 -0.000658 8 H 0.007963 0.604579 -0.040321 0.007620 -0.010754 -0.000156 9 H -0.007810 -0.040321 0.604941 -0.011508 -0.000704 -0.000046 10 H 0.000817 0.007620 -0.011508 0.562954 -0.030072 -0.001579 11 H -0.000244 -0.010754 -0.000704 -0.030072 0.575041 0.000676 12 F -0.000658 -0.000156 -0.000046 -0.001579 0.000676 9.253372 13 C 0.000843 -0.001128 -0.001458 -0.001268 0.001490 -0.023491 14 C -0.000692 -0.000123 0.000347 -0.001718 0.002807 -0.020223 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003293 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000028 0.001403 -0.003717 19 H 0.000001 0.000171 0.000022 0.000037 0.000431 0.002362 20 H -0.008452 -0.000139 -0.000178 0.000020 0.000007 -0.002620 21 H 0.007507 0.001007 -0.000134 -0.000136 -0.000176 0.000633 13 14 15 16 17 18 1 C -0.030516 0.042945 -0.001438 0.000495 -0.005017 -0.000492 2 Si 0.268008 -0.112769 -0.002848 0.007074 0.000100 -0.031472 3 C -0.077778 -0.003721 -0.000615 0.000724 -0.001995 -0.010867 4 C 0.071114 0.004094 -0.000459 0.000307 -0.000488 0.001010 5 C -0.016971 -0.016728 -0.000470 -0.000076 0.001960 0.001539 6 H -0.001002 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000843 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001128 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001458 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001268 -0.001718 0.000006 0.000004 0.000001 0.000028 11 H 0.001490 0.002807 0.000005 -0.000015 0.000015 0.001403 12 F -0.023491 -0.020223 0.003293 -0.000234 -0.000507 -0.003717 13 C 5.538017 0.072953 -0.069288 -0.028793 -0.045757 0.413457 14 C 0.072953 5.339363 0.444912 0.396289 0.415629 -0.026810 15 H -0.069288 0.444912 0.547972 -0.031152 -0.031759 -0.005089 16 H -0.028793 0.396289 -0.031152 0.586880 -0.032746 -0.007442 17 H -0.045757 0.415629 -0.031759 -0.032746 0.577101 0.007487 18 H 0.413457 -0.026810 -0.005089 -0.007442 0.007487 0.572234 19 H 0.377921 -0.039662 0.007422 -0.007817 -0.005888 -0.035217 20 H -0.004177 0.001977 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009830 -0.002910 0.000086 -0.000100 0.000593 -0.000047 19 20 21 1 C -0.000854 0.396483 0.373883 2 Si 0.001319 -0.029292 -0.010554 3 C 0.007499 -0.001312 -0.014221 4 C -0.006309 0.014205 0.013273 5 C -0.001799 -0.015730 -0.035234 6 H 0.000031 -0.001316 -0.012372 7 H 0.000001 -0.008452 0.007507 8 H 0.000171 -0.000139 0.001007 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000431 0.000007 -0.000176 12 F 0.002362 -0.002620 0.000633 13 C 0.377921 -0.004177 0.009830 14 C -0.039662 0.001977 -0.002910 15 H 0.007422 0.000073 0.000086 16 H -0.007817 0.000009 -0.000100 17 H -0.005888 -0.000202 0.000593 18 H -0.035217 -0.000100 -0.000047 19 H 0.579612 0.000100 -0.000067 20 H 0.000100 0.561047 -0.031811 21 H -0.000067 -0.031811 0.577994 Mulliken charges: 1 1 C -0.718409 2 Si 1.662367 3 C -0.680778 4 C -0.183474 5 C -0.131393 6 H 0.100079 7 H 0.111660 8 H 0.105082 9 H 0.100204 10 H 0.132049 11 H 0.114427 12 F -0.530460 13 C -0.452007 14 C -0.495807 15 H 0.139340 16 H 0.116594 17 H 0.121450 18 H 0.124027 19 H 0.120686 20 H 0.121409 21 H 0.122955 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474046 2 Si 1.662367 3 C -0.434302 4 C 0.021812 5 C 0.080346 12 F -0.530460 13 C -0.207294 14 C -0.118423 APT charges: 1 1 C -0.294161 2 Si 1.580965 3 C -0.291056 4 C 0.115201 5 C 0.120421 6 H -0.059619 7 H -0.039899 8 H -0.044821 9 H -0.054509 10 H -0.019825 11 H -0.002889 12 F -0.695563 13 C -0.276790 14 C 0.091111 15 H -0.007633 16 H -0.046731 17 H -0.015145 18 H -0.026069 19 H -0.013805 20 H -0.008691 21 H -0.010493 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313345 2 Si 1.580965 3 C -0.313769 4 C 0.015872 5 C 0.020902 12 F -0.695563 13 C -0.316664 14 C 0.021602 Electronic spatial extent (au): = 1312.7289 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3846 Y= 0.5042 Z= -1.7685 Tot= 1.8788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2680 YY= -57.9134 ZZ= -60.6568 XY= 0.3444 XZ= -1.9453 YZ= 1.3251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3447 YY= 0.6993 ZZ= -2.0441 XY= 0.3444 XZ= -1.9453 YZ= 1.3251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0953 YYY= -6.4675 ZZZ= 4.9864 XYY= 2.1210 XXY= -3.2694 XXZ= 4.4370 XZZ= -1.2320 YZZ= 2.0563 YYZ= 3.0856 XYZ= 2.4015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4188 YYYY= -363.3606 ZZZZ= -288.9659 XXXY= -7.4699 XXXZ= 4.0744 YYYX= -6.4473 YYYZ= -8.8968 ZZZX= 2.3753 ZZZY= -3.1395 XXYY= -256.2431 XXZZ= -242.0911 YYZZ= -107.1444 XXYZ= -5.0476 YYXZ= 1.7145 ZZXY= 1.3410 N-N= 4.849479961345D+02 E-N=-2.446245608897D+03 KE= 6.240395011946D+02 Exact polarizability: 108.083 0.786 88.508 -0.643 2.803 80.902 Approx polarizability: 132.860 -0.437 124.773 -0.225 0.458 122.104 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005073 0.000004127 -0.000017927 2 14 -0.000011898 0.000002484 0.000075850 3 6 0.000019365 0.000011156 -0.000057795 4 6 -0.000026521 -0.000005321 0.000010067 5 6 -0.000008914 0.000020596 -0.000021362 6 1 0.000000392 0.000000905 -0.000004208 7 1 -0.000001801 0.000004373 -0.000001596 8 1 -0.000008712 -0.000001456 -0.000000333 9 1 -0.000000605 -0.000002828 0.000006361 10 1 0.000003103 -0.000008664 -0.000014640 11 1 0.000006975 0.000011604 -0.000010151 12 9 0.000093929 -0.000013863 0.000016911 13 6 -0.000024269 -0.000012198 0.000017010 14 6 -0.000024566 -0.000008970 0.000004165 15 1 -0.000001137 -0.000000607 0.000000262 16 1 -0.000002398 0.000000982 -0.000000226 17 1 -0.000002881 -0.000000579 0.000001643 18 1 -0.000001967 -0.000000401 0.000002044 19 1 -0.000002436 -0.000001231 0.000001306 20 1 -0.000001680 0.000004246 -0.000003885 21 1 0.000001094 -0.000004355 -0.000003496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093929 RMS 0.000019432 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9668760549 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000011 0.000020 -0.000062 Rot= 1.000000 -0.000004 -0.000001 0.000002 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034856971 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51719493D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64792 -10.17197 -10.17099 -10.16598 Alpha occ. eigenvalues -- -10.16080 -10.15277 -10.15259 -5.27930 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63588 -1.16482 -0.80775 -0.76045 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62025 -0.57007 -0.51463 Alpha occ. eigenvalues -- -0.47208 -0.46751 -0.44925 -0.44093 -0.43054 Alpha occ. eigenvalues -- -0.41331 -0.40906 -0.39088 -0.37100 -0.36563 Alpha occ. eigenvalues -- -0.35565 -0.35475 -0.34008 -0.33070 -0.28825 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00750 0.00509 0.01397 0.01889 0.03326 Alpha virt. eigenvalues -- 0.03661 0.04073 0.05092 0.05547 0.05897 Alpha virt. eigenvalues -- 0.06266 0.07217 0.08213 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09915 0.10345 0.10759 0.11366 0.11569 Alpha virt. eigenvalues -- 0.11925 0.12471 0.12821 0.13473 0.14439 Alpha virt. eigenvalues -- 0.14673 0.15239 0.15688 0.16232 0.16399 Alpha virt. eigenvalues -- 0.17199 0.18179 0.20082 0.20542 0.20805 Alpha virt. eigenvalues -- 0.21159 0.22851 0.22933 0.24351 0.24932 Alpha virt. eigenvalues -- 0.25707 0.26262 0.26758 0.28079 0.29528 Alpha virt. eigenvalues -- 0.30319 0.30515 0.30927 0.32898 0.33454 Alpha virt. eigenvalues -- 0.33967 0.35532 0.36197 0.36944 0.37658 Alpha virt. eigenvalues -- 0.39796 0.41176 0.42053 0.42227 0.43500 Alpha virt. eigenvalues -- 0.44435 0.46188 0.46719 0.47211 0.48906 Alpha virt. eigenvalues -- 0.51211 0.51350 0.52137 0.54726 0.55180 Alpha virt. eigenvalues -- 0.55721 0.57299 0.58157 0.60242 0.60994 Alpha virt. eigenvalues -- 0.62148 0.63006 0.63684 0.63859 0.65075 Alpha virt. eigenvalues -- 0.66351 0.67075 0.67318 0.70555 0.70852 Alpha virt. eigenvalues -- 0.71900 0.72298 0.73426 0.74245 0.75118 Alpha virt. eigenvalues -- 0.75436 0.76412 0.77456 0.80259 0.80938 Alpha virt. eigenvalues -- 0.83226 0.85851 0.86576 0.88217 0.89271 Alpha virt. eigenvalues -- 0.92247 0.94063 0.95542 0.97468 0.98437 Alpha virt. eigenvalues -- 1.04019 1.05344 1.06675 1.08570 1.09045 Alpha virt. eigenvalues -- 1.13130 1.14732 1.15514 1.18224 1.18957 Alpha virt. eigenvalues -- 1.23328 1.23894 1.25446 1.27061 1.28439 Alpha virt. eigenvalues -- 1.29371 1.31076 1.32948 1.35474 1.36874 Alpha virt. eigenvalues -- 1.38140 1.38580 1.39952 1.43569 1.44092 Alpha virt. eigenvalues -- 1.46143 1.47666 1.48672 1.51052 1.52511 Alpha virt. eigenvalues -- 1.57129 1.65109 1.68300 1.69481 1.72959 Alpha virt. eigenvalues -- 1.73780 1.77960 1.80041 1.80536 1.82428 Alpha virt. eigenvalues -- 1.84303 1.86697 1.87267 1.88379 1.89882 Alpha virt. eigenvalues -- 1.91681 1.93549 1.98009 1.99904 2.02064 Alpha virt. eigenvalues -- 2.02913 2.07606 2.09215 2.12036 2.14084 Alpha virt. eigenvalues -- 2.16142 2.18101 2.19693 2.21550 2.22853 Alpha virt. eigenvalues -- 2.23694 2.25758 2.27149 2.28574 2.30700 Alpha virt. eigenvalues -- 2.32579 2.33661 2.35014 2.37580 2.38638 Alpha virt. eigenvalues -- 2.39610 2.42700 2.43708 2.46526 2.47268 Alpha virt. eigenvalues -- 2.51820 2.56431 2.57191 2.60903 2.64467 Alpha virt. eigenvalues -- 2.70421 2.73795 2.75553 2.76791 2.78108 Alpha virt. eigenvalues -- 2.80014 2.80949 2.81535 2.83488 2.84836 Alpha virt. eigenvalues -- 2.87121 2.90126 2.91217 2.98233 3.03610 Alpha virt. eigenvalues -- 3.12037 3.20662 3.21819 3.23705 3.26832 Alpha virt. eigenvalues -- 3.27636 3.28643 3.29449 3.32913 3.35988 Alpha virt. eigenvalues -- 3.40620 3.41901 3.44031 3.44728 3.47429 Alpha virt. eigenvalues -- 3.49578 3.51081 3.52599 3.54714 3.55481 Alpha virt. eigenvalues -- 3.55913 3.58774 3.60677 3.60848 3.63609 Alpha virt. eigenvalues -- 3.65347 3.65873 3.69917 3.72947 3.73966 Alpha virt. eigenvalues -- 3.80088 3.81738 3.85870 3.90916 3.93751 Alpha virt. eigenvalues -- 4.18906 4.19722 4.21148 4.23257 4.23776 Alpha virt. eigenvalues -- 4.27801 4.31095 4.39683 4.41645 4.42211 Alpha virt. eigenvalues -- 4.46361 5.97236 6.40386 6.43801 6.49433 Alpha virt. eigenvalues -- 9.10148 9.10291 9.23272 9.27056 9.46465 Alpha virt. eigenvalues -- 11.54730 11.66591 11.74044 23.85185 23.89538 Alpha virt. eigenvalues -- 23.96531 23.99479 24.01470 24.04337 66.89340 Alpha virt. eigenvalues -- 141.47475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761189 0.238855 0.014566 -0.053972 0.042285 -0.024122 2 Si 0.238855 11.528737 0.297725 -0.063294 -0.042862 0.001720 3 C 0.014566 0.297725 5.729100 0.093197 -0.067420 0.012157 4 C -0.053972 -0.063294 0.093197 5.300909 0.125850 -0.032583 5 C 0.042285 -0.042862 -0.067420 0.125850 5.382602 0.399062 6 H -0.024122 0.001720 0.012157 -0.032583 0.399062 0.608648 7 H -0.081835 0.018673 -0.009814 -0.049599 0.463961 -0.040306 8 H -0.008270 0.014357 -0.070045 0.453389 -0.054542 -0.008764 9 H 0.018820 0.003644 -0.018907 0.396447 -0.042657 -0.000703 10 H -0.015269 -0.006573 0.400826 -0.056254 0.020193 -0.000147 11 H 0.000957 -0.034232 0.383673 -0.018254 0.013625 -0.000186 12 F 0.049204 0.290528 0.017307 -0.008236 -0.025332 -0.000070 13 C -0.030224 0.268101 -0.077138 0.070864 -0.017010 -0.001000 14 C 0.043011 -0.112712 -0.003772 0.004086 -0.016653 -0.000150 15 H -0.001459 -0.002831 -0.000620 -0.000457 -0.000478 0.000001 16 H 0.000500 0.007095 0.000733 0.000305 -0.000074 -0.000000 17 H -0.005022 0.000110 -0.002002 -0.000484 0.001948 0.000007 18 H -0.000478 -0.031319 -0.010899 0.001005 0.001534 0.000008 19 H -0.000938 0.001292 0.007421 -0.006269 -0.001811 0.000031 20 H 0.396410 -0.029317 -0.001312 0.014197 -0.015614 -0.001331 21 H 0.373931 -0.010355 -0.014299 0.013277 -0.035366 -0.012359 7 8 9 10 11 12 1 C -0.081835 -0.008270 0.018820 -0.015269 0.000957 0.049204 2 Si 0.018673 0.014357 0.003644 -0.006573 -0.034232 0.290528 3 C -0.009814 -0.070045 -0.018907 0.400826 0.383673 0.017307 4 C -0.049599 0.453389 0.396447 -0.056254 -0.018254 -0.008236 5 C 0.463961 -0.054542 -0.042657 0.020193 0.013625 -0.025332 6 H -0.040306 -0.008764 -0.000703 -0.000147 -0.000186 -0.000070 7 H 0.587986 0.007967 -0.007823 0.000814 -0.000246 -0.000655 8 H 0.007967 0.604616 -0.040328 0.007613 -0.010814 -0.000155 9 H -0.007823 -0.040328 0.604944 -0.011540 -0.000665 -0.000046 10 H 0.000814 0.007613 -0.011540 0.563070 -0.030094 -0.001549 11 H -0.000246 -0.010814 -0.000665 -0.030094 0.575146 0.000669 12 F -0.000655 -0.000155 -0.000046 -0.001549 0.000669 9.253039 13 C 0.000839 -0.001127 -0.001450 -0.001250 0.001464 -0.023364 14 C -0.000697 -0.000127 0.000349 -0.001722 0.002834 -0.020200 15 H 0.000004 0.000003 0.000000 0.000006 0.000005 0.003318 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000504 18 H 0.000003 0.000057 -0.000001 0.000029 0.001413 -0.003703 19 H 0.000001 0.000171 0.000022 0.000037 0.000430 0.002355 20 H -0.008434 -0.000139 -0.000179 0.000021 0.000007 -0.002599 21 H 0.007514 0.001017 -0.000134 -0.000136 -0.000177 0.000630 13 14 15 16 17 18 1 C -0.030224 0.043011 -0.001459 0.000500 -0.005022 -0.000478 2 Si 0.268101 -0.112712 -0.002831 0.007095 0.000110 -0.031319 3 C -0.077138 -0.003772 -0.000620 0.000733 -0.002002 -0.010899 4 C 0.070864 0.004086 -0.000457 0.000305 -0.000484 0.001005 5 C -0.017010 -0.016653 -0.000478 -0.000074 0.001948 0.001534 6 H -0.001000 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000697 0.000004 -0.000000 0.000006 0.000003 8 H -0.001127 -0.000127 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001250 -0.001722 0.000006 0.000004 0.000001 0.000029 11 H 0.001464 0.002834 0.000005 -0.000015 0.000015 0.001413 12 F -0.023364 -0.020200 0.003318 -0.000234 -0.000504 -0.003703 13 C 5.537394 0.072992 -0.069576 -0.028679 -0.045697 0.413252 14 C 0.072992 5.339117 0.445145 0.396135 0.415640 -0.026772 15 H -0.069576 0.445145 0.547986 -0.031154 -0.031773 -0.005026 16 H -0.028679 0.396135 -0.031154 0.586895 -0.032733 -0.007510 17 H -0.045697 0.415640 -0.031773 -0.032733 0.577084 0.007486 18 H 0.413252 -0.026772 -0.005026 -0.007510 0.007486 0.572308 19 H 0.378087 -0.039591 0.007423 -0.007747 -0.005963 -0.035221 20 H -0.004156 0.001980 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009792 -0.002959 0.000088 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000938 0.396410 0.373931 2 Si 0.001292 -0.029317 -0.010355 3 C 0.007421 -0.001312 -0.014299 4 C -0.006269 0.014197 0.013277 5 C -0.001811 -0.015614 -0.035366 6 H 0.000031 -0.001331 -0.012359 7 H 0.000001 -0.008434 0.007514 8 H 0.000171 -0.000139 0.001017 9 H 0.000022 -0.000179 -0.000134 10 H 0.000037 0.000021 -0.000136 11 H 0.000430 0.000007 -0.000177 12 F 0.002355 -0.002599 0.000630 13 C 0.378087 -0.004156 0.009792 14 C -0.039591 0.001980 -0.002959 15 H 0.007423 0.000073 0.000088 16 H -0.007747 0.000009 -0.000100 17 H -0.005963 -0.000203 0.000594 18 H -0.035221 -0.000100 -0.000046 19 H 0.579521 0.000101 -0.000061 20 H 0.000101 0.561068 -0.031814 21 H -0.000061 -0.031814 0.577995 Mulliken charges: 1 1 C -0.718139 2 Si 1.662661 3 C -0.680478 4 C -0.184125 5 C -0.131241 6 H 0.100086 7 H 0.111644 8 H 0.105112 9 H 0.100206 10 H 0.131920 11 H 0.114444 12 F -0.530402 13 C -0.452116 14 C -0.495936 15 H 0.139323 16 H 0.116574 17 H 0.121480 18 H 0.123977 19 H 0.120710 20 H 0.121334 21 H 0.122967 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473839 2 Si 1.662661 3 C -0.434114 4 C 0.021193 5 C 0.080490 12 F -0.530402 13 C -0.207428 14 C -0.118560 APT charges: 1 1 C -0.294250 2 Si 1.581314 3 C -0.291249 4 C 0.115267 5 C 0.120457 6 H -0.059628 7 H -0.039903 8 H -0.044849 9 H -0.054484 10 H -0.019749 11 H -0.002911 12 F -0.695650 13 C -0.276929 14 C 0.091095 15 H -0.007581 16 H -0.046740 17 H -0.015179 18 H -0.026044 19 H -0.013822 20 H -0.008627 21 H -0.010537 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313415 2 Si 1.581314 3 C -0.313909 4 C 0.015934 5 C 0.020925 12 F -0.695650 13 C -0.316795 14 C 0.021596 Electronic spatial extent (au): = 1312.4727 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3870 Y= 0.5037 Z= -1.7666 Tot= 1.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2755 YY= -57.9121 ZZ= -60.6573 XY= 0.3450 XZ= -1.9447 YZ= 1.3243 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3395 YY= 0.7029 ZZ= -2.0424 XY= 0.3450 XZ= -1.9447 YZ= 1.3243 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0832 YYY= -6.4692 ZZZ= 5.0040 XYY= 2.1216 XXY= -3.2737 XXZ= 4.4447 XZZ= -1.2370 YZZ= 2.0580 YYZ= 3.0964 XYZ= 2.4078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.9398 YYYY= -363.3593 ZZZZ= -289.1061 XXXY= -7.4583 XXXZ= 3.9608 YYYX= -6.4109 YYYZ= -8.8974 ZZZX= 2.3046 ZZZY= -3.1258 XXYY= -256.1495 XXZZ= -242.0535 YYZZ= -107.1633 XXYZ= -5.0317 YYXZ= 1.6595 ZZXY= 1.3378 N-N= 4.849668760549D+02 E-N=-2.446283243368D+03 KE= 6.240399824944D+02 Exact polarizability: 108.057 0.783 88.503 -0.633 2.804 80.902 Approx polarizability: 132.828 -0.442 124.769 -0.209 0.457 122.110 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026944 0.000000962 0.000020804 2 14 -0.000000449 0.000021201 -0.000036943 3 6 -0.000016785 0.000011763 0.000004924 4 6 -0.000025075 -0.000000355 0.000000223 5 6 -0.000031313 0.000006162 -0.000008233 6 1 -0.000001492 0.000000138 -0.000001999 7 1 -0.000004605 0.000000719 -0.000001408 8 1 -0.000002584 -0.000000573 -0.000000791 9 1 -0.000001870 -0.000001210 0.000000207 10 1 0.000000048 0.000002327 0.000001853 11 1 -0.000002498 -0.000000980 0.000001148 12 9 0.000036221 -0.000002248 -0.000039305 13 6 0.000042206 -0.000040133 0.000039148 14 6 0.000026492 0.000009410 -0.000000791 15 1 0.000013767 -0.000005271 -0.000008486 16 1 -0.000007306 0.000014085 -0.000007834 17 1 -0.000003936 -0.000003769 0.000013962 18 1 0.000004214 -0.000001605 0.000012087 19 1 0.000007669 -0.000010848 0.000001425 20 1 -0.000003678 -0.000003569 0.000004864 21 1 -0.000002081 0.000003794 0.000005147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042206 RMS 0.000015450 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9102541685 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000011 -0.000020 0.000062 Rot= 1.000000 0.000004 0.000001 -0.000002 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034856972 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51617039D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64782 -10.17197 -10.17100 -10.16599 Alpha occ. eigenvalues -- -10.16082 -10.15283 -10.15261 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63664 -3.63590 -1.16473 -0.80772 -0.76042 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62027 -0.57006 -0.51457 Alpha occ. eigenvalues -- -0.47205 -0.46752 -0.44923 -0.44087 -0.43050 Alpha occ. eigenvalues -- -0.41328 -0.40902 -0.39085 -0.37100 -0.36566 Alpha occ. eigenvalues -- -0.35562 -0.35470 -0.34009 -0.33068 -0.28830 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01396 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03653 0.04071 0.05095 0.05548 0.05891 Alpha virt. eigenvalues -- 0.06265 0.07219 0.08217 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09908 0.10348 0.10763 0.11359 0.11571 Alpha virt. eigenvalues -- 0.11921 0.12466 0.12825 0.13472 0.14436 Alpha virt. eigenvalues -- 0.14671 0.15241 0.15683 0.16231 0.16390 Alpha virt. eigenvalues -- 0.17196 0.18157 0.20078 0.20553 0.20806 Alpha virt. eigenvalues -- 0.21162 0.22860 0.22949 0.24351 0.24930 Alpha virt. eigenvalues -- 0.25710 0.26262 0.26760 0.28083 0.29521 Alpha virt. eigenvalues -- 0.30324 0.30512 0.30930 0.32900 0.33452 Alpha virt. eigenvalues -- 0.33970 0.35521 0.36186 0.36940 0.37658 Alpha virt. eigenvalues -- 0.39798 0.41178 0.42069 0.42242 0.43502 Alpha virt. eigenvalues -- 0.44416 0.46189 0.46701 0.47220 0.48900 Alpha virt. eigenvalues -- 0.51193 0.51341 0.52126 0.54715 0.55198 Alpha virt. eigenvalues -- 0.55730 0.57292 0.58145 0.60238 0.60988 Alpha virt. eigenvalues -- 0.62158 0.62988 0.63682 0.63861 0.65071 Alpha virt. eigenvalues -- 0.66337 0.67077 0.67323 0.70545 0.70843 Alpha virt. eigenvalues -- 0.71901 0.72297 0.73403 0.74241 0.75116 Alpha virt. eigenvalues -- 0.75451 0.76402 0.77434 0.80268 0.80927 Alpha virt. eigenvalues -- 0.83216 0.85835 0.86598 0.88241 0.89275 Alpha virt. eigenvalues -- 0.92236 0.94081 0.95527 0.97463 0.98411 Alpha virt. eigenvalues -- 1.04000 1.05335 1.06659 1.08558 1.09035 Alpha virt. eigenvalues -- 1.13118 1.14705 1.15540 1.18231 1.18942 Alpha virt. eigenvalues -- 1.23308 1.23888 1.25448 1.27062 1.28443 Alpha virt. eigenvalues -- 1.29365 1.31077 1.32946 1.35479 1.36878 Alpha virt. eigenvalues -- 1.38138 1.38569 1.39962 1.43544 1.44073 Alpha virt. eigenvalues -- 1.46123 1.47703 1.48683 1.51018 1.52506 Alpha virt. eigenvalues -- 1.57120 1.65112 1.68284 1.69484 1.72968 Alpha virt. eigenvalues -- 1.73785 1.77944 1.80008 1.80543 1.82428 Alpha virt. eigenvalues -- 1.84279 1.86686 1.87284 1.88363 1.89870 Alpha virt. eigenvalues -- 1.91682 1.93575 1.98038 1.99863 2.02070 Alpha virt. eigenvalues -- 2.02905 2.07600 2.09199 2.11968 2.14080 Alpha virt. eigenvalues -- 2.16154 2.18106 2.19674 2.21548 2.22852 Alpha virt. eigenvalues -- 2.23693 2.25745 2.27145 2.28582 2.30686 Alpha virt. eigenvalues -- 2.32581 2.33627 2.35004 2.37579 2.38629 Alpha virt. eigenvalues -- 2.39596 2.42691 2.43691 2.46488 2.47329 Alpha virt. eigenvalues -- 2.51802 2.56396 2.57200 2.60895 2.64471 Alpha virt. eigenvalues -- 2.70406 2.73794 2.75538 2.76762 2.78107 Alpha virt. eigenvalues -- 2.80010 2.80944 2.81550 2.83476 2.84828 Alpha virt. eigenvalues -- 2.87105 2.90114 2.91202 2.98218 3.03591 Alpha virt. eigenvalues -- 3.12023 3.20628 3.21795 3.23707 3.26727 Alpha virt. eigenvalues -- 3.27634 3.28697 3.29469 3.32914 3.35955 Alpha virt. eigenvalues -- 3.40565 3.41867 3.44007 3.44732 3.47391 Alpha virt. eigenvalues -- 3.49554 3.51077 3.52605 3.54727 3.55478 Alpha virt. eigenvalues -- 3.55917 3.58777 3.60682 3.60859 3.63597 Alpha virt. eigenvalues -- 3.65350 3.65852 3.69922 3.72947 3.73947 Alpha virt. eigenvalues -- 3.80084 3.81726 3.85864 3.90938 3.93740 Alpha virt. eigenvalues -- 4.18898 4.19702 4.21140 4.23216 4.23817 Alpha virt. eigenvalues -- 4.27810 4.31094 4.39658 4.41625 4.42209 Alpha virt. eigenvalues -- 4.46358 5.97219 6.40395 6.43812 6.49437 Alpha virt. eigenvalues -- 9.10155 9.10301 9.23269 9.27081 9.46467 Alpha virt. eigenvalues -- 11.54696 11.66529 11.74037 23.85180 23.89527 Alpha virt. eigenvalues -- 23.96521 23.99479 24.01473 24.04313 66.89349 Alpha virt. eigenvalues -- 141.47446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761049 0.238619 0.013763 -0.053453 0.042210 -0.024271 2 Si 0.238619 11.529826 0.297710 -0.063240 -0.042783 0.001756 3 C 0.013763 0.297710 5.730098 0.092402 -0.066538 0.012160 4 C -0.053453 -0.063240 0.092402 5.301278 0.124836 -0.032646 5 C 0.042210 -0.042783 -0.066538 0.124836 5.383711 0.399236 6 H -0.024271 0.001756 0.012160 -0.032646 0.399236 0.608632 7 H -0.081670 0.018572 -0.009819 -0.049474 0.463776 -0.040311 8 H -0.008203 0.014264 -0.070005 0.453407 -0.054552 -0.008774 9 H 0.018729 0.003690 -0.018855 0.396380 -0.042584 -0.000694 10 H -0.015219 -0.006607 0.400793 -0.056314 0.020226 -0.000147 11 H 0.000953 -0.034195 0.383718 -0.018244 0.013576 -0.000186 12 F 0.049283 0.290407 0.017303 -0.008141 -0.025409 -0.000070 13 C -0.029888 0.267880 -0.077667 0.071181 -0.017245 -0.000996 14 C 0.043047 -0.112781 -0.003690 0.004165 -0.016896 -0.000153 15 H -0.001432 -0.002871 -0.000622 -0.000458 -0.000458 0.000001 16 H 0.000498 0.007034 0.000725 0.000308 -0.000078 -0.000000 17 H -0.005020 0.000116 -0.002001 -0.000495 0.001977 0.000007 18 H -0.000516 -0.031539 -0.010943 0.001062 0.001522 0.000008 19 H -0.000858 0.001389 0.007573 -0.006397 -0.001726 0.000031 20 H 0.396508 -0.029276 -0.001255 0.014106 -0.015712 -0.001306 21 H 0.374067 -0.010640 -0.014288 0.013477 -0.035530 -0.012377 7 8 9 10 11 12 1 C -0.081670 -0.008203 0.018729 -0.015219 0.000953 0.049283 2 Si 0.018572 0.014264 0.003690 -0.006607 -0.034195 0.290407 3 C -0.009819 -0.070005 -0.018855 0.400793 0.383718 0.017303 4 C -0.049474 0.453407 0.396380 -0.056314 -0.018244 -0.008141 5 C 0.463776 -0.054552 -0.042584 0.020226 0.013576 -0.025409 6 H -0.040311 -0.008774 -0.000694 -0.000147 -0.000186 -0.000070 7 H 0.588043 0.007966 -0.007844 0.000814 -0.000246 -0.000647 8 H 0.007966 0.604627 -0.040335 0.007615 -0.010797 -0.000154 9 H -0.007844 -0.040335 0.604955 -0.011540 -0.000673 -0.000045 10 H 0.000814 0.007615 -0.011540 0.563016 -0.030084 -0.001544 11 H -0.000246 -0.010797 -0.000673 -0.030084 0.575095 0.000669 12 F -0.000647 -0.000154 -0.000045 -0.001544 0.000669 9.253365 13 C 0.000840 -0.001129 -0.001457 -0.001269 0.001471 -0.023642 14 C -0.000688 -0.000116 0.000347 -0.001707 0.002812 -0.020173 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003276 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000512 18 H 0.000003 0.000057 -0.000001 0.000029 0.001404 -0.003743 19 H 0.000000 0.000171 0.000022 0.000037 0.000435 0.002378 20 H -0.008467 -0.000141 -0.000178 0.000020 0.000007 -0.002602 21 H 0.007511 0.001008 -0.000134 -0.000136 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.029888 0.043047 -0.001432 0.000498 -0.005020 -0.000516 2 Si 0.267880 -0.112781 -0.002871 0.007034 0.000116 -0.031539 3 C -0.077667 -0.003690 -0.000622 0.000725 -0.002001 -0.010943 4 C 0.071181 0.004165 -0.000458 0.000308 -0.000495 0.001062 5 C -0.017245 -0.016896 -0.000458 -0.000078 0.001977 0.001522 6 H -0.000996 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000688 0.000003 -0.000000 0.000006 0.000003 8 H -0.001129 -0.000116 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001269 -0.001707 0.000006 0.000004 0.000001 0.000029 11 H 0.001471 0.002812 0.000005 -0.000015 0.000015 0.001404 12 F -0.023642 -0.020173 0.003276 -0.000234 -0.000512 -0.003743 13 C 5.538427 0.072583 -0.069080 -0.028865 -0.045884 0.413558 14 C 0.072583 5.339741 0.444775 0.396420 0.415638 -0.026764 15 H -0.069080 0.444775 0.547961 -0.031156 -0.031748 -0.005164 16 H -0.028865 0.396420 -0.031156 0.586910 -0.032769 -0.007367 17 H -0.045884 0.415638 -0.031748 -0.032769 0.577197 0.007490 18 H 0.413558 -0.026764 -0.005164 -0.007367 0.007490 0.572189 19 H 0.377710 -0.039675 0.007424 -0.007902 -0.005804 -0.035205 20 H -0.004191 0.001963 0.000072 0.000009 -0.000204 -0.000100 21 H 0.009852 -0.002871 0.000085 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000858 0.396508 0.374067 2 Si 0.001389 -0.029276 -0.010640 3 C 0.007573 -0.001255 -0.014288 4 C -0.006397 0.014106 0.013477 5 C -0.001726 -0.015712 -0.035530 6 H 0.000031 -0.001306 -0.012377 7 H 0.000000 -0.008467 0.007511 8 H 0.000171 -0.000141 0.001008 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000435 0.000007 -0.000176 12 F 0.002378 -0.002602 0.000631 13 C 0.377710 -0.004191 0.009852 14 C -0.039675 0.001963 -0.002871 15 H 0.007424 0.000072 0.000085 16 H -0.007902 0.000009 -0.000100 17 H -0.005804 -0.000204 0.000593 18 H -0.035205 -0.000100 -0.000046 19 H 0.579733 0.000099 -0.000072 20 H 0.000099 0.561045 -0.031816 21 H -0.000072 -0.031816 0.577969 Mulliken charges: 1 1 C -0.718196 2 Si 1.662669 3 C -0.680560 4 C -0.183741 5 C -0.131557 6 H 0.100100 7 H 0.111631 8 H 0.105081 9 H 0.100218 10 H 0.132006 11 H 0.114454 12 F -0.530397 13 C -0.452190 14 C -0.495976 15 H 0.139375 16 H 0.116580 17 H 0.121387 18 H 0.124064 19 H 0.120637 20 H 0.121418 21 H 0.122996 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473782 2 Si 1.662669 3 C -0.434100 4 C 0.021557 5 C 0.080175 12 F -0.530397 13 C -0.207489 14 C -0.118634 APT charges: 1 1 C -0.294096 2 Si 1.581004 3 C -0.291126 4 C 0.115262 5 C 0.120469 6 H -0.059596 7 H -0.039949 8 H -0.044856 9 H -0.054481 10 H -0.019802 11 H -0.002919 12 F -0.695650 13 C -0.276698 14 C 0.091189 15 H -0.007695 16 H -0.046767 17 H -0.015163 18 H -0.026091 19 H -0.013853 20 H -0.008697 21 H -0.010486 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313279 2 Si 1.581004 3 C -0.313847 4 C 0.015925 5 C 0.020924 12 F -0.695650 13 C -0.316642 14 C 0.021564 Electronic spatial extent (au): = 1313.0336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3885 Y= 0.5049 Z= -1.7672 Tot= 1.8785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2727 YY= -57.9132 ZZ= -60.6555 XY= 0.3448 XZ= -1.9467 YZ= 1.3246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3411 YY= 0.7006 ZZ= -2.0417 XY= 0.3448 XZ= -1.9467 YZ= 1.3246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0942 YYY= -6.4658 ZZZ= 4.9817 XYY= 2.1189 XXY= -3.2675 XXZ= 4.4399 XZZ= -1.2322 YZZ= 2.0575 YYZ= 3.0945 XYZ= 2.4028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.9174 YYYY= -363.4194 ZZZZ= -288.8484 XXXY= -7.3380 XXXZ= 3.9710 YYYX= -6.3384 YYYZ= -8.9365 ZZZX= 2.2343 ZZZY= -3.1627 XXYY= -256.3324 XXZZ= -242.1412 YYZZ= -107.1482 XXYZ= -5.0829 YYXZ= 1.6815 ZZXY= 1.3786 N-N= 4.849102541685D+02 E-N=-2.446169589166D+03 KE= 6.240388545896D+02 Exact polarizability: 108.095 0.775 88.516 -0.633 2.808 80.898 Approx polarizability: 132.867 -0.450 124.784 -0.210 0.465 122.095 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026581 -0.000001687 -0.000020452 2 14 0.000001198 -0.000021942 0.000036298 3 6 0.000017097 -0.000011597 -0.000006728 4 6 0.000025889 -0.000000117 0.000000222 5 6 0.000030126 -0.000006697 0.000008403 6 1 0.000001215 -0.000001631 0.000002695 7 1 0.000004479 -0.000002342 0.000000699 8 1 0.000003018 0.000000914 -0.000000126 9 1 0.000001855 0.000000069 -0.000001289 10 1 0.000000570 -0.000003493 -0.000003135 11 1 0.000003469 0.000001246 -0.000002426 12 9 -0.000036325 0.000001446 0.000038964 13 6 -0.000042612 0.000039225 -0.000040816 14 6 -0.000021868 -0.000005031 0.000003018 15 1 -0.000015319 0.000008174 0.000003321 16 1 0.000001767 -0.000011269 0.000013184 17 1 0.000006088 -0.000000884 -0.000012152 18 1 -0.000004477 0.000005033 -0.000012605 19 1 -0.000006741 0.000011723 0.000000411 20 1 0.000002729 0.000002713 -0.000003674 21 1 0.000001262 -0.000003850 -0.000003813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042612 RMS 0.000015332 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9408704908 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000007 0.000010 -0.000038 Rot= 1.000000 0.000023 0.000000 -0.000001 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034856895 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51732700D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.96D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64790 -10.17198 -10.17101 -10.16597 Alpha occ. eigenvalues -- -10.16079 -10.15285 -10.15260 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16480 -0.80781 -0.76042 Alpha occ. eigenvalues -- -0.71202 -0.65208 -0.62025 -0.57013 -0.51461 Alpha occ. eigenvalues -- -0.47212 -0.46749 -0.44923 -0.44091 -0.43051 Alpha occ. eigenvalues -- -0.41332 -0.40905 -0.39086 -0.37102 -0.36563 Alpha occ. eigenvalues -- -0.35562 -0.35475 -0.34007 -0.33078 -0.28829 Alpha occ. eigenvalues -- -0.28370 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01889 0.03325 Alpha virt. eigenvalues -- 0.03659 0.04071 0.05092 0.05549 0.05896 Alpha virt. eigenvalues -- 0.06266 0.07217 0.08215 0.08565 0.08833 Alpha virt. eigenvalues -- 0.09913 0.10343 0.10764 0.11362 0.11569 Alpha virt. eigenvalues -- 0.11922 0.12466 0.12819 0.13470 0.14442 Alpha virt. eigenvalues -- 0.14669 0.15242 0.15689 0.16231 0.16394 Alpha virt. eigenvalues -- 0.17198 0.18169 0.20073 0.20548 0.20802 Alpha virt. eigenvalues -- 0.21159 0.22850 0.22944 0.24346 0.24929 Alpha virt. eigenvalues -- 0.25708 0.26258 0.26759 0.28068 0.29529 Alpha virt. eigenvalues -- 0.30317 0.30509 0.30935 0.32897 0.33459 Alpha virt. eigenvalues -- 0.33973 0.35529 0.36194 0.36942 0.37661 Alpha virt. eigenvalues -- 0.39792 0.41182 0.42062 0.42229 0.43498 Alpha virt. eigenvalues -- 0.44419 0.46187 0.46710 0.47214 0.48903 Alpha virt. eigenvalues -- 0.51210 0.51344 0.52147 0.54724 0.55194 Alpha virt. eigenvalues -- 0.55735 0.57298 0.58163 0.60254 0.60993 Alpha virt. eigenvalues -- 0.62155 0.62997 0.63676 0.63863 0.65063 Alpha virt. eigenvalues -- 0.66341 0.67070 0.67323 0.70553 0.70854 Alpha virt. eigenvalues -- 0.71901 0.72292 0.73417 0.74247 0.75117 Alpha virt. eigenvalues -- 0.75449 0.76406 0.77444 0.80259 0.80927 Alpha virt. eigenvalues -- 0.83211 0.85838 0.86590 0.88241 0.89267 Alpha virt. eigenvalues -- 0.92228 0.94067 0.95508 0.97448 0.98405 Alpha virt. eigenvalues -- 1.04040 1.05347 1.06684 1.08567 1.09054 Alpha virt. eigenvalues -- 1.13139 1.14705 1.15543 1.18220 1.18963 Alpha virt. eigenvalues -- 1.23316 1.23895 1.25448 1.27057 1.28459 Alpha virt. eigenvalues -- 1.29367 1.31078 1.32926 1.35456 1.36863 Alpha virt. eigenvalues -- 1.38124 1.38592 1.39942 1.43534 1.44087 Alpha virt. eigenvalues -- 1.46126 1.47678 1.48670 1.51033 1.52498 Alpha virt. eigenvalues -- 1.57131 1.65120 1.68314 1.69495 1.72969 Alpha virt. eigenvalues -- 1.73786 1.77949 1.80029 1.80531 1.82402 Alpha virt. eigenvalues -- 1.84291 1.86696 1.87282 1.88399 1.89877 Alpha virt. eigenvalues -- 1.91703 1.93573 1.98035 1.99885 2.02081 Alpha virt. eigenvalues -- 2.02905 2.07612 2.09218 2.12006 2.14087 Alpha virt. eigenvalues -- 2.16154 2.18114 2.19681 2.21544 2.22860 Alpha virt. eigenvalues -- 2.23693 2.25790 2.27139 2.28580 2.30667 Alpha virt. eigenvalues -- 2.32576 2.33634 2.35020 2.37575 2.38635 Alpha virt. eigenvalues -- 2.39609 2.42715 2.43679 2.46529 2.47303 Alpha virt. eigenvalues -- 2.51822 2.56441 2.57146 2.60920 2.64472 Alpha virt. eigenvalues -- 2.70407 2.73789 2.75539 2.76767 2.78105 Alpha virt. eigenvalues -- 2.80019 2.80956 2.81547 2.83481 2.84840 Alpha virt. eigenvalues -- 2.87119 2.90137 2.91222 2.98229 3.03592 Alpha virt. eigenvalues -- 3.12035 3.20638 3.21846 3.23711 3.26834 Alpha virt. eigenvalues -- 3.27643 3.28686 3.29502 3.32936 3.35985 Alpha virt. eigenvalues -- 3.40595 3.41917 3.44028 3.44746 3.47449 Alpha virt. eigenvalues -- 3.49576 3.51061 3.52592 3.54682 3.55476 Alpha virt. eigenvalues -- 3.55902 3.58748 3.60654 3.60855 3.63614 Alpha virt. eigenvalues -- 3.65368 3.65844 3.69895 3.72926 3.73915 Alpha virt. eigenvalues -- 3.80098 3.81704 3.85878 3.90911 3.93747 Alpha virt. eigenvalues -- 4.18927 4.19718 4.21155 4.23237 4.23799 Alpha virt. eigenvalues -- 4.27762 4.31054 4.39691 4.41639 4.42231 Alpha virt. eigenvalues -- 4.46355 5.97226 6.40388 6.43802 6.49429 Alpha virt. eigenvalues -- 9.10149 9.10291 9.23253 9.27064 9.46460 Alpha virt. eigenvalues -- 11.54698 11.66543 11.74067 23.85181 23.89533 Alpha virt. eigenvalues -- 23.96529 23.99462 24.01473 24.04354 66.89341 Alpha virt. eigenvalues -- 141.47455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760793 0.239061 0.014340 -0.053913 0.042444 -0.024128 2 Si 0.239061 11.529163 0.297880 -0.063309 -0.042688 0.001743 3 C 0.014340 0.297880 5.729547 0.092875 -0.067602 0.012206 4 C -0.053913 -0.063309 0.092875 5.300844 0.125684 -0.032665 5 C 0.042444 -0.042688 -0.067602 0.125684 5.382832 0.399127 6 H -0.024128 0.001743 0.012206 -0.032665 0.399127 0.608561 7 H -0.081851 0.018633 -0.009866 -0.049510 0.463991 -0.040308 8 H -0.008295 0.014337 -0.070064 0.453432 -0.054471 -0.008728 9 H 0.018859 0.003647 -0.018777 0.396359 -0.042715 -0.000721 10 H -0.015260 -0.006575 0.400824 -0.056317 0.020210 -0.000146 11 H 0.000972 -0.034261 0.383670 -0.018225 0.013654 -0.000186 12 F 0.049183 0.290505 0.017246 -0.008156 -0.025333 -0.000069 13 C -0.030393 0.268250 -0.077089 0.071038 -0.017025 -0.001000 14 C 0.043267 -0.113032 -0.003707 0.004141 -0.016828 -0.000152 15 H -0.001443 -0.002845 -0.000619 -0.000460 -0.000468 0.000001 16 H 0.000489 0.007070 0.000728 0.000306 -0.000074 -0.000000 17 H -0.004988 0.000078 -0.002004 -0.000485 0.001959 0.000007 18 H -0.000477 -0.031499 -0.010922 0.001038 0.001533 0.000008 19 H -0.000924 0.001401 0.007503 -0.006355 -0.001770 0.000031 20 H 0.396247 -0.029248 -0.001280 0.014194 -0.015578 -0.001357 21 H 0.374250 -0.010514 -0.014353 0.013440 -0.035702 -0.012329 7 8 9 10 11 12 1 C -0.081851 -0.008295 0.018859 -0.015260 0.000972 0.049183 2 Si 0.018633 0.014337 0.003647 -0.006575 -0.034261 0.290505 3 C -0.009866 -0.070064 -0.018777 0.400824 0.383670 0.017246 4 C -0.049510 0.453432 0.396359 -0.056317 -0.018225 -0.008156 5 C 0.463991 -0.054471 -0.042715 0.020210 0.013654 -0.025333 6 H -0.040308 -0.008728 -0.000721 -0.000146 -0.000186 -0.000069 7 H 0.587883 0.007961 -0.007791 0.000812 -0.000244 -0.000656 8 H 0.007961 0.604522 -0.040328 0.007613 -0.010766 -0.000154 9 H -0.007791 -0.040328 0.604909 -0.011526 -0.000689 -0.000046 10 H 0.000812 0.007613 -0.011526 0.563009 -0.030061 -0.001552 11 H -0.000244 -0.010766 -0.000689 -0.030061 0.575057 0.000670 12 F -0.000656 -0.000154 -0.000046 -0.001552 0.000670 9.252975 13 C 0.000834 -0.001151 -0.001448 -0.001285 0.001454 -0.023482 14 C -0.000688 -0.000121 0.000347 -0.001715 0.002829 -0.020214 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003300 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003727 19 H 0.000001 0.000172 0.000022 0.000037 0.000432 0.002373 20 H -0.008384 -0.000136 -0.000179 0.000020 0.000007 -0.002579 21 H 0.007514 0.001010 -0.000132 -0.000137 -0.000178 0.000623 13 14 15 16 17 18 1 C -0.030393 0.043267 -0.001443 0.000489 -0.004988 -0.000477 2 Si 0.268250 -0.113032 -0.002845 0.007070 0.000078 -0.031499 3 C -0.077089 -0.003707 -0.000619 0.000728 -0.002004 -0.010922 4 C 0.071038 0.004141 -0.000460 0.000306 -0.000485 0.001038 5 C -0.017025 -0.016828 -0.000468 -0.000074 0.001959 0.001533 6 H -0.001000 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000834 -0.000688 0.000003 -0.000000 0.000006 0.000003 8 H -0.001151 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001448 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001285 -0.001715 0.000006 0.000004 0.000001 0.000029 11 H 0.001454 0.002829 0.000005 -0.000015 0.000015 0.001408 12 F -0.023482 -0.020214 0.003300 -0.000235 -0.000507 -0.003727 13 C 5.537498 0.072790 -0.069273 -0.028762 -0.045832 0.413417 14 C 0.072790 5.339682 0.444894 0.396273 0.415676 -0.026737 15 H -0.069273 0.444894 0.547993 -0.031156 -0.031762 -0.005103 16 H -0.028762 0.396273 -0.031156 0.586914 -0.032756 -0.007433 17 H -0.045832 0.415676 -0.031762 -0.032756 0.577151 0.007489 18 H 0.413417 -0.026737 -0.005103 -0.007433 0.007489 0.572254 19 H 0.377945 -0.039717 0.007425 -0.007836 -0.005874 -0.035215 20 H -0.004118 0.001937 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009755 -0.002869 0.000086 -0.000100 0.000587 -0.000046 19 20 21 1 C -0.000924 0.396247 0.374250 2 Si 0.001401 -0.029248 -0.010514 3 C 0.007503 -0.001280 -0.014353 4 C -0.006355 0.014194 0.013440 5 C -0.001770 -0.015578 -0.035702 6 H 0.000031 -0.001357 -0.012329 7 H 0.000001 -0.008384 0.007514 8 H 0.000172 -0.000136 0.001010 9 H 0.000022 -0.000179 -0.000132 10 H 0.000037 0.000020 -0.000137 11 H 0.000432 0.000007 -0.000178 12 F 0.002373 -0.002579 0.000623 13 C 0.377945 -0.004118 0.009755 14 C -0.039717 0.001937 -0.002869 15 H 0.007425 0.000073 0.000086 16 H -0.007836 0.000009 -0.000100 17 H -0.005874 -0.000203 0.000587 18 H -0.035215 -0.000100 -0.000046 19 H 0.579654 0.000100 -0.000062 20 H 0.000100 0.560992 -0.031772 21 H -0.000062 -0.031772 0.577803 Mulliken charges: 1 1 C -0.718233 2 Si 1.662206 3 C -0.680536 4 C -0.183955 5 C -0.131183 6 H 0.100106 7 H 0.111658 8 H 0.105099 9 H 0.100212 10 H 0.132006 11 H 0.114453 12 F -0.530165 13 C -0.452123 14 C -0.496054 15 H 0.139342 16 H 0.116574 17 H 0.121431 18 H 0.124024 19 H 0.120658 20 H 0.121356 21 H 0.123125 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473752 2 Si 1.662206 3 C -0.434077 4 C 0.021356 5 C 0.080581 12 F -0.530165 13 C -0.207442 14 C -0.118707 APT charges: 1 1 C -0.294053 2 Si 1.581131 3 C -0.291060 4 C 0.115190 5 C 0.120309 6 H -0.059624 7 H -0.039855 8 H -0.044812 9 H -0.054482 10 H -0.019803 11 H -0.002927 12 F -0.695695 13 C -0.276790 14 C 0.091210 15 H -0.007662 16 H -0.046760 17 H -0.015186 18 H -0.026090 19 H -0.013856 20 H -0.008632 21 H -0.010553 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313238 2 Si 1.581131 3 C -0.313790 4 C 0.015896 5 C 0.020830 12 F -0.695695 13 C -0.316736 14 C 0.021601 Electronic spatial extent (au): = 1312.7704 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3892 Y= 0.5060 Z= -1.7657 Tot= 1.8776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2753 YY= -57.9143 ZZ= -60.6567 XY= 0.3453 XZ= -1.9456 YZ= 1.3265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3401 YY= 0.7011 ZZ= -2.0413 XY= 0.3453 XZ= -1.9456 YZ= 1.3265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0838 YYY= -6.4670 ZZZ= 4.9977 XYY= 2.1177 XXY= -3.2696 XXZ= 4.4414 XZZ= -1.2324 YZZ= 2.0564 YYZ= 3.0990 XYZ= 2.4053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4906 YYYY= -363.3385 ZZZZ= -288.9668 XXXY= -7.3865 XXXZ= 3.9633 YYYX= -6.3564 YYYZ= -8.8135 ZZZX= 2.2423 ZZZY= -3.0885 XXYY= -256.2428 XXZZ= -242.1099 YYZZ= -107.1488 XXYZ= -5.0255 YYXZ= 1.6617 ZZXY= 1.3744 N-N= 4.849408704908D+02 E-N=-2.446230164217D+03 KE= 6.240393327619D+02 Exact polarizability: 108.079 0.776 88.511 -0.632 2.796 80.899 Approx polarizability: 132.854 -0.451 124.784 -0.206 0.448 122.106 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027238 -0.000011809 0.000069279 2 14 0.000011925 -0.000030924 -0.000049879 3 6 0.000016107 -0.000019702 -0.000022137 4 6 -0.000015287 -0.000030125 0.000033906 5 6 0.000013088 0.000031899 -0.000034969 6 1 0.000006749 0.000001939 -0.000011244 7 1 -0.000006247 0.000009788 -0.000004546 8 1 -0.000008426 -0.000007006 0.000000595 9 1 -0.000000199 -0.000003320 0.000010522 10 1 0.000005087 -0.000006301 -0.000004402 11 1 0.000001541 0.000002431 -0.000005487 12 9 -0.000047538 0.000067948 0.000009685 13 6 0.000003358 -0.000003411 -0.000023626 14 6 -0.000010448 -0.000000268 0.000003044 15 1 -0.000003598 0.000000767 0.000001430 16 1 0.000000941 0.000000879 0.000002807 17 1 -0.000001397 0.000000181 -0.000000322 18 1 0.000001160 0.000000692 -0.000003936 19 1 0.000000348 0.000002020 -0.000001648 20 1 -0.000001171 -0.000014445 0.000013736 21 1 0.000006766 0.000008767 0.000017191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069279 RMS 0.000019657 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9362491507 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000007 -0.000010 0.000038 Rot= 1.000000 -0.000023 -0.000000 0.000001 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034856906 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51607554D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.90D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64784 -10.17197 -10.17098 -10.16599 Alpha occ. eigenvalues -- -10.16083 -10.15275 -10.15261 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16475 -0.80767 -0.76045 Alpha occ. eigenvalues -- -0.71204 -0.65212 -0.62028 -0.57000 -0.51459 Alpha occ. eigenvalues -- -0.47201 -0.46753 -0.44925 -0.44090 -0.43054 Alpha occ. eigenvalues -- -0.41328 -0.40903 -0.39087 -0.37099 -0.36566 Alpha occ. eigenvalues -- -0.35564 -0.35470 -0.34010 -0.33060 -0.28826 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01891 0.03327 Alpha virt. eigenvalues -- 0.03654 0.04073 0.05095 0.05546 0.05893 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08214 0.08562 0.08833 Alpha virt. eigenvalues -- 0.09910 0.10349 0.10758 0.11363 0.11570 Alpha virt. eigenvalues -- 0.11924 0.12471 0.12827 0.13475 0.14434 Alpha virt. eigenvalues -- 0.14675 0.15238 0.15683 0.16232 0.16395 Alpha virt. eigenvalues -- 0.17197 0.18166 0.20087 0.20546 0.20810 Alpha virt. eigenvalues -- 0.21162 0.22860 0.22939 0.24356 0.24932 Alpha virt. eigenvalues -- 0.25708 0.26266 0.26759 0.28095 0.29520 Alpha virt. eigenvalues -- 0.30326 0.30518 0.30921 0.32901 0.33447 Alpha virt. eigenvalues -- 0.33965 0.35524 0.36189 0.36942 0.37655 Alpha virt. eigenvalues -- 0.39801 0.41172 0.42060 0.42240 0.43504 Alpha virt. eigenvalues -- 0.44432 0.46190 0.46709 0.47217 0.48903 Alpha virt. eigenvalues -- 0.51194 0.51346 0.52117 0.54718 0.55184 Alpha virt. eigenvalues -- 0.55716 0.57293 0.58139 0.60226 0.60990 Alpha virt. eigenvalues -- 0.62150 0.62997 0.63688 0.63859 0.65084 Alpha virt. eigenvalues -- 0.66346 0.67082 0.67317 0.70547 0.70840 Alpha virt. eigenvalues -- 0.71900 0.72303 0.73412 0.74239 0.75118 Alpha virt. eigenvalues -- 0.75437 0.76408 0.77446 0.80268 0.80938 Alpha virt. eigenvalues -- 0.83231 0.85848 0.86584 0.88217 0.89278 Alpha virt. eigenvalues -- 0.92255 0.94076 0.95562 0.97483 0.98443 Alpha virt. eigenvalues -- 1.03979 1.05332 1.06650 1.08560 1.09027 Alpha virt. eigenvalues -- 1.13109 1.14732 1.15512 1.18236 1.18936 Alpha virt. eigenvalues -- 1.23320 1.23887 1.25445 1.27065 1.28423 Alpha virt. eigenvalues -- 1.29369 1.31075 1.32967 1.35497 1.36889 Alpha virt. eigenvalues -- 1.38153 1.38558 1.39972 1.43578 1.44079 Alpha virt. eigenvalues -- 1.46140 1.47690 1.48685 1.51038 1.52519 Alpha virt. eigenvalues -- 1.57118 1.65101 1.68270 1.69471 1.72959 Alpha virt. eigenvalues -- 1.73779 1.77955 1.80020 1.80548 1.82453 Alpha virt. eigenvalues -- 1.84291 1.86688 1.87270 1.88343 1.89875 Alpha virt. eigenvalues -- 1.91661 1.93553 1.98012 1.99883 2.02053 Alpha virt. eigenvalues -- 2.02912 2.07594 2.09197 2.11999 2.14077 Alpha virt. eigenvalues -- 2.16143 2.18093 2.19687 2.21553 2.22846 Alpha virt. eigenvalues -- 2.23693 2.25712 2.27155 2.28576 2.30718 Alpha virt. eigenvalues -- 2.32584 2.33654 2.34997 2.37585 2.38632 Alpha virt. eigenvalues -- 2.39597 2.42676 2.43720 2.46485 2.47295 Alpha virt. eigenvalues -- 2.51799 2.56383 2.57249 2.60879 2.64465 Alpha virt. eigenvalues -- 2.70420 2.73800 2.75552 2.76785 2.78109 Alpha virt. eigenvalues -- 2.80005 2.80938 2.81538 2.83483 2.84824 Alpha virt. eigenvalues -- 2.87106 2.90103 2.91198 2.98222 3.03609 Alpha virt. eigenvalues -- 3.12025 3.20652 3.21767 3.23702 3.26725 Alpha virt. eigenvalues -- 3.27627 3.28656 3.29416 3.32891 3.35958 Alpha virt. eigenvalues -- 3.40589 3.41851 3.44011 3.44713 3.47371 Alpha virt. eigenvalues -- 3.49556 3.51096 3.52611 3.54757 3.55481 Alpha virt. eigenvalues -- 3.55931 3.58804 3.60705 3.60852 3.63592 Alpha virt. eigenvalues -- 3.65329 3.65880 3.69944 3.72969 3.73998 Alpha virt. eigenvalues -- 3.80074 3.81760 3.85855 3.90943 3.93745 Alpha virt. eigenvalues -- 4.18876 4.19708 4.21134 4.23239 4.23794 Alpha virt. eigenvalues -- 4.27848 4.31133 4.39650 4.41631 4.42189 Alpha virt. eigenvalues -- 4.46364 5.97229 6.40393 6.43811 6.49441 Alpha virt. eigenvalues -- 9.10154 9.10301 9.23288 9.27074 9.46472 Alpha virt. eigenvalues -- 11.54727 11.66576 11.74013 23.85184 23.89533 Alpha virt. eigenvalues -- 23.96522 23.99495 24.01473 24.04296 66.89347 Alpha virt. eigenvalues -- 141.47466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761471 0.238406 0.013979 -0.053502 0.042033 -0.024266 2 Si 0.238406 11.529402 0.297557 -0.063226 -0.042954 0.001733 3 C 0.013979 0.297557 5.729660 0.092725 -0.066356 0.012111 4 C -0.053502 -0.063226 0.092725 5.301340 0.125000 -0.032565 5 C 0.042033 -0.042954 -0.066356 0.125000 5.383496 0.399172 6 H -0.024266 0.001733 0.012111 -0.032565 0.399172 0.608719 7 H -0.081653 0.018612 -0.009766 -0.049563 0.463745 -0.040310 8 H -0.008179 0.014284 -0.069985 0.453364 -0.054622 -0.008810 9 H 0.018691 0.003688 -0.018986 0.396469 -0.042527 -0.000677 10 H -0.015227 -0.006605 0.400794 -0.056250 0.020208 -0.000148 11 H 0.000938 -0.034166 0.383720 -0.018274 0.013547 -0.000185 12 F 0.049304 0.290431 0.017363 -0.008221 -0.025409 -0.000070 13 C -0.029714 0.267730 -0.077717 0.071005 -0.017230 -0.000995 14 C 0.042795 -0.112460 -0.003756 0.004110 -0.016721 -0.000151 15 H -0.001448 -0.002858 -0.000623 -0.000455 -0.000467 0.000001 16 H 0.000509 0.007059 0.000729 0.000307 -0.000079 -0.000000 17 H -0.005055 0.000149 -0.001999 -0.000494 0.001965 0.000007 18 H -0.000517 -0.031359 -0.010920 0.001029 0.001522 0.000008 19 H -0.000872 0.001278 0.007491 -0.006310 -0.001768 0.000031 20 H 0.396670 -0.029346 -0.001287 0.014110 -0.015749 -0.001280 21 H 0.373748 -0.010481 -0.014234 0.013313 -0.035195 -0.012407 7 8 9 10 11 12 1 C -0.081653 -0.008179 0.018691 -0.015227 0.000938 0.049304 2 Si 0.018612 0.014284 0.003688 -0.006605 -0.034166 0.290431 3 C -0.009766 -0.069985 -0.018986 0.400794 0.383720 0.017363 4 C -0.049563 0.453364 0.396469 -0.056250 -0.018274 -0.008221 5 C 0.463745 -0.054622 -0.042527 0.020208 0.013547 -0.025409 6 H -0.040310 -0.008810 -0.000677 -0.000148 -0.000185 -0.000070 7 H 0.588146 0.007972 -0.007876 0.000816 -0.000247 -0.000647 8 H 0.007972 0.604721 -0.040335 0.007614 -0.010845 -0.000155 9 H -0.007876 -0.040335 0.604990 -0.011554 -0.000649 -0.000045 10 H 0.000816 0.007614 -0.011554 0.563076 -0.030117 -0.001542 11 H -0.000247 -0.010845 -0.000649 -0.030117 0.575185 0.000668 12 F -0.000647 -0.000155 -0.000045 -0.001542 0.000668 9.253429 13 C 0.000845 -0.001105 -0.001459 -0.001234 0.001481 -0.023523 14 C -0.000697 -0.000122 0.000349 -0.001714 0.002818 -0.020159 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003295 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003719 19 H 0.000000 0.000170 0.000022 0.000038 0.000434 0.002360 20 H -0.008517 -0.000143 -0.000177 0.000020 0.000007 -0.002622 21 H 0.007511 0.001014 -0.000135 -0.000135 -0.000175 0.000637 13 14 15 16 17 18 1 C -0.029714 0.042795 -0.001448 0.000509 -0.005055 -0.000517 2 Si 0.267730 -0.112460 -0.002858 0.007059 0.000149 -0.031359 3 C -0.077717 -0.003756 -0.000623 0.000729 -0.001999 -0.010920 4 C 0.071005 0.004110 -0.000455 0.000307 -0.000494 0.001029 5 C -0.017230 -0.016721 -0.000467 -0.000079 0.001965 0.001522 6 H -0.000995 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000845 -0.000697 0.000003 -0.000000 0.000006 0.000003 8 H -0.001105 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001459 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001234 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001481 0.002818 0.000005 -0.000015 0.000015 0.001409 12 F -0.023523 -0.020159 0.003295 -0.000234 -0.000510 -0.003719 13 C 5.538314 0.072790 -0.069380 -0.028782 -0.045748 0.413395 14 C 0.072790 5.339164 0.445027 0.396283 0.415602 -0.026798 15 H -0.069380 0.445027 0.547952 -0.031154 -0.031760 -0.005086 16 H -0.028782 0.396283 -0.031154 0.586890 -0.032747 -0.007443 17 H -0.045748 0.415602 -0.031760 -0.032747 0.577129 0.007488 18 H 0.413395 -0.026798 -0.005086 -0.007443 0.007488 0.572243 19 H 0.377853 -0.039548 0.007422 -0.007813 -0.005893 -0.035212 20 H -0.004229 0.002006 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009889 -0.002961 0.000087 -0.000100 0.000600 -0.000046 19 20 21 1 C -0.000872 0.396670 0.373748 2 Si 0.001278 -0.029346 -0.010481 3 C 0.007491 -0.001287 -0.014234 4 C -0.006310 0.014110 0.013313 5 C -0.001768 -0.015749 -0.035195 6 H 0.000031 -0.001280 -0.012407 7 H 0.000000 -0.008517 0.007511 8 H 0.000170 -0.000143 0.001014 9 H 0.000022 -0.000177 -0.000135 10 H 0.000038 0.000020 -0.000135 11 H 0.000434 0.000007 -0.000175 12 F 0.002360 -0.002622 0.000637 13 C 0.377853 -0.004229 0.009889 14 C -0.039548 0.002006 -0.002961 15 H 0.007422 0.000072 0.000087 16 H -0.007813 0.000009 -0.000100 17 H -0.005893 -0.000203 0.000600 18 H -0.035212 -0.000100 -0.000046 19 H 0.579599 0.000100 -0.000071 20 H 0.000100 0.561120 -0.031858 21 H -0.000071 -0.031858 0.578161 Mulliken charges: 1 1 C -0.718109 2 Si 1.663126 3 C -0.680500 4 C -0.183912 5 C -0.131611 6 H 0.100081 7 H 0.111617 8 H 0.105093 9 H 0.100212 10 H 0.131920 11 H 0.114446 12 F -0.530634 13 C -0.452186 14 C -0.495857 15 H 0.139356 16 H 0.116580 17 H 0.121435 18 H 0.124018 19 H 0.120690 20 H 0.121397 21 H 0.122839 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473873 2 Si 1.663126 3 C -0.434134 4 C 0.021393 5 C 0.080087 12 F -0.530634 13 C -0.207478 14 C -0.118487 APT charges: 1 1 C -0.294290 2 Si 1.581187 3 C -0.291314 4 C 0.115339 5 C 0.120617 6 H -0.059600 7 H -0.039998 8 H -0.044893 9 H -0.054483 10 H -0.019748 11 H -0.002904 12 F -0.695604 13 C -0.276837 14 C 0.091066 15 H -0.007612 16 H -0.046744 17 H -0.015154 18 H -0.026045 19 H -0.013818 20 H -0.008694 21 H -0.010472 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313455 2 Si 1.581187 3 C -0.313966 4 C 0.015963 5 C 0.021019 12 F -0.695604 13 C -0.316700 14 C 0.021556 Electronic spatial extent (au): = 1312.7359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3863 Y= 0.5026 Z= -1.7681 Tot= 1.8783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2728 YY= -57.9110 ZZ= -60.6561 XY= 0.3446 XZ= -1.9459 YZ= 1.3225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3405 YY= 0.7023 ZZ= -2.0428 XY= 0.3446 XZ= -1.9459 YZ= 1.3225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0943 YYY= -6.4681 ZZZ= 4.9879 XYY= 2.1230 XXY= -3.2714 XXZ= 4.4432 XZZ= -1.2367 YZZ= 2.0590 YYZ= 3.0919 XYZ= 2.4053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3642 YYYY= -363.4403 ZZZZ= -288.9876 XXXY= -7.4087 XXXZ= 3.9683 YYYX= -6.3925 YYYZ= -9.0205 ZZZX= 2.2965 ZZZY= -3.2000 XXYY= -256.2387 XXZZ= -242.0845 YYZZ= -107.1628 XXYZ= -5.0888 YYXZ= 1.6793 ZZXY= 1.3420 N-N= 4.849362491507D+02 E-N=-2.446222656747D+03 KE= 6.240395166688D+02 Exact polarizability: 108.072 0.782 88.508 -0.635 2.816 80.901 Approx polarizability: 132.841 -0.440 124.769 -0.213 0.474 122.098 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026663 0.000014604 -0.000068704 2 14 -0.000011124 0.000030744 0.000049548 3 6 -0.000015886 0.000019646 0.000020284 4 6 0.000015207 0.000029541 -0.000034176 5 6 -0.000015337 -0.000031391 0.000035963 6 1 -0.000005833 -0.000004874 0.000012401 7 1 0.000006606 -0.000010719 0.000001905 8 1 0.000008505 0.000006886 -0.000000129 9 1 0.000001373 0.000002634 -0.000011604 10 1 -0.000004393 0.000005334 0.000002784 11 1 -0.000000609 -0.000001999 0.000004402 12 9 0.000047435 -0.000068894 -0.000010203 13 6 -0.000003915 0.000004047 0.000024132 14 6 0.000010502 0.000001847 -0.000001759 15 1 0.000003246 -0.000000080 -0.000000843 16 1 -0.000000660 0.000001101 -0.000002157 17 1 0.000000947 0.000000570 0.000001631 18 1 -0.000000556 0.000000860 0.000003446 19 1 0.000000107 -0.000000513 0.000001518 20 1 -0.000000612 0.000011447 -0.000015664 21 1 -0.000008340 -0.000010789 -0.000012775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068894 RMS 0.000019645 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9958715821 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000004 -0.000037 0.000051 Rot= 1.000000 0.000012 0.000002 -0.000008 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034856742 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51630964D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.55D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10923 -24.64785 -10.17195 -10.17102 -10.16597 Alpha occ. eigenvalues -- -10.16077 -10.15288 -10.15249 -5.27926 -3.64004 Alpha occ. eigenvalues -- -3.63656 -3.63584 -1.16477 -0.80775 -0.76048 Alpha occ. eigenvalues -- -0.71206 -0.65210 -0.62026 -0.57007 -0.51460 Alpha occ. eigenvalues -- -0.47208 -0.46752 -0.44927 -0.44094 -0.43054 Alpha occ. eigenvalues -- -0.41330 -0.40904 -0.39085 -0.37100 -0.36565 Alpha occ. eigenvalues -- -0.35564 -0.35477 -0.34009 -0.33068 -0.28825 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01398 0.01891 0.03327 Alpha virt. eigenvalues -- 0.03658 0.04072 0.05094 0.05548 0.05893 Alpha virt. eigenvalues -- 0.06266 0.07221 0.08216 0.08565 0.08833 Alpha virt. eigenvalues -- 0.09913 0.10345 0.10768 0.11366 0.11572 Alpha virt. eigenvalues -- 0.11926 0.12466 0.12823 0.13473 0.14437 Alpha virt. eigenvalues -- 0.14674 0.15241 0.15684 0.16234 0.16394 Alpha virt. eigenvalues -- 0.17197 0.18169 0.20081 0.20556 0.20811 Alpha virt. eigenvalues -- 0.21161 0.22854 0.22945 0.24354 0.24932 Alpha virt. eigenvalues -- 0.25713 0.26262 0.26760 0.28083 0.29525 Alpha virt. eigenvalues -- 0.30325 0.30512 0.30928 0.32900 0.33457 Alpha virt. eigenvalues -- 0.33969 0.35527 0.36189 0.36944 0.37661 Alpha virt. eigenvalues -- 0.39795 0.41176 0.42066 0.42234 0.43496 Alpha virt. eigenvalues -- 0.44423 0.46189 0.46703 0.47219 0.48902 Alpha virt. eigenvalues -- 0.51209 0.51345 0.52131 0.54724 0.55194 Alpha virt. eigenvalues -- 0.55730 0.57293 0.58158 0.60242 0.60994 Alpha virt. eigenvalues -- 0.62156 0.63000 0.63688 0.63868 0.65079 Alpha virt. eigenvalues -- 0.66341 0.67087 0.67329 0.70554 0.70846 Alpha virt. eigenvalues -- 0.71900 0.72302 0.73409 0.74244 0.75120 Alpha virt. eigenvalues -- 0.75444 0.76419 0.77434 0.80260 0.80937 Alpha virt. eigenvalues -- 0.83232 0.85853 0.86599 0.88235 0.89282 Alpha virt. eigenvalues -- 0.92249 0.94076 0.95552 0.97477 0.98433 Alpha virt. eigenvalues -- 1.04013 1.05349 1.06669 1.08572 1.09038 Alpha virt. eigenvalues -- 1.13121 1.14725 1.15524 1.18228 1.18945 Alpha virt. eigenvalues -- 1.23321 1.23895 1.25459 1.27061 1.28446 Alpha virt. eigenvalues -- 1.29374 1.31083 1.32942 1.35466 1.36877 Alpha virt. eigenvalues -- 1.38140 1.38573 1.39961 1.43562 1.44088 Alpha virt. eigenvalues -- 1.46127 1.47688 1.48686 1.51037 1.52511 Alpha virt. eigenvalues -- 1.57126 1.65127 1.68290 1.69488 1.72967 Alpha virt. eigenvalues -- 1.73787 1.77963 1.80038 1.80541 1.82426 Alpha virt. eigenvalues -- 1.84285 1.86697 1.87285 1.88374 1.89887 Alpha virt. eigenvalues -- 1.91693 1.93590 1.98049 1.99892 2.02059 Alpha virt. eigenvalues -- 2.02914 2.07619 2.09220 2.12002 2.14082 Alpha virt. eigenvalues -- 2.16157 2.18111 2.19690 2.21564 2.22853 Alpha virt. eigenvalues -- 2.23704 2.25764 2.27152 2.28588 2.30704 Alpha virt. eigenvalues -- 2.32583 2.33686 2.35009 2.37588 2.38631 Alpha virt. eigenvalues -- 2.39609 2.42695 2.43697 2.46503 2.47318 Alpha virt. eigenvalues -- 2.51808 2.56421 2.57221 2.60926 2.64465 Alpha virt. eigenvalues -- 2.70423 2.73802 2.75552 2.76780 2.78114 Alpha virt. eigenvalues -- 2.80023 2.80956 2.81557 2.83493 2.84841 Alpha virt. eigenvalues -- 2.87128 2.90119 2.91206 2.98217 3.03608 Alpha virt. eigenvalues -- 3.12046 3.20641 3.21811 3.23716 3.26782 Alpha virt. eigenvalues -- 3.27643 3.28692 3.29480 3.32923 3.35968 Alpha virt. eigenvalues -- 3.40585 3.41901 3.44015 3.44726 3.47397 Alpha virt. eigenvalues -- 3.49563 3.51090 3.52604 3.54725 3.55498 Alpha virt. eigenvalues -- 3.55923 3.58771 3.60677 3.60868 3.63612 Alpha virt. eigenvalues -- 3.65359 3.65875 3.69940 3.72953 3.73960 Alpha virt. eigenvalues -- 3.80068 3.81748 3.85869 3.90912 3.93720 Alpha virt. eigenvalues -- 4.18905 4.19715 4.21148 4.23233 4.23802 Alpha virt. eigenvalues -- 4.27805 4.31095 4.39681 4.41656 4.42213 Alpha virt. eigenvalues -- 4.46360 5.97255 6.40397 6.43812 6.49440 Alpha virt. eigenvalues -- 9.10157 9.10302 9.23283 9.27078 9.46474 Alpha virt. eigenvalues -- 11.54741 11.66585 11.74067 23.85182 23.89546 Alpha virt. eigenvalues -- 23.96534 23.99481 24.01476 24.04329 66.89353 Alpha virt. eigenvalues -- 141.47504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761470 0.238702 0.014530 -0.053459 0.041681 -0.024220 2 Si 0.238702 11.529026 0.297225 -0.063297 -0.042708 0.001746 3 C 0.014530 0.297225 5.730961 0.092555 -0.067420 0.012138 4 C -0.053459 -0.063297 0.092555 5.301151 0.125217 -0.032590 5 C 0.041681 -0.042708 -0.067420 0.125217 5.384026 0.399169 6 H -0.024220 0.001746 0.012138 -0.032590 0.399169 0.608614 7 H -0.081756 0.018634 -0.009817 -0.049549 0.463878 -0.040302 8 H -0.008267 0.014331 -0.070044 0.453405 -0.054545 -0.008769 9 H 0.018774 0.003674 -0.018857 0.396441 -0.042687 -0.000699 10 H -0.015270 -0.006568 0.400743 -0.056192 0.020196 -0.000147 11 H 0.000929 -0.034104 0.383581 -0.018238 0.013625 -0.000186 12 F 0.049298 0.290469 0.017243 -0.008220 -0.025336 -0.000069 13 C -0.030174 0.267935 -0.077230 0.070998 -0.017164 -0.000998 14 C 0.043080 -0.112738 -0.003705 0.004127 -0.016860 -0.000152 15 H -0.001443 -0.002852 -0.000629 -0.000458 -0.000466 0.000001 16 H 0.000502 0.007065 0.000730 0.000308 -0.000078 -0.000000 17 H -0.005048 0.000116 -0.002016 -0.000491 0.001985 0.000007 18 H -0.000542 -0.031450 -0.010983 0.001053 0.001542 0.000008 19 H -0.000891 0.001434 0.007469 -0.006359 -0.001742 0.000031 20 H 0.396566 -0.029317 -0.001276 0.014100 -0.015680 -0.001317 21 H 0.374024 -0.010566 -0.014289 0.013427 -0.035483 -0.012361 7 8 9 10 11 12 1 C -0.081756 -0.008267 0.018774 -0.015270 0.000929 0.049298 2 Si 0.018634 0.014331 0.003674 -0.006568 -0.034104 0.290469 3 C -0.009817 -0.070044 -0.018857 0.400743 0.383581 0.017243 4 C -0.049549 0.453405 0.396441 -0.056192 -0.018238 -0.008220 5 C 0.463878 -0.054545 -0.042687 0.020196 0.013625 -0.025336 6 H -0.040302 -0.008769 -0.000699 -0.000147 -0.000186 -0.000069 7 H 0.587979 0.007966 -0.007832 0.000815 -0.000246 -0.000655 8 H 0.007966 0.604643 -0.040329 0.007615 -0.010811 -0.000156 9 H -0.007832 -0.040329 0.604985 -0.011545 -0.000672 -0.000046 10 H 0.000815 0.007615 -0.011545 0.563068 -0.030093 -0.001573 11 H -0.000246 -0.010811 -0.000672 -0.030093 0.575209 0.000672 12 F -0.000655 -0.000156 -0.000046 -0.001573 0.000672 9.253325 13 C 0.000843 -0.001123 -0.001457 -0.001251 0.001417 -0.023495 14 C -0.000691 -0.000118 0.000349 -0.001712 0.002830 -0.020224 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003291 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000511 18 H 0.000003 0.000057 -0.000001 0.000029 0.001414 -0.003729 19 H 0.000000 0.000172 0.000022 0.000038 0.000435 0.002365 20 H -0.008457 -0.000140 -0.000178 0.000020 0.000007 -0.002598 21 H 0.007510 0.001012 -0.000134 -0.000136 -0.000176 0.000626 13 14 15 16 17 18 1 C -0.030174 0.043080 -0.001443 0.000502 -0.005048 -0.000542 2 Si 0.267935 -0.112738 -0.002852 0.007065 0.000116 -0.031450 3 C -0.077230 -0.003705 -0.000629 0.000730 -0.002016 -0.010983 4 C 0.070998 0.004127 -0.000458 0.000308 -0.000491 0.001053 5 C -0.017164 -0.016860 -0.000466 -0.000078 0.001985 0.001542 6 H -0.000998 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000843 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001123 -0.000118 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001251 -0.001712 0.000006 0.000004 0.000001 0.000029 11 H 0.001417 0.002830 0.000005 -0.000015 0.000015 0.001414 12 F -0.023495 -0.020224 0.003291 -0.000234 -0.000511 -0.003729 13 C 5.538677 0.072365 -0.069380 -0.028701 -0.045842 0.413562 14 C 0.072365 5.339644 0.445042 0.396201 0.415671 -0.026778 15 H -0.069380 0.445042 0.547932 -0.031147 -0.031764 -0.005115 16 H -0.028701 0.396201 -0.031147 0.586904 -0.032754 -0.007407 17 H -0.045842 0.415671 -0.031764 -0.032754 0.577165 0.007488 18 H 0.413562 -0.026778 -0.005115 -0.007407 0.007488 0.572152 19 H 0.377758 -0.039532 0.007423 -0.007839 -0.005865 -0.035215 20 H -0.004209 0.001987 0.000073 0.000009 -0.000204 -0.000100 21 H 0.009875 -0.002923 0.000086 -0.000100 0.000596 -0.000046 19 20 21 1 C -0.000891 0.396566 0.374024 2 Si 0.001434 -0.029317 -0.010566 3 C 0.007469 -0.001276 -0.014289 4 C -0.006359 0.014100 0.013427 5 C -0.001742 -0.015680 -0.035483 6 H 0.000031 -0.001317 -0.012361 7 H 0.000000 -0.008457 0.007510 8 H 0.000172 -0.000140 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000435 0.000007 -0.000176 12 F 0.002365 -0.002598 0.000626 13 C 0.377758 -0.004209 0.009875 14 C -0.039532 0.001987 -0.002923 15 H 0.007423 0.000073 0.000086 16 H -0.007839 0.000009 -0.000100 17 H -0.005865 -0.000204 0.000596 18 H -0.035215 -0.000100 -0.000046 19 H 0.579605 0.000100 -0.000068 20 H 0.000100 0.560997 -0.031818 21 H -0.000068 -0.031818 0.577919 Mulliken charges: 1 1 C -0.718486 2 Si 1.663243 3 C -0.680908 4 C -0.183928 5 C -0.131150 6 H 0.100095 7 H 0.111667 8 H 0.105088 9 H 0.100193 10 H 0.131951 11 H 0.114400 12 F -0.530445 13 C -0.452406 14 C -0.495863 15 H 0.139389 16 H 0.116556 17 H 0.121433 18 H 0.124059 19 H 0.120659 20 H 0.121433 21 H 0.123023 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474030 2 Si 1.663243 3 C -0.434558 4 C 0.021352 5 C 0.080612 12 F -0.530445 13 C -0.207689 14 C -0.118486 APT charges: 1 1 C -0.294143 2 Si 1.581331 3 C -0.291536 4 C 0.115362 5 C 0.120420 6 H -0.059611 7 H -0.039912 8 H -0.044860 9 H -0.054501 10 H -0.019738 11 H -0.002879 12 F -0.695597 13 C -0.277008 14 C 0.091052 15 H -0.007621 16 H -0.046764 17 H -0.015159 18 H -0.026006 19 H -0.013744 20 H -0.008618 21 H -0.010469 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313230 2 Si 1.581331 3 C -0.314153 4 C 0.016002 5 C 0.020898 12 F -0.695597 13 C -0.316758 14 C 0.021508 Electronic spatial extent (au): = 1312.2938 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3870 Y= 0.5082 Z= -1.7659 Tot= 1.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2763 YY= -57.9139 ZZ= -60.6532 XY= 0.3430 XZ= -1.9446 YZ= 1.3266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3382 YY= 0.7006 ZZ= -2.0388 XY= 0.3430 XZ= -1.9446 YZ= 1.3266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0842 YYY= -6.4616 ZZZ= 4.9872 XYY= 2.1187 XXY= -3.2693 XXZ= 4.4460 XZZ= -1.2320 YZZ= 2.0604 YYZ= 3.0920 XYZ= 2.4050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.8276 YYYY= -363.4619 ZZZZ= -288.8893 XXXY= -7.3318 XXXZ= 3.9959 YYYX= -6.3126 YYYZ= -8.9310 ZZZX= 2.2868 ZZZY= -3.1592 XXYY= -256.1511 XXZZ= -241.9795 YYZZ= -107.1575 XXYZ= -5.0702 YYXZ= 1.6771 ZZXY= 1.3801 N-N= 4.849958715821D+02 E-N=-2.446342687787D+03 KE= 6.240409164328D+02 Exact polarizability: 108.045 0.768 88.508 -0.637 2.806 80.891 Approx polarizability: 132.811 -0.461 124.777 -0.216 0.461 122.089 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004999 -0.000067014 -0.000007240 2 14 -0.000018014 -0.000157262 0.000018696 3 6 -0.000081932 -0.000008550 -0.000029236 4 6 -0.000057181 0.000035513 -0.000017714 5 6 -0.000021763 0.000009715 0.000001401 6 1 0.000001256 0.000002900 0.000001374 7 1 -0.000003123 -0.000000056 -0.000000620 8 1 -0.000003591 0.000004160 -0.000001456 9 1 -0.000005505 0.000003933 -0.000002809 10 1 -0.000009544 -0.000001365 -0.000004138 11 1 -0.000009246 -0.000000574 -0.000003862 12 9 0.000052716 0.000076969 0.000055291 13 6 0.000037531 0.000057203 0.000019048 14 6 0.000088999 0.000033850 -0.000015826 15 1 0.000007251 0.000006289 -0.000000333 16 1 0.000006132 -0.000004125 -0.000001631 17 1 0.000012531 0.000004377 -0.000005767 18 1 0.000005141 0.000006572 -0.000005961 19 1 0.000000781 0.000009952 0.000003297 20 1 0.000001981 -0.000004998 -0.000001230 21 1 0.000000579 -0.000007489 -0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157262 RMS 0.000033365 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8813743701 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000004 0.000037 -0.000051 Rot= 1.000000 -0.000012 -0.000002 0.000008 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034856742 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51703575D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10937 -24.64789 -10.17199 -10.17097 -10.16599 Alpha occ. eigenvalues -- -10.16085 -10.15273 -10.15271 -5.27936 -3.64015 Alpha occ. eigenvalues -- -3.63668 -3.63595 -1.16478 -0.80773 -0.76039 Alpha occ. eigenvalues -- -0.71201 -0.65210 -0.62027 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47205 -0.46750 -0.44921 -0.44087 -0.43051 Alpha occ. eigenvalues -- -0.41330 -0.40904 -0.39088 -0.37101 -0.36565 Alpha occ. eigenvalues -- -0.35562 -0.35468 -0.34008 -0.33069 -0.28831 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01396 0.01889 0.03324 Alpha virt. eigenvalues -- 0.03656 0.04072 0.05094 0.05547 0.05896 Alpha virt. eigenvalues -- 0.06266 0.07215 0.08213 0.08563 0.08833 Alpha virt. eigenvalues -- 0.09910 0.10347 0.10755 0.11359 0.11567 Alpha virt. eigenvalues -- 0.11920 0.12471 0.12823 0.13472 0.14439 Alpha virt. eigenvalues -- 0.14670 0.15238 0.15688 0.16229 0.16395 Alpha virt. eigenvalues -- 0.17198 0.18167 0.20080 0.20539 0.20801 Alpha virt. eigenvalues -- 0.21160 0.22856 0.22937 0.24348 0.24930 Alpha virt. eigenvalues -- 0.25703 0.26262 0.26759 0.28079 0.29524 Alpha virt. eigenvalues -- 0.30319 0.30515 0.30928 0.32898 0.33449 Alpha virt. eigenvalues -- 0.33969 0.35526 0.36194 0.36941 0.37655 Alpha virt. eigenvalues -- 0.39798 0.41178 0.42056 0.42235 0.43506 Alpha virt. eigenvalues -- 0.44428 0.46188 0.46716 0.47211 0.48904 Alpha virt. eigenvalues -- 0.51195 0.51345 0.52132 0.54717 0.55184 Alpha virt. eigenvalues -- 0.55721 0.57298 0.58143 0.60238 0.60988 Alpha virt. eigenvalues -- 0.62150 0.62995 0.63677 0.63853 0.65067 Alpha virt. eigenvalues -- 0.66346 0.67065 0.67312 0.70547 0.70849 Alpha virt. eigenvalues -- 0.71901 0.72293 0.73420 0.74241 0.75114 Alpha virt. eigenvalues -- 0.75443 0.76395 0.77455 0.80266 0.80929 Alpha virt. eigenvalues -- 0.83210 0.85833 0.86575 0.88223 0.89264 Alpha virt. eigenvalues -- 0.92234 0.94067 0.95518 0.97454 0.98414 Alpha virt. eigenvalues -- 1.04006 1.05330 1.06665 1.08556 1.09043 Alpha virt. eigenvalues -- 1.13127 1.14713 1.15530 1.18227 1.18954 Alpha virt. eigenvalues -- 1.23315 1.23888 1.25435 1.27061 1.28436 Alpha virt. eigenvalues -- 1.29362 1.31071 1.32952 1.35486 1.36876 Alpha virt. eigenvalues -- 1.38138 1.38577 1.39953 1.43551 1.44077 Alpha virt. eigenvalues -- 1.46139 1.47681 1.48669 1.51033 1.52506 Alpha virt. eigenvalues -- 1.57123 1.65093 1.68294 1.69478 1.72961 Alpha virt. eigenvalues -- 1.73778 1.77942 1.80011 1.80538 1.82430 Alpha virt. eigenvalues -- 1.84298 1.86687 1.87266 1.88369 1.89865 Alpha virt. eigenvalues -- 1.91671 1.93535 1.97998 1.99876 2.02077 Alpha virt. eigenvalues -- 2.02903 2.07588 2.09195 2.12002 2.14082 Alpha virt. eigenvalues -- 2.16140 2.18096 2.19677 2.21534 2.22852 Alpha virt. eigenvalues -- 2.23683 2.25739 2.27143 2.28568 2.30681 Alpha virt. eigenvalues -- 2.32577 2.33603 2.35009 2.37573 2.38637 Alpha virt. eigenvalues -- 2.39597 2.42696 2.43702 2.46512 2.47279 Alpha virt. eigenvalues -- 2.51814 2.56405 2.57171 2.60872 2.64472 Alpha virt. eigenvalues -- 2.70405 2.73787 2.75538 2.76773 2.78100 Alpha virt. eigenvalues -- 2.80002 2.80938 2.81527 2.83471 2.84823 Alpha virt. eigenvalues -- 2.87097 2.90121 2.91214 2.98234 3.03593 Alpha virt. eigenvalues -- 3.12014 3.20649 3.21804 3.23697 3.26777 Alpha virt. eigenvalues -- 3.27629 3.28648 3.29437 3.32905 3.35975 Alpha virt. eigenvalues -- 3.40599 3.41867 3.44023 3.44734 3.47423 Alpha virt. eigenvalues -- 3.49569 3.51067 3.52600 3.54715 3.55461 Alpha virt. eigenvalues -- 3.55907 3.58781 3.60682 3.60838 3.63594 Alpha virt. eigenvalues -- 3.65338 3.65850 3.69899 3.72941 3.73953 Alpha virt. eigenvalues -- 3.80104 3.81716 3.85865 3.90941 3.93772 Alpha virt. eigenvalues -- 4.18899 4.19710 4.21142 4.23243 4.23791 Alpha virt. eigenvalues -- 4.27806 4.31093 4.39661 4.41613 4.42208 Alpha virt. eigenvalues -- 4.46359 5.97200 6.40384 6.43802 6.49430 Alpha virt. eigenvalues -- 9.10146 9.10290 9.23258 9.27060 9.46459 Alpha virt. eigenvalues -- 11.54684 11.66535 11.74013 23.85183 23.89520 Alpha virt. eigenvalues -- 23.96517 23.99477 24.01469 24.04322 66.89335 Alpha virt. eigenvalues -- 141.47417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760781 0.238761 0.013798 -0.053964 0.042807 -0.024174 2 Si 0.238761 11.529545 0.298210 -0.063238 -0.042932 0.001730 3 C 0.013798 0.298210 5.728247 0.093045 -0.066545 0.012179 4 C -0.053964 -0.063238 0.093045 5.301028 0.125476 -0.032639 5 C 0.042807 -0.042932 -0.066545 0.125476 5.382289 0.399129 6 H -0.024174 0.001730 0.012179 -0.032639 0.399129 0.608666 7 H -0.081749 0.018611 -0.009816 -0.049524 0.463859 -0.040315 8 H -0.008205 0.014290 -0.070006 0.453391 -0.054549 -0.008769 9 H 0.018775 0.003660 -0.018905 0.396386 -0.042554 -0.000698 10 H -0.015218 -0.006612 0.400876 -0.056375 0.020223 -0.000147 11 H 0.000981 -0.034323 0.383810 -0.018260 0.013575 -0.000185 12 F 0.049190 0.290465 0.017365 -0.008157 -0.025406 -0.000070 13 C -0.029936 0.268045 -0.077576 0.071046 -0.017089 -0.000998 14 C 0.042982 -0.112755 -0.003758 0.004123 -0.016690 -0.000151 15 H -0.001449 -0.002851 -0.000613 -0.000457 -0.000470 0.000001 16 H 0.000496 0.007064 0.000728 0.000306 -0.000075 -0.000000 17 H -0.004995 0.000111 -0.001987 -0.000487 0.001940 0.000007 18 H -0.000452 -0.031409 -0.010859 0.001014 0.001514 0.000008 19 H -0.000905 0.001245 0.007525 -0.006307 -0.001795 0.000031 20 H 0.396352 -0.029276 -0.001292 0.014202 -0.015646 -0.001320 21 H 0.373974 -0.010429 -0.014298 0.013327 -0.035413 -0.012375 7 8 9 10 11 12 1 C -0.081749 -0.008205 0.018775 -0.015218 0.000981 0.049190 2 Si 0.018611 0.014290 0.003660 -0.006612 -0.034323 0.290465 3 C -0.009816 -0.070006 -0.018905 0.400876 0.383810 0.017365 4 C -0.049524 0.453391 0.396386 -0.056375 -0.018260 -0.008157 5 C 0.463859 -0.054549 -0.042554 0.020223 0.013575 -0.025406 6 H -0.040315 -0.008769 -0.000698 -0.000147 -0.000185 -0.000070 7 H 0.588050 0.007966 -0.007835 0.000813 -0.000246 -0.000648 8 H 0.007966 0.604599 -0.040334 0.007613 -0.010800 -0.000153 9 H -0.007835 -0.040334 0.604914 -0.011535 -0.000667 -0.000045 10 H 0.000813 0.007613 -0.011535 0.563017 -0.030085 -0.001521 11 H -0.000246 -0.010800 -0.000667 -0.030085 0.575033 0.000666 12 F -0.000648 -0.000153 -0.000045 -0.001521 0.000666 9.253080 13 C 0.000836 -0.001133 -0.001450 -0.001268 0.001518 -0.023509 14 C -0.000693 -0.000125 0.000347 -0.001717 0.002816 -0.020149 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003303 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000505 18 H 0.000003 0.000057 -0.000001 0.000029 0.001403 -0.003716 19 H 0.000001 0.000170 0.000022 0.000037 0.000431 0.002367 20 H -0.008444 -0.000139 -0.000179 0.000020 0.000007 -0.002603 21 H 0.007515 0.001013 -0.000134 -0.000136 -0.000177 0.000634 13 14 15 16 17 18 1 C -0.029936 0.042982 -0.001449 0.000496 -0.004995 -0.000452 2 Si 0.268045 -0.112755 -0.002851 0.007064 0.000111 -0.031409 3 C -0.077576 -0.003758 -0.000613 0.000728 -0.001987 -0.010859 4 C 0.071046 0.004123 -0.000457 0.000306 -0.000487 0.001014 5 C -0.017089 -0.016690 -0.000470 -0.000075 0.001940 0.001514 6 H -0.000998 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001133 -0.000125 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001268 -0.001717 0.000006 0.000004 0.000001 0.000029 11 H 0.001518 0.002816 0.000005 -0.000015 0.000015 0.001403 12 F -0.023509 -0.020149 0.003303 -0.000235 -0.000505 -0.003716 13 C 5.537137 0.073215 -0.069273 -0.028843 -0.045739 0.413250 14 C 0.073215 5.339200 0.444879 0.396356 0.415608 -0.026757 15 H -0.069273 0.444879 0.548013 -0.031163 -0.031758 -0.005074 16 H -0.028843 0.396356 -0.031163 0.586901 -0.032749 -0.007469 17 H -0.045739 0.415608 -0.031758 -0.032749 0.577116 0.007489 18 H 0.413250 -0.026757 -0.005074 -0.007469 0.007489 0.572345 19 H 0.378041 -0.039733 0.007425 -0.007810 -0.005902 -0.035212 20 H -0.004138 0.001955 0.000073 0.000009 -0.000202 -0.000101 21 H 0.009769 -0.002906 0.000086 -0.000100 0.000591 -0.000046 19 20 21 1 C -0.000905 0.396352 0.373974 2 Si 0.001245 -0.029276 -0.010429 3 C 0.007525 -0.001292 -0.014298 4 C -0.006307 0.014202 0.013327 5 C -0.001795 -0.015646 -0.035413 6 H 0.000031 -0.001320 -0.012375 7 H 0.000001 -0.008444 0.007515 8 H 0.000170 -0.000139 0.001013 9 H 0.000022 -0.000179 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000431 0.000007 -0.000177 12 F 0.002367 -0.002603 0.000634 13 C 0.378041 -0.004138 0.009769 14 C -0.039733 0.001955 -0.002906 15 H 0.007425 0.000073 0.000086 16 H -0.007810 0.000009 -0.000100 17 H -0.005902 -0.000202 0.000591 18 H -0.035212 -0.000101 -0.000046 19 H 0.579648 0.000100 -0.000065 20 H 0.000100 0.561116 -0.031813 21 H -0.000065 -0.031813 0.578045 Mulliken charges: 1 1 C -0.717851 2 Si 1.662088 3 C -0.680128 4 C -0.183937 5 C -0.131647 6 H 0.100092 7 H 0.111608 8 H 0.105104 9 H 0.100231 10 H 0.131975 11 H 0.114498 12 F -0.530353 13 C -0.451904 14 C -0.496047 15 H 0.139309 16 H 0.116598 17 H 0.121433 18 H 0.123983 19 H 0.120689 20 H 0.121319 21 H 0.122940 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473592 2 Si 1.662088 3 C -0.433655 4 C 0.021398 5 C 0.080053 12 F -0.530353 13 C -0.207232 14 C -0.118707 APT charges: 1 1 C -0.294203 2 Si 1.580987 3 C -0.290837 4 C 0.115166 5 C 0.120505 6 H -0.059613 7 H -0.039940 8 H -0.044845 9 H -0.054463 10 H -0.019814 11 H -0.002951 12 F -0.695703 13 C -0.276619 14 C 0.091225 15 H -0.007653 16 H -0.046741 17 H -0.015182 18 H -0.026128 19 H -0.013930 20 H -0.008706 21 H -0.010555 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313463 2 Si 1.580987 3 C -0.313602 4 C 0.015857 5 C 0.020952 12 F -0.695703 13 C -0.316677 14 C 0.021649 Electronic spatial extent (au): = 1313.2123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3885 Y= 0.5004 Z= -1.7679 Tot= 1.8780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2718 YY= -57.9114 ZZ= -60.6596 XY= 0.3469 XZ= -1.9469 YZ= 1.3223 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3425 YY= 0.7029 ZZ= -2.0454 XY= 0.3469 XZ= -1.9469 YZ= 1.3223 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0937 YYY= -6.4734 ZZZ= 4.9985 XYY= 2.1220 XXY= -3.2717 XXZ= 4.4385 XZZ= -1.2371 YZZ= 2.0551 YYZ= 3.0989 XYZ= 2.4056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.0270 YYYY= -363.3166 ZZZZ= -289.0648 XXXY= -7.4635 XXXZ= 3.9357 YYYX= -6.4366 YYYZ= -8.9030 ZZZX= 2.2520 ZZZY= -3.1294 XXYY= -256.3303 XXZZ= -242.2148 YYZZ= -107.1539 XXYZ= -5.0443 YYXZ= 1.6639 ZZXY= 1.3362 N-N= 4.848813743701D+02 E-N=-2.446110413088D+03 KE= 6.240379650636D+02 Exact polarizability: 108.106 0.790 88.511 -0.629 2.806 80.909 Approx polarizability: 132.884 -0.430 124.777 -0.202 0.461 122.114 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004343 0.000065815 0.000007640 2 14 0.000018861 0.000156685 -0.000018674 3 6 0.000081824 0.000008679 0.000027310 4 6 0.000058008 -0.000035998 0.000018147 5 6 0.000020636 -0.000010239 -0.000001332 6 1 -0.000001460 -0.000004458 -0.000000655 7 1 0.000002980 -0.000001590 -0.000000000 8 1 0.000004029 -0.000003824 0.000000527 9 1 0.000005482 -0.000005068 0.000001736 10 1 0.000010149 0.000000181 0.000002953 11 1 0.000010249 0.000000811 0.000002457 12 9 -0.000052779 -0.000077665 -0.000055882 13 6 -0.000037983 -0.000056979 -0.000018890 14 6 -0.000088536 -0.000031812 0.000016835 15 1 -0.000007526 -0.000005575 0.000000928 16 1 -0.000006258 0.000006182 0.000002661 17 1 -0.000012813 -0.000004134 0.000007042 18 1 -0.000004796 -0.000004493 0.000005461 19 1 -0.000000257 -0.000008490 -0.000003150 20 1 -0.000002845 0.000004320 0.000002698 21 1 -0.000001308 0.000007650 0.000002187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156685 RMS 0.000033292 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8947540740 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000082 0.000027 -0.000024 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034856097 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51645483D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.24D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.55D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10939 -24.64793 -10.17191 -10.17095 -10.16603 Alpha occ. eigenvalues -- -10.16094 -10.15282 -10.15253 -5.27938 -3.64017 Alpha occ. eigenvalues -- -3.63670 -3.63596 -1.16479 -0.80767 -0.76052 Alpha occ. eigenvalues -- -0.71193 -0.65207 -0.62030 -0.57002 -0.51461 Alpha occ. eigenvalues -- -0.47200 -0.46747 -0.44931 -0.44097 -0.43047 Alpha occ. eigenvalues -- -0.41328 -0.40910 -0.39091 -0.37101 -0.36568 Alpha occ. eigenvalues -- -0.35567 -0.35458 -0.34005 -0.33065 -0.28837 Alpha occ. eigenvalues -- -0.28364 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01396 0.01890 0.03325 Alpha virt. eigenvalues -- 0.03660 0.04072 0.05094 0.05548 0.05894 Alpha virt. eigenvalues -- 0.06262 0.07215 0.08214 0.08564 0.08832 Alpha virt. eigenvalues -- 0.09905 0.10348 0.10757 0.11362 0.11567 Alpha virt. eigenvalues -- 0.11922 0.12464 0.12822 0.13471 0.14436 Alpha virt. eigenvalues -- 0.14672 0.15241 0.15678 0.16229 0.16394 Alpha virt. eigenvalues -- 0.17193 0.18163 0.20082 0.20549 0.20811 Alpha virt. eigenvalues -- 0.21163 0.22856 0.22939 0.24356 0.24930 Alpha virt. eigenvalues -- 0.25705 0.26266 0.26754 0.28079 0.29522 Alpha virt. eigenvalues -- 0.30322 0.30511 0.30919 0.32896 0.33451 Alpha virt. eigenvalues -- 0.33971 0.35520 0.36191 0.36943 0.37648 Alpha virt. eigenvalues -- 0.39791 0.41174 0.42064 0.42229 0.43509 Alpha virt. eigenvalues -- 0.44420 0.46183 0.46704 0.47223 0.48909 Alpha virt. eigenvalues -- 0.51204 0.51347 0.52127 0.54717 0.55189 Alpha virt. eigenvalues -- 0.55724 0.57296 0.58152 0.60237 0.60989 Alpha virt. eigenvalues -- 0.62148 0.62998 0.63682 0.63857 0.65071 Alpha virt. eigenvalues -- 0.66344 0.67076 0.67316 0.70550 0.70849 Alpha virt. eigenvalues -- 0.71891 0.72297 0.73416 0.74229 0.75114 Alpha virt. eigenvalues -- 0.75436 0.76396 0.77435 0.80252 0.80927 Alpha virt. eigenvalues -- 0.83217 0.85837 0.86570 0.88247 0.89269 Alpha virt. eigenvalues -- 0.92254 0.94058 0.95536 0.97476 0.98418 Alpha virt. eigenvalues -- 1.04020 1.05323 1.06680 1.08562 1.09020 Alpha virt. eigenvalues -- 1.13124 1.14708 1.15515 1.18227 1.18947 Alpha virt. eigenvalues -- 1.23307 1.23893 1.25445 1.27062 1.28444 Alpha virt. eigenvalues -- 1.29378 1.31081 1.32940 1.35475 1.36855 Alpha virt. eigenvalues -- 1.38141 1.38576 1.39952 1.43548 1.44063 Alpha virt. eigenvalues -- 1.46132 1.47672 1.48687 1.51039 1.52495 Alpha virt. eigenvalues -- 1.57140 1.65100 1.68298 1.69477 1.72952 Alpha virt. eigenvalues -- 1.73773 1.77957 1.80035 1.80530 1.82424 Alpha virt. eigenvalues -- 1.84287 1.86689 1.87290 1.88377 1.89883 Alpha virt. eigenvalues -- 1.91659 1.93574 1.98010 1.99875 2.02085 Alpha virt. eigenvalues -- 2.02891 2.07596 2.09200 2.12018 2.14084 Alpha virt. eigenvalues -- 2.16138 2.18084 2.19686 2.21542 2.22854 Alpha virt. eigenvalues -- 2.23703 2.25752 2.27142 2.28580 2.30669 Alpha virt. eigenvalues -- 2.32557 2.33688 2.35022 2.37580 2.38635 Alpha virt. eigenvalues -- 2.39598 2.42698 2.43691 2.46494 2.47270 Alpha virt. eigenvalues -- 2.51801 2.56391 2.57148 2.60857 2.64452 Alpha virt. eigenvalues -- 2.70421 2.73799 2.75553 2.76773 2.78099 Alpha virt. eigenvalues -- 2.80006 2.80943 2.81537 2.83489 2.84812 Alpha virt. eigenvalues -- 2.87101 2.90100 2.91212 2.98223 3.03599 Alpha virt. eigenvalues -- 3.12004 3.20663 3.21818 3.23703 3.26777 Alpha virt. eigenvalues -- 3.27630 3.28666 3.29462 3.32928 3.35974 Alpha virt. eigenvalues -- 3.40585 3.41878 3.44007 3.44730 3.47416 Alpha virt. eigenvalues -- 3.49573 3.51077 3.52554 3.54711 3.55485 Alpha virt. eigenvalues -- 3.55891 3.58755 3.60687 3.60850 3.63619 Alpha virt. eigenvalues -- 3.65317 3.65864 3.69891 3.72941 3.73944 Alpha virt. eigenvalues -- 3.80138 3.81722 3.85867 3.90947 3.93725 Alpha virt. eigenvalues -- 4.18898 4.19716 4.21139 4.23233 4.23785 Alpha virt. eigenvalues -- 4.27811 4.31093 4.39652 4.41633 4.42243 Alpha virt. eigenvalues -- 4.46366 5.97208 6.40380 6.43799 6.49428 Alpha virt. eigenvalues -- 9.10143 9.10287 9.23252 9.27048 9.46442 Alpha virt. eigenvalues -- 11.54666 11.66567 11.73984 23.85188 23.89527 Alpha virt. eigenvalues -- 23.96523 23.99484 24.01464 24.04315 66.89323 Alpha virt. eigenvalues -- 141.47425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759326 0.239409 0.013558 -0.053622 0.043472 -0.024326 2 Si 0.239409 11.529688 0.297259 -0.063248 -0.042922 0.001757 3 C 0.013558 0.297259 5.729648 0.093675 -0.067221 0.012158 4 C -0.053622 -0.063248 0.093675 5.300600 0.125384 -0.032576 5 C 0.043472 -0.042922 -0.067221 0.125384 5.382340 0.399240 6 H -0.024326 0.001757 0.012158 -0.032576 0.399240 0.608625 7 H -0.081650 0.018555 -0.009741 -0.049554 0.463776 -0.040325 8 H -0.008142 0.014272 -0.069962 0.453274 -0.054542 -0.008779 9 H 0.018779 0.003686 -0.018983 0.396506 -0.042631 -0.000694 10 H -0.015146 -0.006601 0.400796 -0.056393 0.020168 -0.000146 11 H 0.000950 -0.034162 0.383658 -0.018393 0.013703 -0.000186 12 F 0.049045 0.290509 0.017254 -0.008147 -0.025240 -0.000071 13 C -0.030015 0.267790 -0.077315 0.070961 -0.017104 -0.000992 14 C 0.042908 -0.112376 -0.003705 0.004010 -0.016628 -0.000152 15 H -0.001447 -0.002878 -0.000622 -0.000456 -0.000472 0.000001 16 H 0.000508 0.007084 0.000728 0.000306 -0.000077 -0.000000 17 H -0.005040 0.000113 -0.002012 -0.000486 0.001969 0.000007 18 H -0.000526 -0.031289 -0.010945 0.001036 0.001530 0.000008 19 H -0.000881 0.001221 0.007474 -0.006300 -0.001783 0.000031 20 H 0.396625 -0.029381 -0.001243 0.014206 -0.015854 -0.001317 21 H 0.373995 -0.010503 -0.014246 0.013334 -0.035525 -0.012373 7 8 9 10 11 12 1 C -0.081650 -0.008142 0.018779 -0.015146 0.000950 0.049045 2 Si 0.018555 0.014272 0.003686 -0.006601 -0.034162 0.290509 3 C -0.009741 -0.069962 -0.018983 0.400796 0.383658 0.017254 4 C -0.049554 0.453274 0.396506 -0.056393 -0.018393 -0.008147 5 C 0.463776 -0.054542 -0.042631 0.020168 0.013703 -0.025240 6 H -0.040325 -0.008779 -0.000694 -0.000146 -0.000186 -0.000071 7 H 0.588063 0.007967 -0.007843 0.000810 -0.000246 -0.000647 8 H 0.007967 0.604698 -0.040356 0.007618 -0.010782 -0.000153 9 H -0.007843 -0.040356 0.604980 -0.011551 -0.000673 -0.000046 10 H 0.000810 0.007618 -0.011551 0.563095 -0.030075 -0.001545 11 H -0.000246 -0.010782 -0.000673 -0.030075 0.575207 0.000673 12 F -0.000647 -0.000153 -0.000046 -0.001545 0.000673 9.252838 13 C 0.000841 -0.001133 -0.001451 -0.001262 0.001470 -0.023351 14 C -0.000693 -0.000119 0.000349 -0.001712 0.002810 -0.020193 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003295 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000030 0.001406 -0.003689 19 H 0.000000 0.000170 0.000022 0.000038 0.000431 0.002350 20 H -0.008437 -0.000140 -0.000178 0.000019 0.000007 -0.002594 21 H 0.007515 0.001009 -0.000133 -0.000138 -0.000178 0.000634 13 14 15 16 17 18 1 C -0.030015 0.042908 -0.001447 0.000508 -0.005040 -0.000526 2 Si 0.267790 -0.112376 -0.002878 0.007084 0.000113 -0.031289 3 C -0.077315 -0.003705 -0.000622 0.000728 -0.002012 -0.010945 4 C 0.070961 0.004010 -0.000456 0.000306 -0.000486 0.001036 5 C -0.017104 -0.016628 -0.000472 -0.000077 0.001969 0.001530 6 H -0.000992 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000841 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001133 -0.000119 0.000003 -0.000001 0.000010 0.000057 9 H -0.001451 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001262 -0.001712 0.000006 0.000004 0.000001 0.000030 11 H 0.001470 0.002810 0.000005 -0.000015 0.000015 0.001406 12 F -0.023351 -0.020193 0.003295 -0.000233 -0.000510 -0.003689 13 C 5.537830 0.072613 -0.069404 -0.028723 -0.045730 0.413518 14 C 0.072613 5.339133 0.445066 0.396193 0.415625 -0.026886 15 H -0.069404 0.445066 0.547919 -0.031145 -0.031761 -0.005076 16 H -0.028723 0.396193 -0.031145 0.586838 -0.032729 -0.007428 17 H -0.045730 0.415625 -0.031761 -0.032729 0.577053 0.007481 18 H 0.413518 -0.026886 -0.005076 -0.007428 0.007481 0.572113 19 H 0.378036 -0.039554 0.007418 -0.007791 -0.005906 -0.035217 20 H -0.004197 0.001997 0.000072 0.000008 -0.000203 -0.000100 21 H 0.009865 -0.002944 0.000087 -0.000100 0.000593 -0.000047 19 20 21 1 C -0.000881 0.396625 0.373995 2 Si 0.001221 -0.029381 -0.010503 3 C 0.007474 -0.001243 -0.014246 4 C -0.006300 0.014206 0.013334 5 C -0.001783 -0.015854 -0.035525 6 H 0.000031 -0.001317 -0.012373 7 H 0.000000 -0.008437 0.007515 8 H 0.000170 -0.000140 0.001009 9 H 0.000022 -0.000178 -0.000133 10 H 0.000038 0.000019 -0.000138 11 H 0.000431 0.000007 -0.000178 12 F 0.002350 -0.002594 0.000634 13 C 0.378036 -0.004197 0.009865 14 C -0.039554 0.001997 -0.002944 15 H 0.007418 0.000072 0.000087 16 H -0.007791 0.000008 -0.000100 17 H -0.005906 -0.000203 0.000593 18 H -0.035217 -0.000100 -0.000047 19 H 0.579462 0.000101 -0.000066 20 H 0.000101 0.561097 -0.031821 21 H -0.000066 -0.031821 0.578076 Mulliken charges: 1 1 C -0.717779 2 Si 1.662017 3 C -0.680210 4 C -0.184118 5 C -0.131583 6 H 0.100111 7 H 0.111596 8 H 0.105031 9 H 0.100217 10 H 0.131983 11 H 0.114375 12 F -0.530178 13 C -0.452247 14 C -0.495741 15 H 0.139385 16 H 0.116575 17 H 0.121504 18 H 0.124020 19 H 0.120744 20 H 0.121333 21 H 0.122966 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473479 2 Si 1.662017 3 C -0.433852 4 C 0.021130 5 C 0.080123 12 F -0.530178 13 C -0.207483 14 C -0.118277 APT charges: 1 1 C -0.293659 2 Si 1.580657 3 C -0.290999 4 C 0.115303 5 C 0.120417 6 H -0.059596 7 H -0.039951 8 H -0.044879 9 H -0.054492 10 H -0.019882 11 H -0.003046 12 F -0.695619 13 C -0.276560 14 C 0.090877 15 H -0.007572 16 H -0.046726 17 H -0.015111 18 H -0.025940 19 H -0.013773 20 H -0.008804 21 H -0.010642 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313106 2 Si 1.580657 3 C -0.313928 4 C 0.015932 5 C 0.020869 12 F -0.695619 13 C -0.316274 14 C 0.021468 Electronic spatial extent (au): = 1312.9718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3810 Y= 0.5048 Z= -1.7677 Tot= 1.8774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2680 YY= -57.9171 ZZ= -60.6604 XY= 0.3418 XZ= -1.9474 YZ= 1.3236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3472 YY= 0.6981 ZZ= -2.0453 XY= 0.3418 XZ= -1.9474 YZ= 1.3236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1231 YYY= -6.4706 ZZZ= 4.9898 XYY= 2.1324 XXY= -3.2689 XXZ= 4.4399 XZZ= -1.2264 YZZ= 2.0584 YYZ= 3.0946 XYZ= 2.4070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6096 YYYY= -363.3169 ZZZZ= -289.1323 XXXY= -7.2911 XXXZ= 3.9522 YYYX= -6.3042 YYYZ= -8.8996 ZZZX= 2.2775 ZZZY= -3.1394 XXYY= -256.2551 XXZZ= -242.1603 YYZZ= -107.1673 XXYZ= -5.0508 YYXZ= 1.6697 ZZXY= 1.3879 N-N= 4.848947540740D+02 E-N=-2.446136842105D+03 KE= 6.240378935306D+02 Exact polarizability: 108.099 0.770 88.512 -0.640 2.806 80.914 Approx polarizability: 132.881 -0.459 124.781 -0.221 0.460 122.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092472 0.000056889 0.000000411 2 14 -0.000382963 0.000021897 -0.000042894 3 6 -0.000018884 -0.000156643 -0.000005681 4 6 0.000088838 -0.000041657 0.000026574 5 6 0.000131353 0.000001951 0.000010210 6 1 0.000004879 -0.000005131 0.000002188 7 1 0.000015386 -0.000000977 0.000001948 8 1 0.000013676 -0.000004465 0.000002256 9 1 0.000003161 0.000006584 -0.000001471 10 1 -0.000002693 -0.000021275 -0.000007863 11 1 0.000005160 -0.000002628 -0.000007440 12 9 0.000050252 0.000035821 -0.000165536 13 6 -0.000093907 0.000092203 0.000166268 14 6 0.000054962 0.000015595 -0.000005628 15 1 0.000017464 0.000001191 -0.000004712 16 1 -0.000006966 -0.000010708 -0.000013469 17 1 0.000016730 0.000005077 0.000000427 18 1 -0.000011416 0.000006670 0.000025355 19 1 0.000000619 -0.000003543 0.000008951 20 1 0.000010501 -0.000004746 0.000005975 21 1 0.000011378 0.000007895 0.000004130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382963 RMS 0.000068580 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9824919460 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000082 -0.000027 0.000024 Rot= 1.000000 -0.000000 -0.000000 0.000006 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034856093 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51689667D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10921 -24.64781 -10.17203 -10.17104 -10.16593 Alpha occ. eigenvalues -- -10.16068 -10.15278 -10.15268 -5.27924 -3.64003 Alpha occ. eigenvalues -- -3.63654 -3.63582 -1.16476 -0.80780 -0.76035 Alpha occ. eigenvalues -- -0.71213 -0.65213 -0.62023 -0.57011 -0.51459 Alpha occ. eigenvalues -- -0.47213 -0.46755 -0.44917 -0.44084 -0.43058 Alpha occ. eigenvalues -- -0.41331 -0.40898 -0.39083 -0.37100 -0.36561 Alpha occ. eigenvalues -- -0.35561 -0.35485 -0.34012 -0.33073 -0.28818 Alpha occ. eigenvalues -- -0.28380 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01397 0.01890 0.03327 Alpha virt. eigenvalues -- 0.03654 0.04072 0.05094 0.05547 0.05895 Alpha virt. eigenvalues -- 0.06269 0.07220 0.08216 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09918 0.10345 0.10766 0.11363 0.11573 Alpha virt. eigenvalues -- 0.11924 0.12473 0.12824 0.13474 0.14439 Alpha virt. eigenvalues -- 0.14672 0.15239 0.15694 0.16234 0.16395 Alpha virt. eigenvalues -- 0.17202 0.18173 0.20078 0.20545 0.20800 Alpha virt. eigenvalues -- 0.21158 0.22854 0.22944 0.24346 0.24931 Alpha virt. eigenvalues -- 0.25711 0.26258 0.26765 0.28083 0.29526 Alpha virt. eigenvalues -- 0.30322 0.30517 0.30937 0.32902 0.33455 Alpha virt. eigenvalues -- 0.33966 0.35532 0.36192 0.36941 0.37668 Alpha virt. eigenvalues -- 0.39802 0.41180 0.42058 0.42240 0.43493 Alpha virt. eigenvalues -- 0.44431 0.46193 0.46716 0.47208 0.48898 Alpha virt. eigenvalues -- 0.51201 0.51344 0.52137 0.54724 0.55189 Alpha virt. eigenvalues -- 0.55726 0.57295 0.58150 0.60243 0.60993 Alpha virt. eigenvalues -- 0.62158 0.62996 0.63683 0.63864 0.65075 Alpha virt. eigenvalues -- 0.66343 0.67077 0.67325 0.70550 0.70846 Alpha virt. eigenvalues -- 0.71910 0.72298 0.73413 0.74257 0.75120 Alpha virt. eigenvalues -- 0.75451 0.76418 0.77455 0.80275 0.80938 Alpha virt. eigenvalues -- 0.83225 0.85849 0.86604 0.88211 0.89277 Alpha virt. eigenvalues -- 0.92229 0.94086 0.95534 0.97454 0.98429 Alpha virt. eigenvalues -- 1.03999 1.05356 1.06654 1.08566 1.09061 Alpha virt. eigenvalues -- 1.13124 1.14729 1.15539 1.18228 1.18953 Alpha virt. eigenvalues -- 1.23330 1.23890 1.25449 1.27060 1.28439 Alpha virt. eigenvalues -- 1.29358 1.31072 1.32954 1.35477 1.36898 Alpha virt. eigenvalues -- 1.38136 1.38575 1.39962 1.43565 1.44102 Alpha virt. eigenvalues -- 1.46134 1.47697 1.48668 1.51031 1.52522 Alpha virt. eigenvalues -- 1.57110 1.65121 1.68286 1.69488 1.72975 Alpha virt. eigenvalues -- 1.73792 1.77947 1.80014 1.80549 1.82433 Alpha virt. eigenvalues -- 1.84295 1.86694 1.87261 1.88365 1.89869 Alpha virt. eigenvalues -- 1.91704 1.93550 1.98038 1.99892 2.02050 Alpha virt. eigenvalues -- 2.02926 2.07610 2.09214 2.11987 2.14081 Alpha virt. eigenvalues -- 2.16159 2.18124 2.19681 2.21556 2.22851 Alpha virt. eigenvalues -- 2.23684 2.25751 2.27153 2.28577 2.30717 Alpha virt. eigenvalues -- 2.32603 2.33600 2.34996 2.37580 2.38633 Alpha virt. eigenvalues -- 2.39608 2.42693 2.43709 2.46520 2.47328 Alpha virt. eigenvalues -- 2.51821 2.56436 2.57244 2.60941 2.64485 Alpha virt. eigenvalues -- 2.70406 2.73790 2.75538 2.76780 2.78115 Alpha virt. eigenvalues -- 2.80018 2.80951 2.81547 2.83475 2.84852 Alpha virt. eigenvalues -- 2.87125 2.90140 2.91208 2.98229 3.03602 Alpha virt. eigenvalues -- 3.12056 3.20627 3.21796 3.23710 3.26783 Alpha virt. eigenvalues -- 3.27640 3.28676 3.29454 3.32900 3.35969 Alpha virt. eigenvalues -- 3.40599 3.41890 3.44032 3.44730 3.47403 Alpha virt. eigenvalues -- 3.49558 3.51080 3.52650 3.54728 3.55473 Alpha virt. eigenvalues -- 3.55939 3.58796 3.60672 3.60857 3.63587 Alpha virt. eigenvalues -- 3.65380 3.65862 3.69948 3.72953 3.73969 Alpha virt. eigenvalues -- 3.80034 3.81742 3.85867 3.90906 3.93767 Alpha virt. eigenvalues -- 4.18907 4.19709 4.21150 4.23243 4.23808 Alpha virt. eigenvalues -- 4.27800 4.31095 4.39690 4.41637 4.42178 Alpha virt. eigenvalues -- 4.46353 5.97248 6.40401 6.43814 6.49442 Alpha virt. eigenvalues -- 9.10160 9.10305 9.23289 9.27089 9.46490 Alpha virt. eigenvalues -- 11.54760 11.66553 11.74096 23.85177 23.89539 Alpha virt. eigenvalues -- 23.96528 23.99474 24.01481 24.04336 66.89366 Alpha virt. eigenvalues -- 141.47496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762933 0.238051 0.014767 -0.053801 0.041012 -0.024067 2 Si 0.238051 11.528884 0.298177 -0.063287 -0.042716 0.001719 3 C 0.014767 0.298177 5.729559 0.091923 -0.066741 0.012159 4 C -0.053801 -0.063287 0.091923 5.301588 0.125304 -0.032653 5 C 0.041012 -0.042716 -0.066741 0.125304 5.383979 0.399058 6 H -0.024067 0.001719 0.012159 -0.032653 0.399058 0.608655 7 H -0.081855 0.018690 -0.009892 -0.049520 0.463962 -0.040292 8 H -0.008330 0.014348 -0.070087 0.453521 -0.054552 -0.008759 9 H 0.018770 0.003648 -0.018779 0.396321 -0.042610 -0.000703 10 H -0.015341 -0.006579 0.400822 -0.056174 0.020250 -0.000148 11 H 0.000960 -0.034266 0.383733 -0.018106 0.013498 -0.000185 12 F 0.049443 0.290426 0.017355 -0.008230 -0.025502 -0.000069 13 C -0.030095 0.268190 -0.077492 0.071085 -0.017150 -0.001003 14 C 0.043154 -0.113117 -0.003757 0.004240 -0.016922 -0.000152 15 H -0.001445 -0.002825 -0.000620 -0.000459 -0.000463 0.000001 16 H 0.000491 0.007045 0.000729 0.000307 -0.000076 -0.000000 17 H -0.005003 0.000114 -0.001991 -0.000492 0.001955 0.000007 18 H -0.000468 -0.031570 -0.010897 0.001031 0.001526 0.000008 19 H -0.000915 0.001458 0.007521 -0.006366 -0.001755 0.000031 20 H 0.396292 -0.029212 -0.001324 0.014097 -0.015472 -0.001320 21 H 0.374003 -0.010492 -0.014340 0.013420 -0.035371 -0.012363 7 8 9 10 11 12 1 C -0.081855 -0.008330 0.018770 -0.015341 0.000960 0.049443 2 Si 0.018690 0.014348 0.003648 -0.006579 -0.034266 0.290426 3 C -0.009892 -0.070087 -0.018779 0.400822 0.383733 0.017355 4 C -0.049520 0.453521 0.396321 -0.056174 -0.018106 -0.008230 5 C 0.463962 -0.054552 -0.042610 0.020250 0.013498 -0.025502 6 H -0.040292 -0.008759 -0.000703 -0.000148 -0.000185 -0.000069 7 H 0.587965 0.007966 -0.007825 0.000817 -0.000245 -0.000656 8 H 0.007966 0.604544 -0.040307 0.007609 -0.010829 -0.000155 9 H -0.007825 -0.040307 0.604918 -0.011529 -0.000666 -0.000045 10 H 0.000817 0.007609 -0.011529 0.562990 -0.030103 -0.001548 11 H -0.000245 -0.010829 -0.000666 -0.030103 0.575035 0.000666 12 F -0.000656 -0.000155 -0.000045 -0.001548 0.000666 9.253567 13 C 0.000838 -0.001123 -0.001456 -0.001257 0.001465 -0.023656 14 C -0.000692 -0.000124 0.000347 -0.001717 0.002836 -0.020180 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003300 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000028 0.001411 -0.003757 19 H 0.000001 0.000171 0.000022 0.000037 0.000435 0.002383 20 H -0.008464 -0.000139 -0.000178 0.000021 0.000007 -0.002607 21 H 0.007510 0.001015 -0.000135 -0.000134 -0.000175 0.000626 13 14 15 16 17 18 1 C -0.030095 0.043154 -0.001445 0.000491 -0.005003 -0.000468 2 Si 0.268190 -0.113117 -0.002825 0.007045 0.000114 -0.031570 3 C -0.077492 -0.003757 -0.000620 0.000729 -0.001991 -0.010897 4 C 0.071085 0.004240 -0.000459 0.000307 -0.000492 0.001031 5 C -0.017150 -0.016922 -0.000463 -0.000076 0.001955 0.001526 6 H -0.001003 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000838 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001123 -0.000124 0.000003 -0.000001 0.000010 0.000057 9 H -0.001456 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001257 -0.001717 0.000006 0.000004 0.000001 0.000028 11 H 0.001465 0.002836 0.000005 -0.000016 0.000015 0.001411 12 F -0.023656 -0.020180 0.003300 -0.000235 -0.000506 -0.003757 13 C 5.537990 0.072964 -0.069250 -0.028821 -0.045850 0.413293 14 C 0.072964 5.339716 0.444855 0.396364 0.415653 -0.026649 15 H -0.069250 0.444855 0.548026 -0.031165 -0.031761 -0.005114 16 H -0.028821 0.396364 -0.031165 0.586966 -0.032773 -0.007449 17 H -0.045850 0.415653 -0.031761 -0.032773 0.577228 0.007496 18 H 0.413293 -0.026649 -0.005114 -0.007449 0.007496 0.572383 19 H 0.377760 -0.039711 0.007429 -0.007858 -0.005861 -0.035210 20 H -0.004150 0.001945 0.000073 0.000009 -0.000203 -0.000101 21 H 0.009779 -0.002885 0.000086 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000915 0.396292 0.374003 2 Si 0.001458 -0.029212 -0.010492 3 C 0.007521 -0.001324 -0.014340 4 C -0.006366 0.014097 0.013420 5 C -0.001755 -0.015472 -0.035371 6 H 0.000031 -0.001320 -0.012363 7 H 0.000001 -0.008464 0.007510 8 H 0.000171 -0.000139 0.001015 9 H 0.000022 -0.000178 -0.000135 10 H 0.000037 0.000021 -0.000134 11 H 0.000435 0.000007 -0.000175 12 F 0.002383 -0.002607 0.000626 13 C 0.377760 -0.004150 0.009779 14 C -0.039711 0.001945 -0.002885 15 H 0.007429 0.000073 0.000086 16 H -0.007858 0.000009 -0.000100 17 H -0.005861 -0.000203 0.000594 18 H -0.035210 -0.000101 -0.000046 19 H 0.579792 0.000100 -0.000067 20 H 0.000100 0.561016 -0.031809 21 H -0.000067 -0.031809 0.577888 Mulliken charges: 1 1 C -0.718557 2 Si 1.663313 3 C -0.680825 4 C -0.183749 5 C -0.131213 6 H 0.100076 7 H 0.111680 8 H 0.105162 9 H 0.100206 10 H 0.131943 11 H 0.114523 12 F -0.530620 13 C -0.452063 14 C -0.496170 15 H 0.139312 16 H 0.116579 17 H 0.121362 18 H 0.124022 19 H 0.120604 20 H 0.121419 21 H 0.122997 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474142 2 Si 1.663313 3 C -0.434359 4 C 0.021619 5 C 0.080543 12 F -0.530620 13 C -0.207437 14 C -0.118917 APT charges: 1 1 C -0.294686 2 Si 1.581661 3 C -0.291375 4 C 0.115225 5 C 0.120509 6 H -0.059628 7 H -0.039901 8 H -0.044826 9 H -0.054472 10 H -0.019669 11 H -0.002784 12 F -0.695681 13 C -0.277066 14 C 0.091401 15 H -0.007702 16 H -0.046779 17 H -0.015230 18 H -0.026195 19 H -0.013901 20 H -0.008520 21 H -0.010381 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313587 2 Si 1.581661 3 C -0.313828 4 C 0.015927 5 C 0.020980 12 F -0.695681 13 C -0.317162 14 C 0.021689 Electronic spatial extent (au): = 1312.5343 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3945 Y= 0.5038 Z= -1.7661 Tot= 1.8785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2800 YY= -57.9082 ZZ= -60.6524 XY= 0.3481 XZ= -1.9441 YZ= 1.3254 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3335 YY= 0.7054 ZZ= -2.0389 XY= 0.3481 XZ= -1.9441 YZ= 1.3254 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0548 YYY= -6.4644 ZZZ= 4.9958 XYY= 2.1083 XXY= -3.2721 XXZ= 4.4447 XZZ= -1.2427 YZZ= 2.0571 YYZ= 3.0963 XYZ= 2.4037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2452 YYYY= -363.4615 ZZZZ= -288.8219 XXXY= -7.5041 XXXZ= 3.9795 YYYX= -6.4448 YYYZ= -8.9344 ZZZX= 2.2613 ZZZY= -3.1492 XXYY= -256.2263 XXZZ= -242.0341 YYZZ= -107.1442 XXYZ= -5.0636 YYXZ= 1.6713 ZZXY= 1.3284 N-N= 4.849824919460D+02 E-N=-2.446316247553D+03 KE= 6.240409825784D+02 Exact polarizability: 108.053 0.788 88.508 -0.627 2.806 80.886 Approx polarizability: 132.814 -0.432 124.772 -0.198 0.462 122.077 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092906 -0.000057409 0.000000315 2 14 0.000383597 -0.000022809 0.000042674 3 6 0.000019368 0.000156517 0.000003543 4 6 -0.000088423 0.000041013 -0.000026327 5 6 -0.000132851 -0.000002344 -0.000009936 6 1 -0.000005157 0.000003600 -0.000001461 7 1 -0.000015553 -0.000000673 -0.000002596 8 1 -0.000013260 0.000004773 -0.000003114 9 1 -0.000002829 -0.000007592 0.000000341 10 1 0.000003328 0.000020211 0.000006572 11 1 -0.000004288 0.000003018 0.000006409 12 9 -0.000050349 -0.000036706 0.000165174 13 6 0.000093695 -0.000091482 -0.000166409 14 6 -0.000054208 -0.000013948 0.000006571 15 1 -0.000017879 -0.000000535 0.000004917 16 1 0.000006299 0.000012855 0.000014858 17 1 -0.000017050 -0.000004716 0.000000739 18 1 0.000011948 -0.000004774 -0.000025789 19 1 0.000000002 0.000004826 -0.000008581 20 1 -0.000011416 0.000003988 -0.000004688 21 1 -0.000012068 -0.000007813 -0.000003212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383597 RMS 0.000068651 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9442759797 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000039 -0.000047 0.000073 Rot= 1.000000 -0.000006 -0.000018 -0.000004 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034855760 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51691186D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.69D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64789 -10.17197 -10.17100 -10.16598 Alpha occ. eigenvalues -- -10.16078 -10.15281 -10.15259 -5.27931 -3.64009 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16478 -0.80774 -0.76045 Alpha occ. eigenvalues -- -0.71203 -0.65211 -0.62027 -0.57007 -0.51460 Alpha occ. eigenvalues -- -0.47205 -0.46753 -0.44924 -0.44091 -0.43054 Alpha occ. eigenvalues -- -0.41328 -0.40905 -0.39086 -0.37099 -0.36567 Alpha occ. eigenvalues -- -0.35562 -0.35474 -0.34010 -0.33069 -0.28827 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01397 0.01889 0.03326 Alpha virt. eigenvalues -- 0.03656 0.04072 0.05094 0.05546 0.05896 Alpha virt. eigenvalues -- 0.06266 0.07219 0.08214 0.08565 0.08832 Alpha virt. eigenvalues -- 0.09914 0.10347 0.10759 0.11363 0.11568 Alpha virt. eigenvalues -- 0.11925 0.12467 0.12822 0.13472 0.14434 Alpha virt. eigenvalues -- 0.14674 0.15241 0.15687 0.16233 0.16396 Alpha virt. eigenvalues -- 0.17197 0.18173 0.20081 0.20548 0.20811 Alpha virt. eigenvalues -- 0.21158 0.22849 0.22939 0.24349 0.24933 Alpha virt. eigenvalues -- 0.25706 0.26265 0.26758 0.28083 0.29521 Alpha virt. eigenvalues -- 0.30327 0.30518 0.30937 0.32905 0.33439 Alpha virt. eigenvalues -- 0.33970 0.35525 0.36190 0.36941 0.37656 Alpha virt. eigenvalues -- 0.39795 0.41176 0.42061 0.42238 0.43500 Alpha virt. eigenvalues -- 0.44423 0.46196 0.46710 0.47226 0.48903 Alpha virt. eigenvalues -- 0.51204 0.51343 0.52116 0.54719 0.55193 Alpha virt. eigenvalues -- 0.55738 0.57297 0.58162 0.60239 0.60989 Alpha virt. eigenvalues -- 0.62156 0.62995 0.63679 0.63860 0.65069 Alpha virt. eigenvalues -- 0.66341 0.67075 0.67315 0.70545 0.70849 Alpha virt. eigenvalues -- 0.71912 0.72290 0.73412 0.74252 0.75122 Alpha virt. eigenvalues -- 0.75439 0.76416 0.77441 0.80267 0.80933 Alpha virt. eigenvalues -- 0.83232 0.85827 0.86584 0.88219 0.89284 Alpha virt. eigenvalues -- 0.92257 0.94070 0.95523 0.97473 0.98423 Alpha virt. eigenvalues -- 1.03977 1.05346 1.06684 1.08577 1.09047 Alpha virt. eigenvalues -- 1.13102 1.14720 1.15538 1.18222 1.18959 Alpha virt. eigenvalues -- 1.23319 1.23892 1.25464 1.27064 1.28424 Alpha virt. eigenvalues -- 1.29373 1.31085 1.32960 1.35478 1.36872 Alpha virt. eigenvalues -- 1.38144 1.38562 1.39954 1.43559 1.44093 Alpha virt. eigenvalues -- 1.46131 1.47683 1.48680 1.51029 1.52509 Alpha virt. eigenvalues -- 1.57141 1.65108 1.68271 1.69497 1.72961 Alpha virt. eigenvalues -- 1.73771 1.77943 1.80016 1.80570 1.82422 Alpha virt. eigenvalues -- 1.84284 1.86692 1.87275 1.88383 1.89868 Alpha virt. eigenvalues -- 1.91702 1.93581 1.98020 1.99887 2.02073 Alpha virt. eigenvalues -- 2.02890 2.07608 2.09192 2.12013 2.14096 Alpha virt. eigenvalues -- 2.16144 2.18114 2.19679 2.21547 2.22859 Alpha virt. eigenvalues -- 2.23710 2.25746 2.27150 2.28583 2.30666 Alpha virt. eigenvalues -- 2.32583 2.33645 2.35028 2.37582 2.38631 Alpha virt. eigenvalues -- 2.39602 2.42696 2.43719 2.46523 2.47298 Alpha virt. eigenvalues -- 2.51787 2.56363 2.57192 2.60927 2.64470 Alpha virt. eigenvalues -- 2.70411 2.73778 2.75549 2.76790 2.78085 Alpha virt. eigenvalues -- 2.80014 2.80948 2.81547 2.83489 2.84824 Alpha virt. eigenvalues -- 2.87110 2.90105 2.91242 2.98222 3.03596 Alpha virt. eigenvalues -- 3.12045 3.20659 3.21797 3.23708 3.26761 Alpha virt. eigenvalues -- 3.27647 3.28691 3.29467 3.32945 3.35922 Alpha virt. eigenvalues -- 3.40605 3.41893 3.44024 3.44738 3.47391 Alpha virt. eigenvalues -- 3.49562 3.51085 3.52599 3.54741 3.55474 Alpha virt. eigenvalues -- 3.55914 3.58767 3.60677 3.60852 3.63623 Alpha virt. eigenvalues -- 3.65333 3.65861 3.69934 3.72958 3.73941 Alpha virt. eigenvalues -- 3.80099 3.81730 3.85879 3.90908 3.93749 Alpha virt. eigenvalues -- 4.18905 4.19706 4.21155 4.23237 4.23795 Alpha virt. eigenvalues -- 4.27805 4.31096 4.39651 4.41617 4.42254 Alpha virt. eigenvalues -- 4.46365 5.97229 6.40388 6.43806 6.49431 Alpha virt. eigenvalues -- 9.10149 9.10295 9.23266 9.27065 9.46458 Alpha virt. eigenvalues -- 11.54715 11.66563 11.74034 23.85184 23.89538 Alpha virt. eigenvalues -- 23.96524 23.99480 24.01475 24.04324 66.89342 Alpha virt. eigenvalues -- 141.47462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761870 0.237971 0.014282 -0.053299 0.042292 -0.024148 2 Si 0.237971 11.529468 0.297958 -0.062856 -0.043026 0.001743 3 C 0.014282 0.297958 5.729324 0.092901 -0.067751 0.012243 4 C -0.053299 -0.062856 0.092901 5.300971 0.125521 -0.032566 5 C 0.042292 -0.043026 -0.067751 0.125521 5.382875 0.398922 6 H -0.024148 0.001743 0.012243 -0.032566 0.398922 0.608613 7 H -0.082078 0.018702 -0.009867 -0.049681 0.464233 -0.040266 8 H -0.008235 0.014284 -0.069845 0.453095 -0.054341 -0.008718 9 H 0.018691 0.003682 -0.018911 0.396598 -0.042654 -0.000700 10 H -0.015322 -0.006626 0.400852 -0.056455 0.020361 -0.000148 11 H 0.000942 -0.034206 0.383665 -0.018260 0.013687 -0.000188 12 F 0.049212 0.290508 0.017343 -0.008262 -0.025273 -0.000068 13 C -0.029958 0.268028 -0.077467 0.070921 -0.016950 -0.001003 14 C 0.043001 -0.112599 -0.003677 0.004050 -0.016857 -0.000152 15 H -0.001436 -0.002860 -0.000621 -0.000455 -0.000471 0.000001 16 H 0.000498 0.007058 0.000728 0.000305 -0.000072 -0.000000 17 H -0.005032 0.000116 -0.002000 -0.000482 0.001956 0.000007 18 H -0.000500 -0.031505 -0.010894 0.001041 0.001514 0.000008 19 H -0.000868 0.001310 0.007492 -0.006305 -0.001784 0.000031 20 H 0.396640 -0.029307 -0.001294 0.014090 -0.015773 -0.001330 21 H 0.373786 -0.010349 -0.014201 0.013231 -0.035243 -0.012313 7 8 9 10 11 12 1 C -0.082078 -0.008235 0.018691 -0.015322 0.000942 0.049212 2 Si 0.018702 0.014284 0.003682 -0.006626 -0.034206 0.290508 3 C -0.009867 -0.069845 -0.018911 0.400852 0.383665 0.017343 4 C -0.049681 0.453095 0.396598 -0.056455 -0.018260 -0.008262 5 C 0.464233 -0.054341 -0.042654 0.020361 0.013687 -0.025273 6 H -0.040266 -0.008718 -0.000700 -0.000148 -0.000188 -0.000068 7 H 0.588011 0.007967 -0.007883 0.000807 -0.000243 -0.000659 8 H 0.007967 0.604599 -0.040376 0.007608 -0.010755 -0.000153 9 H -0.007883 -0.040376 0.604987 -0.011589 -0.000662 -0.000045 10 H 0.000807 0.007608 -0.011589 0.563013 -0.030061 -0.001541 11 H -0.000243 -0.010755 -0.000662 -0.030061 0.575088 0.000668 12 F -0.000659 -0.000153 -0.000045 -0.001541 0.000668 9.252955 13 C 0.000842 -0.001105 -0.001453 -0.001243 0.001465 -0.023490 14 C -0.000692 -0.000116 0.000348 -0.001722 0.002821 -0.020228 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000028 0.001405 -0.003724 19 H 0.000000 0.000168 0.000021 0.000037 0.000432 0.002369 20 H -0.008482 -0.000143 -0.000176 0.000019 0.000007 -0.002599 21 H 0.007518 0.001026 -0.000134 -0.000136 -0.000175 0.000629 13 14 15 16 17 18 1 C -0.029958 0.043001 -0.001436 0.000498 -0.005032 -0.000500 2 Si 0.268028 -0.112599 -0.002860 0.007058 0.000116 -0.031505 3 C -0.077467 -0.003677 -0.000621 0.000728 -0.002000 -0.010894 4 C 0.070921 0.004050 -0.000455 0.000305 -0.000482 0.001041 5 C -0.016950 -0.016857 -0.000471 -0.000072 0.001956 0.001514 6 H -0.001003 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000842 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001105 -0.000116 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001243 -0.001722 0.000006 0.000004 0.000001 0.000028 11 H 0.001465 0.002821 0.000005 -0.000015 0.000015 0.001405 12 F -0.023490 -0.020228 0.003298 -0.000235 -0.000507 -0.003724 13 C 5.538224 0.072568 -0.069357 -0.028746 -0.045777 0.413472 14 C 0.072568 5.339579 0.444994 0.396256 0.415631 -0.026774 15 H -0.069357 0.444994 0.547980 -0.031157 -0.031766 -0.005090 16 H -0.028746 0.396256 -0.031157 0.586909 -0.032750 -0.007442 17 H -0.045777 0.415631 -0.031766 -0.032750 0.577155 0.007489 18 H 0.413472 -0.026774 -0.005090 -0.007442 0.007489 0.572256 19 H 0.377857 -0.039600 0.007424 -0.007826 -0.005890 -0.035206 20 H -0.004196 0.001992 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009783 -0.002916 0.000086 -0.000100 0.000598 -0.000046 19 20 21 1 C -0.000868 0.396640 0.373786 2 Si 0.001310 -0.029307 -0.010349 3 C 0.007492 -0.001294 -0.014201 4 C -0.006305 0.014090 0.013231 5 C -0.001784 -0.015773 -0.035243 6 H 0.000031 -0.001330 -0.012313 7 H 0.000000 -0.008482 0.007518 8 H 0.000168 -0.000143 0.001026 9 H 0.000021 -0.000176 -0.000134 10 H 0.000037 0.000019 -0.000136 11 H 0.000432 0.000007 -0.000175 12 F 0.002369 -0.002599 0.000629 13 C 0.377857 -0.004196 0.009783 14 C -0.039600 0.001992 -0.002916 15 H 0.007424 0.000072 0.000086 16 H -0.007826 0.000009 -0.000100 17 H -0.005890 -0.000203 0.000598 18 H -0.035206 -0.000100 -0.000046 19 H 0.579614 0.000100 -0.000067 20 H 0.000100 0.561031 -0.031831 21 H -0.000067 -0.031831 0.578009 Mulliken charges: 1 1 C -0.718307 2 Si 1.662506 3 C -0.680261 4 C -0.184104 5 C -0.131166 6 H 0.100032 7 H 0.111758 8 H 0.104971 9 H 0.100258 10 H 0.132107 11 H 0.114365 12 F -0.530195 13 C -0.452415 14 C -0.495906 15 H 0.139339 16 H 0.116578 17 H 0.121422 18 H 0.124008 19 H 0.120692 20 H 0.121475 21 H 0.122845 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473988 2 Si 1.662506 3 C -0.433789 4 C 0.021125 5 C 0.080624 12 F -0.530195 13 C -0.207716 14 C -0.118567 APT charges: 1 1 C -0.294442 2 Si 1.581185 3 C -0.290897 4 C 0.115093 5 C 0.120629 6 H -0.059697 7 H -0.039940 8 H -0.044816 9 H -0.054400 10 H -0.019859 11 H -0.002996 12 F -0.695613 13 C -0.276960 14 C 0.091157 15 H -0.007642 16 H -0.046763 17 H -0.015173 18 H -0.026031 19 H -0.013829 20 H -0.008586 21 H -0.010423 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313451 2 Si 1.581185 3 C -0.313752 4 C 0.015878 5 C 0.020993 12 F -0.695613 13 C -0.316821 14 C 0.021580 Electronic spatial extent (au): = 1312.7270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3882 Y= 0.5055 Z= -1.7650 Tot= 1.8766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2743 YY= -57.9140 ZZ= -60.6564 XY= 0.3466 XZ= -1.9468 YZ= 1.3250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3406 YY= 0.7009 ZZ= -2.0415 XY= 0.3466 XZ= -1.9468 YZ= 1.3250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0856 YYY= -6.4509 ZZZ= 4.9852 XYY= 2.1279 XXY= -3.2754 XXZ= 4.4390 XZZ= -1.2339 YZZ= 2.0623 YYZ= 3.0919 XYZ= 2.4050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4517 YYYY= -363.2753 ZZZZ= -289.0049 XXXY= -7.4859 XXXZ= 3.8962 YYYX= -6.4933 YYYZ= -8.9073 ZZZX= 2.2162 ZZZY= -3.1440 XXYY= -256.2407 XXZZ= -242.1143 YYZZ= -107.1464 XXYZ= -5.0576 YYXZ= 1.6362 ZZXY= 1.3277 N-N= 4.849442759797D+02 E-N=-2.446237964021D+03 KE= 6.240396134517D+02 Exact polarizability: 108.075 0.789 88.504 -0.626 2.805 80.901 Approx polarizability: 132.846 -0.434 124.770 -0.198 0.459 122.103 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138267 -0.000028072 0.000001812 2 14 -0.000049216 -0.000180092 -0.000091370 3 6 0.000100214 -0.000103735 0.000038521 4 6 0.000197892 0.000070368 0.000153528 5 6 -0.000176394 0.000168894 0.000092152 6 1 -0.000000025 0.000007320 -0.000034456 7 1 -0.000040041 0.000044243 0.000006521 8 1 0.000052644 0.000021218 0.000023925 9 1 0.000016821 0.000006061 -0.000033399 10 1 0.000010878 -0.000031495 -0.000014794 11 1 0.000007777 0.000018142 -0.000017921 12 9 -0.000042782 0.000018912 -0.000047190 13 6 0.000038662 -0.000010886 -0.000042051 14 6 0.000018786 0.000005741 -0.000000666 15 1 -0.000000246 -0.000001011 0.000000321 16 1 0.000003124 0.000004015 0.000001658 17 1 -0.000000238 0.000000300 0.000002298 18 1 0.000005205 0.000000152 0.000000061 19 1 0.000008217 -0.000002945 -0.000005474 20 1 0.000007140 0.000015371 -0.000017951 21 1 -0.000020152 -0.000022501 -0.000015527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197892 RMS 0.000062163 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9329259361 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000039 0.000047 -0.000073 Rot= 1.000000 0.000006 0.000018 0.000004 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034855762 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51639481D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64785 -10.17198 -10.17099 -10.16599 Alpha occ. eigenvalues -- -10.16084 -10.15279 -10.15261 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16477 -0.80774 -0.76043 Alpha occ. eigenvalues -- -0.71203 -0.65209 -0.62027 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47208 -0.46750 -0.44924 -0.44090 -0.43050 Alpha occ. eigenvalues -- -0.41332 -0.40903 -0.39087 -0.37102 -0.36563 Alpha occ. eigenvalues -- -0.35565 -0.35472 -0.34007 -0.33069 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00750 0.00509 0.01397 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03658 0.04072 0.05094 0.05549 0.05893 Alpha virt. eigenvalues -- 0.06265 0.07216 0.08215 0.08562 0.08834 Alpha virt. eigenvalues -- 0.09909 0.10346 0.10764 0.11361 0.11571 Alpha virt. eigenvalues -- 0.11921 0.12470 0.12823 0.13473 0.14441 Alpha virt. eigenvalues -- 0.14670 0.15238 0.15685 0.16230 0.16393 Alpha virt. eigenvalues -- 0.17198 0.18163 0.20080 0.20546 0.20800 Alpha virt. eigenvalues -- 0.21163 0.22861 0.22944 0.24353 0.24928 Alpha virt. eigenvalues -- 0.25710 0.26259 0.26761 0.28079 0.29527 Alpha virt. eigenvalues -- 0.30316 0.30509 0.30919 0.32893 0.33468 Alpha virt. eigenvalues -- 0.33968 0.35528 0.36193 0.36943 0.37660 Alpha virt. eigenvalues -- 0.39798 0.41178 0.42061 0.42231 0.43502 Alpha virt. eigenvalues -- 0.44428 0.46181 0.46710 0.47205 0.48903 Alpha virt. eigenvalues -- 0.51200 0.51347 0.52147 0.54722 0.55185 Alpha virt. eigenvalues -- 0.55712 0.57294 0.58140 0.60241 0.60993 Alpha virt. eigenvalues -- 0.62150 0.62999 0.63686 0.63861 0.65077 Alpha virt. eigenvalues -- 0.66346 0.67077 0.67326 0.70555 0.70846 Alpha virt. eigenvalues -- 0.71888 0.72304 0.73417 0.74234 0.75113 Alpha virt. eigenvalues -- 0.75447 0.76398 0.77449 0.80260 0.80932 Alpha virt. eigenvalues -- 0.83210 0.85859 0.86590 0.88238 0.89262 Alpha virt. eigenvalues -- 0.92226 0.94073 0.95546 0.97458 0.98424 Alpha virt. eigenvalues -- 1.04042 1.05333 1.06650 1.08549 1.09035 Alpha virt. eigenvalues -- 1.13146 1.14717 1.15517 1.18234 1.18941 Alpha virt. eigenvalues -- 1.23317 1.23891 1.25430 1.27058 1.28459 Alpha virt. eigenvalues -- 1.29363 1.31068 1.32934 1.35474 1.36880 Alpha virt. eigenvalues -- 1.38133 1.38588 1.39960 1.43554 1.44072 Alpha virt. eigenvalues -- 1.46135 1.47686 1.48675 1.51042 1.52508 Alpha virt. eigenvalues -- 1.57108 1.65113 1.68314 1.69468 1.72967 Alpha virt. eigenvalues -- 1.73794 1.77961 1.80033 1.80509 1.82434 Alpha virt. eigenvalues -- 1.84298 1.86691 1.87276 1.88360 1.89884 Alpha virt. eigenvalues -- 1.91662 1.93544 1.98027 1.99881 2.02062 Alpha virt. eigenvalues -- 2.02926 2.07598 2.09222 2.11992 2.14069 Alpha virt. eigenvalues -- 2.16153 2.18093 2.19688 2.21550 2.22846 Alpha virt. eigenvalues -- 2.23676 2.25756 2.27145 2.28573 2.30720 Alpha virt. eigenvalues -- 2.32578 2.33643 2.34989 2.37579 2.38637 Alpha virt. eigenvalues -- 2.39604 2.42694 2.43680 2.46492 2.47299 Alpha virt. eigenvalues -- 2.51835 2.56461 2.57202 2.60871 2.64467 Alpha virt. eigenvalues -- 2.70416 2.73811 2.75541 2.76763 2.78130 Alpha virt. eigenvalues -- 2.80010 2.80946 2.81537 2.83475 2.84840 Alpha virt. eigenvalues -- 2.87116 2.90135 2.91178 2.98229 3.03605 Alpha virt. eigenvalues -- 3.12015 3.20630 3.21818 3.23706 3.26798 Alpha virt. eigenvalues -- 3.27623 3.28650 3.29449 3.32883 3.36022 Alpha virt. eigenvalues -- 3.40580 3.41875 3.44015 3.44723 3.47429 Alpha virt. eigenvalues -- 3.49570 3.51073 3.52604 3.54699 3.55485 Alpha virt. eigenvalues -- 3.55915 3.58785 3.60681 3.60855 3.63583 Alpha virt. eigenvalues -- 3.65361 3.65867 3.69905 3.72933 3.73975 Alpha virt. eigenvalues -- 3.80073 3.81735 3.85855 3.90946 3.93744 Alpha virt. eigenvalues -- 4.18899 4.19720 4.21135 4.23238 4.23798 Alpha virt. eigenvalues -- 4.27805 4.31090 4.39686 4.41648 4.42175 Alpha virt. eigenvalues -- 4.46354 5.97226 6.40393 6.43808 6.49439 Alpha virt. eigenvalues -- 9.10154 9.10298 9.23274 9.27073 9.46474 Alpha virt. eigenvalues -- 11.54711 11.66557 11.74047 23.85181 23.89528 Alpha virt. eigenvalues -- 23.96527 23.99477 24.01470 24.04326 66.89346 Alpha virt. eigenvalues -- 141.47459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760398 0.239497 0.014042 -0.054123 0.042182 -0.024246 2 Si 0.239497 11.529096 0.297481 -0.063679 -0.042618 0.001733 3 C 0.014042 0.297481 5.729893 0.092686 -0.066208 0.012075 4 C -0.054123 -0.063679 0.092686 5.301239 0.125155 -0.032665 5 C 0.042182 -0.042618 -0.066208 0.125155 5.383471 0.399375 6 H -0.024246 0.001733 0.012075 -0.032665 0.399375 0.608668 7 H -0.081428 0.018543 -0.009767 -0.049392 0.463505 -0.040351 8 H -0.008239 0.014336 -0.070205 0.453702 -0.054753 -0.008820 9 H 0.018859 0.003652 -0.018851 0.396229 -0.042589 -0.000697 10 H -0.015166 -0.006554 0.400768 -0.056112 0.020058 -0.000146 11 H 0.000968 -0.034222 0.383726 -0.018239 0.013515 -0.000183 12 F 0.049276 0.290427 0.017266 -0.008116 -0.025469 -0.000071 13 C -0.030148 0.267954 -0.077338 0.071122 -0.017304 -0.000992 14 C 0.043063 -0.112896 -0.003787 0.004202 -0.016695 -0.000151 15 H -0.001456 -0.002843 -0.000621 -0.000461 -0.000464 0.000001 16 H 0.000500 0.007071 0.000729 0.000308 -0.000080 -0.000000 17 H -0.005011 0.000111 -0.002003 -0.000496 0.001969 0.000007 18 H -0.000494 -0.031353 -0.010948 0.001026 0.001542 0.000008 19 H -0.000928 0.001369 0.007502 -0.006361 -0.001753 0.000031 20 H 0.396277 -0.029286 -0.001273 0.014214 -0.015553 -0.001307 21 H 0.374214 -0.010648 -0.014386 0.013524 -0.035654 -0.012423 7 8 9 10 11 12 1 C -0.081428 -0.008239 0.018859 -0.015166 0.000968 0.049276 2 Si 0.018543 0.014336 0.003652 -0.006554 -0.034222 0.290427 3 C -0.009767 -0.070205 -0.018851 0.400768 0.383726 0.017266 4 C -0.049392 0.453702 0.396229 -0.056112 -0.018239 -0.008116 5 C 0.463505 -0.054753 -0.042589 0.020058 0.013515 -0.025469 6 H -0.040351 -0.008820 -0.000697 -0.000146 -0.000183 -0.000071 7 H 0.588017 0.007966 -0.007785 0.000820 -0.000248 -0.000643 8 H 0.007966 0.604643 -0.040286 0.007619 -0.010856 -0.000155 9 H -0.007785 -0.040286 0.604913 -0.011490 -0.000677 -0.000046 10 H 0.000820 0.007619 -0.011490 0.563072 -0.030116 -0.001553 11 H -0.000248 -0.010856 -0.000677 -0.030116 0.575153 0.000670 12 F -0.000643 -0.000155 -0.000046 -0.001553 0.000670 9.253449 13 C 0.000837 -0.001151 -0.001453 -0.001276 0.001470 -0.023514 14 C -0.000693 -0.000127 0.000348 -0.001707 0.002826 -0.020146 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000030 0.001412 -0.003721 19 H 0.000001 0.000174 0.000022 0.000038 0.000434 0.002364 20 H -0.008419 -0.000136 -0.000180 0.000021 0.000007 -0.002602 21 H 0.007506 0.000998 -0.000134 -0.000136 -0.000178 0.000632 13 14 15 16 17 18 1 C -0.030148 0.043063 -0.001456 0.000500 -0.005011 -0.000494 2 Si 0.267954 -0.112896 -0.002843 0.007071 0.000111 -0.031353 3 C -0.077338 -0.003787 -0.000621 0.000729 -0.002003 -0.010948 4 C 0.071122 0.004202 -0.000461 0.000308 -0.000496 0.001026 5 C -0.017304 -0.016695 -0.000464 -0.000080 0.001969 0.001542 6 H -0.000992 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001151 -0.000127 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001276 -0.001707 0.000006 0.000004 0.000001 0.000030 11 H 0.001470 0.002826 0.000005 -0.000015 0.000015 0.001412 12 F -0.023514 -0.020146 0.003297 -0.000234 -0.000509 -0.003721 13 C 5.537580 0.073010 -0.069296 -0.028798 -0.045804 0.413340 14 C 0.073010 5.339271 0.444927 0.396301 0.415647 -0.026762 15 H -0.069296 0.444927 0.547965 -0.031153 -0.031756 -0.005100 16 H -0.028798 0.396301 -0.031153 0.586895 -0.032753 -0.007435 17 H -0.045804 0.415647 -0.031756 -0.032753 0.577126 0.007488 18 H 0.413340 -0.026762 -0.005100 -0.007435 0.007488 0.572241 19 H 0.377943 -0.039666 0.007423 -0.007823 -0.005877 -0.035221 20 H -0.004151 0.001951 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009861 -0.002913 0.000086 -0.000100 0.000589 -0.000047 19 20 21 1 C -0.000928 0.396277 0.374214 2 Si 0.001369 -0.029286 -0.010648 3 C 0.007502 -0.001273 -0.014386 4 C -0.006361 0.014214 0.013524 5 C -0.001753 -0.015553 -0.035654 6 H 0.000031 -0.001307 -0.012423 7 H 0.000001 -0.008419 0.007506 8 H 0.000174 -0.000136 0.000998 9 H 0.000022 -0.000180 -0.000134 10 H 0.000038 0.000021 -0.000136 11 H 0.000434 0.000007 -0.000178 12 F 0.002364 -0.002602 0.000632 13 C 0.377943 -0.004151 0.009861 14 C -0.039666 0.001951 -0.002913 15 H 0.007423 0.000073 0.000086 16 H -0.007823 0.000009 -0.000100 17 H -0.005877 -0.000203 0.000589 18 H -0.035221 -0.000100 -0.000047 19 H 0.579639 0.000100 -0.000066 20 H 0.000100 0.561082 -0.031799 21 H -0.000066 -0.031799 0.577954 Mulliken charges: 1 1 C -0.718038 2 Si 1.662828 3 C -0.680779 4 C -0.183762 5 C -0.131630 6 H 0.100156 7 H 0.111519 8 H 0.105223 9 H 0.100167 10 H 0.131820 11 H 0.114534 12 F -0.530604 13 C -0.451893 14 C -0.496004 15 H 0.139358 16 H 0.116576 17 H 0.121444 18 H 0.124034 19 H 0.120656 20 H 0.121278 21 H 0.123119 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473641 2 Si 1.662828 3 C -0.434425 4 C 0.021627 5 C 0.080045 12 F -0.530604 13 C -0.207203 14 C -0.118627 APT charges: 1 1 C -0.293903 2 Si 1.581135 3 C -0.291476 4 C 0.115437 5 C 0.120299 6 H -0.059530 7 H -0.039913 8 H -0.044889 9 H -0.054567 10 H -0.019692 11 H -0.002836 12 F -0.695687 13 C -0.276667 14 C 0.091119 15 H -0.007632 16 H -0.046741 17 H -0.015168 18 H -0.026103 19 H -0.013845 20 H -0.008739 21 H -0.010601 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313243 2 Si 1.581135 3 C -0.314004 4 C 0.015981 5 C 0.020857 12 F -0.695687 13 C -0.316615 14 C 0.021578 Electronic spatial extent (au): = 1312.7793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3873 Y= 0.5032 Z= -1.7688 Tot= 1.8793 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2739 YY= -57.9113 ZZ= -60.6565 XY= 0.3433 XZ= -1.9447 YZ= 1.3240 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3400 YY= 0.7026 ZZ= -2.0426 XY= 0.3433 XZ= -1.9447 YZ= 1.3240 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0927 YYY= -6.4841 ZZZ= 5.0004 XYY= 2.1129 XXY= -3.2656 XXZ= 4.4456 XZZ= -1.2352 YZZ= 2.0532 YYZ= 3.0991 XYZ= 2.4056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4043 YYYY= -363.5036 ZZZZ= -288.9493 XXXY= -7.3094 XXXZ= 4.0351 YYYX= -6.2556 YYYZ= -8.9267 ZZZX= 2.3226 ZZZY= -3.1447 XXYY= -256.2410 XXZZ= -242.0800 YYZZ= -107.1652 XXYZ= -5.0568 YYXZ= 1.7047 ZZXY= 1.3887 N-N= 4.849329259361D+02 E-N=-2.446215011037D+03 KE= 6.240392355762D+02 Exact polarizability: 108.076 0.769 88.516 -0.640 2.807 80.899 Approx polarizability: 132.850 -0.458 124.784 -0.221 0.463 122.101 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138550 0.000029053 -0.000000762 2 14 0.000050448 0.000179401 0.000091164 3 6 -0.000099877 0.000101543 -0.000041075 4 6 -0.000200399 -0.000071510 -0.000154751 5 6 0.000172331 -0.000167271 -0.000091376 6 1 0.000001586 -0.000011482 0.000036490 7 1 0.000040675 -0.000045233 -0.000009757 8 1 -0.000052599 -0.000021668 -0.000022129 9 1 -0.000013618 -0.000005720 0.000031754 10 1 -0.000009941 0.000030993 0.000012560 11 1 -0.000007222 -0.000016918 0.000018060 12 9 0.000042707 -0.000019743 0.000046834 13 6 -0.000039219 0.000011554 0.000042489 14 6 -0.000018827 -0.000004127 0.000001912 15 1 -0.000000066 0.000001673 0.000000392 16 1 -0.000002734 -0.000002046 -0.000001088 17 1 -0.000000228 0.000000475 -0.000000986 18 1 -0.000004623 0.000001366 -0.000000551 19 1 -0.000007751 0.000004448 0.000005341 20 1 -0.000008359 -0.000016865 0.000017972 21 1 0.000019167 0.000022076 0.000017507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200399 RMS 0.000062061 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8201696487 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000011 0.000023 -0.000029 Rot= 1.000000 -0.000039 0.000006 -0.000010 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034855070 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51818943D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.79D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10960 -24.64791 -10.17199 -10.17102 -10.16598 Alpha occ. eigenvalues -- -10.16091 -10.15295 -10.15270 -5.27954 -3.64033 Alpha occ. eigenvalues -- -3.63685 -3.63613 -1.16473 -0.80769 -0.76033 Alpha occ. eigenvalues -- -0.71205 -0.65202 -0.62021 -0.57004 -0.51462 Alpha occ. eigenvalues -- -0.47204 -0.46749 -0.44918 -0.44085 -0.43054 Alpha occ. eigenvalues -- -0.41332 -0.40902 -0.39078 -0.37096 -0.36562 Alpha occ. eigenvalues -- -0.35561 -0.35481 -0.34010 -0.33069 -0.28819 Alpha occ. eigenvalues -- -0.28374 Alpha virt. eigenvalues -- -0.00748 0.00507 0.01396 0.01890 0.03323 Alpha virt. eigenvalues -- 0.03647 0.04071 0.05094 0.05546 0.05894 Alpha virt. eigenvalues -- 0.06263 0.07215 0.08214 0.08563 0.08831 Alpha virt. eigenvalues -- 0.09907 0.10345 0.10760 0.11359 0.11567 Alpha virt. eigenvalues -- 0.11921 0.12461 0.12820 0.13471 0.14436 Alpha virt. eigenvalues -- 0.14670 0.15236 0.15672 0.16227 0.16390 Alpha virt. eigenvalues -- 0.17194 0.18166 0.20071 0.20549 0.20793 Alpha virt. eigenvalues -- 0.21158 0.22836 0.22941 0.24344 0.24933 Alpha virt. eigenvalues -- 0.25707 0.26254 0.26755 0.28080 0.29525 Alpha virt. eigenvalues -- 0.30313 0.30510 0.30918 0.32896 0.33445 Alpha virt. eigenvalues -- 0.33948 0.35522 0.36183 0.36928 0.37645 Alpha virt. eigenvalues -- 0.39786 0.41170 0.42061 0.42238 0.43488 Alpha virt. eigenvalues -- 0.44421 0.46183 0.46714 0.47210 0.48899 Alpha virt. eigenvalues -- 0.51186 0.51331 0.52134 0.54713 0.55189 Alpha virt. eigenvalues -- 0.55727 0.57298 0.58149 0.60240 0.60987 Alpha virt. eigenvalues -- 0.62140 0.62994 0.63680 0.63863 0.65065 Alpha virt. eigenvalues -- 0.66325 0.67070 0.67319 0.70525 0.70845 Alpha virt. eigenvalues -- 0.71899 0.72283 0.73418 0.74221 0.75110 Alpha virt. eigenvalues -- 0.75425 0.76368 0.77426 0.80226 0.80914 Alpha virt. eigenvalues -- 0.83222 0.85821 0.86568 0.88190 0.89283 Alpha virt. eigenvalues -- 0.92200 0.94058 0.95544 0.97450 0.98416 Alpha virt. eigenvalues -- 1.04004 1.05312 1.06658 1.08547 1.09012 Alpha virt. eigenvalues -- 1.13088 1.14717 1.15515 1.18221 1.18937 Alpha virt. eigenvalues -- 1.23302 1.23883 1.25420 1.27050 1.28441 Alpha virt. eigenvalues -- 1.29344 1.31071 1.32927 1.35452 1.36856 Alpha virt. eigenvalues -- 1.38137 1.38554 1.39951 1.43542 1.44093 Alpha virt. eigenvalues -- 1.46122 1.47695 1.48658 1.51035 1.52499 Alpha virt. eigenvalues -- 1.57091 1.65107 1.68268 1.69449 1.72981 Alpha virt. eigenvalues -- 1.73798 1.77952 1.80006 1.80526 1.82448 Alpha virt. eigenvalues -- 1.84272 1.86698 1.87267 1.88363 1.89857 Alpha virt. eigenvalues -- 1.91689 1.93556 1.97972 1.99876 2.01986 Alpha virt. eigenvalues -- 2.02884 2.07578 2.09184 2.11990 2.14049 Alpha virt. eigenvalues -- 2.16137 2.18070 2.19688 2.21524 2.22836 Alpha virt. eigenvalues -- 2.23667 2.25719 2.27163 2.28547 2.30695 Alpha virt. eigenvalues -- 2.32572 2.33651 2.35003 2.37580 2.38631 Alpha virt. eigenvalues -- 2.39589 2.42659 2.43697 2.46505 2.47294 Alpha virt. eigenvalues -- 2.51794 2.56369 2.57182 2.60862 2.64470 Alpha virt. eigenvalues -- 2.70416 2.73767 2.75541 2.76758 2.78105 Alpha virt. eigenvalues -- 2.80001 2.80939 2.81551 2.83446 2.84817 Alpha virt. eigenvalues -- 2.87075 2.90087 2.91202 2.98209 3.03545 Alpha virt. eigenvalues -- 3.11983 3.20588 3.21741 3.23692 3.26754 Alpha virt. eigenvalues -- 3.27579 3.28650 3.29437 3.32871 3.35933 Alpha virt. eigenvalues -- 3.40571 3.41878 3.44026 3.44704 3.47364 Alpha virt. eigenvalues -- 3.49548 3.51060 3.52565 3.54710 3.55464 Alpha virt. eigenvalues -- 3.55891 3.58743 3.60655 3.60831 3.63568 Alpha virt. eigenvalues -- 3.65328 3.65842 3.69897 3.72932 3.73922 Alpha virt. eigenvalues -- 3.80018 3.81744 3.85829 3.90912 3.93735 Alpha virt. eigenvalues -- 4.18909 4.19702 4.21123 4.23230 4.23797 Alpha virt. eigenvalues -- 4.27807 4.31110 4.39646 4.41585 4.42164 Alpha virt. eigenvalues -- 4.46330 5.97124 6.40385 6.43798 6.49426 Alpha virt. eigenvalues -- 9.10138 9.10282 9.23239 9.27025 9.46422 Alpha virt. eigenvalues -- 11.54683 11.66501 11.73991 23.85169 23.89507 Alpha virt. eigenvalues -- 23.96500 23.99464 24.01460 24.04308 66.89320 Alpha virt. eigenvalues -- 141.47335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762086 0.238121 0.015564 -0.054351 0.041470 -0.024183 2 Si 0.238121 11.530333 0.297821 -0.063154 -0.042688 0.001797 3 C 0.015564 0.297821 5.727927 0.093222 -0.067570 0.012102 4 C -0.054351 -0.063154 0.093222 5.300822 0.125553 -0.032594 5 C 0.041470 -0.042688 -0.067570 0.125553 5.383429 0.399100 6 H -0.024183 0.001797 0.012102 -0.032594 0.399100 0.608570 7 H -0.081891 0.018674 -0.009936 -0.049548 0.464052 -0.040282 8 H -0.008373 0.014339 -0.070072 0.453569 -0.054566 -0.008737 9 H 0.018687 0.003727 -0.018914 0.396391 -0.042550 -0.000713 10 H -0.015257 -0.006578 0.400729 -0.055932 0.020077 -0.000147 11 H 0.000890 -0.034239 0.383677 -0.018215 0.013629 -0.000186 12 F 0.049449 0.290342 0.017403 -0.008326 -0.025466 -0.000069 13 C -0.029950 0.267667 -0.076870 0.070836 -0.017190 -0.000998 14 C 0.042995 -0.112471 -0.003671 0.004092 -0.016753 -0.000152 15 H -0.001448 -0.002855 -0.000624 -0.000456 -0.000464 0.000001 16 H 0.000499 0.007071 0.000725 0.000305 -0.000077 -0.000000 17 H -0.005051 0.000123 -0.002007 -0.000482 0.001976 0.000007 18 H -0.000517 -0.031343 -0.010895 0.001033 0.001540 0.000008 19 H -0.000893 0.001338 0.007436 -0.006300 -0.001772 0.000031 20 H 0.396374 -0.029195 -0.001344 0.014147 -0.015624 -0.001315 21 H 0.374168 -0.010489 -0.014268 0.013304 -0.035354 -0.012323 7 8 9 10 11 12 1 C -0.081891 -0.008373 0.018687 -0.015257 0.000890 0.049449 2 Si 0.018674 0.014339 0.003727 -0.006578 -0.034239 0.290342 3 C -0.009936 -0.070072 -0.018914 0.400729 0.383677 0.017403 4 C -0.049548 0.453569 0.396391 -0.055932 -0.018215 -0.008326 5 C 0.464052 -0.054566 -0.042550 0.020077 0.013629 -0.025466 6 H -0.040282 -0.008737 -0.000713 -0.000147 -0.000186 -0.000069 7 H 0.588003 0.007974 -0.007817 0.000822 -0.000246 -0.000656 8 H 0.007974 0.604611 -0.040307 0.007605 -0.010865 -0.000155 9 H -0.007817 -0.040307 0.604894 -0.011517 -0.000656 -0.000045 10 H 0.000822 0.007605 -0.011517 0.563093 -0.030125 -0.001542 11 H -0.000246 -0.010865 -0.000656 -0.030125 0.575131 0.000669 12 F -0.000656 -0.000155 -0.000045 -0.001542 0.000669 9.252904 13 C 0.000838 -0.001124 -0.001450 -0.001236 0.001487 -0.023456 14 C -0.000691 -0.000122 0.000347 -0.001700 0.002820 -0.020175 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000029 0.001405 -0.003699 19 H 0.000001 0.000171 0.000022 0.000037 0.000431 0.002358 20 H -0.008489 -0.000140 -0.000178 0.000022 0.000007 -0.002588 21 H 0.007508 0.001023 -0.000133 -0.000134 -0.000174 0.000622 13 14 15 16 17 18 1 C -0.029950 0.042995 -0.001448 0.000499 -0.005051 -0.000517 2 Si 0.267667 -0.112471 -0.002855 0.007071 0.000123 -0.031343 3 C -0.076870 -0.003671 -0.000624 0.000725 -0.002007 -0.010895 4 C 0.070836 0.004092 -0.000456 0.000305 -0.000482 0.001033 5 C -0.017190 -0.016753 -0.000464 -0.000077 0.001976 0.001540 6 H -0.000998 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000838 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001124 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001236 -0.001700 0.000006 0.000004 0.000001 0.000029 11 H 0.001487 0.002820 0.000005 -0.000015 0.000015 0.001405 12 F -0.023456 -0.020175 0.003296 -0.000233 -0.000507 -0.003699 13 C 5.536299 0.073577 -0.069295 -0.028812 -0.045739 0.413527 14 C 0.073577 5.338408 0.444927 0.396315 0.415592 -0.026907 15 H -0.069295 0.444927 0.547981 -0.031148 -0.031767 -0.005085 16 H -0.028812 0.396315 -0.031148 0.586857 -0.032743 -0.007420 17 H -0.045739 0.415592 -0.031767 -0.032743 0.577151 0.007484 18 H 0.413527 -0.026907 -0.005085 -0.007420 0.007484 0.572234 19 H 0.378054 -0.039679 0.007421 -0.007802 -0.005892 -0.035237 20 H -0.004181 0.001974 0.000072 0.000009 -0.000202 -0.000099 21 H 0.009783 -0.002900 0.000087 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000893 0.396374 0.374168 2 Si 0.001338 -0.029195 -0.010489 3 C 0.007436 -0.001344 -0.014268 4 C -0.006300 0.014147 0.013304 5 C -0.001772 -0.015624 -0.035354 6 H 0.000031 -0.001315 -0.012323 7 H 0.000001 -0.008489 0.007508 8 H 0.000171 -0.000140 0.001023 9 H 0.000022 -0.000178 -0.000133 10 H 0.000037 0.000022 -0.000134 11 H 0.000431 0.000007 -0.000174 12 F 0.002358 -0.002588 0.000622 13 C 0.378054 -0.004181 0.009783 14 C -0.039679 0.001974 -0.002900 15 H 0.007421 0.000072 0.000087 16 H -0.007802 0.000009 -0.000100 17 H -0.005892 -0.000202 0.000594 18 H -0.035237 -0.000099 -0.000046 19 H 0.579655 0.000099 -0.000066 20 H 0.000099 0.561032 -0.031844 21 H -0.000066 -0.031844 0.577880 Mulliken charges: 1 1 C -0.718389 2 Si 1.661659 3 C -0.680435 4 C -0.183915 5 C -0.130752 6 H 0.100084 7 H 0.111672 8 H 0.105100 9 H 0.100214 10 H 0.131742 11 H 0.114556 12 F -0.530128 13 C -0.451765 14 C -0.495825 15 H 0.139339 16 H 0.116568 17 H 0.121432 18 H 0.123930 19 H 0.120587 20 H 0.121463 21 H 0.122864 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474062 2 Si 1.661659 3 C -0.434137 4 C 0.021399 5 C 0.081003 12 F -0.530128 13 C -0.207248 14 C -0.118486 APT charges: 1 1 C -0.293688 2 Si 1.580656 3 C -0.290869 4 C 0.115129 5 C 0.120297 6 H -0.059627 7 H -0.039913 8 H -0.044852 9 H -0.054456 10 H -0.019750 11 H -0.003004 12 F -0.695722 13 C -0.276133 14 C 0.090856 15 H -0.007635 16 H -0.046745 17 H -0.015162 18 H -0.026180 19 H -0.013955 20 H -0.008759 21 H -0.010489 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312935 2 Si 1.580656 3 C -0.313623 4 C 0.015821 5 C 0.020757 12 F -0.695722 13 C -0.316268 14 C 0.021314 Electronic spatial extent (au): = 1313.2511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3904 Y= 0.5056 Z= -1.7666 Tot= 1.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2763 YY= -57.9162 ZZ= -60.6611 XY= 0.3461 XZ= -1.9461 YZ= 1.3258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3416 YY= 0.7017 ZZ= -2.0432 XY= 0.3461 XZ= -1.9461 YZ= 1.3258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0735 YYY= -6.4668 ZZZ= 4.9972 XYY= 2.1110 XXY= -3.2706 XXZ= 4.4390 XZZ= -1.2367 YZZ= 2.0597 YYZ= 3.0977 XYZ= 2.4058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6291 YYYY= -363.6637 ZZZZ= -289.1111 XXXY= -7.4088 XXXZ= 3.9963 YYYX= -6.3843 YYYZ= -8.9578 ZZZX= 2.3011 ZZZY= -3.1430 XXYY= -256.3309 XXZZ= -242.1867 YYZZ= -107.2297 XXYZ= -5.0675 YYXZ= 1.6637 ZZXY= 1.3536 N-N= 4.848201696487D+02 E-N=-2.445982552443D+03 KE= 6.240337760091D+02 Exact polarizability: 108.136 0.776 88.547 -0.640 2.810 80.923 Approx polarizability: 132.934 -0.454 124.834 -0.218 0.467 122.136 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061489 -0.000413513 0.000080638 2 14 0.000130187 0.000003191 -0.000145691 3 6 0.000214509 0.000234570 -0.000065478 4 6 0.000017609 0.000037001 -0.000005127 5 6 -0.000023776 -0.000008927 0.000041481 6 1 0.000028561 0.000013814 -0.000017433 7 1 -0.000030632 0.000014469 -0.000002133 8 1 -0.000017721 0.000008802 -0.000001580 9 1 0.000011036 -0.000018187 0.000011496 10 1 0.000033256 0.000065174 0.000034704 11 1 -0.000013432 -0.000026454 0.000026386 12 9 -0.000060443 0.000119189 -0.000199607 13 6 -0.000226287 0.000111758 0.000250136 14 6 -0.000094548 -0.000045660 0.000003246 15 1 0.000006756 -0.000002876 -0.000004096 16 1 -0.000021695 -0.000022731 -0.000015068 17 1 0.000009754 0.000001631 -0.000001008 18 1 -0.000029218 0.000005885 0.000031369 19 1 -0.000023033 -0.000003963 0.000018941 20 1 0.000023420 -0.000001949 -0.000022343 21 1 0.000004206 -0.000071222 -0.000018832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413513 RMS 0.000093103 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0571337050 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000011 -0.000023 0.000029 Rot= 1.000000 0.000039 -0.000006 0.000010 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034855042 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51514544D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10900 -24.64783 -10.17195 -10.17097 -10.16599 Alpha occ. eigenvalues -- -10.16071 -10.15265 -10.15250 -5.27908 -3.63987 Alpha occ. eigenvalues -- -3.63639 -3.63566 -1.16482 -0.80779 -0.76054 Alpha occ. eigenvalues -- -0.71201 -0.65218 -0.62032 -0.57009 -0.51458 Alpha occ. eigenvalues -- -0.47209 -0.46753 -0.44930 -0.44095 -0.43051 Alpha occ. eigenvalues -- -0.41327 -0.40906 -0.39095 -0.37105 -0.36567 Alpha occ. eigenvalues -- -0.35565 -0.35464 -0.34007 -0.33068 -0.28837 Alpha occ. eigenvalues -- -0.28370 Alpha virt. eigenvalues -- -0.00749 0.00511 0.01397 0.01890 0.03328 Alpha virt. eigenvalues -- 0.03667 0.04073 0.05093 0.05549 0.05895 Alpha virt. eigenvalues -- 0.06268 0.07221 0.08216 0.08564 0.08835 Alpha virt. eigenvalues -- 0.09916 0.10348 0.10762 0.11366 0.11572 Alpha virt. eigenvalues -- 0.11926 0.12476 0.12825 0.13474 0.14440 Alpha virt. eigenvalues -- 0.14674 0.15243 0.15700 0.16236 0.16399 Alpha virt. eigenvalues -- 0.17201 0.18170 0.20089 0.20545 0.20818 Alpha virt. eigenvalues -- 0.21163 0.22874 0.22942 0.24358 0.24928 Alpha virt. eigenvalues -- 0.25710 0.26270 0.26764 0.28082 0.29524 Alpha virt. eigenvalues -- 0.30330 0.30517 0.30939 0.32902 0.33461 Alpha virt. eigenvalues -- 0.33990 0.35531 0.36200 0.36956 0.37670 Alpha virt. eigenvalues -- 0.39807 0.41184 0.42061 0.42231 0.43514 Alpha virt. eigenvalues -- 0.44430 0.46194 0.46706 0.47221 0.48907 Alpha virt. eigenvalues -- 0.51218 0.51360 0.52129 0.54729 0.55189 Alpha virt. eigenvalues -- 0.55723 0.57293 0.58153 0.60240 0.60995 Alpha virt. eigenvalues -- 0.62166 0.63000 0.63685 0.63858 0.65081 Alpha virt. eigenvalues -- 0.66363 0.67082 0.67322 0.70575 0.70850 Alpha virt. eigenvalues -- 0.71901 0.72312 0.73411 0.74265 0.75124 Alpha virt. eigenvalues -- 0.75461 0.76446 0.77464 0.80301 0.80951 Alpha virt. eigenvalues -- 0.83221 0.85865 0.86605 0.88268 0.89262 Alpha virt. eigenvalues -- 0.92282 0.94085 0.95525 0.97481 0.98431 Alpha virt. eigenvalues -- 1.04016 1.05367 1.06676 1.08581 1.09069 Alpha virt. eigenvalues -- 1.13159 1.14720 1.15540 1.18235 1.18963 Alpha virt. eigenvalues -- 1.23334 1.23899 1.25473 1.27072 1.28442 Alpha virt. eigenvalues -- 1.29393 1.31083 1.32967 1.35500 1.36897 Alpha virt. eigenvalues -- 1.38140 1.38597 1.39963 1.43570 1.44072 Alpha virt. eigenvalues -- 1.46144 1.47674 1.48696 1.51035 1.52518 Alpha virt. eigenvalues -- 1.57159 1.65113 1.68316 1.69516 1.72945 Alpha virt. eigenvalues -- 1.73767 1.77953 1.80042 1.80553 1.82408 Alpha virt. eigenvalues -- 1.84311 1.86685 1.87283 1.88380 1.89896 Alpha virt. eigenvalues -- 1.91674 1.93569 1.98076 1.99892 2.02148 Alpha virt. eigenvalues -- 2.02934 2.07628 2.09230 2.12015 2.14115 Alpha virt. eigenvalues -- 2.16159 2.18138 2.19679 2.21574 2.22869 Alpha virt. eigenvalues -- 2.23720 2.25784 2.27131 2.28610 2.30690 Alpha virt. eigenvalues -- 2.32588 2.33638 2.35015 2.37580 2.38636 Alpha virt. eigenvalues -- 2.39617 2.42732 2.43702 2.46509 2.47304 Alpha virt. eigenvalues -- 2.51827 2.56459 2.57208 2.60937 2.64467 Alpha virt. eigenvalues -- 2.70411 2.73822 2.75549 2.76795 2.78109 Alpha virt. eigenvalues -- 2.80023 2.80954 2.81533 2.83518 2.84847 Alpha virt. eigenvalues -- 2.87150 2.90153 2.91218 2.98242 3.03656 Alpha virt. eigenvalues -- 3.12077 3.20702 3.21873 3.23721 3.26806 Alpha virt. eigenvalues -- 3.27691 3.28691 3.29479 3.32958 3.36010 Alpha virt. eigenvalues -- 3.40613 3.41890 3.44013 3.44756 3.47457 Alpha virt. eigenvalues -- 3.49584 3.51097 3.52639 3.54730 3.55494 Alpha virt. eigenvalues -- 3.55939 3.58808 3.60703 3.60876 3.63639 Alpha virt. eigenvalues -- 3.65369 3.65884 3.69942 3.72962 3.73991 Alpha virt. eigenvalues -- 3.80154 3.81721 3.85905 3.90942 3.93757 Alpha virt. eigenvalues -- 4.18895 4.19723 4.21166 4.23246 4.23796 Alpha virt. eigenvalues -- 4.27803 4.31078 4.39695 4.41685 4.42257 Alpha virt. eigenvalues -- 4.46389 5.97332 6.40396 6.43815 6.49445 Alpha virt. eigenvalues -- 9.10165 9.10311 9.23301 9.27113 9.46511 Alpha virt. eigenvalues -- 11.54743 11.66619 11.74090 23.85196 23.89559 Alpha virt. eigenvalues -- 23.96551 23.99493 24.01485 24.04342 66.89369 Alpha virt. eigenvalues -- 141.47587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760173 0.239350 0.012747 -0.053075 0.043021 -0.024212 2 Si 0.239350 11.528242 0.297613 -0.063377 -0.042958 0.001680 3 C 0.012747 0.297613 5.731288 0.092376 -0.066384 0.012214 4 C -0.053075 -0.063377 0.092376 5.301364 0.125138 -0.032636 5 C 0.043021 -0.042958 -0.066384 0.125138 5.382884 0.399199 6 H -0.024212 0.001680 0.012214 -0.032636 0.399199 0.608710 7 H -0.081614 0.018571 -0.009697 -0.049524 0.463685 -0.040336 8 H -0.008099 0.014281 -0.069977 0.453226 -0.054528 -0.008801 9 H 0.018862 0.003607 -0.018850 0.396437 -0.042692 -0.000684 10 H -0.015229 -0.006603 0.400890 -0.056637 0.020341 -0.000147 11 H 0.001021 -0.034189 0.383713 -0.018284 0.013572 -0.000185 12 F 0.049034 0.290596 0.017202 -0.008050 -0.025275 -0.000071 13 C -0.030159 0.268318 -0.077937 0.071208 -0.017064 -0.000997 14 C 0.043068 -0.113024 -0.003792 0.004159 -0.016797 -0.000151 15 H -0.001443 -0.002848 -0.000618 -0.000460 -0.000471 0.000001 16 H 0.000499 0.007058 0.000732 0.000309 -0.000075 -0.000000 17 H -0.004992 0.000104 -0.001996 -0.000496 0.001949 0.000007 18 H -0.000476 -0.031516 -0.010947 0.001034 0.001516 0.000008 19 H -0.000903 0.001341 0.007557 -0.006365 -0.001766 0.000031 20 H 0.396543 -0.029400 -0.001222 0.014155 -0.015703 -0.001321 21 H 0.373829 -0.010508 -0.014318 0.013451 -0.035542 -0.012413 7 8 9 10 11 12 1 C -0.081614 -0.008099 0.018862 -0.015229 0.001021 0.049034 2 Si 0.018571 0.014281 0.003607 -0.006603 -0.034189 0.290596 3 C -0.009697 -0.069977 -0.018850 0.400890 0.383713 0.017202 4 C -0.049524 0.453226 0.396437 -0.056637 -0.018284 -0.008050 5 C 0.463685 -0.054528 -0.042692 0.020341 0.013572 -0.025275 6 H -0.040336 -0.008801 -0.000684 -0.000147 -0.000185 -0.000071 7 H 0.588026 0.007958 -0.007851 0.000806 -0.000246 -0.000647 8 H 0.007958 0.604633 -0.040356 0.007623 -0.010746 -0.000154 9 H -0.007851 -0.040356 0.605005 -0.011563 -0.000682 -0.000045 10 H 0.000806 0.007623 -0.011563 0.562991 -0.030052 -0.001552 11 H -0.000246 -0.010746 -0.000682 -0.030052 0.575110 0.000670 12 F -0.000647 -0.000154 -0.000045 -0.001552 0.000670 9.253501 13 C 0.000841 -0.001132 -0.001457 -0.001283 0.001448 -0.023549 14 C -0.000694 -0.000122 0.000349 -0.001729 0.002826 -0.020198 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000029 0.001412 -0.003746 19 H 0.000000 0.000171 0.000022 0.000038 0.000435 0.002374 20 H -0.008412 -0.000140 -0.000178 0.000019 0.000007 -0.002613 21 H 0.007516 0.001001 -0.000134 -0.000138 -0.000179 0.000639 13 14 15 16 17 18 1 C -0.030159 0.043068 -0.001443 0.000499 -0.004992 -0.000476 2 Si 0.268318 -0.113024 -0.002848 0.007058 0.000104 -0.031516 3 C -0.077937 -0.003792 -0.000618 0.000732 -0.001996 -0.010947 4 C 0.071208 0.004159 -0.000460 0.000309 -0.000496 0.001034 5 C -0.017064 -0.016797 -0.000471 -0.000075 0.001949 0.001516 6 H -0.000997 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000841 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001132 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001283 -0.001729 0.000006 0.000004 0.000001 0.000029 11 H 0.001448 0.002826 0.000005 -0.000015 0.000015 0.001412 12 F -0.023549 -0.020198 0.003298 -0.000235 -0.000509 -0.003746 13 C 5.539513 0.072003 -0.069358 -0.028732 -0.045842 0.413285 14 C 0.072003 5.340439 0.444994 0.396241 0.415687 -0.026628 15 H -0.069358 0.444994 0.547965 -0.031162 -0.031755 -0.005104 16 H -0.028732 0.396241 -0.031162 0.586947 -0.032760 -0.007457 17 H -0.045842 0.415687 -0.031755 -0.032760 0.577130 0.007493 18 H 0.413285 -0.026628 -0.005104 -0.007457 0.007493 0.572263 19 H 0.377744 -0.039586 0.007426 -0.007847 -0.005875 -0.035189 20 H -0.004166 0.001969 0.000073 0.000009 -0.000204 -0.000101 21 H 0.009862 -0.002929 0.000086 -0.000101 0.000593 -0.000046 19 20 21 1 C -0.000903 0.396543 0.373829 2 Si 0.001341 -0.029400 -0.010508 3 C 0.007557 -0.001222 -0.014318 4 C -0.006365 0.014155 0.013451 5 C -0.001766 -0.015703 -0.035542 6 H 0.000031 -0.001321 -0.012413 7 H 0.000000 -0.008412 0.007516 8 H 0.000171 -0.000140 0.001001 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000019 -0.000138 11 H 0.000435 0.000007 -0.000179 12 F 0.002374 -0.002613 0.000639 13 C 0.377744 -0.004166 0.009862 14 C -0.039586 0.001969 -0.002929 15 H 0.007426 0.000073 0.000086 16 H -0.007847 0.000009 -0.000101 17 H -0.005875 -0.000204 0.000593 18 H -0.035189 -0.000101 -0.000046 19 H 0.579598 0.000101 -0.000068 20 H 0.000101 0.561081 -0.031786 21 H -0.000068 -0.031786 0.578083 Mulliken charges: 1 1 C -0.717943 2 Si 1.663662 3 C -0.680596 4 C -0.183953 5 C -0.132048 6 H 0.100103 7 H 0.111604 8 H 0.105092 9 H 0.100210 10 H 0.132185 11 H 0.114344 12 F -0.530670 13 C -0.452547 14 C -0.496086 15 H 0.139358 16 H 0.116586 17 H 0.121434 18 H 0.124113 19 H 0.120761 20 H 0.121289 21 H 0.123101 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473552 2 Si 1.663662 3 C -0.434067 4 C 0.021349 5 C 0.079659 12 F -0.530670 13 C -0.207673 14 C -0.118708 APT charges: 1 1 C -0.294656 2 Si 1.581663 3 C -0.291504 4 C 0.115399 5 C 0.120629 6 H -0.059597 7 H -0.039939 8 H -0.044853 9 H -0.054508 10 H -0.019801 11 H -0.002828 12 F -0.695578 13 C -0.277493 14 C 0.091421 15 H -0.007640 16 H -0.046759 17 H -0.015179 18 H -0.025955 19 H -0.013719 20 H -0.008567 21 H -0.010536 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313759 2 Si 1.581663 3 C -0.314133 4 C 0.016038 5 C 0.021093 12 F -0.695578 13 C -0.317167 14 C 0.021843 Electronic spatial extent (au): = 1312.2550 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3851 Y= 0.5030 Z= -1.7672 Tot= 1.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2718 YY= -57.9091 ZZ= -60.6518 XY= 0.3438 XZ= -1.9454 YZ= 1.3232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3391 YY= 0.7018 ZZ= -2.0409 XY= 0.3438 XZ= -1.9454 YZ= 1.3232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1045 YYY= -6.4681 ZZZ= 4.9884 XYY= 2.1297 XXY= -3.2705 XXZ= 4.4456 XZZ= -1.2324 YZZ= 2.0558 YYZ= 3.0932 XYZ= 2.4048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2255 YYYY= -363.1149 ZZZZ= -288.8432 XXXY= -7.3864 XXXZ= 3.9354 YYYX= -6.3646 YYYZ= -8.8763 ZZZX= 2.2377 ZZZY= -3.1456 XXYY= -256.1505 XXZZ= -242.0078 YYZZ= -107.0819 XXYZ= -5.0469 YYXZ= 1.6773 ZZXY= 1.3627 N-N= 4.850571337050D+02 E-N=-2.446470647569D+03 KE= 6.240450945781D+02 Exact polarizability: 108.015 0.782 88.473 -0.626 2.802 80.877 Approx polarizability: 132.761 -0.438 124.720 -0.201 0.455 122.068 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063046 0.000415587 -0.000079029 2 14 -0.000130062 -0.000004911 0.000146770 3 6 -0.000215193 -0.000237908 0.000062216 4 6 -0.000017387 -0.000037750 0.000005239 5 6 0.000021933 0.000009306 -0.000041144 6 1 -0.000028117 -0.000016232 0.000018602 7 1 0.000030804 -0.000015789 0.000000695 8 1 0.000018027 -0.000008634 0.000000947 9 1 -0.000010528 0.000017253 -0.000012645 10 1 -0.000031732 -0.000064721 -0.000038139 11 1 0.000013682 0.000028388 -0.000024770 12 9 0.000060639 -0.000120334 0.000199813 13 6 0.000228236 -0.000110816 -0.000251182 14 6 0.000094978 0.000047247 -0.000002295 15 1 -0.000007115 0.000003515 0.000004597 16 1 0.000021554 0.000024782 0.000016040 17 1 -0.000010143 -0.000001154 0.000002230 18 1 0.000029793 -0.000004280 -0.000031824 19 1 0.000023533 0.000005398 -0.000018955 20 1 -0.000024541 0.000000464 0.000022096 21 1 -0.000005317 0.000070588 0.000020736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415587 RMS 0.000093585 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9238167287 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000048 -0.000069 -0.000024 Rot= 1.000000 0.000024 0.000019 0.000013 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034854521 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51618080D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10934 -24.64789 -10.17198 -10.17103 -10.16598 Alpha occ. eigenvalues -- -10.16087 -10.15280 -10.15260 -5.27934 -3.64013 Alpha occ. eigenvalues -- -3.63665 -3.63593 -1.16478 -0.80776 -0.76036 Alpha occ. eigenvalues -- -0.71206 -0.65210 -0.62022 -0.57009 -0.51461 Alpha occ. eigenvalues -- -0.47210 -0.46751 -0.44919 -0.44087 -0.43052 Alpha occ. eigenvalues -- -0.41331 -0.40906 -0.39083 -0.37105 -0.36560 Alpha occ. eigenvalues -- -0.35563 -0.35476 -0.34011 -0.33071 -0.28823 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01396 0.01890 0.03325 Alpha virt. eigenvalues -- 0.03659 0.04072 0.05093 0.05549 0.05892 Alpha virt. eigenvalues -- 0.06263 0.07222 0.08215 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09910 0.10345 0.10760 0.11364 0.11566 Alpha virt. eigenvalues -- 0.11922 0.12470 0.12826 0.13474 0.14437 Alpha virt. eigenvalues -- 0.14666 0.15235 0.15683 0.16229 0.16389 Alpha virt. eigenvalues -- 0.17202 0.18170 0.20083 0.20549 0.20806 Alpha virt. eigenvalues -- 0.21158 0.22850 0.22938 0.24342 0.24934 Alpha virt. eigenvalues -- 0.25712 0.26260 0.26759 0.28073 0.29525 Alpha virt. eigenvalues -- 0.30320 0.30513 0.30919 0.32890 0.33460 Alpha virt. eigenvalues -- 0.33980 0.35529 0.36188 0.36935 0.37664 Alpha virt. eigenvalues -- 0.39797 0.41168 0.42057 0.42233 0.43503 Alpha virt. eigenvalues -- 0.44423 0.46188 0.46707 0.47209 0.48899 Alpha virt. eigenvalues -- 0.51204 0.51353 0.52137 0.54714 0.55192 Alpha virt. eigenvalues -- 0.55717 0.57291 0.58158 0.60249 0.60980 Alpha virt. eigenvalues -- 0.62163 0.63014 0.63680 0.63863 0.65082 Alpha virt. eigenvalues -- 0.66352 0.67079 0.67313 0.70543 0.70846 Alpha virt. eigenvalues -- 0.71899 0.72297 0.73395 0.74230 0.75111 Alpha virt. eigenvalues -- 0.75461 0.76403 0.77418 0.80261 0.80920 Alpha virt. eigenvalues -- 0.83202 0.85819 0.86589 0.88256 0.89281 Alpha virt. eigenvalues -- 0.92231 0.94105 0.95550 0.97455 0.98397 Alpha virt. eigenvalues -- 1.04001 1.05342 1.06655 1.08581 1.09019 Alpha virt. eigenvalues -- 1.13145 1.14724 1.15510 1.18215 1.18954 Alpha virt. eigenvalues -- 1.23300 1.23887 1.25440 1.27065 1.28442 Alpha virt. eigenvalues -- 1.29357 1.31072 1.32930 1.35467 1.36857 Alpha virt. eigenvalues -- 1.38141 1.38576 1.39968 1.43566 1.44068 Alpha virt. eigenvalues -- 1.46140 1.47677 1.48661 1.51039 1.52518 Alpha virt. eigenvalues -- 1.57101 1.65121 1.68304 1.69476 1.72946 Alpha virt. eigenvalues -- 1.73796 1.77953 1.80065 1.80503 1.82423 Alpha virt. eigenvalues -- 1.84309 1.86699 1.87261 1.88384 1.89874 Alpha virt. eigenvalues -- 1.91654 1.93563 1.98055 1.99868 2.02049 Alpha virt. eigenvalues -- 2.02906 2.07620 2.09219 2.11967 2.14074 Alpha virt. eigenvalues -- 2.16142 2.18158 2.19673 2.21545 2.22849 Alpha virt. eigenvalues -- 2.23695 2.25770 2.27143 2.28580 2.30697 Alpha virt. eigenvalues -- 2.32575 2.33655 2.34999 2.37577 2.38618 Alpha virt. eigenvalues -- 2.39599 2.42709 2.43678 2.46469 2.47330 Alpha virt. eigenvalues -- 2.51791 2.56426 2.57199 2.60937 2.64472 Alpha virt. eigenvalues -- 2.70426 2.73807 2.75547 2.76776 2.78103 Alpha virt. eigenvalues -- 2.80020 2.80928 2.81543 2.83467 2.84847 Alpha virt. eigenvalues -- 2.87104 2.90120 2.91188 2.98214 3.03608 Alpha virt. eigenvalues -- 3.12005 3.20639 3.21828 3.23704 3.26780 Alpha virt. eigenvalues -- 3.27621 3.28650 3.29450 3.32907 3.35990 Alpha virt. eigenvalues -- 3.40546 3.41939 3.43962 3.44726 3.47410 Alpha virt. eigenvalues -- 3.49539 3.51092 3.52607 3.54703 3.55458 Alpha virt. eigenvalues -- 3.55917 3.58773 3.60677 3.60862 3.63605 Alpha virt. eigenvalues -- 3.65346 3.65857 3.69899 3.72930 3.73969 Alpha virt. eigenvalues -- 3.80072 3.81692 3.85870 3.90904 3.93735 Alpha virt. eigenvalues -- 4.18903 4.19703 4.21157 4.23212 4.23819 Alpha virt. eigenvalues -- 4.27788 4.31089 4.39657 4.41596 4.42215 Alpha virt. eigenvalues -- 4.46364 5.97225 6.40390 6.43800 6.49435 Alpha virt. eigenvalues -- 9.10149 9.10293 9.23268 9.27058 9.46456 Alpha virt. eigenvalues -- 11.54712 11.66554 11.74048 23.85183 23.89518 Alpha virt. eigenvalues -- 23.96528 23.99468 24.01475 24.04333 66.89342 Alpha virt. eigenvalues -- 141.47449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761184 0.239020 0.013837 -0.053227 0.042134 -0.024240 2 Si 0.239020 11.529137 0.298129 -0.063232 -0.042965 0.001708 3 C 0.013837 0.298129 5.729008 0.092323 -0.066469 0.012153 4 C -0.053227 -0.063232 0.092323 5.301881 0.124641 -0.032605 5 C 0.042134 -0.042965 -0.066469 0.124641 5.383798 0.399186 6 H -0.024240 0.001708 0.012153 -0.032605 0.399186 0.608734 7 H -0.081711 0.018615 -0.009767 -0.049528 0.463781 -0.040318 8 H -0.008206 0.014321 -0.069926 0.453292 -0.054535 -0.008785 9 H 0.018831 0.003641 -0.018858 0.396421 -0.042652 -0.000698 10 H -0.015133 -0.006662 0.400969 -0.056307 0.020112 -0.000148 11 H 0.000957 -0.034219 0.383779 -0.018329 0.013609 -0.000186 12 F 0.049164 0.290630 0.017133 -0.008073 -0.025419 -0.000071 13 C -0.029925 0.267271 -0.077568 0.071223 -0.017316 -0.000999 14 C 0.043216 -0.112747 -0.003763 0.004220 -0.016871 -0.000149 15 H -0.001469 -0.002845 -0.000623 -0.000458 -0.000464 0.000001 16 H 0.000500 0.007082 0.000724 0.000306 -0.000076 -0.000000 17 H -0.005000 0.000138 -0.001987 -0.000496 0.001958 0.000007 18 H -0.000545 -0.031489 -0.010936 0.001041 0.001540 0.000008 19 H -0.000933 0.001500 0.007508 -0.006361 -0.001710 0.000031 20 H 0.396365 -0.029237 -0.001284 0.014136 -0.015523 -0.001335 21 H 0.373928 -0.010584 -0.014418 0.013512 -0.035568 -0.012402 7 8 9 10 11 12 1 C -0.081711 -0.008206 0.018831 -0.015133 0.000957 0.049164 2 Si 0.018615 0.014321 0.003641 -0.006662 -0.034219 0.290630 3 C -0.009767 -0.069926 -0.018858 0.400969 0.383779 0.017133 4 C -0.049528 0.453292 0.396421 -0.056307 -0.018329 -0.008073 5 C 0.463781 -0.054535 -0.042652 0.020112 0.013609 -0.025419 6 H -0.040318 -0.008785 -0.000698 -0.000148 -0.000186 -0.000071 7 H 0.587957 0.007961 -0.007833 0.000811 -0.000247 -0.000646 8 H 0.007961 0.604625 -0.040331 0.007612 -0.010820 -0.000154 9 H -0.007833 -0.040331 0.604894 -0.011528 -0.000661 -0.000045 10 H 0.000811 0.007612 -0.011528 0.563146 -0.030117 -0.001542 11 H -0.000247 -0.010820 -0.000661 -0.030117 0.575197 0.000666 12 F -0.000646 -0.000154 -0.000045 -0.001542 0.000666 9.253080 13 C 0.000836 -0.001160 -0.001452 -0.001273 0.001487 -0.023285 14 C -0.000690 -0.000121 0.000347 -0.001701 0.002813 -0.020193 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003301 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000029 0.001404 -0.003738 19 H 0.000000 0.000171 0.000021 0.000037 0.000432 0.002351 20 H -0.008396 -0.000138 -0.000178 0.000020 0.000007 -0.002608 21 H 0.007518 0.001010 -0.000134 -0.000137 -0.000178 0.000633 13 14 15 16 17 18 1 C -0.029925 0.043216 -0.001469 0.000500 -0.005000 -0.000545 2 Si 0.267271 -0.112747 -0.002845 0.007082 0.000138 -0.031489 3 C -0.077568 -0.003763 -0.000623 0.000724 -0.001987 -0.010936 4 C 0.071223 0.004220 -0.000458 0.000306 -0.000496 0.001041 5 C -0.017316 -0.016871 -0.000464 -0.000076 0.001958 0.001540 6 H -0.000999 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001160 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001273 -0.001701 0.000006 0.000004 0.000001 0.000029 11 H 0.001487 0.002813 0.000005 -0.000015 0.000015 0.001404 12 F -0.023285 -0.020193 0.003301 -0.000233 -0.000508 -0.003738 13 C 5.537901 0.072981 -0.069358 -0.028688 -0.045830 0.413721 14 C 0.072981 5.339140 0.445027 0.396193 0.415582 -0.026983 15 H -0.069358 0.445027 0.547942 -0.031131 -0.031767 -0.005168 16 H -0.028688 0.396193 -0.031131 0.586851 -0.032763 -0.007408 17 H -0.045830 0.415582 -0.031767 -0.032763 0.577200 0.007493 18 H 0.413721 -0.026983 -0.005168 -0.007408 0.007493 0.572200 19 H 0.377812 -0.039500 0.007413 -0.007817 -0.005802 -0.035232 20 H -0.004167 0.001969 0.000073 0.000009 -0.000205 -0.000100 21 H 0.009917 -0.002954 0.000086 -0.000101 0.000591 -0.000045 19 20 21 1 C -0.000933 0.396365 0.373928 2 Si 0.001500 -0.029237 -0.010584 3 C 0.007508 -0.001284 -0.014418 4 C -0.006361 0.014136 0.013512 5 C -0.001710 -0.015523 -0.035568 6 H 0.000031 -0.001335 -0.012402 7 H 0.000000 -0.008396 0.007518 8 H 0.000171 -0.000138 0.001010 9 H 0.000021 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000137 11 H 0.000432 0.000007 -0.000178 12 F 0.002351 -0.002608 0.000633 13 C 0.377812 -0.004167 0.009917 14 C -0.039500 0.001969 -0.002954 15 H 0.007413 0.000073 0.000086 16 H -0.007817 0.000009 -0.000101 17 H -0.005802 -0.000205 0.000591 18 H -0.035232 -0.000100 -0.000045 19 H 0.579569 0.000099 -0.000071 20 H 0.000099 0.560934 -0.031773 21 H -0.000071 -0.031773 0.577877 Mulliken charges: 1 1 C -0.718746 2 Si 1.662787 3 C -0.679965 4 C -0.184381 5 C -0.131190 6 H 0.100108 7 H 0.111644 8 H 0.105114 9 H 0.100215 10 H 0.131799 11 H 0.114403 12 F -0.530442 13 C -0.452126 14 C -0.495817 15 H 0.139423 16 H 0.116565 17 H 0.121355 18 H 0.124150 19 H 0.120481 20 H 0.121333 21 H 0.123291 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474123 2 Si 1.662787 3 C -0.433763 4 C 0.020948 5 C 0.080562 12 F -0.530442 13 C -0.207495 14 C -0.118473 APT charges: 1 1 C -0.294913 2 Si 1.581139 3 C -0.290799 4 C 0.115123 5 C 0.120651 6 H -0.059678 7 H -0.039899 8 H -0.044865 9 H -0.054439 10 H -0.019871 11 H -0.003039 12 F -0.695640 13 C -0.276239 14 C 0.090899 15 H -0.007594 16 H -0.046762 17 H -0.015234 18 H -0.026215 19 H -0.013794 20 H -0.008358 21 H -0.010474 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313745 2 Si 1.581139 3 C -0.313708 4 C 0.015820 5 C 0.021074 12 F -0.695640 13 C -0.316249 14 C 0.021309 Electronic spatial extent (au): = 1312.8311 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3880 Y= 0.5086 Z= -1.7650 Tot= 1.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2754 YY= -57.9143 ZZ= -60.6567 XY= 0.3430 XZ= -1.9432 YZ= 1.3256 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3401 YY= 0.7012 ZZ= -2.0412 XY= 0.3430 XZ= -1.9432 YZ= 1.3256 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0715 YYY= -6.4322 ZZZ= 4.9872 XYY= 2.1165 XXY= -3.2703 XXZ= 4.4488 XZZ= -1.2395 YZZ= 2.0656 YYZ= 3.1169 XYZ= 2.4002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5243 YYYY= -363.3014 ZZZZ= -289.0370 XXXY= -7.4393 XXXZ= 3.9677 YYYX= -6.4407 YYYZ= -8.9148 ZZZX= 2.2619 ZZZY= -3.1590 XXYY= -256.2648 XXZZ= -242.1366 YYZZ= -107.1654 XXYZ= -5.0830 YYXZ= 1.6836 ZZXY= 1.3305 N-N= 4.849238167287D+02 E-N=-2.446195525716D+03 KE= 6.240384270521D+02 Exact polarizability: 108.092 0.792 88.506 -0.639 2.806 80.906 Approx polarizability: 132.867 -0.421 124.768 -0.223 0.462 122.112 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135963 0.000273856 -0.000211959 2 14 0.000152452 -0.000551146 -0.000237243 3 6 0.000175754 0.000141853 0.000010793 4 6 0.000065261 0.000053020 0.000053909 5 6 -0.000111268 0.000081141 -0.000008542 6 1 -0.000040746 -0.000011467 0.000020364 7 1 0.000022179 -0.000009029 0.000004534 8 1 -0.000005091 0.000002953 0.000001997 9 1 0.000014590 -0.000017027 0.000009577 10 1 0.000022776 0.000023830 0.000013415 11 1 0.000002877 -0.000001976 0.000008855 12 9 0.000069912 0.000003512 -0.000066978 13 6 -0.000063628 -0.000117518 0.000393360 14 6 -0.000048108 -0.000030084 0.000020522 15 1 0.000031276 0.000047122 0.000001141 16 1 -0.000026187 -0.000013320 -0.000025849 17 1 -0.000021956 -0.000008191 -0.000036389 18 1 -0.000005432 -0.000000653 -0.000084718 19 1 -0.000061554 0.000083759 0.000071568 20 1 -0.000016613 -0.000043560 0.000029132 21 1 -0.000020532 0.000092924 0.000032512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551146 RMS 0.000115134 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9533738491 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000048 0.000069 0.000024 Rot= 1.000000 -0.000024 -0.000019 -0.000013 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034854536 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51715724D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10926 -24.64785 -10.17197 -10.17096 -10.16599 Alpha occ. eigenvalues -- -10.16076 -10.15281 -10.15261 -5.27928 -3.64006 Alpha occ. eigenvalues -- -3.63659 -3.63586 -1.16477 -0.80772 -0.76051 Alpha occ. eigenvalues -- -0.71200 -0.65210 -0.62031 -0.57004 -0.51459 Alpha occ. eigenvalues -- -0.47202 -0.46752 -0.44929 -0.44093 -0.43052 Alpha occ. eigenvalues -- -0.41328 -0.40902 -0.39090 -0.37096 -0.36569 Alpha occ. eigenvalues -- -0.35564 -0.35469 -0.34005 -0.33067 -0.28833 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01397 0.01890 0.03327 Alpha virt. eigenvalues -- 0.03654 0.04072 0.05094 0.05546 0.05896 Alpha virt. eigenvalues -- 0.06268 0.07214 0.08214 0.08565 0.08833 Alpha virt. eigenvalues -- 0.09913 0.10348 0.10762 0.11360 0.11573 Alpha virt. eigenvalues -- 0.11924 0.12467 0.12820 0.13471 0.14439 Alpha virt. eigenvalues -- 0.14678 0.15244 0.15689 0.16234 0.16400 Alpha virt. eigenvalues -- 0.17193 0.18166 0.20078 0.20545 0.20805 Alpha virt. eigenvalues -- 0.21163 0.22860 0.22945 0.24359 0.24928 Alpha virt. eigenvalues -- 0.25705 0.26264 0.26760 0.28090 0.29523 Alpha virt. eigenvalues -- 0.30323 0.30514 0.30937 0.32908 0.33447 Alpha virt. eigenvalues -- 0.33958 0.35524 0.36195 0.36949 0.37652 Alpha virt. eigenvalues -- 0.39797 0.41186 0.42064 0.42236 0.43499 Alpha virt. eigenvalues -- 0.44427 0.46188 0.46713 0.47221 0.48907 Alpha virt. eigenvalues -- 0.51201 0.51338 0.52126 0.54727 0.55187 Alpha virt. eigenvalues -- 0.55733 0.57300 0.58143 0.60231 0.61002 Alpha virt. eigenvalues -- 0.62143 0.62980 0.63686 0.63858 0.65064 Alpha virt. eigenvalues -- 0.66335 0.67072 0.67329 0.70557 0.70849 Alpha virt. eigenvalues -- 0.71901 0.72298 0.73434 0.74255 0.75124 Alpha virt. eigenvalues -- 0.75424 0.76411 0.77472 0.80265 0.80946 Alpha virt. eigenvalues -- 0.83241 0.85867 0.86585 0.88202 0.89265 Alpha virt. eigenvalues -- 0.92252 0.94037 0.95521 0.97476 0.98450 Alpha virt. eigenvalues -- 1.04018 1.05337 1.06679 1.08547 1.09062 Alpha virt. eigenvalues -- 1.13103 1.14713 1.15544 1.18241 1.18945 Alpha virt. eigenvalues -- 1.23336 1.23896 1.25453 1.27057 1.28440 Alpha virt. eigenvalues -- 1.29379 1.31081 1.32964 1.35485 1.36896 Alpha virt. eigenvalues -- 1.38137 1.38574 1.39947 1.43547 1.44097 Alpha virt. eigenvalues -- 1.46127 1.47692 1.48693 1.51031 1.52499 Alpha virt. eigenvalues -- 1.57148 1.65099 1.68280 1.69489 1.72981 Alpha virt. eigenvalues -- 1.73769 1.77952 1.79984 1.80575 1.82433 Alpha virt. eigenvalues -- 1.84272 1.86683 1.87291 1.88358 1.89879 Alpha virt. eigenvalues -- 1.91709 1.93561 1.97990 1.99902 2.02085 Alpha virt. eigenvalues -- 2.02912 2.07585 2.09196 2.12037 2.14089 Alpha virt. eigenvalues -- 2.16155 2.18050 2.19694 2.21553 2.22856 Alpha virt. eigenvalues -- 2.23691 2.25733 2.27151 2.28576 2.30689 Alpha virt. eigenvalues -- 2.32584 2.33631 2.35019 2.37583 2.38648 Alpha virt. eigenvalues -- 2.39608 2.42682 2.43722 2.46545 2.47268 Alpha virt. eigenvalues -- 2.51830 2.56400 2.57192 2.60860 2.64466 Alpha virt. eigenvalues -- 2.70401 2.73782 2.75543 2.76777 2.78112 Alpha virt. eigenvalues -- 2.80005 2.80966 2.81542 2.83497 2.84817 Alpha virt. eigenvalues -- 2.87121 2.90120 2.91232 2.98237 3.03593 Alpha virt. eigenvalues -- 3.12055 3.20650 3.21787 3.23708 3.26780 Alpha virt. eigenvalues -- 3.27649 3.28688 3.29470 3.32921 3.35954 Alpha virt. eigenvalues -- 3.40638 3.41828 3.44076 3.44736 3.47410 Alpha virt. eigenvalues -- 3.49594 3.51066 3.52597 3.54738 3.55499 Alpha virt. eigenvalues -- 3.55914 3.58778 3.60682 3.60845 3.63601 Alpha virt. eigenvalues -- 3.65351 3.65868 3.69940 3.72965 3.73944 Alpha virt. eigenvalues -- 3.80099 3.81772 3.85864 3.90950 3.93757 Alpha virt. eigenvalues -- 4.18901 4.19720 4.21131 4.23262 4.23774 Alpha virt. eigenvalues -- 4.27822 4.31100 4.39685 4.41674 4.42205 Alpha virt. eigenvalues -- 4.46355 5.97231 6.40392 6.43813 6.49435 Alpha virt. eigenvalues -- 9.10154 9.10300 9.23272 9.27080 9.46476 Alpha virt. eigenvalues -- 11.54713 11.66567 11.74033 23.85182 23.89547 Alpha virt. eigenvalues -- 23.96523 23.99490 24.01469 24.04317 66.89346 Alpha virt. eigenvalues -- 141.47473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761076 0.238446 0.014488 -0.054199 0.042361 -0.024154 2 Si 0.238446 11.529433 0.297307 -0.063301 -0.042674 0.001768 3 C 0.014488 0.297307 5.730212 0.093264 -0.067488 0.012164 4 C -0.054199 -0.063301 0.093264 5.300315 0.126044 -0.032626 5 C 0.042361 -0.042674 -0.067488 0.126044 5.382515 0.399113 6 H -0.024154 0.001768 0.012164 -0.032626 0.399113 0.608546 7 H -0.081792 0.018629 -0.009866 -0.049545 0.463955 -0.040299 8 H -0.008267 0.014299 -0.070123 0.453502 -0.054558 -0.008753 9 H 0.018718 0.003693 -0.018905 0.396407 -0.042590 -0.000699 10 H -0.015355 -0.006518 0.400648 -0.056259 0.020306 -0.000146 11 H 0.000954 -0.034209 0.383612 -0.018169 0.013592 -0.000185 12 F 0.049322 0.290309 0.017476 -0.008305 -0.025322 -0.000069 13 C -0.030187 0.268707 -0.077245 0.070827 -0.016940 -0.000996 14 C 0.042841 -0.112744 -0.003699 0.004030 -0.016677 -0.000154 15 H -0.001423 -0.002859 -0.000619 -0.000457 -0.000471 0.000001 16 H 0.000498 0.007047 0.000734 0.000307 -0.000077 -0.000000 17 H -0.005043 0.000088 -0.002016 -0.000483 0.001967 0.000007 18 H -0.000448 -0.031369 -0.010906 0.001026 0.001516 0.000008 19 H -0.000862 0.001177 0.007487 -0.006305 -0.001828 0.000031 20 H 0.396551 -0.029357 -0.001283 0.014167 -0.015804 -0.001302 21 H 0.374070 -0.010414 -0.014168 0.013243 -0.035330 -0.012334 7 8 9 10 11 12 1 C -0.081792 -0.008267 0.018718 -0.015355 0.000954 0.049322 2 Si 0.018629 0.014299 0.003693 -0.006518 -0.034209 0.290309 3 C -0.009866 -0.070123 -0.018905 0.400648 0.383612 0.017476 4 C -0.049545 0.453502 0.396407 -0.056259 -0.018169 -0.008305 5 C 0.463955 -0.054558 -0.042590 0.020306 0.013592 -0.025322 6 H -0.040299 -0.008753 -0.000699 -0.000146 -0.000185 -0.000069 7 H 0.588071 0.007971 -0.007835 0.000817 -0.000245 -0.000657 8 H 0.007971 0.604618 -0.040332 0.007616 -0.010791 -0.000155 9 H -0.007835 -0.040332 0.605005 -0.011551 -0.000677 -0.000045 10 H 0.000817 0.007616 -0.011551 0.562938 -0.030060 -0.001552 11 H -0.000245 -0.010791 -0.000677 -0.030060 0.575044 0.000672 12 F -0.000657 -0.000155 -0.000045 -0.001552 0.000672 9.253324 13 C 0.000843 -0.001096 -0.001455 -0.001245 0.001449 -0.023724 14 C -0.000694 -0.000123 0.000348 -0.001728 0.002834 -0.020180 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003294 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000029 0.001414 -0.003707 19 H 0.000001 0.000170 0.000022 0.000038 0.000434 0.002382 20 H -0.008505 -0.000141 -0.000179 0.000020 0.000007 -0.002593 21 H 0.007506 0.001014 -0.000134 -0.000135 -0.000175 0.000628 13 14 15 16 17 18 1 C -0.030187 0.042841 -0.001423 0.000498 -0.005043 -0.000448 2 Si 0.268707 -0.112744 -0.002859 0.007047 0.000088 -0.031369 3 C -0.077245 -0.003699 -0.000619 0.000734 -0.002016 -0.010906 4 C 0.070827 0.004030 -0.000457 0.000307 -0.000483 0.001026 5 C -0.016940 -0.016677 -0.000471 -0.000077 0.001967 0.001516 6 H -0.000996 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000843 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001096 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001245 -0.001728 0.000006 0.000004 0.000001 0.000029 11 H 0.001449 0.002834 0.000005 -0.000015 0.000015 0.001414 12 F -0.023724 -0.020180 0.003294 -0.000235 -0.000509 -0.003707 13 C 5.537928 0.072607 -0.069295 -0.028856 -0.045751 0.413089 14 C 0.072607 5.339698 0.444894 0.396364 0.415697 -0.026555 15 H -0.069295 0.444894 0.548004 -0.031179 -0.031755 -0.005022 16 H -0.028856 0.396364 -0.031179 0.586953 -0.032740 -0.007469 17 H -0.045751 0.415697 -0.031755 -0.032740 0.577081 0.007484 18 H 0.413089 -0.026555 -0.005022 -0.007469 0.007484 0.572298 19 H 0.377984 -0.039766 0.007435 -0.007832 -0.005965 -0.035194 20 H -0.004179 0.001974 0.000072 0.000009 -0.000201 -0.000100 21 H 0.009726 -0.002875 0.000086 -0.000100 0.000596 -0.000047 19 20 21 1 C -0.000862 0.396551 0.374070 2 Si 0.001177 -0.029357 -0.010414 3 C 0.007487 -0.001283 -0.014168 4 C -0.006305 0.014167 0.013243 5 C -0.001828 -0.015804 -0.035330 6 H 0.000031 -0.001302 -0.012334 7 H 0.000001 -0.008505 0.007506 8 H 0.000170 -0.000141 0.001014 9 H 0.000022 -0.000179 -0.000134 10 H 0.000038 0.000020 -0.000135 11 H 0.000434 0.000007 -0.000175 12 F 0.002382 -0.002593 0.000628 13 C 0.377984 -0.004179 0.009726 14 C -0.039766 0.001974 -0.002875 15 H 0.007435 0.000072 0.000086 16 H -0.007832 0.000009 -0.000100 17 H -0.005965 -0.000201 0.000596 18 H -0.035194 -0.000100 -0.000047 19 H 0.579684 0.000101 -0.000062 20 H 0.000101 0.561179 -0.031856 21 H -0.000062 -0.031856 0.578084 Mulliken charges: 1 1 C -0.717596 2 Si 1.662544 3 C -0.681074 4 C -0.183483 5 C -0.131611 6 H 0.100079 7 H 0.111632 8 H 0.105079 9 H 0.100209 10 H 0.132127 11 H 0.114496 12 F -0.530355 13 C -0.452190 14 C -0.496092 15 H 0.139274 16 H 0.116589 17 H 0.121512 18 H 0.123894 19 H 0.120870 20 H 0.121420 21 H 0.122676 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473499 2 Si 1.662544 3 C -0.434451 4 C 0.021805 5 C 0.080100 12 F -0.530355 13 C -0.207427 14 C -0.118717 APT charges: 1 1 C -0.293433 2 Si 1.581185 3 C -0.291577 4 C 0.115406 5 C 0.120274 6 H -0.059546 7 H -0.039953 8 H -0.044840 9 H -0.054526 10 H -0.019680 11 H -0.002791 12 F -0.695661 13 C -0.277384 14 C 0.091378 15 H -0.007681 16 H -0.046742 17 H -0.015107 18 H -0.025922 19 H -0.013884 20 H -0.008966 21 H -0.010551 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312951 2 Si 1.581185 3 C -0.314048 4 C 0.016040 5 C 0.020776 12 F -0.695661 13 C -0.317190 14 C 0.021848 Electronic spatial extent (au): = 1312.6751 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3875 Y= 0.5000 Z= -1.7688 Tot= 1.8785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2727 YY= -57.9109 ZZ= -60.6562 XY= 0.3469 XZ= -1.9483 YZ= 1.3234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3406 YY= 0.7023 ZZ= -2.0429 XY= 0.3469 XZ= -1.9483 YZ= 1.3234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1063 YYY= -6.5026 ZZZ= 4.9984 XYY= 2.1240 XXY= -3.2706 XXZ= 4.4357 XZZ= -1.2295 YZZ= 2.0498 YYZ= 3.0741 XYZ= 2.4105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3305 YYYY= -363.4774 ZZZZ= -288.9176 XXXY= -7.3556 XXXZ= 3.9639 YYYX= -6.3081 YYYZ= -8.9193 ZZZX= 2.2769 ZZZY= -3.1295 XXYY= -256.2168 XXZZ= -242.0577 YYZZ= -107.1462 XXYZ= -5.0314 YYXZ= 1.6574 ZZXY= 1.3858 N-N= 4.849533738491D+02 E-N=-2.446257412019D+03 KE= 6.240404109902D+02 Exact polarizability: 108.059 0.766 88.514 -0.627 2.806 80.894 Approx polarizability: 132.828 -0.470 124.786 -0.196 0.460 122.092 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135387 -0.000269236 0.000212921 2 14 -0.000150535 0.000548133 0.000237698 3 6 -0.000176306 -0.000141984 -0.000013090 4 6 -0.000064697 -0.000053631 -0.000053498 5 6 0.000109340 -0.000081238 0.000008747 6 1 0.000040938 0.000009319 -0.000019413 7 1 -0.000022137 0.000007673 -0.000005756 8 1 0.000005540 -0.000002658 -0.000002870 9 1 -0.000014387 0.000015999 -0.000010644 10 1 -0.000022148 -0.000025016 -0.000014629 11 1 -0.000001946 0.000002244 -0.000010088 12 9 -0.000070114 -0.000004397 0.000066704 13 6 0.000065011 0.000113340 -0.000398781 14 6 0.000049176 0.000032381 -0.000018361 15 1 -0.000032092 -0.000045918 -0.000002379 16 1 0.000026037 0.000015232 0.000027035 17 1 0.000021729 0.000008021 0.000037869 18 1 0.000003255 0.000009174 0.000083616 19 1 0.000063771 -0.000084219 -0.000065560 20 1 0.000015185 0.000041241 -0.000030970 21 1 0.000018992 -0.000094461 -0.000028551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548133 RMS 0.000114925 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9706131211 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000028 0.000009 -0.000052 Rot= 1.000000 -0.000034 0.000005 0.000005 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034854098 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52048137D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.24D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.91D-07 4.52D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.46D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 5.17D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10923 -24.64788 -10.17187 -10.17096 -10.16606 Alpha occ. eigenvalues -- -10.16083 -10.15279 -10.15251 -5.27925 -3.64004 Alpha occ. eigenvalues -- -3.63657 -3.63583 -1.16485 -0.80768 -0.76060 Alpha occ. eigenvalues -- -0.71194 -0.65207 -0.62036 -0.56999 -0.51462 Alpha occ. eigenvalues -- -0.47204 -0.46746 -0.44937 -0.44100 -0.43051 Alpha occ. eigenvalues -- -0.41332 -0.40909 -0.39095 -0.37100 -0.36564 Alpha occ. eigenvalues -- -0.35566 -0.35464 -0.34003 -0.33062 -0.28840 Alpha occ. eigenvalues -- -0.28364 Alpha virt. eigenvalues -- -0.00751 0.00509 0.01397 0.01892 0.03327 Alpha virt. eigenvalues -- 0.03658 0.04073 0.05094 0.05545 0.05896 Alpha virt. eigenvalues -- 0.06261 0.07218 0.08213 0.08565 0.08832 Alpha virt. eigenvalues -- 0.09907 0.10350 0.10771 0.11362 0.11566 Alpha virt. eigenvalues -- 0.11924 0.12467 0.12822 0.13473 0.14439 Alpha virt. eigenvalues -- 0.14670 0.15244 0.15691 0.16231 0.16396 Alpha virt. eigenvalues -- 0.17197 0.18161 0.20082 0.20544 0.20808 Alpha virt. eigenvalues -- 0.21166 0.22868 0.22946 0.24350 0.24943 Alpha virt. eigenvalues -- 0.25711 0.26263 0.26759 0.28088 0.29541 Alpha virt. eigenvalues -- 0.30319 0.30515 0.30925 0.32898 0.33462 Alpha virt. eigenvalues -- 0.33965 0.35533 0.36191 0.36946 0.37659 Alpha virt. eigenvalues -- 0.39795 0.41184 0.42062 0.42232 0.43498 Alpha virt. eigenvalues -- 0.44415 0.46185 0.46707 0.47221 0.48909 Alpha virt. eigenvalues -- 0.51198 0.51346 0.52141 0.54724 0.55189 Alpha virt. eigenvalues -- 0.55725 0.57296 0.58139 0.60253 0.60994 Alpha virt. eigenvalues -- 0.62149 0.62983 0.63677 0.63863 0.65086 Alpha virt. eigenvalues -- 0.66332 0.67072 0.67324 0.70564 0.70851 Alpha virt. eigenvalues -- 0.71912 0.72310 0.73429 0.74240 0.75111 Alpha virt. eigenvalues -- 0.75435 0.76427 0.77464 0.80259 0.80938 Alpha virt. eigenvalues -- 0.83234 0.85859 0.86593 0.88220 0.89269 Alpha virt. eigenvalues -- 0.92222 0.94051 0.95574 0.97461 0.98447 Alpha virt. eigenvalues -- 1.04042 1.05333 1.06670 1.08581 1.09034 Alpha virt. eigenvalues -- 1.13134 1.14707 1.15531 1.18228 1.18935 Alpha virt. eigenvalues -- 1.23315 1.23895 1.25435 1.27063 1.28448 Alpha virt. eigenvalues -- 1.29371 1.31093 1.32959 1.35487 1.36871 Alpha virt. eigenvalues -- 1.38145 1.38595 1.39961 1.43556 1.44100 Alpha virt. eigenvalues -- 1.46133 1.47681 1.48682 1.51053 1.52505 Alpha virt. eigenvalues -- 1.57120 1.65119 1.68292 1.69467 1.72996 Alpha virt. eigenvalues -- 1.73810 1.77936 1.80012 1.80560 1.82450 Alpha virt. eigenvalues -- 1.84310 1.86705 1.87273 1.88357 1.89859 Alpha virt. eigenvalues -- 1.91711 1.93547 1.98024 1.99871 2.02008 Alpha virt. eigenvalues -- 2.02946 2.07582 2.09217 2.12020 2.14074 Alpha virt. eigenvalues -- 2.16153 2.18101 2.19683 2.21550 2.22838 Alpha virt. eigenvalues -- 2.23688 2.25751 2.27181 2.28569 2.30700 Alpha virt. eigenvalues -- 2.32577 2.33648 2.35023 2.37580 2.38656 Alpha virt. eigenvalues -- 2.39595 2.42706 2.43701 2.46518 2.47296 Alpha virt. eigenvalues -- 2.51858 2.56381 2.57203 2.60888 2.64460 Alpha virt. eigenvalues -- 2.70405 2.73788 2.75560 2.76773 2.78135 Alpha virt. eigenvalues -- 2.80002 2.80967 2.81531 2.83505 2.84815 Alpha virt. eigenvalues -- 2.87157 2.90160 2.91213 2.98263 3.03598 Alpha virt. eigenvalues -- 3.12056 3.20653 3.21781 3.23708 3.26788 Alpha virt. eigenvalues -- 3.27647 3.28680 3.29466 3.32937 3.35980 Alpha virt. eigenvalues -- 3.40607 3.41876 3.44058 3.44726 3.47414 Alpha virt. eigenvalues -- 3.49594 3.51079 3.52605 3.54724 3.55518 Alpha virt. eigenvalues -- 3.55921 3.58796 3.60680 3.60858 3.63621 Alpha virt. eigenvalues -- 3.65339 3.65872 3.69903 3.72906 3.73960 Alpha virt. eigenvalues -- 3.80129 3.81774 3.85844 3.90961 3.93745 Alpha virt. eigenvalues -- 4.18908 4.19717 4.21128 4.23243 4.23778 Alpha virt. eigenvalues -- 4.27833 4.31120 4.39697 4.41678 4.42233 Alpha virt. eigenvalues -- 4.46362 5.97228 6.40390 6.43813 6.49434 Alpha virt. eigenvalues -- 9.10153 9.10300 9.23275 9.27081 9.46493 Alpha virt. eigenvalues -- 11.54712 11.66609 11.74041 23.85189 23.89545 Alpha virt. eigenvalues -- 23.96520 23.99511 24.01468 24.04315 66.89351 Alpha virt. eigenvalues -- 141.47483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.763041 0.238041 0.015439 -0.054885 0.042158 -0.024315 2 Si 0.238041 11.529331 0.297889 -0.062999 -0.042878 0.001764 3 C 0.015439 0.297889 5.727685 0.093774 -0.068071 0.012082 4 C -0.054885 -0.062999 0.093774 5.300505 0.125560 -0.032528 5 C 0.042158 -0.042878 -0.068071 0.125560 5.383872 0.399225 6 H -0.024315 0.001764 0.012082 -0.032528 0.399225 0.608678 7 H -0.081652 0.018636 -0.009774 -0.049591 0.463784 -0.040301 8 H -0.008267 0.014337 -0.070082 0.453528 -0.054712 -0.008784 9 H 0.018726 0.003731 -0.018828 0.396385 -0.042625 -0.000703 10 H -0.015123 -0.006675 0.400829 -0.055991 0.020025 -0.000147 11 H 0.000936 -0.034262 0.383749 -0.018482 0.013691 -0.000187 12 F 0.049700 0.290140 0.017320 -0.008253 -0.025516 -0.000070 13 C -0.030504 0.268336 -0.077271 0.070852 -0.016951 -0.000997 14 C 0.043122 -0.112870 -0.003614 0.004146 -0.016803 -0.000151 15 H -0.001443 -0.002825 -0.000616 -0.000460 -0.000469 0.000001 16 H 0.000513 0.007033 0.000728 0.000308 -0.000082 -0.000000 17 H -0.005089 0.000111 -0.002015 -0.000485 0.001988 0.000007 18 H -0.000535 -0.031435 -0.010968 0.001049 0.001537 0.000008 19 H -0.000863 0.001320 0.007499 -0.006350 -0.001794 0.000031 20 H 0.396160 -0.029287 -0.001350 0.014254 -0.015517 -0.001318 21 H 0.373935 -0.010497 -0.014253 0.013379 -0.035449 -0.012385 7 8 9 10 11 12 1 C -0.081652 -0.008267 0.018726 -0.015123 0.000936 0.049700 2 Si 0.018636 0.014337 0.003731 -0.006675 -0.034262 0.290140 3 C -0.009774 -0.070082 -0.018828 0.400829 0.383749 0.017320 4 C -0.049591 0.453528 0.396385 -0.055991 -0.018482 -0.008253 5 C 0.463784 -0.054712 -0.042625 0.020025 0.013691 -0.025516 6 H -0.040301 -0.008784 -0.000703 -0.000147 -0.000187 -0.000070 7 H 0.588011 0.007980 -0.007785 0.000819 -0.000247 -0.000648 8 H 0.007980 0.604879 -0.040317 0.007616 -0.010896 -0.000155 9 H -0.007785 -0.040317 0.604825 -0.011464 -0.000662 -0.000046 10 H 0.000819 0.007616 -0.011464 0.563260 -0.030153 -0.001567 11 H -0.000247 -0.010896 -0.000662 -0.030153 0.575464 0.000678 12 F -0.000648 -0.000155 -0.000046 -0.001567 0.000678 9.253645 13 C 0.000836 -0.001146 -0.001449 -0.001230 0.001469 -0.023630 14 C -0.000694 -0.000124 0.000347 -0.001706 0.002836 -0.020179 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003289 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000031 0.001412 -0.003726 19 H 0.000000 0.000173 0.000022 0.000037 0.000433 0.002371 20 H -0.008476 -0.000139 -0.000178 0.000020 0.000007 -0.002620 21 H 0.007504 0.001011 -0.000132 -0.000136 -0.000176 0.000629 13 14 15 16 17 18 1 C -0.030504 0.043122 -0.001443 0.000513 -0.005089 -0.000535 2 Si 0.268336 -0.112870 -0.002825 0.007033 0.000111 -0.031435 3 C -0.077271 -0.003614 -0.000616 0.000728 -0.002015 -0.010968 4 C 0.070852 0.004146 -0.000460 0.000308 -0.000485 0.001049 5 C -0.016951 -0.016803 -0.000469 -0.000082 0.001988 0.001537 6 H -0.000997 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001146 -0.000124 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001230 -0.001706 0.000006 0.000004 0.000001 0.000031 11 H 0.001469 0.002836 0.000005 -0.000015 0.000015 0.001412 12 F -0.023630 -0.020179 0.003289 -0.000234 -0.000510 -0.003726 13 C 5.538310 0.072232 -0.069319 -0.028834 -0.045703 0.413423 14 C 0.072232 5.340091 0.444927 0.396366 0.415601 -0.026672 15 H -0.069319 0.444927 0.547934 -0.031157 -0.031759 -0.005061 16 H -0.028834 0.396366 -0.031157 0.586865 -0.032743 -0.007444 17 H -0.045703 0.415601 -0.031759 -0.032743 0.577117 0.007484 18 H 0.413423 -0.026672 -0.005061 -0.007444 0.007484 0.572105 19 H 0.377920 -0.039708 0.007427 -0.007834 -0.005924 -0.035190 20 H -0.004200 0.001987 0.000073 0.000009 -0.000203 -0.000101 21 H 0.009832 -0.002915 0.000087 -0.000100 0.000598 -0.000046 19 20 21 1 C -0.000863 0.396160 0.373935 2 Si 0.001320 -0.029287 -0.010497 3 C 0.007499 -0.001350 -0.014253 4 C -0.006350 0.014254 0.013379 5 C -0.001794 -0.015517 -0.035449 6 H 0.000031 -0.001318 -0.012385 7 H 0.000000 -0.008476 0.007504 8 H 0.000173 -0.000139 0.001011 9 H 0.000022 -0.000178 -0.000132 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000176 12 F 0.002371 -0.002620 0.000629 13 C 0.377920 -0.004200 0.009832 14 C -0.039708 0.001987 -0.002915 15 H 0.007427 0.000073 0.000087 16 H -0.007834 0.000009 -0.000100 17 H -0.005924 -0.000203 0.000598 18 H -0.035190 -0.000101 -0.000046 19 H 0.579545 0.000102 -0.000065 20 H 0.000102 0.561066 -0.031791 21 H -0.000065 -0.031791 0.577958 Mulliken charges: 1 1 C -0.719092 2 Si 1.663058 3 C -0.680152 4 C -0.183717 5 C -0.130975 6 H 0.100092 7 H 0.111586 8 H 0.105029 9 H 0.100153 10 H 0.131543 11 H 0.114386 12 F -0.530616 13 C -0.451978 14 C -0.496219 15 H 0.139353 16 H 0.116619 17 H 0.121494 18 H 0.124069 19 H 0.120848 20 H 0.121503 21 H 0.123014 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474575 2 Si 1.663058 3 C -0.434223 4 C 0.021465 5 C 0.080703 12 F -0.530616 13 C -0.207060 14 C -0.118753 APT charges: 1 1 C -0.294586 2 Si 1.581152 3 C -0.290248 4 C 0.115077 5 C 0.120621 6 H -0.059622 7 H -0.039912 8 H -0.044950 9 H -0.054443 10 H -0.019930 11 H -0.003331 12 F -0.695630 13 C -0.277407 14 C 0.091256 15 H -0.007625 16 H -0.046728 17 H -0.015127 18 H -0.025821 19 H -0.013715 20 H -0.008659 21 H -0.010372 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313617 2 Si 1.581152 3 C -0.313509 4 C 0.015684 5 C 0.021087 12 F -0.695630 13 C -0.316943 14 C 0.021775 Electronic spatial extent (au): = 1312.6276 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3783 Y= 0.5121 Z= -1.7668 Tot= 1.8780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2685 YY= -57.9194 ZZ= -60.6529 XY= 0.3407 XZ= -1.9481 YZ= 1.3227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3451 YY= 0.6942 ZZ= -2.0393 XY= 0.3407 XZ= -1.9481 YZ= 1.3227 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1303 YYY= -6.4443 ZZZ= 5.0122 XYY= 2.1402 XXY= -3.2666 XXZ= 4.4406 XZZ= -1.2136 YZZ= 2.0655 YYZ= 3.0978 XYZ= 2.4100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3159 YYYY= -363.3566 ZZZZ= -288.9033 XXXY= -7.4364 XXXZ= 3.9290 YYYX= -6.4477 YYYZ= -8.9646 ZZZX= 2.2037 ZZZY= -3.1349 XXYY= -256.2292 XXZZ= -242.0754 YYZZ= -107.1396 XXYZ= -5.0391 YYXZ= 1.6370 ZZXY= 1.3334 N-N= 4.849706131211D+02 E-N=-2.446292590916D+03 KE= 6.240412994436D+02 Exact polarizability: 108.070 0.790 88.503 -0.625 2.806 80.890 Approx polarizability: 132.848 -0.428 124.760 -0.198 0.462 122.087 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101192 0.000317667 0.000171355 2 14 -0.000745868 -0.000696341 -0.000035507 3 6 0.000339337 0.000154690 -0.000184419 4 6 0.000160007 0.000027032 -0.000068307 5 6 0.000033847 0.000114004 0.000022295 6 1 -0.000029318 -0.000010904 0.000017873 7 1 0.000011720 -0.000020759 -0.000004114 8 1 -0.000068185 -0.000014687 -0.000021317 9 1 0.000034498 -0.000035807 0.000073878 10 1 0.000030634 0.000096054 0.000047415 11 1 0.000001222 -0.000064506 0.000044905 12 9 0.000089605 0.000027320 0.000208066 13 6 0.000075763 0.000046736 -0.000249954 14 6 0.000092145 0.000054237 -0.000018069 15 1 -0.000014779 -0.000023797 -0.000001163 16 1 0.000021086 0.000008370 0.000015724 17 1 0.000019954 0.000008337 0.000020786 18 1 0.000024895 0.000008695 0.000030544 19 1 0.000040557 -0.000043508 -0.000040211 20 1 -0.000014407 0.000067869 -0.000013411 21 1 -0.000001520 -0.000020702 -0.000016370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745868 RMS 0.000158594 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9066202597 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000028 -0.000009 0.000052 Rot= 1.000000 0.000034 -0.000005 -0.000005 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034854081 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51289712D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.83D-07 4.61D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.39D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 4.90D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10937 -24.64787 -10.17208 -10.17103 -10.16590 Alpha occ. eigenvalues -- -10.16080 -10.15282 -10.15269 -5.27937 -3.64015 Alpha occ. eigenvalues -- -3.63667 -3.63596 -1.16470 -0.80780 -0.76027 Alpha occ. eigenvalues -- -0.71212 -0.65213 -0.62017 -0.57014 -0.51458 Alpha occ. eigenvalues -- -0.47209 -0.46757 -0.44911 -0.44081 -0.43054 Alpha occ. eigenvalues -- -0.41328 -0.40899 -0.39078 -0.37101 -0.36565 Alpha occ. eigenvalues -- -0.35562 -0.35479 -0.34014 -0.33076 -0.28816 Alpha occ. eigenvalues -- -0.28379 Alpha virt. eigenvalues -- -0.00747 0.00509 0.01397 0.01888 0.03324 Alpha virt. eigenvalues -- 0.03656 0.04071 0.05094 0.05550 0.05893 Alpha virt. eigenvalues -- 0.06271 0.07217 0.08216 0.08562 0.08834 Alpha virt. eigenvalues -- 0.09916 0.10343 0.10751 0.11363 0.11574 Alpha virt. eigenvalues -- 0.11922 0.12470 0.12824 0.13472 0.14437 Alpha virt. eigenvalues -- 0.14674 0.15236 0.15680 0.16232 0.16393 Alpha virt. eigenvalues -- 0.17198 0.18174 0.20078 0.20550 0.20804 Alpha virt. eigenvalues -- 0.21155 0.22842 0.22937 0.24351 0.24919 Alpha virt. eigenvalues -- 0.25706 0.26261 0.26759 0.28075 0.29507 Alpha virt. eigenvalues -- 0.30324 0.30512 0.30931 0.32899 0.33444 Alpha virt. eigenvalues -- 0.33973 0.35520 0.36192 0.36938 0.37657 Alpha virt. eigenvalues -- 0.39798 0.41169 0.42060 0.42238 0.43504 Alpha virt. eigenvalues -- 0.44436 0.46191 0.46713 0.47210 0.48897 Alpha virt. eigenvalues -- 0.51207 0.51345 0.52122 0.54717 0.55190 Alpha virt. eigenvalues -- 0.55725 0.57295 0.58162 0.60227 0.60988 Alpha virt. eigenvalues -- 0.62157 0.63011 0.63689 0.63857 0.65061 Alpha virt. eigenvalues -- 0.66355 0.67080 0.67317 0.70536 0.70844 Alpha virt. eigenvalues -- 0.71888 0.72284 0.73400 0.74246 0.75124 Alpha virt. eigenvalues -- 0.75452 0.76387 0.77425 0.80268 0.80927 Alpha virt. eigenvalues -- 0.83209 0.85826 0.86581 0.88238 0.89276 Alpha virt. eigenvalues -- 0.92262 0.94092 0.95496 0.97469 0.98400 Alpha virt. eigenvalues -- 1.03977 1.05346 1.06665 1.08547 1.09046 Alpha virt. eigenvalues -- 1.13115 1.14731 1.15523 1.18228 1.18965 Alpha virt. eigenvalues -- 1.23322 1.23888 1.25459 1.27059 1.28435 Alpha virt. eigenvalues -- 1.29365 1.31060 1.32935 1.35464 1.36881 Alpha virt. eigenvalues -- 1.38132 1.38555 1.39953 1.43557 1.44065 Alpha virt. eigenvalues -- 1.46134 1.47687 1.48673 1.51017 1.52511 Alpha virt. eigenvalues -- 1.57129 1.65101 1.68292 1.69499 1.72926 Alpha virt. eigenvalues -- 1.73758 1.77968 1.80037 1.80518 1.82406 Alpha virt. eigenvalues -- 1.84272 1.86678 1.87278 1.88386 1.89893 Alpha virt. eigenvalues -- 1.91652 1.93579 1.98023 1.99897 2.02127 Alpha virt. eigenvalues -- 2.02871 2.07624 2.09197 2.11984 2.14091 Alpha virt. eigenvalues -- 2.16144 2.18107 2.19684 2.21547 2.22867 Alpha virt. eigenvalues -- 2.23698 2.25752 2.27114 2.28588 2.30685 Alpha virt. eigenvalues -- 2.32583 2.33640 2.34993 2.37580 2.38611 Alpha virt. eigenvalues -- 2.39610 2.42685 2.43698 2.46497 2.47301 Alpha virt. eigenvalues -- 2.51763 2.56445 2.57188 2.60910 2.64477 Alpha virt. eigenvalues -- 2.70423 2.73802 2.75530 2.76779 2.78079 Alpha virt. eigenvalues -- 2.80023 2.80927 2.81553 2.83459 2.84849 Alpha virt. eigenvalues -- 2.87068 2.90080 2.91208 2.98188 3.03603 Alpha virt. eigenvalues -- 3.12005 3.20636 3.21833 3.23706 3.26772 Alpha virt. eigenvalues -- 3.27624 3.28660 3.29451 3.32890 3.35964 Alpha virt. eigenvalues -- 3.40577 3.41892 3.43981 3.44735 3.47406 Alpha virt. eigenvalues -- 3.49538 3.51079 3.52598 3.54716 3.55440 Alpha virt. eigenvalues -- 3.55909 3.58756 3.60678 3.60849 3.63587 Alpha virt. eigenvalues -- 3.65358 3.65853 3.69936 3.72985 3.73957 Alpha virt. eigenvalues -- 3.80043 3.81690 3.85890 3.90892 3.93747 Alpha virt. eigenvalues -- 4.18895 4.19708 4.21161 4.23233 4.23814 Alpha virt. eigenvalues -- 4.27777 4.31067 4.39645 4.41593 4.42186 Alpha virt. eigenvalues -- 4.46359 5.97228 6.40391 6.43800 6.49436 Alpha virt. eigenvalues -- 9.10150 9.10292 9.23265 9.27056 9.46439 Alpha virt. eigenvalues -- 11.54714 11.66511 11.74040 23.85176 23.89521 Alpha virt. eigenvalues -- 23.96531 23.99446 24.01477 24.04335 66.89337 Alpha virt. eigenvalues -- 141.47439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759224 0.239428 0.012873 -0.052529 0.042323 -0.024079 2 Si 0.239428 11.529231 0.297550 -0.063539 -0.042763 0.001712 3 C 0.012873 0.297550 5.731536 0.091823 -0.065886 0.012235 4 C -0.052529 -0.063539 0.091823 5.301692 0.125120 -0.032701 5 C 0.042323 -0.042763 -0.065886 0.125120 5.382452 0.399074 6 H -0.024079 0.001712 0.012235 -0.032701 0.399074 0.608602 7 H -0.081853 0.018608 -0.009859 -0.049481 0.463953 -0.040316 8 H -0.008206 0.014282 -0.069965 0.453266 -0.054383 -0.008754 9 H 0.018824 0.003603 -0.018935 0.396441 -0.042616 -0.000694 10 H -0.015363 -0.006507 0.400791 -0.056578 0.020393 -0.000147 11 H 0.000974 -0.034165 0.383640 -0.018018 0.013511 -0.000184 12 F 0.048787 0.290798 0.017284 -0.008123 -0.025225 -0.000070 13 C -0.029604 0.267644 -0.077536 0.071194 -0.017305 -0.000999 14 C 0.042939 -0.112620 -0.003849 0.004104 -0.016747 -0.000152 15 H -0.001448 -0.002879 -0.000626 -0.000456 -0.000466 0.000001 16 H 0.000485 0.007095 0.000729 0.000306 -0.000071 -0.000000 17 H -0.004954 0.000116 -0.001988 -0.000494 0.001937 0.000007 18 H -0.000459 -0.031424 -0.010874 0.001018 0.001518 0.000008 19 H -0.000932 0.001358 0.007494 -0.006315 -0.001743 0.000031 20 H 0.396756 -0.029306 -0.001216 0.014048 -0.015809 -0.001319 21 H 0.374063 -0.010500 -0.014333 0.013375 -0.035447 -0.012350 7 8 9 10 11 12 1 C -0.081853 -0.008206 0.018824 -0.015363 0.000974 0.048787 2 Si 0.018608 0.014282 0.003603 -0.006507 -0.034165 0.290798 3 C -0.009859 -0.069965 -0.018935 0.400791 0.383640 0.017284 4 C -0.049481 0.453266 0.396441 -0.056578 -0.018018 -0.008123 5 C 0.463953 -0.054383 -0.042616 0.020393 0.013511 -0.025225 6 H -0.040316 -0.008754 -0.000694 -0.000147 -0.000184 -0.000070 7 H 0.588018 0.007953 -0.007883 0.000809 -0.000244 -0.000654 8 H 0.007953 0.604365 -0.040346 0.007612 -0.010716 -0.000153 9 H -0.007883 -0.040346 0.605074 -0.011616 -0.000676 -0.000045 10 H 0.000809 0.007612 -0.011616 0.562821 -0.030023 -0.001526 11 H -0.000244 -0.010716 -0.000676 -0.030023 0.574778 0.000661 12 F -0.000654 -0.000153 -0.000045 -0.001526 0.000661 9.252757 13 C 0.000843 -0.001110 -0.001458 -0.001289 0.001466 -0.023375 14 C -0.000691 -0.000119 0.000349 -0.001723 0.002811 -0.020194 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003306 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000027 0.001405 -0.003720 19 H 0.000001 0.000168 0.000021 0.000037 0.000433 0.002362 20 H -0.008425 -0.000140 -0.000178 0.000020 0.000007 -0.002581 21 H 0.007520 0.001013 -0.000136 -0.000137 -0.000177 0.000632 13 14 15 16 17 18 1 C -0.029604 0.042939 -0.001448 0.000485 -0.004954 -0.000459 2 Si 0.267644 -0.112620 -0.002879 0.007095 0.000116 -0.031424 3 C -0.077536 -0.003849 -0.000626 0.000729 -0.001988 -0.010874 4 C 0.071194 0.004104 -0.000456 0.000306 -0.000494 0.001018 5 C -0.017305 -0.016747 -0.000466 -0.000071 0.001937 0.001518 6 H -0.000999 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000843 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001110 -0.000119 0.000003 -0.000001 0.000010 0.000057 9 H -0.001458 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001289 -0.001723 0.000006 0.000004 0.000001 0.000027 11 H 0.001466 0.002811 0.000005 -0.000015 0.000015 0.001405 12 F -0.023375 -0.020194 0.003306 -0.000235 -0.000506 -0.003720 13 C 5.537511 0.073348 -0.069335 -0.028710 -0.045876 0.413390 14 C 0.073348 5.338752 0.444995 0.396192 0.415676 -0.026865 15 H -0.069335 0.444995 0.548011 -0.031153 -0.031763 -0.005129 16 H -0.028710 0.396192 -0.031153 0.586939 -0.032760 -0.007433 17 H -0.045876 0.415676 -0.031763 -0.032760 0.577164 0.007493 18 H 0.413390 -0.026865 -0.005129 -0.007433 0.007493 0.572392 19 H 0.377877 -0.039556 0.007420 -0.007815 -0.005843 -0.035237 20 H -0.004147 0.001956 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009812 -0.002914 0.000086 -0.000100 0.000589 -0.000046 19 20 21 1 C -0.000932 0.396756 0.374063 2 Si 0.001358 -0.029306 -0.010500 3 C 0.007494 -0.001216 -0.014333 4 C -0.006315 0.014048 0.013375 5 C -0.001743 -0.015809 -0.035447 6 H 0.000031 -0.001319 -0.012350 7 H 0.000001 -0.008425 0.007520 8 H 0.000168 -0.000140 0.001013 9 H 0.000021 -0.000178 -0.000136 10 H 0.000037 0.000020 -0.000137 11 H 0.000433 0.000007 -0.000177 12 F 0.002362 -0.002581 0.000632 13 C 0.377877 -0.004147 0.009812 14 C -0.039556 0.001956 -0.002914 15 H 0.007420 0.000072 0.000086 16 H -0.007815 0.000009 -0.000100 17 H -0.005843 -0.000203 0.000589 18 H -0.035237 -0.000100 -0.000046 19 H 0.579708 0.000099 -0.000068 20 H 0.000099 0.561046 -0.031839 21 H -0.000068 -0.031839 0.578006 Mulliken charges: 1 1 C -0.717248 2 Si 1.662276 3 C -0.680889 4 C -0.184155 5 C -0.131819 6 H 0.100095 7 H 0.111690 8 H 0.105164 9 H 0.100272 10 H 0.132388 11 H 0.114514 12 F -0.530181 13 C -0.452340 14 C -0.495692 15 H 0.139344 16 H 0.116534 17 H 0.121372 18 H 0.123973 19 H 0.120500 20 H 0.121250 21 H 0.122950 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473048 2 Si 1.662276 3 C -0.433988 4 C 0.021281 5 C 0.079966 12 F -0.530181 13 C -0.207866 14 C -0.118441 APT charges: 1 1 C -0.293761 2 Si 1.581171 3 C -0.292129 4 C 0.115453 5 C 0.120307 6 H -0.059602 7 H -0.039940 8 H -0.044755 9 H -0.054523 10 H -0.019623 11 H -0.002499 12 F -0.695670 13 C -0.276220 14 C 0.091021 15 H -0.007649 16 H -0.046776 17 H -0.015214 18 H -0.026313 19 H -0.013960 20 H -0.008665 21 H -0.010652 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313078 2 Si 1.581171 3 C -0.314251 4 C 0.016175 5 C 0.020764 12 F -0.695670 13 C -0.316494 14 C 0.021382 Electronic spatial extent (au): = 1312.8786 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3972 Y= 0.4965 Z= -1.7670 Tot= 1.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2796 YY= -57.9058 ZZ= -60.6600 XY= 0.3491 XZ= -1.9434 YZ= 1.3263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3355 YY= 0.7093 ZZ= -2.0448 XY= 0.3491 XZ= -1.9434 YZ= 1.3263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0479 YYY= -6.4906 ZZZ= 4.9735 XYY= 2.1005 XXY= -3.2744 XXZ= 4.4439 XZZ= -1.2555 YZZ= 2.0500 YYZ= 3.0932 XYZ= 2.4007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5396 YYYY= -363.4219 ZZZZ= -289.0513 XXXY= -7.3592 XXXZ= 4.0027 YYYX= -6.3015 YYYZ= -8.8693 ZZZX= 2.3350 ZZZY= -3.1537 XXYY= -256.2525 XXZZ= -242.1190 YYZZ= -107.1720 XXYZ= -5.0754 YYXZ= 1.7039 ZZXY= 1.3829 N-N= 4.849066202597D+02 E-N=-2.446160443763D+03 KE= 6.240375558372D+02 Exact polarizability: 108.082 0.768 88.517 -0.641 2.806 80.909 Approx polarizability: 132.847 -0.463 124.794 -0.221 0.460 122.117 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100215 -0.000316881 -0.000171601 2 14 0.000749352 0.000696749 0.000037101 3 6 -0.000341700 -0.000160455 0.000180556 4 6 -0.000162100 -0.000027923 0.000066664 5 6 -0.000035615 -0.000113943 -0.000021822 6 1 0.000029305 0.000008970 -0.000017079 7 1 -0.000011755 0.000019276 0.000003187 8 1 0.000068041 0.000013905 0.000023042 9 1 -0.000031473 0.000036142 -0.000075369 10 1 -0.000028954 -0.000095320 -0.000051777 11 1 -0.000001192 0.000066791 -0.000042591 12 9 -0.000089776 -0.000028324 -0.000208300 13 6 -0.000075198 -0.000047008 0.000248629 14 6 -0.000091766 -0.000052374 0.000019474 15 1 0.000014308 0.000024596 0.000001358 16 1 -0.000020801 -0.000006396 -0.000015028 17 1 -0.000020340 -0.000007766 -0.000019427 18 1 -0.000024791 -0.000006041 -0.000031093 19 1 -0.000039716 0.000044630 0.000041283 20 1 0.000013336 -0.000068970 0.000014268 21 1 0.000000620 0.000020341 0.000018524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749352 RMS 0.000158974 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9566194814 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000009 0.000053 -0.000072 Rot= 1.000000 0.000004 -0.000007 -0.000014 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034853980 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51956045D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.13D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.55D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10924 -24.64788 -10.17202 -10.17107 -10.16593 Alpha occ. eigenvalues -- -10.16079 -10.15287 -10.15258 -5.27926 -3.64005 Alpha occ. eigenvalues -- -3.63657 -3.63584 -1.16495 -0.80780 -0.76026 Alpha occ. eigenvalues -- -0.71210 -0.65212 -0.62016 -0.57013 -0.51466 Alpha occ. eigenvalues -- -0.47213 -0.46756 -0.44914 -0.44090 -0.43059 Alpha occ. eigenvalues -- -0.41336 -0.40906 -0.39082 -0.37099 -0.36562 Alpha occ. eigenvalues -- -0.35559 -0.35478 -0.34009 -0.33076 -0.28820 Alpha occ. eigenvalues -- -0.28376 Alpha virt. eigenvalues -- -0.00749 0.00511 0.01398 0.01890 0.03327 Alpha virt. eigenvalues -- 0.03655 0.04072 0.05094 0.05547 0.05899 Alpha virt. eigenvalues -- 0.06267 0.07221 0.08214 0.08563 0.08836 Alpha virt. eigenvalues -- 0.09910 0.10343 0.10766 0.11365 0.11570 Alpha virt. eigenvalues -- 0.11920 0.12470 0.12820 0.13471 0.14439 Alpha virt. eigenvalues -- 0.14675 0.15240 0.15684 0.16233 0.16403 Alpha virt. eigenvalues -- 0.17195 0.18169 0.20081 0.20552 0.20805 Alpha virt. eigenvalues -- 0.21160 0.22854 0.22946 0.24346 0.24922 Alpha virt. eigenvalues -- 0.25705 0.26263 0.26754 0.28076 0.29522 Alpha virt. eigenvalues -- 0.30318 0.30512 0.30923 0.32897 0.33466 Alpha virt. eigenvalues -- 0.33971 0.35535 0.36187 0.36951 0.37651 Alpha virt. eigenvalues -- 0.39798 0.41180 0.42068 0.42224 0.43503 Alpha virt. eigenvalues -- 0.44432 0.46191 0.46719 0.47217 0.48903 Alpha virt. eigenvalues -- 0.51200 0.51349 0.52131 0.54720 0.55174 Alpha virt. eigenvalues -- 0.55720 0.57302 0.58159 0.60235 0.60990 Alpha virt. eigenvalues -- 0.62143 0.62993 0.63688 0.63857 0.65078 Alpha virt. eigenvalues -- 0.66343 0.67076 0.67339 0.70534 0.70842 Alpha virt. eigenvalues -- 0.71903 0.72288 0.73410 0.74258 0.75120 Alpha virt. eigenvalues -- 0.75444 0.76376 0.77463 0.80258 0.80940 Alpha virt. eigenvalues -- 0.83233 0.85830 0.86587 0.88264 0.89273 Alpha virt. eigenvalues -- 0.92256 0.94041 0.95531 0.97487 0.98396 Alpha virt. eigenvalues -- 1.04012 1.05340 1.06659 1.08578 1.09038 Alpha virt. eigenvalues -- 1.13125 1.14702 1.15513 1.18230 1.18944 Alpha virt. eigenvalues -- 1.23330 1.23890 1.25460 1.27059 1.28441 Alpha virt. eigenvalues -- 1.29367 1.31067 1.32929 1.35488 1.36863 Alpha virt. eigenvalues -- 1.38137 1.38580 1.39952 1.43553 1.44071 Alpha virt. eigenvalues -- 1.46144 1.47700 1.48678 1.51036 1.52521 Alpha virt. eigenvalues -- 1.57092 1.65108 1.68303 1.69475 1.72994 Alpha virt. eigenvalues -- 1.73743 1.77965 1.80034 1.80520 1.82424 Alpha virt. eigenvalues -- 1.84296 1.86670 1.87275 1.88402 1.89884 Alpha virt. eigenvalues -- 1.91638 1.93560 1.97987 1.99883 2.02064 Alpha virt. eigenvalues -- 2.02899 2.07590 2.09235 2.12047 2.14111 Alpha virt. eigenvalues -- 2.16182 2.18079 2.19710 2.21548 2.22838 Alpha virt. eigenvalues -- 2.23698 2.25768 2.27146 2.28583 2.30695 Alpha virt. eigenvalues -- 2.32577 2.33656 2.35002 2.37582 2.38625 Alpha virt. eigenvalues -- 2.39604 2.42709 2.43680 2.46524 2.47262 Alpha virt. eigenvalues -- 2.51798 2.56432 2.57180 2.60906 2.64473 Alpha virt. eigenvalues -- 2.70422 2.73794 2.75564 2.76791 2.78106 Alpha virt. eigenvalues -- 2.80016 2.80950 2.81524 2.83510 2.84818 Alpha virt. eigenvalues -- 2.87164 2.90171 2.91207 2.98210 3.03627 Alpha virt. eigenvalues -- 3.12005 3.20653 3.21833 3.23694 3.26794 Alpha virt. eigenvalues -- 3.27606 3.28644 3.29452 3.32882 3.35927 Alpha virt. eigenvalues -- 3.40638 3.41845 3.44067 3.44728 3.47455 Alpha virt. eigenvalues -- 3.49570 3.51063 3.52567 3.54709 3.55473 Alpha virt. eigenvalues -- 3.55905 3.58761 3.60670 3.60850 3.63609 Alpha virt. eigenvalues -- 3.65312 3.65839 3.69931 3.72965 3.73948 Alpha virt. eigenvalues -- 3.80087 3.81717 3.85864 3.90902 3.93749 Alpha virt. eigenvalues -- 4.18892 4.19723 4.21149 4.23259 4.23785 Alpha virt. eigenvalues -- 4.27784 4.31084 4.39638 4.41587 4.42217 Alpha virt. eigenvalues -- 4.46354 5.97236 6.40398 6.43810 6.49435 Alpha virt. eigenvalues -- 9.10155 9.10304 9.23288 9.27071 9.46532 Alpha virt. eigenvalues -- 11.54733 11.66570 11.74068 23.85177 23.89518 Alpha virt. eigenvalues -- 23.96534 23.99461 24.01464 24.04336 66.89366 Alpha virt. eigenvalues -- 141.47487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760247 0.239186 0.013519 -0.053260 0.042763 -0.024196 2 Si 0.239186 11.527939 0.298059 -0.063196 -0.043352 0.001690 3 C 0.013519 0.298059 5.728888 0.092823 -0.066676 0.012208 4 C -0.053260 -0.063196 0.092823 5.300735 0.125447 -0.032662 5 C 0.042763 -0.043352 -0.066676 0.125447 5.383086 0.399175 6 H -0.024196 0.001690 0.012208 -0.032662 0.399175 0.608690 7 H -0.081711 0.018609 -0.009775 -0.049510 0.463794 -0.040315 8 H -0.008196 0.014237 -0.069987 0.453377 -0.054498 -0.008783 9 H 0.018820 0.003632 -0.018856 0.396451 -0.042682 -0.000694 10 H -0.015187 -0.006690 0.400871 -0.056337 0.020216 -0.000148 11 H 0.000958 -0.034240 0.383758 -0.018246 0.013594 -0.000186 12 F 0.049152 0.290104 0.017359 -0.008136 -0.025344 -0.000070 13 C -0.029957 0.268812 -0.077051 0.070770 -0.016990 -0.000996 14 C 0.042990 -0.112400 -0.003670 0.004117 -0.016786 -0.000151 15 H -0.001392 -0.002869 -0.000611 -0.000457 -0.000473 0.000001 16 H 0.000487 0.007070 0.000724 0.000306 -0.000073 -0.000000 17 H -0.005029 -0.000000 -0.002015 -0.000485 0.001960 0.000007 18 H -0.000432 -0.031279 -0.010850 0.001033 0.001490 0.000008 19 H -0.000973 0.001216 0.007446 -0.006296 -0.001773 0.000031 20 H 0.396530 -0.029273 -0.001267 0.014101 -0.015672 -0.001328 21 H 0.373935 -0.010414 -0.014405 0.013497 -0.035632 -0.012397 7 8 9 10 11 12 1 C -0.081711 -0.008196 0.018820 -0.015187 0.000958 0.049152 2 Si 0.018609 0.014237 0.003632 -0.006690 -0.034240 0.290104 3 C -0.009775 -0.069987 -0.018856 0.400871 0.383758 0.017359 4 C -0.049510 0.453377 0.396451 -0.056337 -0.018246 -0.008136 5 C 0.463794 -0.054498 -0.042682 0.020216 0.013594 -0.025344 6 H -0.040315 -0.008783 -0.000694 -0.000148 -0.000186 -0.000070 7 H 0.587929 0.007957 -0.007844 0.000809 -0.000246 -0.000651 8 H 0.007957 0.604547 -0.040337 0.007613 -0.010799 -0.000155 9 H -0.007844 -0.040337 0.604936 -0.011556 -0.000666 -0.000045 10 H 0.000809 0.007613 -0.011556 0.563061 -0.030075 -0.001561 11 H -0.000246 -0.010799 -0.000666 -0.030075 0.575058 0.000666 12 F -0.000651 -0.000155 -0.000045 -0.001561 0.000666 9.254037 13 C 0.000840 -0.001104 -0.001452 -0.001239 0.001470 -0.023650 14 C -0.000692 -0.000121 0.000348 -0.001705 0.002811 -0.020119 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003283 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000515 18 H 0.000003 0.000057 -0.000001 0.000028 0.001407 -0.003703 19 H 0.000001 0.000169 0.000022 0.000037 0.000430 0.002377 20 H -0.008388 -0.000138 -0.000177 0.000020 0.000007 -0.002608 21 H 0.007517 0.001012 -0.000134 -0.000137 -0.000178 0.000634 13 14 15 16 17 18 1 C -0.029957 0.042990 -0.001392 0.000487 -0.005029 -0.000432 2 Si 0.268812 -0.112400 -0.002869 0.007070 -0.000000 -0.031279 3 C -0.077051 -0.003670 -0.000611 0.000724 -0.002015 -0.010850 4 C 0.070770 0.004117 -0.000457 0.000306 -0.000485 0.001033 5 C -0.016990 -0.016786 -0.000473 -0.000073 0.001960 0.001490 6 H -0.000996 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001104 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001239 -0.001705 0.000006 0.000004 0.000001 0.000028 11 H 0.001470 0.002811 0.000005 -0.000015 0.000015 0.001407 12 F -0.023650 -0.020119 0.003283 -0.000235 -0.000515 -0.003703 13 C 5.536568 0.072903 -0.069277 -0.028802 -0.045790 0.413049 14 C 0.072903 5.338435 0.444899 0.396331 0.415752 -0.026443 15 H -0.069277 0.444899 0.548060 -0.031171 -0.031792 -0.005010 16 H -0.028802 0.396331 -0.031171 0.586890 -0.032745 -0.007417 17 H -0.045790 0.415752 -0.031792 -0.032745 0.577291 0.007476 18 H 0.413049 -0.026443 -0.005010 -0.007417 0.007476 0.572252 19 H 0.378319 -0.039962 0.007431 -0.007810 -0.005981 -0.035224 20 H -0.004137 0.001965 0.000071 0.000009 -0.000203 -0.000099 21 H 0.009799 -0.002933 0.000087 -0.000100 0.000599 -0.000047 19 20 21 1 C -0.000973 0.396530 0.373935 2 Si 0.001216 -0.029273 -0.010414 3 C 0.007446 -0.001267 -0.014405 4 C -0.006296 0.014101 0.013497 5 C -0.001773 -0.015672 -0.035632 6 H 0.000031 -0.001328 -0.012397 7 H 0.000001 -0.008388 0.007517 8 H 0.000169 -0.000138 0.001012 9 H 0.000022 -0.000177 -0.000134 10 H 0.000037 0.000020 -0.000137 11 H 0.000430 0.000007 -0.000178 12 F 0.002377 -0.002608 0.000634 13 C 0.378319 -0.004137 0.009799 14 C -0.039962 0.001965 -0.002933 15 H 0.007431 0.000071 0.000087 16 H -0.007810 0.000009 -0.000100 17 H -0.005981 -0.000203 0.000599 18 H -0.035224 -0.000099 -0.000047 19 H 0.579786 0.000101 -0.000058 20 H 0.000101 0.560929 -0.031780 21 H -0.000058 -0.031780 0.577949 Mulliken charges: 1 1 C -0.718252 2 Si 1.663159 3 C -0.680489 4 C -0.184073 5 C -0.131572 6 H 0.100115 7 H 0.111664 8 H 0.105136 9 H 0.100235 10 H 0.131966 11 H 0.114470 12 F -0.530822 13 C -0.452086 14 C -0.495569 15 H 0.139199 16 H 0.116549 17 H 0.121439 18 H 0.123701 19 H 0.120710 20 H 0.121336 21 H 0.123185 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473731 2 Si 1.663159 3 C -0.434053 4 C 0.021298 5 C 0.080207 12 F -0.530822 13 C -0.207675 14 C -0.118383 APT charges: 1 1 C -0.294508 2 Si 1.581299 3 C -0.291429 4 C 0.115240 5 C 0.120521 6 H -0.059657 7 H -0.039916 8 H -0.044813 9 H -0.054431 10 H -0.019751 11 H -0.002847 12 F -0.695689 13 C -0.276131 14 C 0.090973 15 H -0.007748 16 H -0.046794 17 H -0.015236 18 H -0.026032 19 H -0.014153 20 H -0.008417 21 H -0.010479 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313404 2 Si 1.581299 3 C -0.314027 4 C 0.015996 5 C 0.020948 12 F -0.695689 13 C -0.316317 14 C 0.021195 Electronic spatial extent (au): = 1312.7397 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3950 Y= 0.5076 Z= -1.7637 Tot= 1.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2833 YY= -57.9077 ZZ= -60.6527 XY= 0.3473 XZ= -1.9430 YZ= 1.3237 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3313 YY= 0.7068 ZZ= -2.0381 XY= 0.3473 XZ= -1.9430 YZ= 1.3237 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0458 YYY= -6.4723 ZZZ= 5.0309 XYY= 2.1109 XXY= -3.2737 XXZ= 4.4502 XZZ= -1.2428 YZZ= 2.0581 YYZ= 3.1043 XYZ= 2.4069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5521 YYYY= -363.3372 ZZZZ= -288.9704 XXXY= -7.4018 XXXZ= 4.0114 YYYX= -6.4428 YYYZ= -8.9058 ZZZX= 2.3605 ZZZY= -3.2007 XXYY= -256.2777 XXZZ= -242.0935 YYZZ= -107.1174 XXYZ= -5.0607 YYXZ= 1.6659 ZZXY= 1.3440 N-N= 4.849566194814D+02 E-N=-2.446262636873D+03 KE= 6.240398918980D+02 Exact polarizability: 108.085 0.783 88.502 -0.643 2.811 80.896 Approx polarizability: 132.860 -0.442 124.767 -0.224 0.470 122.093 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101943 0.000058529 -0.000300119 2 14 0.000548678 -0.000250778 -0.000380447 3 6 0.000007407 -0.000044394 0.000000295 4 6 -0.000004042 0.000087729 0.000074771 5 6 -0.000080349 0.000074193 -0.000029271 6 1 -0.000030264 -0.000004609 0.000020685 7 1 0.000028861 -0.000003000 0.000006081 8 1 0.000011442 0.000010389 0.000008191 9 1 0.000001090 0.000001635 -0.000009418 10 1 0.000002132 -0.000009503 -0.000004146 11 1 -0.000022659 0.000002204 -0.000011735 12 9 0.000066100 -0.000142904 0.000458373 13 6 -0.000303678 0.000392447 -0.000017983 14 6 -0.000128075 -0.000008198 -0.000022300 15 1 -0.000030326 -0.000072448 -0.000013660 16 1 -0.000013417 -0.000049561 0.000001964 17 1 0.000069612 0.000021073 0.000044192 18 1 -0.000018438 0.000034140 0.000147468 19 1 0.000013291 -0.000105757 -0.000037327 20 1 -0.000011822 -0.000073866 0.000030108 21 1 -0.000003599 0.000082680 0.000034276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548678 RMS 0.000138548 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9205463477 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000009 -0.000053 0.000072 Rot= 1.000000 -0.000004 0.000007 0.000014 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034853977 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51372675D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10936 -24.64786 -10.17193 -10.17092 -10.16604 Alpha occ. eigenvalues -- -10.16084 -10.15273 -10.15263 -5.27936 -3.64014 Alpha occ. eigenvalues -- -3.63667 -3.63594 -1.16460 -0.80768 -0.76062 Alpha occ. eigenvalues -- -0.71196 -0.65208 -0.62037 -0.57000 -0.51454 Alpha occ. eigenvalues -- -0.47200 -0.46747 -0.44934 -0.44091 -0.43046 Alpha occ. eigenvalues -- -0.41323 -0.40902 -0.39091 -0.37102 -0.36567 Alpha occ. eigenvalues -- -0.35569 -0.35466 -0.34008 -0.33062 -0.28835 Alpha occ. eigenvalues -- -0.28367 Alpha virt. eigenvalues -- -0.00749 0.00507 0.01395 0.01890 0.03325 Alpha virt. eigenvalues -- 0.03658 0.04072 0.05093 0.05549 0.05890 Alpha virt. eigenvalues -- 0.06264 0.07215 0.08215 0.08564 0.08830 Alpha virt. eigenvalues -- 0.09913 0.10350 0.10756 0.11359 0.11570 Alpha virt. eigenvalues -- 0.11926 0.12467 0.12826 0.13474 0.14437 Alpha virt. eigenvalues -- 0.14669 0.15239 0.15688 0.16230 0.16386 Alpha virt. eigenvalues -- 0.17200 0.18167 0.20079 0.20542 0.20806 Alpha virt. eigenvalues -- 0.21161 0.22856 0.22936 0.24356 0.24940 Alpha virt. eigenvalues -- 0.25711 0.26260 0.26764 0.28086 0.29527 Alpha virt. eigenvalues -- 0.30325 0.30515 0.30933 0.32901 0.33440 Alpha virt. eigenvalues -- 0.33967 0.35517 0.36196 0.36934 0.37665 Alpha virt. eigenvalues -- 0.39795 0.41174 0.42054 0.42245 0.43499 Alpha virt. eigenvalues -- 0.44418 0.46186 0.46700 0.47213 0.48903 Alpha virt. eigenvalues -- 0.51203 0.51343 0.52132 0.54721 0.55204 Alpha virt. eigenvalues -- 0.55730 0.57289 0.58142 0.60244 0.60992 Alpha virt. eigenvalues -- 0.62162 0.63001 0.63678 0.63864 0.65068 Alpha virt. eigenvalues -- 0.66344 0.67076 0.67302 0.70566 0.70853 Alpha virt. eigenvalues -- 0.71898 0.72307 0.73419 0.74227 0.75115 Alpha virt. eigenvalues -- 0.75442 0.76437 0.77427 0.80268 0.80926 Alpha virt. eigenvalues -- 0.83210 0.85855 0.86587 0.88194 0.89272 Alpha virt. eigenvalues -- 0.92228 0.94101 0.95540 0.97444 0.98452 Alpha virt. eigenvalues -- 1.04007 1.05339 1.06676 1.08550 1.09043 Alpha virt. eigenvalues -- 1.13123 1.14735 1.15542 1.18226 1.18955 Alpha virt. eigenvalues -- 1.23306 1.23892 1.25434 1.27063 1.28441 Alpha virt. eigenvalues -- 1.29369 1.31086 1.32965 1.35464 1.36890 Alpha virt. eigenvalues -- 1.38141 1.38570 1.39963 1.43560 1.44094 Alpha virt. eigenvalues -- 1.46123 1.47667 1.48677 1.51035 1.52496 Alpha virt. eigenvalues -- 1.57157 1.65112 1.68281 1.69490 1.72934 Alpha virt. eigenvalues -- 1.73822 1.77939 1.80015 1.80558 1.82432 Alpha virt. eigenvalues -- 1.84286 1.86714 1.87275 1.88340 1.89868 Alpha virt. eigenvalues -- 1.91725 1.93564 1.98062 1.99886 2.02070 Alpha virt. eigenvalues -- 2.02919 2.07616 2.09180 2.11957 2.14053 Alpha virt. eigenvalues -- 2.16114 2.18130 2.19658 2.21550 2.22867 Alpha virt. eigenvalues -- 2.23689 2.25735 2.27148 2.28573 2.30690 Alpha virt. eigenvalues -- 2.32582 2.33630 2.35015 2.37578 2.38642 Alpha virt. eigenvalues -- 2.39602 2.42681 2.43718 2.46491 2.47335 Alpha virt. eigenvalues -- 2.51824 2.56394 2.57210 2.60891 2.64466 Alpha virt. eigenvalues -- 2.70405 2.73796 2.75525 2.76762 2.78109 Alpha virt. eigenvalues -- 2.80009 2.80944 2.81560 2.83454 2.84846 Alpha virt. eigenvalues -- 2.87060 2.90071 2.91214 2.98241 3.03574 Alpha virt. eigenvalues -- 3.12055 3.20637 3.21780 3.23718 3.26765 Alpha virt. eigenvalues -- 3.27666 3.28696 3.29465 3.32946 3.36016 Alpha virt. eigenvalues -- 3.40545 3.41924 3.43972 3.44732 3.47367 Alpha virt. eigenvalues -- 3.49562 3.51095 3.52636 3.54732 3.55485 Alpha virt. eigenvalues -- 3.55925 3.58791 3.60689 3.60856 3.63598 Alpha virt. eigenvalues -- 3.65385 3.65886 3.69908 3.72929 3.73966 Alpha virt. eigenvalues -- 3.80086 3.81748 3.85870 3.90951 3.93743 Alpha virt. eigenvalues -- 4.18911 4.19700 4.21140 4.23213 4.23809 Alpha virt. eigenvalues -- 4.27826 4.31104 4.39703 4.41683 4.42203 Alpha virt. eigenvalues -- 4.46366 5.97220 6.40383 6.43803 6.49435 Alpha virt. eigenvalues -- 9.10148 9.10289 9.23253 9.27066 9.46400 Alpha virt. eigenvalues -- 11.54693 11.66550 11.74014 23.85188 23.89546 Alpha virt. eigenvalues -- 23.96517 23.99496 24.01479 24.04314 66.89322 Alpha virt. eigenvalues -- 141.47435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762012 0.238284 0.014812 -0.054170 0.041729 -0.024197 2 Si 0.238284 11.530628 0.297370 -0.063334 -0.042290 0.001786 3 C 0.014812 0.297370 5.730328 0.092777 -0.067291 0.012109 4 C -0.054170 -0.063334 0.092777 5.301445 0.125247 -0.032568 5 C 0.041729 -0.042290 -0.067291 0.125247 5.383227 0.399124 6 H -0.024197 0.001786 0.012109 -0.032568 0.399124 0.608590 7 H -0.081794 0.018636 -0.009857 -0.049564 0.463944 -0.040303 8 H -0.008277 0.014383 -0.070062 0.453419 -0.054596 -0.008755 9 H 0.018729 0.003702 -0.018907 0.396378 -0.042560 -0.000704 10 H -0.015301 -0.006490 0.400748 -0.056230 0.020203 -0.000146 11 H 0.000953 -0.034188 0.383632 -0.018252 0.013607 -0.000185 12 F 0.049332 0.290833 0.017250 -0.008242 -0.025396 -0.000069 13 C -0.030159 0.267167 -0.077754 0.071272 -0.017261 -0.001000 14 C 0.043069 -0.113090 -0.003793 0.004134 -0.016763 -0.000152 15 H -0.001500 -0.002834 -0.000631 -0.000459 -0.000462 0.000001 16 H 0.000512 0.007059 0.000733 0.000308 -0.000079 -0.000000 17 H -0.005013 0.000226 -0.001988 -0.000493 0.001965 0.000007 18 H -0.000562 -0.031581 -0.010993 0.001034 0.001566 0.000008 19 H -0.000822 0.001461 0.007547 -0.006369 -0.001765 0.000031 20 H 0.396388 -0.029322 -0.001300 0.014202 -0.015656 -0.001309 21 H 0.374061 -0.010581 -0.014181 0.013257 -0.035265 -0.012339 7 8 9 10 11 12 1 C -0.081794 -0.008277 0.018729 -0.015301 0.000953 0.049332 2 Si 0.018636 0.014383 0.003702 -0.006490 -0.034188 0.290833 3 C -0.009857 -0.070062 -0.018907 0.400748 0.383632 0.017250 4 C -0.049564 0.453419 0.396378 -0.056230 -0.018252 -0.008242 5 C 0.463944 -0.054596 -0.042560 0.020203 0.013607 -0.025396 6 H -0.040303 -0.008755 -0.000704 -0.000146 -0.000185 -0.000069 7 H 0.588100 0.007976 -0.007824 0.000819 -0.000245 -0.000652 8 H 0.007976 0.604695 -0.040326 0.007614 -0.010812 -0.000154 9 H -0.007824 -0.040326 0.604963 -0.011524 -0.000672 -0.000046 10 H 0.000819 0.007614 -0.011524 0.563024 -0.030103 -0.001533 11 H -0.000245 -0.010812 -0.000672 -0.030103 0.575183 0.000672 12 F -0.000652 -0.000154 -0.000046 -0.001533 0.000672 9.252371 13 C 0.000838 -0.001152 -0.001455 -0.001280 0.001465 -0.023359 14 C -0.000693 -0.000123 0.000348 -0.001724 0.002835 -0.020254 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003311 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000501 18 H 0.000003 0.000058 -0.000001 0.000030 0.001410 -0.003742 19 H 0.000000 0.000172 0.000022 0.000037 0.000436 0.002356 20 H -0.008513 -0.000141 -0.000179 0.000020 0.000007 -0.002592 21 H 0.007508 0.001012 -0.000134 -0.000135 -0.000175 0.000626 13 14 15 16 17 18 1 C -0.030159 0.043069 -0.001500 0.000512 -0.005013 -0.000562 2 Si 0.267167 -0.113090 -0.002834 0.007059 0.000226 -0.031581 3 C -0.077754 -0.003793 -0.000631 0.000733 -0.001988 -0.010993 4 C 0.071272 0.004134 -0.000459 0.000308 -0.000493 0.001034 5 C -0.017261 -0.016763 -0.000462 -0.000079 0.001965 0.001566 6 H -0.001000 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000838 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001152 -0.000123 0.000003 -0.000001 0.000010 0.000058 9 H -0.001455 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001280 -0.001724 0.000006 0.000004 0.000001 0.000030 11 H 0.001465 0.002835 0.000005 -0.000015 0.000015 0.001410 12 F -0.023359 -0.020254 0.003311 -0.000234 -0.000501 -0.003742 13 C 5.539252 0.072688 -0.069375 -0.028743 -0.045790 0.413763 14 C 0.072688 5.340404 0.445020 0.396226 0.415526 -0.027095 15 H -0.069375 0.445020 0.547887 -0.031140 -0.031731 -0.005181 16 H -0.028743 0.396226 -0.031140 0.586913 -0.032757 -0.007460 17 H -0.045790 0.415526 -0.031731 -0.032757 0.576991 0.007501 18 H 0.413763 -0.027095 -0.005181 -0.007460 0.007501 0.572242 19 H 0.377479 -0.039306 0.007416 -0.007839 -0.005787 -0.035201 20 H -0.004209 0.001978 0.000074 0.000009 -0.000204 -0.000101 21 H 0.009843 -0.002896 0.000086 -0.000100 0.000588 -0.000046 19 20 21 1 C -0.000822 0.396388 0.374061 2 Si 0.001461 -0.029322 -0.010581 3 C 0.007547 -0.001300 -0.014181 4 C -0.006369 0.014202 0.013257 5 C -0.001765 -0.015656 -0.035265 6 H 0.000031 -0.001309 -0.012339 7 H 0.000000 -0.008513 0.007508 8 H 0.000172 -0.000141 0.001012 9 H 0.000022 -0.000179 -0.000134 10 H 0.000037 0.000020 -0.000135 11 H 0.000436 0.000007 -0.000175 12 F 0.002356 -0.002592 0.000626 13 C 0.377479 -0.004209 0.009843 14 C -0.039306 0.001978 -0.002896 15 H 0.007416 0.000074 0.000086 16 H -0.007839 0.000009 -0.000100 17 H -0.005787 -0.000204 0.000588 18 H -0.035201 -0.000101 -0.000046 19 H 0.579468 0.000099 -0.000075 20 H 0.000099 0.561183 -0.031850 21 H -0.000075 -0.031850 0.578015 Mulliken charges: 1 1 C -0.718088 2 Si 1.662173 3 C -0.680549 4 C -0.183791 5 C -0.131228 6 H 0.100072 7 H 0.111612 8 H 0.105056 9 H 0.100189 10 H 0.131960 11 H 0.114429 12 F -0.529978 13 C -0.452232 14 C -0.496340 15 H 0.139498 16 H 0.116606 17 H 0.121427 18 H 0.124347 19 H 0.120639 20 H 0.121417 21 H 0.122780 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473890 2 Si 1.662173 3 C -0.434161 4 C 0.021454 5 C 0.080455 12 F -0.529978 13 C -0.207246 14 C -0.118808 APT charges: 1 1 C -0.293839 2 Si 1.581024 3 C -0.290945 4 C 0.115289 5 C 0.120404 6 H -0.059567 7 H -0.039936 8 H -0.044891 9 H -0.054533 10 H -0.019800 11 H -0.002983 12 F -0.695610 13 C -0.277494 14 C 0.091306 15 H -0.007527 16 H -0.046711 17 H -0.015106 18 H -0.026106 19 H -0.013523 20 H -0.008907 21 H -0.010546 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313292 2 Si 1.581024 3 C -0.313728 4 C 0.015864 5 C 0.020901 12 F -0.695610 13 C -0.317123 14 C 0.021963 Electronic spatial extent (au): = 1312.7666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3805 Y= 0.5010 Z= -1.7701 Tot= 1.8785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2648 YY= -57.9176 ZZ= -60.6602 XY= 0.3427 XZ= -1.9485 YZ= 1.3253 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3494 YY= 0.6966 ZZ= -2.0460 XY= 0.3427 XZ= -1.9485 YZ= 1.3253 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1320 YYY= -6.4626 ZZZ= 4.9548 XYY= 2.1296 XXY= -3.2673 XXZ= 4.4344 XZZ= -1.2263 YZZ= 2.0572 YYZ= 3.0867 XYZ= 2.4038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3029 YYYY= -363.4417 ZZZZ= -288.9845 XXXY= -7.3931 XXXZ= 3.9204 YYYX= -6.3061 YYYZ= -8.9281 ZZZX= 2.1785 ZZZY= -3.0878 XXYY= -256.2039 XXZZ= -242.1011 YYZZ= -107.1942 XXYZ= -5.0536 YYXZ= 1.6752 ZZXY= 1.3722 N-N= 4.849205463477D+02 E-N=-2.446190237812D+03 KE= 6.240389369314D+02 Exact polarizability: 108.066 0.775 88.518 -0.623 2.801 80.904 Approx polarizability: 132.836 -0.450 124.788 -0.194 0.452 122.112 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102506 -0.000056162 0.000300861 2 14 -0.000550534 0.000250247 0.000379342 3 6 -0.000006939 0.000044630 -0.000002330 4 6 0.000004699 -0.000088298 -0.000074456 5 6 0.000078524 -0.000074427 0.000029723 6 1 0.000030170 0.000002833 -0.000019870 7 1 -0.000028932 0.000001533 -0.000007198 8 1 -0.000010996 -0.000010052 -0.000009074 9 1 -0.000001054 -0.000002781 0.000008335 10 1 -0.000001539 0.000008236 0.000003049 11 1 0.000023633 -0.000001871 0.000010495 12 9 -0.000065372 0.000141400 -0.000457125 13 6 0.000304610 -0.000396209 0.000010614 14 6 0.000129460 0.000012131 0.000024835 15 1 0.000029277 0.000073969 0.000012540 16 1 0.000012997 0.000051759 -0.000000958 17 1 -0.000068955 -0.000023606 -0.000042669 18 1 0.000016395 -0.000025330 -0.000148557 19 1 -0.000010608 0.000104480 0.000044644 20 1 0.000010384 0.000071607 -0.000031661 21 1 0.000002272 -0.000084090 -0.000030540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550534 RMS 0.000138729 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8711785522 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000108 0.000022 -0.000019 Rot= 1.000000 0.000031 -0.000006 0.000008 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034853911 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51433150D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.16D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.53D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 5.11D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10948 -24.64781 -10.17197 -10.17102 -10.16600 Alpha occ. eigenvalues -- -10.16081 -10.15293 -10.15273 -5.27945 -3.64024 Alpha occ. eigenvalues -- -3.63676 -3.63603 -1.16462 -0.80763 -0.76056 Alpha occ. eigenvalues -- -0.71203 -0.65202 -0.62033 -0.57002 -0.51457 Alpha occ. eigenvalues -- -0.47200 -0.46741 -0.44931 -0.44090 -0.43045 Alpha occ. eigenvalues -- -0.41324 -0.40897 -0.39090 -0.37106 -0.36563 Alpha occ. eigenvalues -- -0.35570 -0.35479 -0.34008 -0.33067 -0.28827 Alpha occ. eigenvalues -- -0.28362 Alpha virt. eigenvalues -- -0.00750 0.00509 0.01397 0.01891 0.03325 Alpha virt. eigenvalues -- 0.03656 0.04071 0.05092 0.05549 0.05895 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08213 0.08565 0.08833 Alpha virt. eigenvalues -- 0.09909 0.10341 0.10761 0.11363 0.11565 Alpha virt. eigenvalues -- 0.11923 0.12468 0.12822 0.13475 0.14442 Alpha virt. eigenvalues -- 0.14666 0.15241 0.15684 0.16230 0.16390 Alpha virt. eigenvalues -- 0.17196 0.18163 0.20076 0.20545 0.20792 Alpha virt. eigenvalues -- 0.21152 0.22846 0.22943 0.24342 0.24923 Alpha virt. eigenvalues -- 0.25702 0.26261 0.26752 0.28076 0.29508 Alpha virt. eigenvalues -- 0.30329 0.30509 0.30927 0.32888 0.33461 Alpha virt. eigenvalues -- 0.33970 0.35511 0.36188 0.36944 0.37652 Alpha virt. eigenvalues -- 0.39797 0.41176 0.42062 0.42225 0.43510 Alpha virt. eigenvalues -- 0.44423 0.46192 0.46698 0.47212 0.48907 Alpha virt. eigenvalues -- 0.51214 0.51347 0.52129 0.54721 0.55179 Alpha virt. eigenvalues -- 0.55717 0.57284 0.58163 0.60248 0.60982 Alpha virt. eigenvalues -- 0.62154 0.62990 0.63674 0.63853 0.65074 Alpha virt. eigenvalues -- 0.66341 0.67069 0.67317 0.70551 0.70846 Alpha virt. eigenvalues -- 0.71895 0.72281 0.73395 0.74229 0.75111 Alpha virt. eigenvalues -- 0.75435 0.76408 0.77430 0.80248 0.80919 Alpha virt. eigenvalues -- 0.83205 0.85837 0.86570 0.88258 0.89258 Alpha virt. eigenvalues -- 0.92221 0.94050 0.95496 0.97463 0.98406 Alpha virt. eigenvalues -- 1.03971 1.05347 1.06647 1.08558 1.09045 Alpha virt. eigenvalues -- 1.13122 1.14705 1.15538 1.18237 1.18950 Alpha virt. eigenvalues -- 1.23321 1.23888 1.25464 1.27066 1.28441 Alpha virt. eigenvalues -- 1.29347 1.31077 1.32927 1.35459 1.36859 Alpha virt. eigenvalues -- 1.38115 1.38559 1.39953 1.43542 1.44080 Alpha virt. eigenvalues -- 1.46131 1.47650 1.48671 1.51020 1.52492 Alpha virt. eigenvalues -- 1.57122 1.65107 1.68284 1.69505 1.72928 Alpha virt. eigenvalues -- 1.73761 1.77923 1.80029 1.80517 1.82405 Alpha virt. eigenvalues -- 1.84287 1.86652 1.87278 1.88374 1.89913 Alpha virt. eigenvalues -- 1.91669 1.93545 1.98066 1.99864 2.02104 Alpha virt. eigenvalues -- 2.02905 2.07590 2.09202 2.12011 2.14093 Alpha virt. eigenvalues -- 2.16154 2.18089 2.19659 2.21538 2.22874 Alpha virt. eigenvalues -- 2.23693 2.25766 2.27114 2.28579 2.30697 Alpha virt. eigenvalues -- 2.32563 2.33644 2.34985 2.37569 2.38597 Alpha virt. eigenvalues -- 2.39609 2.42689 2.43666 2.46492 2.47277 Alpha virt. eigenvalues -- 2.51761 2.56424 2.57175 2.60864 2.64455 Alpha virt. eigenvalues -- 2.70410 2.73792 2.75539 2.76760 2.78103 Alpha virt. eigenvalues -- 2.80002 2.80935 2.81524 2.83489 2.84823 Alpha virt. eigenvalues -- 2.87075 2.90085 2.91229 2.98193 3.03567 Alpha virt. eigenvalues -- 3.12037 3.20599 3.21801 3.23718 3.26772 Alpha virt. eigenvalues -- 3.27650 3.28654 3.29457 3.32823 3.35957 Alpha virt. eigenvalues -- 3.40601 3.41874 3.44009 3.44718 3.47420 Alpha virt. eigenvalues -- 3.49538 3.51041 3.52590 3.54718 3.55416 Alpha virt. eigenvalues -- 3.55900 3.58739 3.60678 3.60841 3.63594 Alpha virt. eigenvalues -- 3.65343 3.65843 3.69932 3.72960 3.73965 Alpha virt. eigenvalues -- 3.80006 3.81709 3.85863 3.90903 3.93737 Alpha virt. eigenvalues -- 4.18902 4.19721 4.21150 4.23237 4.23784 Alpha virt. eigenvalues -- 4.27768 4.31054 4.39659 4.41659 4.42133 Alpha virt. eigenvalues -- 4.46360 5.97192 6.40396 6.43810 6.49445 Alpha virt. eigenvalues -- 9.10152 9.10295 9.23251 9.27057 9.46422 Alpha virt. eigenvalues -- 11.54681 11.66523 11.73987 23.85169 23.89550 Alpha virt. eigenvalues -- 23.96518 23.99420 24.01463 24.04337 66.89328 Alpha virt. eigenvalues -- 141.47403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759791 0.239601 0.013894 -0.053164 0.042357 -0.024202 2 Si 0.239601 11.529520 0.297421 -0.063160 -0.043253 0.001708 3 C 0.013894 0.297421 5.729567 0.092020 -0.065935 0.012184 4 C -0.053164 -0.063160 0.092020 5.301508 0.124989 -0.032650 5 C 0.042357 -0.043253 -0.065935 0.124989 5.383037 0.399148 6 H -0.024202 0.001708 0.012184 -0.032650 0.399148 0.608761 7 H -0.081678 0.018564 -0.009843 -0.049446 0.463835 -0.040324 8 H -0.008291 0.014264 -0.070194 0.453548 -0.054466 -0.008808 9 H 0.018823 0.003640 -0.018765 0.396372 -0.042729 -0.000706 10 H -0.015329 -0.006539 0.400794 -0.056382 0.020274 -0.000148 11 H 0.001012 -0.034000 0.384119 -0.018442 0.013478 -0.000185 12 F 0.048946 0.290769 0.017220 -0.008168 -0.025261 -0.000070 13 C -0.030051 0.268171 -0.077895 0.071260 -0.017207 -0.000995 14 C 0.042930 -0.112831 -0.003605 0.004096 -0.016798 -0.000150 15 H -0.001443 -0.002857 -0.000615 -0.000457 -0.000467 0.000001 16 H 0.000500 0.007069 0.000723 0.000310 -0.000076 -0.000000 17 H -0.005007 0.000081 -0.001993 -0.000495 0.001959 0.000007 18 H -0.000482 -0.031433 -0.010874 0.001017 0.001518 0.000008 19 H -0.000932 0.001317 0.007470 -0.006324 -0.001750 0.000031 20 H 0.396641 -0.029237 -0.001266 0.014129 -0.015779 -0.001318 21 H 0.374073 -0.010546 -0.014305 0.013365 -0.035527 -0.012410 7 8 9 10 11 12 1 C -0.081678 -0.008291 0.018823 -0.015329 0.001012 0.048946 2 Si 0.018564 0.014264 0.003640 -0.006539 -0.034000 0.290769 3 C -0.009843 -0.070194 -0.018765 0.400794 0.384119 0.017220 4 C -0.049446 0.453548 0.396372 -0.056382 -0.018442 -0.008168 5 C 0.463835 -0.054466 -0.042729 0.020274 0.013478 -0.025261 6 H -0.040324 -0.008808 -0.000706 -0.000148 -0.000185 -0.000070 7 H 0.587920 0.007957 -0.007833 0.000819 -0.000244 -0.000646 8 H 0.007957 0.604599 -0.040347 0.007627 -0.010738 -0.000153 9 H -0.007833 -0.040347 0.605011 -0.011547 -0.000682 -0.000045 10 H 0.000819 0.007627 -0.011547 0.563039 -0.030128 -0.001524 11 H -0.000244 -0.010738 -0.000682 -0.030128 0.574949 0.000669 12 F -0.000646 -0.000153 -0.000045 -0.001524 0.000669 9.252840 13 C 0.000843 -0.001115 -0.001459 -0.001280 0.001458 -0.023355 14 C -0.000692 -0.000121 0.000349 -0.001720 0.002779 -0.020273 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000029 0.001398 -0.003723 19 H 0.000000 0.000171 0.000022 0.000038 0.000431 0.002366 20 H -0.008409 -0.000139 -0.000177 0.000020 0.000007 -0.002582 21 H 0.007515 0.001010 -0.000135 -0.000136 -0.000176 0.000635 13 14 15 16 17 18 1 C -0.030051 0.042930 -0.001443 0.000500 -0.005007 -0.000482 2 Si 0.268171 -0.112831 -0.002857 0.007069 0.000081 -0.031433 3 C -0.077895 -0.003605 -0.000615 0.000723 -0.001993 -0.010874 4 C 0.071260 0.004096 -0.000457 0.000310 -0.000495 0.001017 5 C -0.017207 -0.016798 -0.000467 -0.000076 0.001959 0.001518 6 H -0.000995 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000843 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001115 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001459 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001280 -0.001720 0.000006 0.000004 0.000001 0.000029 11 H 0.001458 0.002779 0.000005 -0.000015 0.000015 0.001398 12 F -0.023355 -0.020273 0.003297 -0.000234 -0.000509 -0.003723 13 C 5.538767 0.072216 -0.069385 -0.028647 -0.045868 0.413220 14 C 0.072216 5.340101 0.445025 0.396137 0.415735 -0.026582 15 H -0.069385 0.445025 0.547922 -0.031156 -0.031757 -0.005080 16 H -0.028647 0.396137 -0.031156 0.586924 -0.032750 -0.007442 17 H -0.045868 0.415735 -0.031757 -0.032750 0.577125 0.007488 18 H 0.413220 -0.026582 -0.005080 -0.007442 0.007488 0.572129 19 H 0.377928 -0.039637 0.007426 -0.007831 -0.005905 -0.035188 20 H -0.004185 0.001989 0.000072 0.000009 -0.000204 -0.000100 21 H 0.009835 -0.002922 0.000086 -0.000100 0.000592 -0.000046 19 20 21 1 C -0.000932 0.396641 0.374073 2 Si 0.001317 -0.029237 -0.010546 3 C 0.007470 -0.001266 -0.014305 4 C -0.006324 0.014129 0.013365 5 C -0.001750 -0.015779 -0.035527 6 H 0.000031 -0.001318 -0.012410 7 H 0.000000 -0.008409 0.007515 8 H 0.000171 -0.000139 0.001010 9 H 0.000022 -0.000177 -0.000135 10 H 0.000038 0.000020 -0.000136 11 H 0.000431 0.000007 -0.000176 12 F 0.002366 -0.002582 0.000635 13 C 0.377928 -0.004185 0.009835 14 C -0.039637 0.001989 -0.002922 15 H 0.007426 0.000072 0.000086 16 H -0.007831 0.000009 -0.000100 17 H -0.005905 -0.000204 0.000592 18 H -0.035188 -0.000100 -0.000046 19 H 0.579536 0.000101 -0.000064 20 H 0.000101 0.560959 -0.031830 21 H -0.000064 -0.031830 0.578024 Mulliken charges: 1 1 C -0.717987 2 Si 1.661731 3 C -0.680123 4 C -0.183927 5 C -0.131348 6 H 0.100120 7 H 0.111652 8 H 0.105126 9 H 0.100211 10 H 0.132081 11 H 0.114290 12 F -0.530197 13 C -0.452258 14 C -0.496028 15 H 0.139371 16 H 0.116578 17 H 0.121468 18 H 0.124084 19 H 0.120796 20 H 0.121299 21 H 0.123062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473626 2 Si 1.661731 3 C -0.433751 4 C 0.021410 5 C 0.080423 12 F -0.530197 13 C -0.207379 14 C -0.118612 APT charges: 1 1 C -0.293815 2 Si 1.580932 3 C -0.290432 4 C 0.115148 5 C 0.120466 6 H -0.059669 7 H -0.039929 8 H -0.044903 9 H -0.054579 10 H -0.020058 11 H -0.002894 12 F -0.695756 13 C -0.277360 14 C 0.091180 15 H -0.007598 16 H -0.046771 17 H -0.015126 18 H -0.025893 19 H -0.013727 20 H -0.008566 21 H -0.010651 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313031 2 Si 1.580932 3 C -0.313385 4 C 0.015666 5 C 0.020868 12 F -0.695756 13 C -0.316980 14 C 0.021686 Electronic spatial extent (au): = 1312.9626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3855 Y= 0.5076 Z= -1.7697 Tot= 1.8810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2735 YY= -57.9113 ZZ= -60.6618 XY= 0.3435 XZ= -1.9483 YZ= 1.3295 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3421 YY= 0.7042 ZZ= -2.0462 XY= 0.3435 XZ= -1.9483 YZ= 1.3295 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1314 YYY= -6.4599 ZZZ= 4.9855 XYY= 2.1281 XXY= -3.2686 XXZ= 4.4399 XZZ= -1.2314 YZZ= 2.0612 YYZ= 3.0875 XYZ= 2.4012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4477 YYYY= -363.5860 ZZZZ= -289.0565 XXXY= -7.4283 XXXZ= 3.9064 YYYX= -6.3937 YYYZ= -8.8870 ZZZX= 2.2037 ZZZY= -3.1793 XXYY= -256.2936 XXZZ= -242.0905 YYZZ= -107.1754 XXYZ= -5.0561 YYXZ= 1.6699 ZZXY= 1.3591 N-N= 4.848711785522D+02 E-N=-2.446087573298D+03 KE= 6.240359107117D+02 Exact polarizability: 108.099 0.784 88.537 -0.623 2.810 80.911 Approx polarizability: 132.884 -0.438 124.822 -0.191 0.468 122.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042077 -0.000340086 -0.000234157 2 14 -0.000545706 -0.000243527 0.000211734 3 6 0.000216269 0.000505526 0.000492352 4 6 -0.000029013 0.000077030 -0.000009407 5 6 -0.000036969 -0.000039588 -0.000098911 6 1 -0.000010328 0.000008309 0.000044529 7 1 0.000033179 -0.000037687 -0.000006944 8 1 0.000006765 -0.000014467 -0.000006480 9 1 0.000011027 -0.000024195 -0.000004504 10 1 0.000005490 -0.000047692 -0.000039227 11 1 0.000120914 0.000125052 0.000003654 12 9 -0.000086479 0.000044374 -0.000242590 13 6 0.000052408 -0.000003039 -0.000169194 14 6 0.000099913 0.000066685 0.000002732 15 1 -0.000002611 -0.000009809 0.000000283 16 1 0.000015334 0.000006799 0.000009234 17 1 0.000016703 0.000008403 0.000011826 18 1 0.000025481 0.000006536 0.000009278 19 1 0.000029902 -0.000019390 -0.000025260 20 1 0.000009531 -0.000093910 0.000023951 21 1 0.000026110 0.000024674 0.000027098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545706 RMS 0.000144071 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0061014032 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000108 -0.000022 0.000019 Rot= 1.000000 -0.000031 0.000006 -0.000008 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034853930 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51897379D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.21D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.60D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.96D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10912 -24.64793 -10.17197 -10.17097 -10.16596 Alpha occ. eigenvalues -- -10.16082 -10.15267 -10.15248 -5.27917 -3.63996 Alpha occ. eigenvalues -- -3.63648 -3.63575 -1.16493 -0.80785 -0.76031 Alpha occ. eigenvalues -- -0.71203 -0.65218 -0.62020 -0.57011 -0.51463 Alpha occ. eigenvalues -- -0.47213 -0.46762 -0.44917 -0.44090 -0.43059 Alpha occ. eigenvalues -- -0.41335 -0.40911 -0.39083 -0.37095 -0.36567 Alpha occ. eigenvalues -- -0.35557 -0.35465 -0.34009 -0.33071 -0.28829 Alpha occ. eigenvalues -- -0.28382 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01396 0.01889 0.03326 Alpha virt. eigenvalues -- 0.03658 0.04073 0.05096 0.05546 0.05894 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08217 0.08562 0.08833 Alpha virt. eigenvalues -- 0.09914 0.10352 0.10762 0.11362 0.11574 Alpha virt. eigenvalues -- 0.11923 0.12469 0.12824 0.13470 0.14434 Alpha virt. eigenvalues -- 0.14678 0.15239 0.15688 0.16233 0.16399 Alpha virt. eigenvalues -- 0.17199 0.18173 0.20085 0.20550 0.20818 Alpha virt. eigenvalues -- 0.21169 0.22864 0.22941 0.24360 0.24938 Alpha virt. eigenvalues -- 0.25715 0.26263 0.26767 0.28086 0.29541 Alpha virt. eigenvalues -- 0.30314 0.30518 0.30929 0.32910 0.33446 Alpha virt. eigenvalues -- 0.33967 0.35542 0.36194 0.36940 0.37664 Alpha virt. eigenvalues -- 0.39796 0.41178 0.42060 0.42244 0.43492 Alpha virt. eigenvalues -- 0.44427 0.46185 0.46721 0.47219 0.48899 Alpha virt. eigenvalues -- 0.51190 0.51344 0.52135 0.54720 0.55199 Alpha virt. eigenvalues -- 0.55734 0.57307 0.58139 0.60231 0.61000 Alpha virt. eigenvalues -- 0.62151 0.63004 0.63691 0.63868 0.65072 Alpha virt. eigenvalues -- 0.66346 0.67083 0.67323 0.70549 0.70848 Alpha virt. eigenvalues -- 0.71905 0.72313 0.73435 0.74256 0.75123 Alpha virt. eigenvalues -- 0.75452 0.76406 0.77459 0.80279 0.80948 Alpha virt. eigenvalues -- 0.83238 0.85849 0.86604 0.88200 0.89288 Alpha virt. eigenvalues -- 0.92262 0.94093 0.95573 0.97468 0.98441 Alpha virt. eigenvalues -- 1.04047 1.05333 1.06688 1.08570 1.09035 Alpha virt. eigenvalues -- 1.13126 1.14732 1.15517 1.18219 1.18949 Alpha virt. eigenvalues -- 1.23316 1.23895 1.25430 1.27057 1.28441 Alpha virt. eigenvalues -- 1.29389 1.31077 1.32967 1.35492 1.36892 Alpha virt. eigenvalues -- 1.38163 1.38591 1.39961 1.43571 1.44086 Alpha virt. eigenvalues -- 1.46135 1.47717 1.48684 1.51050 1.52525 Alpha virt. eigenvalues -- 1.57127 1.65113 1.68301 1.69461 1.72998 Alpha virt. eigenvalues -- 1.73804 1.77982 1.80020 1.80561 1.82451 Alpha virt. eigenvalues -- 1.84294 1.86730 1.87271 1.88369 1.89841 Alpha virt. eigenvalues -- 1.91694 1.93581 1.97981 1.99904 2.02030 Alpha virt. eigenvalues -- 2.02912 2.07617 2.09213 2.11994 2.14071 Alpha virt. eigenvalues -- 2.16143 2.18118 2.19709 2.21558 2.22831 Alpha virt. eigenvalues -- 2.23694 2.25737 2.27181 2.28577 2.30688 Alpha virt. eigenvalues -- 2.32597 2.33644 2.35032 2.37591 2.38671 Alpha virt. eigenvalues -- 2.39597 2.42701 2.43733 2.46523 2.47320 Alpha virt. eigenvalues -- 2.51860 2.56402 2.57214 2.60934 2.64482 Alpha virt. eigenvalues -- 2.70418 2.73798 2.75551 2.76793 2.78112 Alpha virt. eigenvalues -- 2.80022 2.80958 2.81561 2.83474 2.84841 Alpha virt. eigenvalues -- 2.87150 2.90155 2.91192 2.98258 3.03634 Alpha virt. eigenvalues -- 3.12023 3.20691 3.21814 3.23696 3.26787 Alpha virt. eigenvalues -- 3.27622 3.28687 3.29458 3.33005 3.35986 Alpha virt. eigenvalues -- 3.40584 3.41894 3.44030 3.44741 3.47400 Alpha virt. eigenvalues -- 3.49594 3.51117 3.52613 3.54722 3.55544 Alpha virt. eigenvalues -- 3.55931 3.58813 3.60681 3.60865 3.63613 Alpha virt. eigenvalues -- 3.65353 3.65882 3.69908 3.72935 3.73948 Alpha virt. eigenvalues -- 3.80166 3.81757 3.85870 3.90951 3.93754 Alpha virt. eigenvalues -- 4.18902 4.19703 4.21139 4.23239 4.23809 Alpha virt. eigenvalues -- 4.27842 4.31133 4.39680 4.41613 4.42287 Alpha virt. eigenvalues -- 4.46361 5.97263 6.40386 6.43803 6.49425 Alpha virt. eigenvalues -- 9.10151 9.10297 9.23289 9.27080 9.46510 Alpha virt. eigenvalues -- 11.54745 11.66597 11.74094 23.85196 23.89516 Alpha virt. eigenvalues -- 23.96533 23.99537 24.01482 24.04313 66.89361 Alpha virt. eigenvalues -- 141.47518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762463 0.237869 0.014413 -0.054255 0.042142 -0.024192 2 Si 0.237869 11.529046 0.298021 -0.063381 -0.042392 0.001769 3 C 0.014413 0.298021 5.729647 0.093598 -0.068026 0.012133 4 C -0.054255 -0.063381 0.093598 5.300655 0.125705 -0.032580 5 C 0.042142 -0.042392 -0.068026 0.125705 5.383268 0.399151 6 H -0.024192 0.001769 0.012133 -0.032580 0.399151 0.608519 7 H -0.081827 0.018681 -0.009790 -0.049627 0.463902 -0.040293 8 H -0.008182 0.014356 -0.069857 0.453250 -0.054629 -0.008730 9 H 0.018727 0.003695 -0.018998 0.396456 -0.042513 -0.000691 10 H -0.015157 -0.006643 0.400823 -0.056186 0.020144 -0.000146 11 H 0.000899 -0.034429 0.383264 -0.018056 0.013724 -0.000187 12 F 0.049541 0.290169 0.017383 -0.008208 -0.025479 -0.000069 13 C -0.030059 0.267809 -0.076909 0.070782 -0.017046 -0.001000 14 C 0.043133 -0.112662 -0.003856 0.004154 -0.016753 -0.000153 15 H -0.001449 -0.002846 -0.000627 -0.000458 -0.000468 0.000001 16 H 0.000498 0.007060 0.000735 0.000304 -0.000077 -0.000000 17 H -0.005036 0.000146 -0.002010 -0.000484 0.001966 0.000007 18 H -0.000512 -0.031426 -0.010967 0.001050 0.001537 0.000008 19 H -0.000864 0.001362 0.007523 -0.006341 -0.001787 0.000031 20 H 0.396274 -0.029357 -0.001300 0.014174 -0.015547 -0.001319 21 H 0.373926 -0.010450 -0.014281 0.013389 -0.035370 -0.012326 7 8 9 10 11 12 1 C -0.081827 -0.008182 0.018727 -0.015157 0.000899 0.049541 2 Si 0.018681 0.014356 0.003695 -0.006643 -0.034429 0.290169 3 C -0.009790 -0.069857 -0.018998 0.400823 0.383264 0.017383 4 C -0.049627 0.453250 0.396456 -0.056186 -0.018056 -0.008208 5 C 0.463902 -0.054629 -0.042513 0.020144 0.013724 -0.025479 6 H -0.040293 -0.008730 -0.000691 -0.000146 -0.000187 -0.000069 7 H 0.588110 0.007975 -0.007834 0.000809 -0.000247 -0.000657 8 H 0.007975 0.604645 -0.040316 0.007600 -0.010874 -0.000156 9 H -0.007834 -0.040316 0.604887 -0.011533 -0.000656 -0.000046 10 H 0.000809 0.007600 -0.011533 0.563047 -0.030048 -0.001569 11 H -0.000247 -0.010874 -0.000656 -0.030048 0.575292 0.000669 12 F -0.000657 -0.000156 -0.000046 -0.001569 0.000669 9.253565 13 C 0.000836 -0.001141 -0.001447 -0.001239 0.001477 -0.023649 14 C -0.000692 -0.000122 0.000347 -0.001709 0.002868 -0.020100 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000029 0.001420 -0.003722 19 H 0.000001 0.000171 0.000022 0.000037 0.000435 0.002367 20 H -0.008492 -0.000140 -0.000179 0.000021 0.000006 -0.002618 21 H 0.007510 0.001014 -0.000133 -0.000137 -0.000177 0.000625 13 14 15 16 17 18 1 C -0.030059 0.043133 -0.001449 0.000498 -0.005036 -0.000512 2 Si 0.267809 -0.112662 -0.002846 0.007060 0.000146 -0.031426 3 C -0.076909 -0.003856 -0.000627 0.000735 -0.002010 -0.010967 4 C 0.070782 0.004154 -0.000458 0.000304 -0.000484 0.001050 5 C -0.017046 -0.016753 -0.000468 -0.000077 0.001966 0.001537 6 H -0.001000 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001141 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001447 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001239 -0.001709 0.000006 0.000004 0.000001 0.000029 11 H 0.001477 0.002868 0.000005 -0.000016 0.000015 0.001420 12 F -0.023649 -0.020100 0.003298 -0.000234 -0.000507 -0.003722 13 C 5.537039 0.073367 -0.069268 -0.028898 -0.045712 0.413593 14 C 0.073367 5.338743 0.444897 0.396420 0.415542 -0.026954 15 H -0.069268 0.444897 0.548024 -0.031154 -0.031765 -0.005110 16 H -0.028898 0.396420 -0.031154 0.586880 -0.032753 -0.007434 17 H -0.045712 0.415542 -0.031765 -0.032753 0.577156 0.007489 18 H 0.413593 -0.026954 -0.005110 -0.007434 0.007489 0.572367 19 H 0.377870 -0.039627 0.007422 -0.007818 -0.005862 -0.035239 20 H -0.004161 0.001953 0.000073 0.000009 -0.000202 -0.000101 21 H 0.009809 -0.002908 0.000086 -0.000100 0.000595 -0.000046 19 20 21 1 C -0.000864 0.396274 0.373926 2 Si 0.001362 -0.029357 -0.010450 3 C 0.007523 -0.001300 -0.014281 4 C -0.006341 0.014174 0.013389 5 C -0.001787 -0.015547 -0.035370 6 H 0.000031 -0.001319 -0.012326 7 H 0.000001 -0.008492 0.007510 8 H 0.000171 -0.000140 0.001014 9 H 0.000022 -0.000179 -0.000133 10 H 0.000037 0.000021 -0.000137 11 H 0.000435 0.000006 -0.000177 12 F 0.002367 -0.002618 0.000625 13 C 0.377870 -0.004161 0.009809 14 C -0.039627 0.001953 -0.002908 15 H 0.007422 0.000073 0.000086 16 H -0.007818 0.000009 -0.000100 17 H -0.005862 -0.000202 0.000595 18 H -0.035239 -0.000101 -0.000046 19 H 0.579716 0.000100 -0.000069 20 H 0.000100 0.561154 -0.031799 21 H -0.000069 -0.031799 0.577940 Mulliken charges: 1 1 C -0.718351 2 Si 1.663604 3 C -0.680919 4 C -0.183940 5 C -0.131450 6 H 0.100067 7 H 0.111624 8 H 0.105066 9 H 0.100213 10 H 0.131845 11 H 0.114614 12 F -0.530603 13 C -0.452052 14 C -0.495887 15 H 0.139327 16 H 0.116576 17 H 0.121398 18 H 0.123959 19 H 0.120553 20 H 0.121454 21 H 0.122902 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473995 2 Si 1.663604 3 C -0.434460 4 C 0.021339 5 C 0.080241 12 F -0.530603 13 C -0.207540 14 C -0.118586 APT charges: 1 1 C -0.294532 2 Si 1.581392 3 C -0.291944 4 C 0.115381 5 C 0.120460 6 H -0.059555 7 H -0.039924 8 H -0.044802 9 H -0.054385 10 H -0.019493 11 H -0.002938 12 F -0.695544 13 C -0.276267 14 C 0.091096 15 H -0.007676 16 H -0.046733 17 H -0.015215 18 H -0.026242 19 H -0.013947 20 H -0.008758 21 H -0.010374 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313664 2 Si 1.581392 3 C -0.314375 4 C 0.016194 5 C 0.020982 12 F -0.695544 13 C -0.316456 14 C 0.021471 Electronic spatial extent (au): = 1312.5436 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3900 Y= 0.5010 Z= -1.7640 Tot= 1.8748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2746 YY= -57.9139 ZZ= -60.6511 XY= 0.3464 XZ= -1.9432 YZ= 1.3194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3386 YY= 0.6993 ZZ= -2.0379 XY= 0.3464 XZ= -1.9432 YZ= 1.3194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0467 YYY= -6.4750 ZZZ= 5.0002 XYY= 2.1125 XXY= -3.2724 XXZ= 4.4447 XZZ= -1.2376 YZZ= 2.0544 YYZ= 3.1035 XYZ= 2.4094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4068 YYYY= -363.1928 ZZZZ= -288.8980 XXXY= -7.3670 XXXZ= 4.0251 YYYX= -6.3553 YYYZ= -8.9468 ZZZX= 2.3350 ZZZY= -3.1095 XXYY= -256.1878 XXZZ= -242.1039 YYZZ= -107.1363 XXYZ= -5.0582 YYXZ= 1.6712 ZZXY= 1.3572 N-N= 4.850061014032D+02 E-N=-2.446365559757D+03 KE= 6.240429508385D+02 Exact polarizability: 108.052 0.774 88.483 -0.643 2.802 80.889 Approx polarizability: 132.811 -0.454 124.732 -0.227 0.455 122.080 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042101 0.000342002 0.000234033 2 14 0.000549066 0.000244834 -0.000210176 3 6 -0.000220430 -0.000513617 -0.000495551 4 6 0.000029597 -0.000078141 0.000008935 5 6 0.000035137 0.000039872 0.000099886 6 1 0.000010636 -0.000010547 -0.000043503 7 1 -0.000033219 0.000036274 0.000005502 8 1 -0.000006462 0.000014825 0.000005730 9 1 -0.000010669 0.000023146 0.000003497 10 1 -0.000002879 0.000048587 0.000033293 11 1 -0.000121436 -0.000121389 -0.000000249 12 9 0.000086891 -0.000045261 0.000242769 13 6 -0.000052266 0.000003234 0.000168960 14 6 -0.000099738 -0.000064893 -0.000001405 15 1 0.000002255 0.000010504 0.000000304 16 1 -0.000014966 -0.000004834 -0.000008656 17 1 -0.000017141 -0.000007669 -0.000010497 18 1 -0.000025029 -0.000004702 -0.000009798 19 1 -0.000029375 0.000020814 0.000025410 20 1 -0.000010752 0.000092249 -0.000024089 21 1 -0.000027117 -0.000025287 -0.000024395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549066 RMS 0.000144977 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9072122060 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000045 0.000019 0.000009 Rot= 1.000000 -0.000010 -0.000003 0.000003 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034853251 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51661733D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.55D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.90D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10937 -24.64764 -10.17205 -10.17115 -10.16593 Alpha occ. eigenvalues -- -10.16079 -10.15289 -10.15263 -5.27936 -3.64015 Alpha occ. eigenvalues -- -3.63667 -3.63595 -1.16423 -0.80788 -0.76033 Alpha occ. eigenvalues -- -0.71216 -0.65221 -0.62021 -0.57021 -0.51438 Alpha occ. eigenvalues -- -0.47210 -0.46759 -0.44916 -0.44069 -0.43046 Alpha occ. eigenvalues -- -0.41309 -0.40878 -0.39084 -0.37103 -0.36573 Alpha occ. eigenvalues -- -0.35561 -0.35481 -0.34016 -0.33081 -0.28826 Alpha occ. eigenvalues -- -0.28390 Alpha virt. eigenvalues -- -0.00750 0.00508 0.01396 0.01889 0.03323 Alpha virt. eigenvalues -- 0.03650 0.04070 0.05093 0.05546 0.05896 Alpha virt. eigenvalues -- 0.06262 0.07217 0.08214 0.08561 0.08833 Alpha virt. eigenvalues -- 0.09909 0.10343 0.10765 0.11364 0.11569 Alpha virt. eigenvalues -- 0.11922 0.12469 0.12818 0.13471 0.14435 Alpha virt. eigenvalues -- 0.14667 0.15232 0.15687 0.16232 0.16390 Alpha virt. eigenvalues -- 0.17196 0.18163 0.20076 0.20552 0.20799 Alpha virt. eigenvalues -- 0.21156 0.22861 0.22944 0.24348 0.24921 Alpha virt. eigenvalues -- 0.25703 0.26254 0.26754 0.28082 0.29514 Alpha virt. eigenvalues -- 0.30328 0.30512 0.30925 0.32898 0.33450 Alpha virt. eigenvalues -- 0.33970 0.35520 0.36196 0.36937 0.37658 Alpha virt. eigenvalues -- 0.39792 0.41179 0.42058 0.42223 0.43494 Alpha virt. eigenvalues -- 0.44435 0.46185 0.46705 0.47210 0.48888 Alpha virt. eigenvalues -- 0.51199 0.51339 0.52121 0.54725 0.55184 Alpha virt. eigenvalues -- 0.55719 0.57299 0.58139 0.60232 0.60998 Alpha virt. eigenvalues -- 0.62142 0.62998 0.63672 0.63852 0.65078 Alpha virt. eigenvalues -- 0.66337 0.67080 0.67324 0.70548 0.70831 Alpha virt. eigenvalues -- 0.71898 0.72310 0.73413 0.74247 0.75115 Alpha virt. eigenvalues -- 0.75452 0.76406 0.77424 0.80246 0.80932 Alpha virt. eigenvalues -- 0.83229 0.85848 0.86578 0.88223 0.89266 Alpha virt. eigenvalues -- 0.92231 0.94069 0.95509 0.97453 0.98428 Alpha virt. eigenvalues -- 1.04003 1.05342 1.06664 1.08571 1.09034 Alpha virt. eigenvalues -- 1.13125 1.14716 1.15523 1.18218 1.18938 Alpha virt. eigenvalues -- 1.23323 1.23891 1.25433 1.27055 1.28429 Alpha virt. eigenvalues -- 1.29375 1.31069 1.32935 1.35497 1.36869 Alpha virt. eigenvalues -- 1.38123 1.38581 1.39958 1.43543 1.44085 Alpha virt. eigenvalues -- 1.46139 1.47696 1.48709 1.51023 1.52527 Alpha virt. eigenvalues -- 1.57097 1.65115 1.68301 1.69512 1.72956 Alpha virt. eigenvalues -- 1.73749 1.77946 1.80015 1.80599 1.82413 Alpha virt. eigenvalues -- 1.84265 1.86729 1.87281 1.88337 1.89862 Alpha virt. eigenvalues -- 1.91664 1.93571 1.98013 1.99896 2.02094 Alpha virt. eigenvalues -- 2.02932 2.07596 2.09223 2.11999 2.14080 Alpha virt. eigenvalues -- 2.16124 2.18071 2.19671 2.21556 2.22866 Alpha virt. eigenvalues -- 2.23689 2.25745 2.27118 2.28567 2.30703 Alpha virt. eigenvalues -- 2.32572 2.33651 2.34998 2.37587 2.38648 Alpha virt. eigenvalues -- 2.39596 2.42672 2.43674 2.46536 2.47276 Alpha virt. eigenvalues -- 2.51817 2.56423 2.57200 2.60912 2.64470 Alpha virt. eigenvalues -- 2.70421 2.73768 2.75546 2.76755 2.78107 Alpha virt. eigenvalues -- 2.79999 2.80938 2.81529 2.83468 2.84803 Alpha virt. eigenvalues -- 2.86981 2.90033 2.91194 2.98207 3.03616 Alpha virt. eigenvalues -- 3.11985 3.20644 3.21800 3.23707 3.26760 Alpha virt. eigenvalues -- 3.27621 3.28658 3.29439 3.32923 3.35962 Alpha virt. eigenvalues -- 3.40587 3.41843 3.44040 3.44737 3.47397 Alpha virt. eigenvalues -- 3.49565 3.51072 3.52600 3.54720 3.55484 Alpha virt. eigenvalues -- 3.55899 3.58787 3.60681 3.60843 3.63609 Alpha virt. eigenvalues -- 3.65347 3.65844 3.69924 3.72933 3.73920 Alpha virt. eigenvalues -- 3.80088 3.81733 3.85862 3.90907 3.93722 Alpha virt. eigenvalues -- 4.18881 4.19721 4.21132 4.23242 4.23798 Alpha virt. eigenvalues -- 4.27805 4.31068 4.39659 4.41628 4.42190 Alpha virt. eigenvalues -- 4.46319 5.97246 6.40405 6.43818 6.49449 Alpha virt. eigenvalues -- 9.10158 9.10308 9.23275 9.27056 9.46348 Alpha virt. eigenvalues -- 11.54728 11.66439 11.74003 23.85167 23.89526 Alpha virt. eigenvalues -- 23.96524 23.99483 24.01477 24.04326 66.89324 Alpha virt. eigenvalues -- 141.47442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762950 0.238314 0.013966 -0.053631 0.041488 -0.024244 2 Si 0.238314 11.529777 0.297450 -0.063485 -0.042288 0.001731 3 C 0.013966 0.297450 5.730817 0.092188 -0.066945 0.012153 4 C -0.053631 -0.063485 0.092188 5.301573 0.125234 -0.032647 5 C 0.041488 -0.042288 -0.066945 0.125234 5.383722 0.399247 6 H -0.024244 0.001731 0.012153 -0.032647 0.399247 0.608529 7 H -0.081537 0.018582 -0.009772 -0.049423 0.463666 -0.040278 8 H -0.008229 0.014273 -0.070141 0.453464 -0.054515 -0.008794 9 H 0.018713 0.003708 -0.018781 0.396339 -0.042601 -0.000689 10 H -0.015357 -0.006614 0.400797 -0.056482 0.020398 -0.000148 11 H 0.000974 -0.034124 0.383788 -0.018167 0.013511 -0.000185 12 F 0.049152 0.291168 0.017127 -0.008137 -0.025381 -0.000069 13 C -0.029979 0.268110 -0.077223 0.070941 -0.017092 -0.000999 14 C 0.043119 -0.112628 -0.003654 0.004158 -0.016771 -0.000149 15 H -0.001420 -0.002853 -0.000617 -0.000458 -0.000473 0.000001 16 H 0.000494 0.007072 0.000726 0.000306 -0.000076 -0.000000 17 H -0.005070 0.000085 -0.002004 -0.000487 0.001977 0.000007 18 H -0.000512 -0.031452 -0.010870 0.001050 0.001511 0.000008 19 H -0.000865 0.001331 0.007482 -0.006357 -0.001776 0.000031 20 H 0.396256 -0.029384 -0.001346 0.014151 -0.015458 -0.001310 21 H 0.374148 -0.010650 -0.014156 0.013440 -0.035489 -0.012373 7 8 9 10 11 12 1 C -0.081537 -0.008229 0.018713 -0.015357 0.000974 0.049152 2 Si 0.018582 0.014273 0.003708 -0.006614 -0.034124 0.291168 3 C -0.009772 -0.070141 -0.018781 0.400797 0.383788 0.017127 4 C -0.049423 0.453464 0.396339 -0.056482 -0.018167 -0.008137 5 C 0.463666 -0.054515 -0.042601 0.020398 0.013511 -0.025381 6 H -0.040278 -0.008794 -0.000689 -0.000148 -0.000185 -0.000069 7 H 0.587783 0.007956 -0.007793 0.000815 -0.000244 -0.000649 8 H 0.007956 0.604569 -0.040322 0.007622 -0.010749 -0.000152 9 H -0.007793 -0.040322 0.604847 -0.011524 -0.000683 -0.000045 10 H 0.000815 0.007622 -0.011524 0.562829 -0.030045 -0.001505 11 H -0.000244 -0.010749 -0.000683 -0.030045 0.574863 0.000666 12 F -0.000649 -0.000152 -0.000045 -0.001505 0.000666 9.251867 13 C 0.000842 -0.001121 -0.001450 -0.001274 0.001461 -0.023502 14 C -0.000690 -0.000118 0.000346 -0.001715 0.002794 -0.020207 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003289 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000029 0.001403 -0.003712 19 H 0.000000 0.000171 0.000022 0.000037 0.000433 0.002364 20 H -0.008484 -0.000141 -0.000178 0.000019 0.000007 -0.002581 21 H 0.007487 0.000998 -0.000133 -0.000137 -0.000176 0.000624 13 14 15 16 17 18 1 C -0.029979 0.043119 -0.001420 0.000494 -0.005070 -0.000512 2 Si 0.268110 -0.112628 -0.002853 0.007072 0.000085 -0.031452 3 C -0.077223 -0.003654 -0.000617 0.000726 -0.002004 -0.010870 4 C 0.070941 0.004158 -0.000458 0.000306 -0.000487 0.001050 5 C -0.017092 -0.016771 -0.000473 -0.000076 0.001977 0.001511 6 H -0.000999 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000842 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001121 -0.000118 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001274 -0.001715 0.000006 0.000004 0.000001 0.000029 11 H 0.001461 0.002794 0.000005 -0.000015 0.000015 0.001403 12 F -0.023502 -0.020207 0.003289 -0.000233 -0.000506 -0.003712 13 C 5.536941 0.073170 -0.069357 -0.028777 -0.045776 0.413368 14 C 0.073170 5.338607 0.445019 0.396289 0.415621 -0.026626 15 H -0.069357 0.445019 0.547911 -0.031150 -0.031778 -0.005072 16 H -0.028777 0.396289 -0.031150 0.586899 -0.032760 -0.007417 17 H -0.045776 0.415621 -0.031778 -0.032760 0.577346 0.007487 18 H 0.413368 -0.026626 -0.005072 -0.007417 0.007487 0.572228 19 H 0.377942 -0.039683 0.007424 -0.007819 -0.005918 -0.035230 20 H -0.004247 0.002000 0.000072 0.000009 -0.000203 -0.000101 21 H 0.009810 -0.002900 0.000086 -0.000100 0.000598 -0.000046 19 20 21 1 C -0.000865 0.396256 0.374148 2 Si 0.001331 -0.029384 -0.010650 3 C 0.007482 -0.001346 -0.014156 4 C -0.006357 0.014151 0.013440 5 C -0.001776 -0.015458 -0.035489 6 H 0.000031 -0.001310 -0.012373 7 H 0.000000 -0.008484 0.007487 8 H 0.000171 -0.000141 0.000998 9 H 0.000022 -0.000178 -0.000133 10 H 0.000037 0.000019 -0.000137 11 H 0.000433 0.000007 -0.000176 12 F 0.002364 -0.002581 0.000624 13 C 0.377942 -0.004247 0.009810 14 C -0.039683 0.002000 -0.002900 15 H 0.007424 0.000072 0.000086 16 H -0.007819 0.000009 -0.000100 17 H -0.005918 -0.000203 0.000598 18 H -0.035230 -0.000101 -0.000046 19 H 0.579749 0.000100 -0.000064 20 H 0.000100 0.560841 -0.031752 21 H -0.000064 -0.031752 0.577657 Mulliken charges: 1 1 C -0.718730 2 Si 1.661875 3 C -0.680981 4 C -0.183569 5 C -0.131890 6 H 0.100178 7 H 0.111728 8 H 0.105160 9 H 0.100224 10 H 0.132244 11 H 0.114468 12 F -0.529577 13 C -0.451786 14 C -0.495981 15 H 0.139356 16 H 0.116551 17 H 0.121351 18 H 0.123895 19 H 0.120626 20 H 0.121728 21 H 0.123129 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473873 2 Si 1.661875 3 C -0.434269 4 C 0.021816 5 C 0.080016 12 F -0.529577 13 C -0.207265 14 C -0.118723 APT charges: 1 1 C -0.294834 2 Si 1.580997 3 C -0.291402 4 C 0.115193 5 C 0.120501 6 H -0.059469 7 H -0.039794 8 H -0.044815 9 H -0.054468 10 H -0.019750 11 H -0.002694 12 F -0.695796 13 C -0.276326 14 C 0.091042 15 H -0.007636 16 H -0.046775 17 H -0.015269 18 H -0.026062 19 H -0.014033 20 H -0.008512 21 H -0.010098 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313444 2 Si 1.580997 3 C -0.313845 4 C 0.015909 5 C 0.021238 12 F -0.695796 13 C -0.316421 14 C 0.021362 Electronic spatial extent (au): = 1312.8171 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3983 Y= 0.5130 Z= -1.7706 Tot= 1.8860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2792 YY= -57.9080 ZZ= -60.6680 XY= 0.3462 XZ= -1.9495 YZ= 1.3314 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3392 YY= 0.7104 ZZ= -2.0496 XY= 0.3462 XZ= -1.9495 YZ= 1.3314 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0366 YYY= -6.4588 ZZZ= 4.9792 XYY= 2.1004 XXY= -3.2547 XXZ= 4.4376 XZZ= -1.2625 YZZ= 2.0753 YYZ= 3.0658 XYZ= 2.4084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4008 YYYY= -363.2791 ZZZZ= -289.1949 XXXY= -7.4278 XXXZ= 3.9708 YYYX= -6.3992 YYYZ= -8.8947 ZZZX= 2.2419 ZZZY= -3.0910 XXYY= -256.2312 XXZZ= -242.1132 YYZZ= -107.1562 XXYZ= -5.0300 YYXZ= 1.6898 ZZXY= 1.3678 N-N= 4.849072122060D+02 E-N=-2.446162596386D+03 KE= 6.240375254387D+02 Exact polarizability: 108.074 0.783 88.495 -0.627 2.799 80.915 Approx polarizability: 132.843 -0.439 124.759 -0.194 0.450 122.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082788 0.000343193 0.000384784 2 14 0.000875746 -0.000771137 0.000360895 3 6 -0.000143672 0.000004753 0.000273309 4 6 -0.000020944 0.000050827 -0.000088500 5 6 0.000050063 -0.000017017 -0.000156465 6 1 -0.000024832 -0.000009725 0.000026489 7 1 0.000005813 -0.000058195 -0.000028908 8 1 -0.000026910 -0.000045911 -0.000027658 9 1 -0.000003263 0.000011725 0.000040426 10 1 -0.000047415 -0.000064455 -0.000044276 11 1 0.000027122 0.000061908 -0.000018102 12 9 -0.000328020 0.000315952 -0.000803723 13 6 -0.000137219 0.000142486 0.000085588 14 6 -0.000071111 0.000006781 0.000004696 15 1 -0.000003731 -0.000025034 -0.000006070 16 1 -0.000014441 -0.000034114 -0.000006012 17 1 0.000035190 0.000012208 0.000014114 18 1 0.000008099 0.000017197 0.000045830 19 1 -0.000011581 -0.000033605 -0.000001742 20 1 -0.000071338 0.000139777 -0.000029943 21 1 -0.000014770 -0.000047614 -0.000024733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875746 RMS 0.000213189 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9701183774 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000045 -0.000019 -0.000009 Rot= 1.000000 0.000010 0.000003 -0.000003 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034853244 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51673939D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10923 -24.64810 -10.17189 -10.17084 -10.16603 Alpha occ. eigenvalues -- -10.16083 -10.15271 -10.15257 -5.27926 -3.64005 Alpha occ. eigenvalues -- -3.63657 -3.63584 -1.16532 -0.80760 -0.76055 Alpha occ. eigenvalues -- -0.71190 -0.65199 -0.62032 -0.56992 -0.51482 Alpha occ. eigenvalues -- -0.47202 -0.46743 -0.44933 -0.44112 -0.43059 Alpha occ. eigenvalues -- -0.41351 -0.40930 -0.39089 -0.37098 -0.36556 Alpha occ. eigenvalues -- -0.35566 -0.35463 -0.34001 -0.33057 -0.28830 Alpha occ. eigenvalues -- -0.28353 Alpha virt. eigenvalues -- -0.00747 0.00510 0.01398 0.01891 0.03329 Alpha virt. eigenvalues -- 0.03664 0.04074 0.05094 0.05549 0.05893 Alpha virt. eigenvalues -- 0.06270 0.07218 0.08215 0.08566 0.08833 Alpha virt. eigenvalues -- 0.09914 0.10350 0.10758 0.11360 0.11570 Alpha virt. eigenvalues -- 0.11925 0.12468 0.12828 0.13474 0.14441 Alpha virt. eigenvalues -- 0.14677 0.15248 0.15685 0.16231 0.16399 Alpha virt. eigenvalues -- 0.17199 0.18173 0.20084 0.20542 0.20813 Alpha virt. eigenvalues -- 0.21165 0.22850 0.22939 0.24354 0.24941 Alpha virt. eigenvalues -- 0.25713 0.26271 0.26764 0.28080 0.29534 Alpha virt. eigenvalues -- 0.30315 0.30515 0.30931 0.32900 0.33456 Alpha virt. eigenvalues -- 0.33968 0.35533 0.36187 0.36948 0.37658 Alpha virt. eigenvalues -- 0.39801 0.41175 0.42064 0.42247 0.43508 Alpha virt. eigenvalues -- 0.44416 0.46191 0.46715 0.47220 0.48918 Alpha virt. eigenvalues -- 0.51206 0.51351 0.52143 0.54716 0.55194 Alpha virt. eigenvalues -- 0.55731 0.57292 0.58162 0.60247 0.60984 Alpha virt. eigenvalues -- 0.62163 0.62997 0.63693 0.63869 0.65068 Alpha virt. eigenvalues -- 0.66350 0.67073 0.67316 0.70552 0.70865 Alpha virt. eigenvalues -- 0.71903 0.72284 0.73415 0.74239 0.75120 Alpha virt. eigenvalues -- 0.75435 0.76408 0.77466 0.80281 0.80933 Alpha virt. eigenvalues -- 0.83213 0.85838 0.86595 0.88235 0.89280 Alpha virt. eigenvalues -- 0.92252 0.94074 0.95561 0.97478 0.98419 Alpha virt. eigenvalues -- 1.04016 1.05337 1.06670 1.08557 1.09047 Alpha virt. eigenvalues -- 1.13122 1.14722 1.15532 1.18238 1.18961 Alpha virt. eigenvalues -- 1.23313 1.23892 1.25461 1.27067 1.28454 Alpha virt. eigenvalues -- 1.29361 1.31084 1.32959 1.35455 1.36883 Alpha virt. eigenvalues -- 1.38155 1.38569 1.39957 1.43570 1.44080 Alpha virt. eigenvalues -- 1.46127 1.47673 1.48646 1.51048 1.52490 Alpha virt. eigenvalues -- 1.57152 1.65106 1.68283 1.69453 1.72971 Alpha virt. eigenvalues -- 1.73816 1.77957 1.80034 1.80480 1.82442 Alpha virt. eigenvalues -- 1.84317 1.86654 1.87270 1.88405 1.89892 Alpha virt. eigenvalues -- 1.91699 1.93554 1.98036 1.99871 2.02042 Alpha virt. eigenvalues -- 2.02885 2.07610 2.09192 2.12005 2.14083 Alpha virt. eigenvalues -- 2.16172 2.18136 2.19695 2.21542 2.22839 Alpha virt. eigenvalues -- 2.23698 2.25758 2.27175 2.28590 2.30683 Alpha virt. eigenvalues -- 2.32588 2.33637 2.35019 2.37574 2.38620 Alpha virt. eigenvalues -- 2.39610 2.42719 2.43725 2.46479 2.47321 Alpha virt. eigenvalues -- 2.51805 2.56401 2.57191 2.60886 2.64467 Alpha virt. eigenvalues -- 2.70406 2.73822 2.75544 2.76797 2.78108 Alpha virt. eigenvalues -- 2.80025 2.80957 2.81555 2.83492 2.84860 Alpha virt. eigenvalues -- 2.87240 2.90213 2.91230 2.98245 3.03585 Alpha virt. eigenvalues -- 3.12075 3.20646 3.21813 3.23706 3.26800 Alpha virt. eigenvalues -- 3.27649 3.28683 3.29478 3.32905 3.35981 Alpha virt. eigenvalues -- 3.40597 3.41924 3.43998 3.44723 3.47423 Alpha virt. eigenvalues -- 3.49567 3.51085 3.52604 3.54720 3.55472 Alpha virt. eigenvalues -- 3.55933 3.58765 3.60677 3.60864 3.63598 Alpha virt. eigenvalues -- 3.65350 3.65881 3.69916 3.72963 3.73994 Alpha virt. eigenvalues -- 3.80083 3.81732 3.85872 3.90946 3.93770 Alpha virt. eigenvalues -- 4.18922 4.19704 4.21158 4.23233 4.23795 Alpha virt. eigenvalues -- 4.27804 4.31121 4.39682 4.41641 4.42231 Alpha virt. eigenvalues -- 4.46401 5.97209 6.40376 6.43796 6.49421 Alpha virt. eigenvalues -- 9.10145 9.10284 9.23265 9.27082 9.46585 Alpha virt. eigenvalues -- 11.54697 11.66680 11.74079 23.85198 23.89540 Alpha virt. eigenvalues -- 23.96527 23.99475 24.01468 24.04323 66.89364 Alpha virt. eigenvalues -- 141.47479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759310 0.239150 0.014358 -0.053792 0.043009 -0.024150 2 Si 0.239150 11.528801 0.297976 -0.063048 -0.043352 0.001745 3 C 0.014358 0.297976 5.728414 0.093415 -0.067022 0.012164 4 C -0.053792 -0.063048 0.093415 5.300609 0.125454 -0.032582 5 C 0.043009 -0.043352 -0.067022 0.125454 5.382588 0.399051 6 H -0.024150 0.001745 0.012164 -0.032582 0.399051 0.608751 7 H -0.081968 0.018662 -0.009861 -0.049651 0.464072 -0.040339 8 H -0.008244 0.014347 -0.069910 0.453334 -0.054579 -0.008744 9 H 0.018836 0.003626 -0.018982 0.396488 -0.042640 -0.000708 10 H -0.015132 -0.006566 0.400818 -0.056083 0.020021 -0.000146 11 H 0.000936 -0.034303 0.383602 -0.018334 0.013691 -0.000186 12 F 0.049334 0.289760 0.017482 -0.008241 -0.025360 -0.000070 13 C -0.030128 0.267867 -0.077583 0.071104 -0.017163 -0.000996 14 C 0.042937 -0.112862 -0.003808 0.004091 -0.016777 -0.000154 15 H -0.001472 -0.002851 -0.000625 -0.000457 -0.000463 0.000001 16 H 0.000504 0.007057 0.000732 0.000307 -0.000077 -0.000000 17 H -0.004972 0.000142 -0.001999 -0.000492 0.001948 0.000007 18 H -0.000483 -0.031405 -0.010971 0.001017 0.001545 0.000008 19 H -0.000931 0.001347 0.007511 -0.006308 -0.001762 0.000031 20 H 0.396659 -0.029210 -0.001221 0.014152 -0.015870 -0.001327 21 H 0.373850 -0.010346 -0.014430 0.013313 -0.035407 -0.012363 7 8 9 10 11 12 1 C -0.081968 -0.008244 0.018836 -0.015132 0.000936 0.049334 2 Si 0.018662 0.014347 0.003626 -0.006566 -0.034303 0.289760 3 C -0.009861 -0.069910 -0.018982 0.400818 0.383602 0.017482 4 C -0.049651 0.453334 0.396488 -0.056083 -0.018334 -0.008241 5 C 0.464072 -0.054579 -0.042640 0.020021 0.013691 -0.025360 6 H -0.040339 -0.008744 -0.000708 -0.000146 -0.000186 -0.000070 7 H 0.588247 0.007977 -0.007875 0.000812 -0.000247 -0.000654 8 H 0.007977 0.604674 -0.040342 0.007606 -0.010862 -0.000157 9 H -0.007875 -0.040342 0.605052 -0.011556 -0.000655 -0.000046 10 H 0.000812 0.007606 -0.011556 0.563256 -0.030132 -0.001588 11 H -0.000247 -0.010862 -0.000655 -0.030132 0.575378 0.000673 12 F -0.000654 -0.000157 -0.000046 -0.001588 0.000673 9.254549 13 C 0.000837 -0.001135 -0.001456 -0.001244 0.001473 -0.023505 14 C -0.000694 -0.000125 0.000350 -0.001714 0.002853 -0.020165 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003305 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000029 0.001414 -0.003734 19 H 0.000001 0.000171 0.000022 0.000038 0.000433 0.002369 20 H -0.008417 -0.000138 -0.000179 0.000021 0.000007 -0.002620 21 H 0.007538 0.001027 -0.000135 -0.000136 -0.000177 0.000637 13 14 15 16 17 18 1 C -0.030128 0.042937 -0.001472 0.000504 -0.004972 -0.000483 2 Si 0.267867 -0.112862 -0.002851 0.007057 0.000142 -0.031405 3 C -0.077583 -0.003808 -0.000625 0.000732 -0.001999 -0.010971 4 C 0.071104 0.004091 -0.000457 0.000307 -0.000492 0.001017 5 C -0.017163 -0.016777 -0.000463 -0.000077 0.001948 0.001545 6 H -0.000996 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001135 -0.000125 0.000003 -0.000001 0.000010 0.000057 9 H -0.001456 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001244 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001473 0.002853 0.000005 -0.000015 0.000015 0.001414 12 F -0.023505 -0.020165 0.003305 -0.000235 -0.000510 -0.003734 13 C 5.538875 0.072414 -0.069296 -0.028767 -0.045804 0.413444 14 C 0.072414 5.340232 0.444903 0.396268 0.415657 -0.026911 15 H -0.069296 0.444903 0.548035 -0.031160 -0.031743 -0.005118 16 H -0.028767 0.396268 -0.031160 0.586905 -0.032743 -0.007460 17 H -0.045804 0.415657 -0.031743 -0.032743 0.576935 0.007490 18 H 0.413444 -0.026911 -0.005118 -0.007460 0.007490 0.572269 19 H 0.377857 -0.039582 0.007423 -0.007830 -0.005849 -0.035197 20 H -0.004100 0.001944 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009835 -0.002929 0.000087 -0.000100 0.000589 -0.000046 19 20 21 1 C -0.000931 0.396659 0.373850 2 Si 0.001347 -0.029210 -0.010346 3 C 0.007511 -0.001221 -0.014430 4 C -0.006308 0.014152 0.013313 5 C -0.001762 -0.015870 -0.035407 6 H 0.000031 -0.001327 -0.012363 7 H 0.000001 -0.008417 0.007538 8 H 0.000171 -0.000138 0.001027 9 H 0.000022 -0.000179 -0.000135 10 H 0.000038 0.000021 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002369 -0.002620 0.000637 13 C 0.377857 -0.004100 0.009835 14 C -0.039582 0.001944 -0.002929 15 H 0.007423 0.000073 0.000087 16 H -0.007830 0.000009 -0.000100 17 H -0.005849 -0.000203 0.000589 18 H -0.035197 -0.000100 -0.000046 19 H 0.579503 0.000100 -0.000069 20 H 0.000100 0.561269 -0.031877 21 H -0.000069 -0.031877 0.578308 Mulliken charges: 1 1 C -0.717613 2 Si 1.663463 3 C -0.680061 4 C -0.184296 5 C -0.130908 6 H 0.100009 7 H 0.111548 8 H 0.105032 9 H 0.100200 10 H 0.131683 11 H 0.114431 12 F -0.531224 13 C -0.452528 14 C -0.495927 15 H 0.139341 16 H 0.116603 17 H 0.121515 18 H 0.124148 19 H 0.120722 20 H 0.121028 21 H 0.122834 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473750 2 Si 1.663463 3 C -0.433947 4 C 0.020936 5 C 0.080649 12 F -0.531224 13 C -0.207658 14 C -0.118468 APT charges: 1 1 C -0.293517 2 Si 1.581326 3 C -0.290974 4 C 0.115336 5 C 0.120426 6 H -0.059755 7 H -0.040059 8 H -0.044890 9 H -0.054496 10 H -0.019802 11 H -0.003136 12 F -0.695503 13 C -0.277300 14 C 0.091235 15 H -0.007639 16 H -0.046729 17 H -0.015072 18 H -0.026073 19 H -0.013641 20 H -0.008813 21 H -0.010926 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313255 2 Si 1.581326 3 C -0.313912 4 C 0.015950 5 C 0.020612 12 F -0.695503 13 C -0.317014 14 C 0.021796 Electronic spatial extent (au): = 1312.6891 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3772 Y= 0.4956 Z= -1.7632 Tot= 1.8699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2689 YY= -57.9172 ZZ= -60.6449 XY= 0.3437 XZ= -1.9419 YZ= 1.3176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3415 YY= 0.6931 ZZ= -2.0345 XY= 0.3437 XZ= -1.9419 YZ= 1.3176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1415 YYY= -6.4762 ZZZ= 5.0064 XYY= 2.1403 XXY= -3.2863 XXZ= 4.4470 XZZ= -1.2065 YZZ= 2.0402 YYZ= 3.1251 XYZ= 2.4022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4540 YYYY= -363.4995 ZZZZ= -288.7596 XXXY= -7.3673 XXXZ= 3.9609 YYYX= -6.3499 YYYZ= -8.9393 ZZZX= 2.2969 ZZZY= -3.1976 XXYY= -256.2501 XXZZ= -242.0813 YYZZ= -107.1555 XXYZ= -5.0844 YYXZ= 1.6512 ZZXY= 1.3485 N-N= 4.849701183774D+02 E-N=-2.446290644056D+03 KE= 6.240413531840D+02 Exact polarizability: 108.077 0.775 88.525 -0.639 2.813 80.885 Approx polarizability: 132.852 -0.452 124.795 -0.225 0.472 122.077 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082070 -0.000338341 -0.000382723 2 14 -0.000876120 0.000769669 -0.000369799 3 6 0.000143858 -0.000006313 -0.000274683 4 6 0.000021115 -0.000051391 0.000088128 5 6 -0.000051768 0.000016808 0.000157550 6 1 0.000024825 0.000007787 -0.000025615 7 1 -0.000005790 0.000056833 0.000027636 8 1 0.000027126 0.000045958 0.000027469 9 1 0.000003767 -0.000012554 -0.000041628 10 1 0.000048705 0.000064205 0.000041272 11 1 -0.000026472 -0.000060892 0.000018154 12 9 0.000330044 -0.000319011 0.000811806 13 6 0.000136999 -0.000141826 -0.000085889 14 6 0.000071387 -0.000004800 -0.000003470 15 1 0.000003355 0.000025763 0.000006646 16 1 0.000014572 0.000036166 0.000006755 17 1 -0.000035494 -0.000011922 -0.000012811 18 1 -0.000007634 -0.000015358 -0.000046356 19 1 0.000012155 0.000034916 0.000002095 20 1 0.000069436 -0.000142670 0.000027546 21 1 0.000013862 0.000046975 0.000027917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876120 RMS 0.000213844 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9996116016 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000043 -0.000011 0.000065 Rot= 1.000000 -0.000009 -0.000004 0.000006 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034852568 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51496999D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.52D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10927 -24.64830 -10.17181 -10.17088 -10.16593 Alpha occ. eigenvalues -- -10.16073 -10.15272 -10.15254 -5.27929 -3.64007 Alpha occ. eigenvalues -- -3.63660 -3.63588 -1.16551 -0.80787 -0.76030 Alpha occ. eigenvalues -- -0.71206 -0.65206 -0.62019 -0.56995 -0.51493 Alpha occ. eigenvalues -- -0.47216 -0.46760 -0.44919 -0.44109 -0.43073 Alpha occ. eigenvalues -- -0.41362 -0.40937 -0.39083 -0.37095 -0.36567 Alpha occ. eigenvalues -- -0.35557 -0.35468 -0.34007 -0.33059 -0.28813 Alpha occ. eigenvalues -- -0.28365 Alpha virt. eigenvalues -- -0.00745 0.00511 0.01399 0.01887 0.03328 Alpha virt. eigenvalues -- 0.03662 0.04077 0.05095 0.05547 0.05898 Alpha virt. eigenvalues -- 0.06267 0.07218 0.08215 0.08564 0.08833 Alpha virt. eigenvalues -- 0.09912 0.10346 0.10766 0.11368 0.11570 Alpha virt. eigenvalues -- 0.11928 0.12469 0.12822 0.13476 0.14435 Alpha virt. eigenvalues -- 0.14674 0.15241 0.15692 0.16233 0.16397 Alpha virt. eigenvalues -- 0.17200 0.18173 0.20091 0.20559 0.20808 Alpha virt. eigenvalues -- 0.21158 0.22860 0.22945 0.24370 0.24941 Alpha virt. eigenvalues -- 0.25710 0.26262 0.26757 0.28099 0.29520 Alpha virt. eigenvalues -- 0.30332 0.30515 0.30933 0.32901 0.33444 Alpha virt. eigenvalues -- 0.33971 0.35521 0.36189 0.36946 0.37658 Alpha virt. eigenvalues -- 0.39802 0.41187 0.42066 0.42234 0.43504 Alpha virt. eigenvalues -- 0.44429 0.46191 0.46710 0.47223 0.48900 Alpha virt. eigenvalues -- 0.51203 0.51346 0.52135 0.54729 0.55207 Alpha virt. eigenvalues -- 0.55742 0.57308 0.58161 0.60254 0.60995 Alpha virt. eigenvalues -- 0.62156 0.63009 0.63686 0.63867 0.65077 Alpha virt. eigenvalues -- 0.66341 0.67081 0.67324 0.70560 0.70847 Alpha virt. eigenvalues -- 0.71919 0.72304 0.73419 0.74266 0.75120 Alpha virt. eigenvalues -- 0.75445 0.76414 0.77439 0.80276 0.80942 Alpha virt. eigenvalues -- 0.83228 0.85840 0.86578 0.88219 0.89280 Alpha virt. eigenvalues -- 0.92262 0.94093 0.95528 0.97458 0.98451 Alpha virt. eigenvalues -- 1.04005 1.05351 1.06688 1.08563 1.09040 Alpha virt. eigenvalues -- 1.13137 1.14740 1.15521 1.18219 1.18954 Alpha virt. eigenvalues -- 1.23323 1.23901 1.25476 1.27063 1.28431 Alpha virt. eigenvalues -- 1.29385 1.31078 1.32975 1.35491 1.36870 Alpha virt. eigenvalues -- 1.38132 1.38587 1.39967 1.43569 1.44108 Alpha virt. eigenvalues -- 1.46133 1.47678 1.48650 1.51019 1.52511 Alpha virt. eigenvalues -- 1.57133 1.65115 1.68277 1.69498 1.72931 Alpha virt. eigenvalues -- 1.73777 1.77978 1.80032 1.80551 1.82431 Alpha virt. eigenvalues -- 1.84299 1.86707 1.87304 1.88334 1.89891 Alpha virt. eigenvalues -- 1.91682 1.93578 1.97995 1.99862 2.02117 Alpha virt. eigenvalues -- 2.02886 2.07616 2.09217 2.12002 2.14103 Alpha virt. eigenvalues -- 2.16162 2.18101 2.19672 2.21576 2.22899 Alpha virt. eigenvalues -- 2.23696 2.25765 2.27147 2.28595 2.30704 Alpha virt. eigenvalues -- 2.32573 2.33670 2.35018 2.37586 2.38633 Alpha virt. eigenvalues -- 2.39616 2.42684 2.43693 2.46529 2.47312 Alpha virt. eigenvalues -- 2.51817 2.56425 2.57215 2.60881 2.64475 Alpha virt. eigenvalues -- 2.70428 2.73781 2.75568 2.76818 2.78097 Alpha virt. eigenvalues -- 2.80045 2.80984 2.81549 2.83520 2.84858 Alpha virt. eigenvalues -- 2.87241 2.90217 2.91272 2.98283 3.03612 Alpha virt. eigenvalues -- 3.12040 3.20671 3.21830 3.23711 3.26806 Alpha virt. eigenvalues -- 3.27671 3.28670 3.29462 3.32938 3.36046 Alpha virt. eigenvalues -- 3.40566 3.41889 3.44015 3.44732 3.47384 Alpha virt. eigenvalues -- 3.49556 3.51077 3.52594 3.54725 3.55428 Alpha virt. eigenvalues -- 3.55910 3.58770 3.60720 3.60863 3.63597 Alpha virt. eigenvalues -- 3.65371 3.65899 3.69939 3.72959 3.74005 Alpha virt. eigenvalues -- 3.80102 3.81728 3.85889 3.90943 3.93746 Alpha virt. eigenvalues -- 4.18919 4.19725 4.21155 4.23233 4.23807 Alpha virt. eigenvalues -- 4.27835 4.31108 4.39735 4.41667 4.42289 Alpha virt. eigenvalues -- 4.46575 5.97219 6.40362 6.43780 6.49385 Alpha virt. eigenvalues -- 9.10124 9.10270 9.23258 9.27056 9.46582 Alpha virt. eigenvalues -- 11.54713 11.66646 11.74094 23.85248 23.89530 Alpha virt. eigenvalues -- 23.96560 23.99506 24.01488 24.04316 66.89347 Alpha virt. eigenvalues -- 141.47477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761774 0.238476 0.013539 -0.053417 0.041778 -0.024199 2 Si 0.238476 11.529077 0.297512 -0.063901 -0.042444 0.001732 3 C 0.013539 0.297512 5.728339 0.093677 -0.066766 0.012138 4 C -0.053417 -0.063901 0.093677 5.301459 0.124694 -0.032651 5 C 0.041778 -0.042444 -0.066766 0.124694 5.384083 0.399216 6 H -0.024199 0.001732 0.012138 -0.032651 0.399216 0.608680 7 H -0.081864 0.018692 -0.009899 -0.049502 0.463887 -0.040321 8 H -0.008262 0.014319 -0.070163 0.453539 -0.054635 -0.008799 9 H 0.018817 0.003717 -0.018923 0.396412 -0.042748 -0.000708 10 H -0.015359 -0.006469 0.400754 -0.056486 0.020295 -0.000147 11 H 0.000976 -0.033964 0.383986 -0.018346 0.013520 -0.000184 12 F 0.049445 0.289954 0.017482 -0.008268 -0.025268 -0.000070 13 C -0.029720 0.268028 -0.077017 0.070952 -0.017215 -0.001001 14 C 0.043049 -0.112672 -0.003612 0.004079 -0.016745 -0.000149 15 H -0.001464 -0.002873 -0.000625 -0.000455 -0.000470 0.000001 16 H 0.000509 0.007033 0.000722 0.000306 -0.000075 -0.000000 17 H -0.005050 0.000216 -0.001989 -0.000491 0.001962 0.000007 18 H -0.000534 -0.031336 -0.010889 0.001026 0.001524 0.000008 19 H -0.000894 0.001314 0.007422 -0.006300 -0.001778 0.000031 20 H 0.396529 -0.029367 -0.001276 0.014164 -0.015833 -0.001320 21 H 0.373971 -0.010509 -0.014209 0.013397 -0.035357 -0.012360 7 8 9 10 11 12 1 C -0.081864 -0.008262 0.018817 -0.015359 0.000976 0.049445 2 Si 0.018692 0.014319 0.003717 -0.006469 -0.033964 0.289954 3 C -0.009899 -0.070163 -0.018923 0.400754 0.383986 0.017482 4 C -0.049502 0.453539 0.396412 -0.056486 -0.018346 -0.008268 5 C 0.463887 -0.054635 -0.042748 0.020295 0.013520 -0.025268 6 H -0.040321 -0.008799 -0.000708 -0.000147 -0.000184 -0.000070 7 H 0.588222 0.007985 -0.007869 0.000822 -0.000244 -0.000661 8 H 0.007985 0.604698 -0.040350 0.007635 -0.010758 -0.000155 9 H -0.007869 -0.040350 0.605242 -0.011595 -0.000673 -0.000046 10 H 0.000822 0.007635 -0.011595 0.563368 -0.030130 -0.001558 11 H -0.000244 -0.010758 -0.000673 -0.030130 0.574978 0.000669 12 F -0.000661 -0.000155 -0.000046 -0.001558 0.000669 9.253732 13 C 0.000846 -0.001105 -0.001456 -0.001257 0.001441 -0.023559 14 C -0.000691 -0.000117 0.000348 -0.001718 0.002780 -0.020166 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003307 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000236 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000029 0.001397 -0.003718 19 H 0.000000 0.000170 0.000022 0.000038 0.000431 0.002371 20 H -0.008544 -0.000142 -0.000180 0.000019 0.000007 -0.002598 21 H 0.007520 0.001011 -0.000134 -0.000136 -0.000175 0.000628 13 14 15 16 17 18 1 C -0.029720 0.043049 -0.001464 0.000509 -0.005050 -0.000534 2 Si 0.268028 -0.112672 -0.002873 0.007033 0.000216 -0.031336 3 C -0.077017 -0.003612 -0.000625 0.000722 -0.001989 -0.010889 4 C 0.070952 0.004079 -0.000455 0.000306 -0.000491 0.001026 5 C -0.017215 -0.016745 -0.000470 -0.000075 0.001962 0.001524 6 H -0.001001 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000846 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001105 -0.000117 0.000003 -0.000001 0.000010 0.000057 9 H -0.001456 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001257 -0.001718 0.000006 0.000004 0.000001 0.000029 11 H 0.001441 0.002780 0.000005 -0.000015 0.000015 0.001397 12 F -0.023559 -0.020166 0.003307 -0.000236 -0.000509 -0.003718 13 C 5.536730 0.073199 -0.069458 -0.028632 -0.045827 0.413523 14 C 0.073199 5.338845 0.445063 0.396208 0.415594 -0.026899 15 H -0.069458 0.445063 0.548180 -0.031165 -0.031790 -0.005112 16 H -0.028632 0.396208 -0.031165 0.586837 -0.032741 -0.007420 17 H -0.045827 0.415594 -0.031790 -0.032741 0.577207 0.007488 18 H 0.413523 -0.026899 -0.005112 -0.007420 0.007488 0.572280 19 H 0.377843 -0.039418 0.007423 -0.007791 -0.005871 -0.035214 20 H -0.004244 0.001993 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009782 -0.002886 0.000087 -0.000100 0.000595 -0.000046 19 20 21 1 C -0.000894 0.396529 0.373971 2 Si 0.001314 -0.029367 -0.010509 3 C 0.007422 -0.001276 -0.014209 4 C -0.006300 0.014164 0.013397 5 C -0.001778 -0.015833 -0.035357 6 H 0.000031 -0.001320 -0.012360 7 H 0.000000 -0.008544 0.007520 8 H 0.000170 -0.000142 0.001011 9 H 0.000022 -0.000180 -0.000134 10 H 0.000038 0.000019 -0.000136 11 H 0.000431 0.000007 -0.000175 12 F 0.002371 -0.002598 0.000628 13 C 0.377843 -0.004244 0.009782 14 C -0.039418 0.001993 -0.002886 15 H 0.007423 0.000073 0.000087 16 H -0.007791 0.000009 -0.000100 17 H -0.005871 -0.000202 0.000595 18 H -0.035214 -0.000100 -0.000046 19 H 0.579613 0.000101 -0.000070 20 H 0.000101 0.561297 -0.031812 21 H -0.000070 -0.031812 0.577895 Mulliken charges: 1 1 C -0.718098 2 Si 1.663464 3 C -0.680203 4 C -0.183887 5 C -0.131625 6 H 0.100095 7 H 0.111606 8 H 0.105061 9 H 0.100124 10 H 0.131886 11 H 0.114282 12 F -0.530776 13 C -0.451853 14 C -0.496086 15 H 0.139261 16 H 0.116549 17 H 0.121368 18 H 0.123934 19 H 0.120559 20 H 0.121427 21 H 0.122909 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473762 2 Si 1.663464 3 C -0.434034 4 C 0.021298 5 C 0.080077 12 F -0.530776 13 C -0.207360 14 C -0.118907 APT charges: 1 1 C -0.294138 2 Si 1.581319 3 C -0.291029 4 C 0.115276 5 C 0.120476 6 H -0.059549 7 H -0.039980 8 H -0.044905 9 H -0.054704 10 H -0.020128 11 H -0.002772 12 F -0.695310 13 C -0.276474 14 C 0.091032 15 H -0.007761 16 H -0.046787 17 H -0.015241 18 H -0.026183 19 H -0.013902 20 H -0.008919 21 H -0.010321 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313378 2 Si 1.581319 3 C -0.313929 4 C 0.015667 5 C 0.020947 12 F -0.695310 13 C -0.316559 14 C 0.021243 Electronic spatial extent (au): = 1312.6103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3873 Y= 0.5046 Z= -1.7519 Tot= 1.8638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2896 YY= -57.9154 ZZ= -60.6410 XY= 0.3375 XZ= -1.9362 YZ= 1.3148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3257 YY= 0.7000 ZZ= -2.0257 XY= 0.3375 XZ= -1.9362 YZ= 1.3148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0916 YYY= -6.4683 ZZZ= 5.0460 XYY= 2.1168 XXY= -3.2551 XXZ= 4.4597 XZZ= -1.2300 YZZ= 2.0421 YYZ= 3.0819 XYZ= 2.3936 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6092 YYYY= -363.3734 ZZZZ= -288.8065 XXXY= -7.4587 XXXZ= 3.9680 YYYX= -6.3825 YYYZ= -8.9402 ZZZX= 2.3384 ZZZY= -3.1727 XXYY= -256.2401 XXZZ= -242.1078 YYZZ= -107.1146 XXYZ= -5.0791 YYXZ= 1.7142 ZZXY= 1.3480 N-N= 4.849996116016D+02 E-N=-2.446349272518D+03 KE= 6.240433372043D+02 Exact polarizability: 108.074 0.783 88.501 -0.636 2.806 80.888 Approx polarizability: 132.839 -0.444 124.761 -0.211 0.458 122.085 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377192 0.000263665 0.000430298 2 14 -0.000117850 -0.000061900 -0.001403453 3 6 -0.000047587 0.000193645 0.000392522 4 6 -0.000301900 -0.000255099 -0.000326011 5 6 -0.000136703 0.000002260 0.000096360 6 1 0.000017674 0.000022735 0.000009882 7 1 -0.000049265 -0.000023445 -0.000012427 8 1 0.000024188 -0.000047956 -0.000028975 9 1 -0.000024429 -0.000026632 -0.000062927 10 1 0.000036660 -0.000071507 -0.000023199 11 1 0.000118042 0.000095610 -0.000000361 12 9 0.000196412 -0.000201090 0.000829882 13 6 -0.000074116 0.000052713 0.000174847 14 6 -0.000070346 -0.000027061 0.000066952 15 1 0.000039546 0.000026002 -0.000003433 16 1 -0.000044300 -0.000033056 -0.000041183 17 1 0.000002696 0.000000092 -0.000024197 18 1 -0.000013641 0.000003567 -0.000006730 19 1 0.000028449 0.000034607 0.000011360 20 1 0.000061731 0.000115812 -0.000039695 21 1 -0.000022454 -0.000062963 -0.000039512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403453 RMS 0.000244408 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8776937677 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000043 0.000011 -0.000065 Rot= 1.000000 0.000009 0.000004 -0.000006 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034852582 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51837527D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.60D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10933 -24.64744 -10.17214 -10.17111 -10.16603 Alpha occ. eigenvalues -- -10.16089 -10.15288 -10.15266 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16404 -0.80761 -0.76058 Alpha occ. eigenvalues -- -0.71200 -0.65214 -0.62034 -0.57018 -0.51427 Alpha occ. eigenvalues -- -0.47197 -0.46743 -0.44929 -0.44071 -0.43032 Alpha occ. eigenvalues -- -0.41297 -0.40871 -0.39091 -0.37105 -0.36562 Alpha occ. eigenvalues -- -0.35569 -0.35477 -0.34009 -0.33079 -0.28842 Alpha occ. eigenvalues -- -0.28379 Alpha virt. eigenvalues -- -0.00753 0.00507 0.01394 0.01893 0.03323 Alpha virt. eigenvalues -- 0.03652 0.04067 0.05092 0.05548 0.05890 Alpha virt. eigenvalues -- 0.06264 0.07217 0.08214 0.08563 0.08833 Alpha virt. eigenvalues -- 0.09911 0.10347 0.10756 0.11356 0.11569 Alpha virt. eigenvalues -- 0.11919 0.12468 0.12824 0.13469 0.14440 Alpha virt. eigenvalues -- 0.14670 0.15239 0.15680 0.16230 0.16391 Alpha virt. eigenvalues -- 0.17195 0.18163 0.20069 0.20536 0.20804 Alpha virt. eigenvalues -- 0.21163 0.22850 0.22938 0.24332 0.24921 Alpha virt. eigenvalues -- 0.25706 0.26262 0.26761 0.28063 0.29528 Alpha virt. eigenvalues -- 0.30311 0.30512 0.30923 0.32897 0.33462 Alpha virt. eigenvalues -- 0.33966 0.35532 0.36194 0.36939 0.37658 Alpha virt. eigenvalues -- 0.39791 0.41167 0.42056 0.42235 0.43498 Alpha virt. eigenvalues -- 0.44421 0.46185 0.46709 0.47208 0.48906 Alpha virt. eigenvalues -- 0.51201 0.51345 0.52129 0.54712 0.55171 Alpha virt. eigenvalues -- 0.55709 0.57283 0.58141 0.60225 0.60987 Alpha virt. eigenvalues -- 0.62150 0.62986 0.63680 0.63854 0.65069 Alpha virt. eigenvalues -- 0.66346 0.67071 0.67317 0.70541 0.70848 Alpha virt. eigenvalues -- 0.71881 0.72290 0.73409 0.74220 0.75115 Alpha virt. eigenvalues -- 0.75442 0.76400 0.77451 0.80250 0.80924 Alpha virt. eigenvalues -- 0.83214 0.85846 0.86596 0.88240 0.89266 Alpha virt. eigenvalues -- 0.92221 0.94050 0.95542 0.97473 0.98396 Alpha virt. eigenvalues -- 1.04014 1.05328 1.06646 1.08565 1.09041 Alpha virt. eigenvalues -- 1.13110 1.14697 1.15534 1.18236 1.18946 Alpha virt. eigenvalues -- 1.23314 1.23882 1.25418 1.27060 1.28451 Alpha virt. eigenvalues -- 1.29351 1.31075 1.32919 1.35461 1.36882 Alpha virt. eigenvalues -- 1.38146 1.38562 1.39947 1.43544 1.44057 Alpha virt. eigenvalues -- 1.46134 1.47690 1.48705 1.51050 1.52506 Alpha virt. eigenvalues -- 1.57117 1.65106 1.68307 1.69467 1.72997 Alpha virt. eigenvalues -- 1.73787 1.77926 1.80017 1.80528 1.82426 Alpha virt. eigenvalues -- 1.84282 1.86677 1.87245 1.88408 1.89860 Alpha virt. eigenvalues -- 1.91681 1.93550 1.98053 1.99906 2.02018 Alpha virt. eigenvalues -- 2.02931 2.07590 2.09198 2.12002 2.14061 Alpha virt. eigenvalues -- 2.16135 2.18106 2.19695 2.21522 2.22804 Alpha virt. eigenvalues -- 2.23691 2.25738 2.27147 2.28561 2.30681 Alpha virt. eigenvalues -- 2.32587 2.33619 2.34999 2.37575 2.38634 Alpha virt. eigenvalues -- 2.39590 2.42707 2.43706 2.46485 2.47285 Alpha virt. eigenvalues -- 2.51805 2.56401 2.57175 2.60917 2.64462 Alpha virt. eigenvalues -- 2.70400 2.73808 2.75522 2.76734 2.78117 Alpha virt. eigenvalues -- 2.79978 2.80911 2.81535 2.83441 2.84805 Alpha virt. eigenvalues -- 2.86981 2.90030 2.91149 2.98169 3.03589 Alpha virt. eigenvalues -- 3.12021 3.20619 3.21784 3.23702 3.26754 Alpha virt. eigenvalues -- 3.27599 3.28671 3.29456 3.32889 3.35898 Alpha virt. eigenvalues -- 3.40618 3.41878 3.44023 3.44729 3.47436 Alpha virt. eigenvalues -- 3.49576 3.51080 3.52609 3.54715 3.55529 Alpha virt. eigenvalues -- 3.55921 3.58782 3.60638 3.60844 3.63609 Alpha virt. eigenvalues -- 3.65326 3.65826 3.69902 3.72934 3.73910 Alpha virt. eigenvalues -- 3.80070 3.81736 3.85845 3.90910 3.93746 Alpha virt. eigenvalues -- 4.18885 4.19701 4.21134 4.23242 4.23786 Alpha virt. eigenvalues -- 4.27774 4.31080 4.39599 4.41599 4.42143 Alpha virt. eigenvalues -- 4.46146 5.97237 6.40419 6.43833 6.49485 Alpha virt. eigenvalues -- 9.10178 9.10323 9.23283 9.27082 9.46351 Alpha virt. eigenvalues -- 11.54713 11.66472 11.73987 23.85117 23.89535 Alpha virt. eigenvalues -- 23.96491 23.99452 24.01457 24.04333 66.89341 Alpha virt. eigenvalues -- 141.47445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760484 0.238986 0.014782 -0.054004 0.042716 -0.024194 2 Si 0.238986 11.529511 0.297922 -0.062636 -0.043203 0.001744 3 C 0.014782 0.297922 5.730867 0.091937 -0.067196 0.012179 4 C -0.054004 -0.062636 0.091937 5.300711 0.126001 -0.032580 5 C 0.042716 -0.043203 -0.067196 0.126001 5.382227 0.399083 6 H -0.024194 0.001744 0.012179 -0.032580 0.399083 0.608599 7 H -0.081640 0.018552 -0.009734 -0.049571 0.463849 -0.040296 8 H -0.008210 0.014302 -0.069887 0.453257 -0.054460 -0.008740 9 H 0.018732 0.003618 -0.018839 0.396416 -0.042495 -0.000690 10 H -0.015129 -0.006710 0.400864 -0.056082 0.020124 -0.000146 11 H 0.000934 -0.034466 0.383403 -0.018153 0.013681 -0.000187 12 F 0.049042 0.290972 0.017126 -0.008108 -0.025472 -0.000070 13 C -0.030387 0.267946 -0.077789 0.071092 -0.017037 -0.000995 14 C 0.043012 -0.112820 -0.003852 0.004171 -0.016805 -0.000154 15 H -0.001428 -0.002830 -0.000617 -0.000461 -0.000465 0.000001 16 H 0.000489 0.007096 0.000735 0.000307 -0.000078 -0.000000 17 H -0.004993 0.000011 -0.002014 -0.000487 0.001963 0.000007 18 H -0.000460 -0.031522 -0.010952 0.001042 0.001532 0.000008 19 H -0.000902 0.001365 0.007572 -0.006366 -0.001759 0.000031 20 H 0.396388 -0.029227 -0.001291 0.014138 -0.015494 -0.001317 21 H 0.374027 -0.010488 -0.014378 0.013358 -0.035540 -0.012376 7 8 9 10 11 12 1 C -0.081640 -0.008210 0.018732 -0.015129 0.000934 0.049042 2 Si 0.018552 0.014302 0.003618 -0.006710 -0.034466 0.290972 3 C -0.009734 -0.069887 -0.018839 0.400864 0.383403 0.017126 4 C -0.049571 0.453257 0.396416 -0.056082 -0.018153 -0.008108 5 C 0.463849 -0.054460 -0.042495 0.020124 0.013681 -0.025472 6 H -0.040296 -0.008740 -0.000690 -0.000146 -0.000187 -0.000070 7 H 0.587807 0.007948 -0.007799 0.000806 -0.000248 -0.000642 8 H 0.007948 0.604545 -0.040313 0.007593 -0.010853 -0.000153 9 H -0.007799 -0.040313 0.604657 -0.011485 -0.000666 -0.000045 10 H 0.000806 0.007593 -0.011485 0.562718 -0.030047 -0.001536 11 H -0.000248 -0.010853 -0.000666 -0.030047 0.575263 0.000669 12 F -0.000642 -0.000153 -0.000045 -0.001536 0.000669 9.252679 13 C 0.000833 -0.001152 -0.001451 -0.001262 0.001494 -0.023443 14 C -0.000694 -0.000126 0.000348 -0.001710 0.002867 -0.020208 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003288 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000232 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000029 0.001420 -0.003728 19 H 0.000001 0.000171 0.000022 0.000037 0.000435 0.002361 20 H -0.008358 -0.000137 -0.000177 0.000021 0.000006 -0.002602 21 H 0.007505 0.001013 -0.000134 -0.000136 -0.000178 0.000633 13 14 15 16 17 18 1 C -0.030387 0.043012 -0.001428 0.000489 -0.004993 -0.000460 2 Si 0.267946 -0.112820 -0.002830 0.007096 0.000011 -0.031522 3 C -0.077789 -0.003852 -0.000617 0.000735 -0.002014 -0.010952 4 C 0.071092 0.004171 -0.000461 0.000307 -0.000487 0.001042 5 C -0.017037 -0.016805 -0.000465 -0.000078 0.001963 0.001532 6 H -0.000995 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000833 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001152 -0.000126 0.000003 -0.000001 0.000010 0.000057 9 H -0.001451 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001262 -0.001710 0.000006 0.000004 0.000001 0.000029 11 H 0.001494 0.002867 0.000005 -0.000016 0.000015 0.001420 12 F -0.023443 -0.020208 0.003288 -0.000232 -0.000507 -0.003728 13 C 5.539087 0.072380 -0.069195 -0.028913 -0.045754 0.413289 14 C 0.072380 5.340003 0.444858 0.396349 0.415683 -0.026637 15 H -0.069195 0.444858 0.547766 -0.031145 -0.031732 -0.005078 16 H -0.028913 0.396349 -0.031145 0.586967 -0.032762 -0.007456 17 H -0.045754 0.415683 -0.031732 -0.032762 0.577074 0.007489 18 H 0.413289 -0.026637 -0.005078 -0.007456 0.007489 0.572217 19 H 0.377956 -0.039848 0.007424 -0.007858 -0.005896 -0.035213 20 H -0.004103 0.001950 0.000072 0.000009 -0.000204 -0.000100 21 H 0.009862 -0.002943 0.000086 -0.000100 0.000592 -0.000047 19 20 21 1 C -0.000902 0.396388 0.374027 2 Si 0.001365 -0.029227 -0.010488 3 C 0.007572 -0.001291 -0.014378 4 C -0.006366 0.014138 0.013358 5 C -0.001759 -0.015494 -0.035540 6 H 0.000031 -0.001317 -0.012376 7 H 0.000001 -0.008358 0.007505 8 H 0.000171 -0.000137 0.001013 9 H 0.000022 -0.000177 -0.000134 10 H 0.000037 0.000021 -0.000136 11 H 0.000435 0.000006 -0.000178 12 F 0.002361 -0.002602 0.000633 13 C 0.377956 -0.004103 0.009862 14 C -0.039848 0.001950 -0.002943 15 H 0.007424 0.000072 0.000086 16 H -0.007858 0.000009 -0.000100 17 H -0.005896 -0.000204 0.000592 18 H -0.035213 -0.000100 -0.000047 19 H 0.579640 0.000100 -0.000063 20 H 0.000100 0.560816 -0.031817 21 H -0.000063 -0.031817 0.578069 Mulliken charges: 1 1 C -0.718245 2 Si 1.661879 3 C -0.680838 4 C -0.183983 5 C -0.131172 6 H 0.100092 7 H 0.111669 8 H 0.105131 9 H 0.100300 10 H 0.132040 11 H 0.114619 12 F -0.530024 13 C -0.452460 14 C -0.495825 15 H 0.139436 16 H 0.116605 17 H 0.121498 18 H 0.124108 19 H 0.120789 20 H 0.121327 21 H 0.123055 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473863 2 Si 1.661879 3 C -0.434179 4 C 0.021448 5 C 0.080590 12 F -0.530024 13 C -0.207563 14 C -0.118286 APT charges: 1 1 C -0.294207 2 Si 1.581003 3 C -0.291346 4 C 0.115252 5 C 0.120450 6 H -0.059675 7 H -0.039872 8 H -0.044800 9 H -0.054261 10 H -0.019424 11 H -0.003060 12 F -0.695990 13 C -0.277153 14 C 0.091246 15 H -0.007514 16 H -0.046718 17 H -0.015099 18 H -0.025952 19 H -0.013772 20 H -0.008406 21 H -0.010704 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313317 2 Si 1.581003 3 C -0.313829 4 C 0.016192 5 C 0.020902 12 F -0.695990 13 C -0.316876 14 C 0.021915 Electronic spatial extent (au): = 1312.8959 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3881 Y= 0.5040 Z= -1.7819 Tot= 1.8920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2584 YY= -57.9099 ZZ= -60.6719 XY= 0.3524 XZ= -1.9553 YZ= 1.3341 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3550 YY= 0.7035 ZZ= -2.0585 XY= 0.3524 XZ= -1.9553 YZ= 1.3341 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0864 YYY= -6.4666 ZZZ= 4.9396 XYY= 2.1239 XXY= -3.2859 XXZ= 4.4248 XZZ= -1.2391 YZZ= 2.0734 YYZ= 3.1091 XYZ= 2.4171 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2455 YYYY= -363.4052 ZZZZ= -289.1483 XXXY= -7.3365 XXXZ= 3.9638 YYYX= -6.3665 YYYZ= -8.8937 ZZZX= 2.2003 ZZZY= -3.1159 XXYY= -256.2413 XXZZ= -242.0867 YYZZ= -107.1971 XXYZ= -5.0352 YYXZ= 1.6268 ZZXY= 1.3684 N-N= 4.848776937677D+02 E-N=-2.446103914109D+03 KE= 6.240355438985D+02 Exact polarizability: 108.078 0.775 88.519 -0.630 2.806 80.912 Approx polarizability: 132.857 -0.447 124.793 -0.207 0.464 122.120 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374219 -0.000262027 -0.000429750 2 14 0.000115563 0.000065079 0.001395007 3 6 0.000047707 -0.000196286 -0.000395334 4 6 0.000302096 0.000253279 0.000324604 5 6 0.000133514 -0.000002261 -0.000095307 6 1 -0.000017904 -0.000024367 -0.000009077 7 1 0.000049047 0.000021852 0.000011429 8 1 -0.000023918 0.000048113 0.000028466 9 1 0.000024521 0.000025446 0.000061778 10 1 -0.000035197 0.000071077 0.000020325 11 1 -0.000118199 -0.000093450 0.000001760 12 9 -0.000193757 0.000197293 -0.000821458 13 6 0.000073913 -0.000052177 -0.000174947 14 6 0.000071101 0.000028783 -0.000065702 15 1 -0.000039936 -0.000025254 0.000003610 16 1 0.000044129 0.000035102 0.000042347 17 1 -0.000003136 0.000000514 0.000025496 18 1 0.000014240 -0.000001988 0.000006216 19 1 -0.000027940 -0.000033209 -0.000011206 20 1 -0.000062799 -0.000117455 0.000038874 21 1 0.000021175 0.000061936 0.000042871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395007 RMS 0.000242989 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8677641155 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000041 -0.000029 0.000038 Rot= 1.000000 -0.000004 -0.000003 0.000001 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034852536 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51371375D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.72D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.91D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10924 -24.64801 -10.17222 -10.17125 -10.16597 Alpha occ. eigenvalues -- -10.16077 -10.15287 -10.15270 -5.27926 -3.64005 Alpha occ. eigenvalues -- -3.63657 -3.63584 -1.16505 -0.80722 -0.76040 Alpha occ. eigenvalues -- -0.71181 -0.65201 -0.62022 -0.57023 -0.51466 Alpha occ. eigenvalues -- -0.47187 -0.46735 -0.44921 -0.44097 -0.43050 Alpha occ. eigenvalues -- -0.41335 -0.40915 -0.39080 -0.37098 -0.36559 Alpha occ. eigenvalues -- -0.35560 -0.35463 -0.34000 -0.33081 -0.28823 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00747 0.00510 0.01397 0.01892 0.03328 Alpha virt. eigenvalues -- 0.03664 0.04070 0.05094 0.05547 0.05896 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08215 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09911 0.10345 0.10759 0.11363 0.11568 Alpha virt. eigenvalues -- 0.11922 0.12471 0.12820 0.13466 0.14437 Alpha virt. eigenvalues -- 0.14675 0.15239 0.15686 0.16231 0.16395 Alpha virt. eigenvalues -- 0.17196 0.18168 0.20074 0.20549 0.20789 Alpha virt. eigenvalues -- 0.21161 0.22845 0.22936 0.24336 0.24910 Alpha virt. eigenvalues -- 0.25702 0.26249 0.26757 0.28051 0.29516 Alpha virt. eigenvalues -- 0.30312 0.30506 0.30918 0.32896 0.33446 Alpha virt. eigenvalues -- 0.33962 0.35527 0.36188 0.36937 0.37658 Alpha virt. eigenvalues -- 0.39795 0.41180 0.42059 0.42233 0.43505 Alpha virt. eigenvalues -- 0.44431 0.46189 0.46704 0.47206 0.48907 Alpha virt. eigenvalues -- 0.51205 0.51341 0.52119 0.54716 0.55163 Alpha virt. eigenvalues -- 0.55714 0.57292 0.58141 0.60204 0.60998 Alpha virt. eigenvalues -- 0.62147 0.63000 0.63684 0.63860 0.65058 Alpha virt. eigenvalues -- 0.66339 0.67080 0.67315 0.70547 0.70839 Alpha virt. eigenvalues -- 0.71897 0.72293 0.73396 0.74258 0.75116 Alpha virt. eigenvalues -- 0.75450 0.76409 0.77445 0.80271 0.80929 Alpha virt. eigenvalues -- 0.83210 0.85840 0.86575 0.88218 0.89268 Alpha virt. eigenvalues -- 0.92209 0.94075 0.95484 0.97438 0.98404 Alpha virt. eigenvalues -- 1.03994 1.05312 1.06655 1.08535 1.09043 Alpha virt. eigenvalues -- 1.13096 1.14705 1.15531 1.18231 1.18951 Alpha virt. eigenvalues -- 1.23314 1.23874 1.25433 1.27053 1.28441 Alpha virt. eigenvalues -- 1.29336 1.31061 1.32894 1.35453 1.36836 Alpha virt. eigenvalues -- 1.38084 1.38548 1.39915 1.43539 1.44046 Alpha virt. eigenvalues -- 1.46122 1.47671 1.48647 1.51022 1.52508 Alpha virt. eigenvalues -- 1.57126 1.65111 1.68277 1.69473 1.72957 Alpha virt. eigenvalues -- 1.73789 1.77956 1.80017 1.80552 1.82404 Alpha virt. eigenvalues -- 1.84266 1.86702 1.87247 1.88353 1.89804 Alpha virt. eigenvalues -- 1.91682 1.93581 1.98023 1.99867 2.02064 Alpha virt. eigenvalues -- 2.02906 2.07607 2.09172 2.12002 2.14076 Alpha virt. eigenvalues -- 2.16146 2.18088 2.19684 2.21524 2.22830 Alpha virt. eigenvalues -- 2.23659 2.25738 2.27101 2.28578 2.30653 Alpha virt. eigenvalues -- 2.32576 2.33654 2.34989 2.37585 2.38648 Alpha virt. eigenvalues -- 2.39593 2.42680 2.43671 2.46515 2.47310 Alpha virt. eigenvalues -- 2.51786 2.56398 2.57135 2.60870 2.64463 Alpha virt. eigenvalues -- 2.70419 2.73780 2.75551 2.76779 2.78109 Alpha virt. eigenvalues -- 2.79970 2.80821 2.81565 2.83424 2.84797 Alpha virt. eigenvalues -- 2.87124 2.90128 2.91178 2.98197 3.03541 Alpha virt. eigenvalues -- 3.12017 3.20610 3.21709 3.23707 3.26706 Alpha virt. eigenvalues -- 3.27555 3.28651 3.29447 3.32824 3.35879 Alpha virt. eigenvalues -- 3.40581 3.41868 3.43995 3.44742 3.47407 Alpha virt. eigenvalues -- 3.49606 3.51111 3.52617 3.54705 3.55536 Alpha virt. eigenvalues -- 3.55897 3.58777 3.60636 3.60825 3.63614 Alpha virt. eigenvalues -- 3.65364 3.65816 3.69899 3.72946 3.73859 Alpha virt. eigenvalues -- 3.80072 3.81762 3.85875 3.90908 3.93699 Alpha virt. eigenvalues -- 4.18860 4.19700 4.21126 4.23236 4.23796 Alpha virt. eigenvalues -- 4.27757 4.31042 4.39477 4.41556 4.41905 Alpha virt. eigenvalues -- 4.45827 5.97213 6.40382 6.43798 6.49414 Alpha virt. eigenvalues -- 9.10143 9.10289 9.23272 9.27060 9.46517 Alpha virt. eigenvalues -- 11.54709 11.66588 11.74024 23.85023 23.89527 Alpha virt. eigenvalues -- 23.96427 23.99412 24.01475 24.04352 66.89349 Alpha virt. eigenvalues -- 141.47460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759917 0.238960 0.014014 -0.053242 0.042833 -0.024122 2 Si 0.238960 11.529027 0.297420 -0.063433 -0.042705 0.001753 3 C 0.014014 0.297420 5.728266 0.094216 -0.066776 0.012099 4 C -0.053242 -0.063433 0.094216 5.297939 0.126587 -0.032559 5 C 0.042833 -0.042705 -0.066776 0.126587 5.381193 0.399198 6 H -0.024122 0.001753 0.012099 -0.032559 0.399198 0.608176 7 H -0.081608 0.018609 -0.009763 -0.049448 0.463655 -0.040286 8 H -0.008091 0.014276 -0.069865 0.453223 -0.054530 -0.008663 9 H 0.018693 0.003700 -0.018942 0.396460 -0.042497 -0.000671 10 H -0.015201 -0.006553 0.400782 -0.056210 0.020106 -0.000146 11 H 0.000909 -0.034151 0.383603 -0.018188 0.013645 -0.000184 12 F 0.049242 0.290279 0.017295 -0.008137 -0.025294 -0.000069 13 C -0.029958 0.268004 -0.077090 0.070613 -0.016971 -0.001003 14 C 0.042921 -0.112722 -0.003697 0.004150 -0.016743 -0.000151 15 H -0.001456 -0.002861 -0.000625 -0.000454 -0.000469 0.000001 16 H 0.000502 0.007058 0.000727 0.000304 -0.000076 -0.000000 17 H -0.005015 0.000137 -0.001996 -0.000488 0.001962 0.000007 18 H -0.000496 -0.031401 -0.010891 0.001025 0.001519 0.000008 19 H -0.000925 0.001321 0.007453 -0.006285 -0.001775 0.000031 20 H 0.396318 -0.029371 -0.001316 0.014191 -0.015525 -0.001318 21 H 0.374044 -0.010584 -0.014203 0.013308 -0.035382 -0.012285 7 8 9 10 11 12 1 C -0.081608 -0.008091 0.018693 -0.015201 0.000909 0.049242 2 Si 0.018609 0.014276 0.003700 -0.006553 -0.034151 0.290279 3 C -0.009763 -0.069865 -0.018942 0.400782 0.383603 0.017295 4 C -0.049448 0.453223 0.396460 -0.056210 -0.018188 -0.008137 5 C 0.463655 -0.054530 -0.042497 0.020106 0.013645 -0.025294 6 H -0.040286 -0.008663 -0.000671 -0.000146 -0.000184 -0.000069 7 H 0.587867 0.007927 -0.007763 0.000807 -0.000244 -0.000655 8 H 0.007927 0.604345 -0.040299 0.007584 -0.010701 -0.000155 9 H -0.007763 -0.040299 0.604641 -0.011482 -0.000661 -0.000045 10 H 0.000807 0.007584 -0.011482 0.562997 -0.030080 -0.001557 11 H -0.000244 -0.010701 -0.000661 -0.030080 0.574964 0.000665 12 F -0.000655 -0.000155 -0.000045 -0.001557 0.000665 9.253464 13 C 0.000842 -0.001117 -0.001449 -0.001258 0.001482 -0.023449 14 C -0.000688 -0.000115 0.000347 -0.001716 0.002819 -0.020200 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000028 0.001409 -0.003724 19 H 0.000001 0.000170 0.000022 0.000037 0.000432 0.002366 20 H -0.008415 -0.000140 -0.000178 0.000019 0.000007 -0.002603 21 H 0.007490 0.001002 -0.000133 -0.000135 -0.000176 0.000626 13 14 15 16 17 18 1 C -0.029958 0.042921 -0.001456 0.000502 -0.005015 -0.000496 2 Si 0.268004 -0.112722 -0.002861 0.007058 0.000137 -0.031401 3 C -0.077090 -0.003697 -0.000625 0.000727 -0.001996 -0.010891 4 C 0.070613 0.004150 -0.000454 0.000304 -0.000488 0.001025 5 C -0.016971 -0.016743 -0.000469 -0.000076 0.001962 0.001519 6 H -0.001003 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000842 -0.000688 0.000003 -0.000000 0.000006 0.000003 8 H -0.001117 -0.000115 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001258 -0.001716 0.000006 0.000004 0.000001 0.000028 11 H 0.001482 0.002819 0.000005 -0.000015 0.000015 0.001409 12 F -0.023449 -0.020200 0.003298 -0.000235 -0.000509 -0.003724 13 C 5.537745 0.072793 -0.069379 -0.028729 -0.045813 0.413412 14 C 0.072793 5.339364 0.445007 0.396260 0.415636 -0.026811 15 H -0.069379 0.445007 0.548048 -0.031161 -0.031772 -0.005104 16 H -0.028729 0.396260 -0.031161 0.586885 -0.032749 -0.007439 17 H -0.045813 0.415636 -0.031772 -0.032749 0.577160 0.007489 18 H 0.413412 -0.026811 -0.005104 -0.007439 0.007489 0.572286 19 H 0.377908 -0.039552 0.007424 -0.007815 -0.005877 -0.035217 20 H -0.004191 0.001978 0.000073 0.000009 -0.000205 -0.000101 21 H 0.009836 -0.002894 0.000087 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000925 0.396318 0.374044 2 Si 0.001321 -0.029371 -0.010584 3 C 0.007453 -0.001316 -0.014203 4 C -0.006285 0.014191 0.013308 5 C -0.001775 -0.015525 -0.035382 6 H 0.000031 -0.001318 -0.012285 7 H 0.000001 -0.008415 0.007490 8 H 0.000170 -0.000140 0.001002 9 H 0.000022 -0.000178 -0.000133 10 H 0.000037 0.000019 -0.000135 11 H 0.000432 0.000007 -0.000176 12 F 0.002366 -0.002603 0.000626 13 C 0.377908 -0.004191 0.009836 14 C -0.039552 0.001978 -0.002894 15 H 0.007424 0.000073 0.000087 16 H -0.007815 0.000009 -0.000100 17 H -0.005877 -0.000205 0.000593 18 H -0.035217 -0.000101 -0.000046 19 H 0.579599 0.000101 -0.000066 20 H 0.000101 0.560960 -0.031797 21 H -0.000066 -0.031797 0.577796 Mulliken charges: 1 1 C -0.718239 2 Si 1.663236 3 C -0.680713 4 C -0.183573 5 C -0.131956 6 H 0.100184 7 H 0.111660 8 H 0.105079 9 H 0.100257 10 H 0.131966 11 H 0.114446 12 F -0.530602 13 C -0.452227 14 C -0.495986 15 H 0.139323 16 H 0.116571 17 H 0.121408 18 H 0.123992 19 H 0.120649 20 H 0.121505 21 H 0.123021 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473714 2 Si 1.663236 3 C -0.434301 4 C 0.021763 5 C 0.079888 12 F -0.530602 13 C -0.207587 14 C -0.118684 APT charges: 1 1 C -0.294301 2 Si 1.581169 3 C -0.291304 4 C 0.115293 5 C 0.120469 6 H -0.059449 7 H -0.039891 8 H -0.044806 9 H -0.054454 10 H -0.019856 11 H -0.002915 12 F -0.695508 13 C -0.276771 14 C 0.091135 15 H -0.007686 16 H -0.046760 17 H -0.015191 18 H -0.026105 19 H -0.013848 20 H -0.008780 21 H -0.010442 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313523 2 Si 1.581169 3 C -0.314076 4 C 0.016034 5 C 0.021130 12 F -0.695508 13 C -0.316725 14 C 0.021498 Electronic spatial extent (au): = 1313.0362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3864 Y= 0.5045 Z= -1.7612 Tot= 1.8724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2781 YY= -57.9129 ZZ= -60.6526 XY= 0.3412 XZ= -1.9417 YZ= 1.3221 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3365 YY= 0.7016 ZZ= -2.0381 XY= 0.3412 XZ= -1.9417 YZ= 1.3221 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0770 YYY= -6.4684 ZZZ= 5.0118 XYY= 2.1209 XXY= -3.2577 XXZ= 4.4471 XZZ= -1.2277 YZZ= 2.0513 YYZ= 3.0933 XYZ= 2.4026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6458 YYYY= -363.6190 ZZZZ= -288.9815 XXXY= -7.4283 XXXZ= 3.9600 YYYX= -6.3844 YYYZ= -8.9719 ZZZX= 2.2751 ZZZY= -3.2102 XXYY= -256.2866 XXZZ= -242.1484 YYZZ= -107.2042 XXYZ= -5.0655 YYXZ= 1.6708 ZZXY= 1.3643 N-N= 4.848677641155D+02 E-N=-2.446079835585D+03 KE= 6.240328367450D+02 Exact polarizability: 108.107 0.778 88.553 -0.628 2.821 80.911 Approx polarizability: 132.893 -0.449 124.846 -0.200 0.484 122.115 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000331296 -0.000079381 0.000076168 2 14 -0.000217704 -0.000019378 -0.000523617 3 6 -0.000410476 0.000576292 -0.000001340 4 6 0.000502090 0.000145420 0.000561302 5 6 0.000522044 -0.000656836 -0.000393728 6 1 0.000040394 -0.000090500 -0.000115842 7 1 -0.000007594 -0.000006333 -0.000035329 8 1 0.000032395 0.000002798 0.000040971 9 1 0.000024524 0.000057312 0.000068628 10 1 -0.000011456 0.000011174 -0.000020470 11 1 -0.000082085 0.000093461 -0.000046558 12 9 0.000110837 -0.000075018 0.000368462 13 6 -0.000010328 -0.000000433 0.000036923 14 6 0.000000648 -0.000004287 0.000028191 15 1 0.000015981 0.000014808 0.000000526 16 1 -0.000012458 -0.000004895 -0.000013735 17 1 -0.000005157 -0.000001686 -0.000010213 18 1 -0.000008487 -0.000001597 -0.000006796 19 1 0.000015846 0.000014941 0.000001530 20 1 -0.000121844 0.000043258 -0.000006898 21 1 -0.000045873 -0.000019120 -0.000008176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656836 RMS 0.000204037 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0096277935 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.17D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000041 0.000029 -0.000038 Rot= 1.000000 0.000004 0.000003 -0.000001 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034852517 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51962109D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.55D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.68D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.96D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10936 -24.64773 -10.17172 -10.17074 -10.16599 Alpha occ. eigenvalues -- -10.16086 -10.15273 -10.15251 -5.27936 -3.64015 Alpha occ. eigenvalues -- -3.63667 -3.63594 -1.16450 -0.80826 -0.76048 Alpha occ. eigenvalues -- -0.71225 -0.65219 -0.62031 -0.56990 -0.51454 Alpha occ. eigenvalues -- -0.47226 -0.46768 -0.44927 -0.44083 -0.43055 Alpha occ. eigenvalues -- -0.41324 -0.40893 -0.39093 -0.37102 -0.36570 Alpha occ. eigenvalues -- -0.35566 -0.35482 -0.34017 -0.33057 -0.28833 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00751 0.00507 0.01397 0.01888 0.03323 Alpha virt. eigenvalues -- 0.03649 0.04074 0.05094 0.05548 0.05893 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08214 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09912 0.10348 0.10763 0.11361 0.11571 Alpha virt. eigenvalues -- 0.11925 0.12466 0.12825 0.13479 0.14439 Alpha virt. eigenvalues -- 0.14669 0.15240 0.15686 0.16232 0.16394 Alpha virt. eigenvalues -- 0.17198 0.18168 0.20086 0.20545 0.20822 Alpha virt. eigenvalues -- 0.21160 0.22864 0.22947 0.24366 0.24951 Alpha virt. eigenvalues -- 0.25715 0.26275 0.26762 0.28111 0.29533 Alpha virt. eigenvalues -- 0.30331 0.30521 0.30938 0.32902 0.33461 Alpha virt. eigenvalues -- 0.33975 0.35525 0.36195 0.36947 0.37658 Alpha virt. eigenvalues -- 0.39798 0.41174 0.42063 0.42236 0.43497 Alpha virt. eigenvalues -- 0.44420 0.46188 0.46715 0.47224 0.48899 Alpha virt. eigenvalues -- 0.51199 0.51350 0.52145 0.54725 0.55215 Alpha virt. eigenvalues -- 0.55737 0.57300 0.58160 0.60276 0.60985 Alpha virt. eigenvalues -- 0.62159 0.62994 0.63682 0.63860 0.65089 Alpha virt. eigenvalues -- 0.66349 0.67072 0.67325 0.70553 0.70856 Alpha virt. eigenvalues -- 0.71903 0.72301 0.73433 0.74228 0.75119 Alpha virt. eigenvalues -- 0.75437 0.76405 0.77445 0.80256 0.80936 Alpha virt. eigenvalues -- 0.83233 0.85846 0.86598 0.88240 0.89278 Alpha virt. eigenvalues -- 0.92274 0.94068 0.95586 0.97493 0.98443 Alpha virt. eigenvalues -- 1.04025 1.05367 1.06679 1.08592 1.09038 Alpha virt. eigenvalues -- 1.13152 1.14732 1.15523 1.18224 1.18948 Alpha virt. eigenvalues -- 1.23323 1.23909 1.25460 1.27069 1.28442 Alpha virt. eigenvalues -- 1.29400 1.31092 1.33000 1.35500 1.36916 Alpha virt. eigenvalues -- 1.38194 1.38601 1.40000 1.43573 1.44120 Alpha virt. eigenvalues -- 1.46144 1.47698 1.48708 1.51049 1.52509 Alpha virt. eigenvalues -- 1.57123 1.65109 1.68306 1.69492 1.72971 Alpha virt. eigenvalues -- 1.73776 1.77948 1.80032 1.80526 1.82451 Alpha virt. eigenvalues -- 1.84317 1.86681 1.87304 1.88387 1.89952 Alpha virt. eigenvalues -- 1.91681 1.93544 1.98024 1.99901 2.02071 Alpha virt. eigenvalues -- 2.02910 2.07599 2.09242 2.12003 2.14088 Alpha virt. eigenvalues -- 2.16151 2.18119 2.19683 2.21574 2.22874 Alpha virt. eigenvalues -- 2.23729 2.25765 2.27193 2.28579 2.30732 Alpha virt. eigenvalues -- 2.32585 2.33635 2.35029 2.37576 2.38620 Alpha virt. eigenvalues -- 2.39613 2.42710 2.43729 2.46500 2.47287 Alpha virt. eigenvalues -- 2.51835 2.56428 2.57256 2.60929 2.64474 Alpha virt. eigenvalues -- 2.70408 2.73809 2.75539 2.76774 2.78106 Alpha virt. eigenvalues -- 2.80053 2.81068 2.81519 2.83544 2.84867 Alpha virt. eigenvalues -- 2.87098 2.90116 2.91243 2.98255 3.03661 Alpha virt. eigenvalues -- 3.12044 3.20679 3.21905 3.23707 3.26853 Alpha virt. eigenvalues -- 3.27713 3.28691 3.29471 3.33002 3.36068 Alpha virt. eigenvalues -- 3.40604 3.41900 3.44042 3.44720 3.47413 Alpha virt. eigenvalues -- 3.49525 3.51048 3.52586 3.54733 3.55423 Alpha virt. eigenvalues -- 3.55937 3.58775 3.60710 3.60895 3.63591 Alpha virt. eigenvalues -- 3.65330 3.65918 3.69940 3.72948 3.74056 Alpha virt. eigenvalues -- 3.80100 3.81702 3.85860 3.90945 3.93793 Alpha virt. eigenvalues -- 4.18943 4.19726 4.21163 4.23239 4.23797 Alpha virt. eigenvalues -- 4.27853 4.31145 4.39849 4.41725 4.42518 Alpha virt. eigenvalues -- 4.46897 5.97243 6.40399 6.43815 6.49456 Alpha virt. eigenvalues -- 9.10160 9.10304 9.23269 9.27078 9.46416 Alpha virt. eigenvalues -- 11.54716 11.66532 11.74057 23.85343 23.89539 Alpha virt. eigenvalues -- 23.96625 23.99547 24.01471 24.04297 66.89340 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762336 0.238506 0.014314 -0.054189 0.041659 -0.024271 2 Si 0.238506 11.529535 0.298018 -0.063100 -0.042938 0.001723 3 C 0.014314 0.298018 5.730951 0.091370 -0.067187 0.012218 4 C -0.054189 -0.063100 0.091370 5.304291 0.124080 -0.032670 5 C 0.041659 -0.042938 -0.067187 0.124080 5.385146 0.399098 6 H -0.024271 0.001723 0.012218 -0.032670 0.399098 0.609106 7 H -0.081898 0.018635 -0.009870 -0.049626 0.464084 -0.040331 8 H -0.008383 0.014345 -0.070186 0.453573 -0.054563 -0.008876 9 H 0.018857 0.003634 -0.018820 0.396365 -0.042744 -0.000727 10 H -0.015288 -0.006627 0.400837 -0.056357 0.020314 -0.000148 11 H 0.001002 -0.034277 0.383788 -0.018310 0.013555 -0.000187 12 F 0.049246 0.290655 0.017314 -0.008240 -0.025448 -0.000070 13 C -0.030151 0.267975 -0.077718 0.071435 -0.017285 -0.000993 14 C 0.043140 -0.112771 -0.003765 0.004100 -0.016807 -0.000152 15 H -0.001436 -0.002842 -0.000617 -0.000462 -0.000466 0.000001 16 H 0.000496 0.007070 0.000730 0.000309 -0.000076 -0.000000 17 H -0.005028 0.000090 -0.002007 -0.000491 0.001963 0.000007 18 H -0.000498 -0.031457 -0.010952 0.001042 0.001536 0.000008 19 H -0.000872 0.001358 0.007541 -0.006381 -0.001762 0.000031 20 H 0.396600 -0.029222 -0.001251 0.014112 -0.015803 -0.001319 21 H 0.373954 -0.010412 -0.014385 0.013446 -0.035513 -0.012451 7 8 9 10 11 12 1 C -0.081898 -0.008383 0.018857 -0.015288 0.001002 0.049246 2 Si 0.018635 0.014345 0.003634 -0.006627 -0.034277 0.290655 3 C -0.009870 -0.070186 -0.018820 0.400837 0.383788 0.017314 4 C -0.049626 0.453573 0.396365 -0.056357 -0.018310 -0.008240 5 C 0.464084 -0.054563 -0.042744 0.020314 0.013555 -0.025448 6 H -0.040331 -0.008876 -0.000727 -0.000148 -0.000187 -0.000070 7 H 0.588162 0.008006 -0.007905 0.000821 -0.000248 -0.000647 8 H 0.008006 0.604898 -0.040364 0.007644 -0.010911 -0.000154 9 H -0.007905 -0.040364 0.605259 -0.011598 -0.000678 -0.000045 10 H 0.000821 0.007644 -0.011598 0.563089 -0.030098 -0.001537 11 H -0.000248 -0.010911 -0.000678 -0.030098 0.575278 0.000674 12 F -0.000647 -0.000154 -0.000045 -0.001537 0.000674 9.252943 13 C 0.000837 -0.001139 -0.001457 -0.001261 0.001453 -0.023556 14 C -0.000697 -0.000129 0.000349 -0.001713 0.002827 -0.020173 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000030 0.001408 -0.003722 19 H 0.000000 0.000171 0.000022 0.000038 0.000434 0.002366 20 H -0.008486 -0.000139 -0.000179 0.000021 0.000007 -0.002597 21 H 0.007535 0.001022 -0.000135 -0.000137 -0.000177 0.000634 13 14 15 16 17 18 1 C -0.030151 0.043140 -0.001436 0.000496 -0.005028 -0.000498 2 Si 0.267975 -0.112771 -0.002842 0.007070 0.000090 -0.031457 3 C -0.077718 -0.003765 -0.000617 0.000730 -0.002007 -0.010952 4 C 0.071435 0.004100 -0.000462 0.000309 -0.000491 0.001042 5 C -0.017285 -0.016807 -0.000466 -0.000076 0.001963 0.001536 6 H -0.000993 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000697 0.000003 -0.000000 0.000006 0.000003 8 H -0.001139 -0.000129 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001261 -0.001713 0.000006 0.000004 0.000001 0.000030 11 H 0.001453 0.002827 0.000005 -0.000015 0.000015 0.001408 12 F -0.023556 -0.020173 0.003296 -0.000234 -0.000507 -0.003722 13 C 5.538070 0.072787 -0.069275 -0.028815 -0.045767 0.413400 14 C 0.072787 5.339481 0.444914 0.396297 0.415642 -0.026724 15 H -0.069275 0.444914 0.547897 -0.031150 -0.031750 -0.005086 16 H -0.028815 0.396297 -0.031150 0.586919 -0.032754 -0.007438 17 H -0.045767 0.415642 -0.031750 -0.032754 0.577120 0.007488 18 H 0.413400 -0.026724 -0.005086 -0.007438 0.007488 0.572211 19 H 0.377890 -0.039713 0.007423 -0.007834 -0.005890 -0.035210 20 H -0.004156 0.001965 0.000072 0.000009 -0.000201 -0.000100 21 H 0.009808 -0.002935 0.000086 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000872 0.396600 0.373954 2 Si 0.001358 -0.029222 -0.010412 3 C 0.007541 -0.001251 -0.014385 4 C -0.006381 0.014112 0.013446 5 C -0.001762 -0.015803 -0.035513 6 H 0.000031 -0.001319 -0.012451 7 H 0.000000 -0.008486 0.007535 8 H 0.000171 -0.000139 0.001022 9 H 0.000022 -0.000179 -0.000135 10 H 0.000038 0.000021 -0.000137 11 H 0.000434 0.000007 -0.000177 12 F 0.002366 -0.002597 0.000634 13 C 0.377890 -0.004156 0.009808 14 C -0.039713 0.001965 -0.002935 15 H 0.007423 0.000072 0.000086 16 H -0.007834 0.000009 -0.000100 17 H -0.005890 -0.000201 0.000594 18 H -0.035210 -0.000100 -0.000046 19 H 0.579654 0.000100 -0.000067 20 H 0.000100 0.561154 -0.031833 21 H -0.000067 -0.031833 0.578168 Mulliken charges: 1 1 C -0.718098 2 Si 1.662100 3 C -0.680324 4 C -0.184298 5 C -0.130844 6 H 0.100005 7 H 0.111616 8 H 0.105115 9 H 0.100167 10 H 0.131960 11 H 0.114453 12 F -0.530197 13 C -0.452084 14 C -0.495924 15 H 0.139375 16 H 0.116582 17 H 0.121458 18 H 0.124050 19 H 0.120699 20 H 0.121248 21 H 0.122943 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473908 2 Si 1.662100 3 C -0.433911 4 C 0.020984 5 C 0.080776 12 F -0.530197 13 C -0.207335 14 C -0.118509 APT charges: 1 1 C -0.294045 2 Si 1.581148 3 C -0.291068 4 C 0.115238 5 C 0.120460 6 H -0.059777 7 H -0.039963 8 H -0.044901 9 H -0.054512 10 H -0.019695 11 H -0.002916 12 F -0.695791 13 C -0.276856 14 C 0.091142 15 H -0.007589 16 H -0.046744 17 H -0.015149 18 H -0.026029 19 H -0.013826 20 H -0.008545 21 H -0.010582 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313172 2 Si 1.581148 3 C -0.313679 4 C 0.015825 5 C 0.020720 12 F -0.695791 13 C -0.316711 14 C 0.021659 Electronic spatial extent (au): = 1312.4699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3891 Y= 0.5041 Z= -1.7726 Tot= 1.8835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2700 YY= -57.9123 ZZ= -60.6602 XY= 0.3487 XZ= -1.9498 YZ= 1.3268 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3442 YY= 0.7019 ZZ= -2.0461 XY= 0.3487 XZ= -1.9498 YZ= 1.3268 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1010 YYY= -6.4666 ZZZ= 4.9738 XYY= 2.1198 XXY= -3.2834 XXZ= 4.4374 XZZ= -1.2414 YZZ= 2.0642 YYZ= 3.0976 XYZ= 2.4080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2091 YYYY= -363.1597 ZZZZ= -288.9728 XXXY= -7.3667 XXXZ= 3.9716 YYYX= -6.3648 YYYZ= -8.8621 ZZZX= 2.2638 ZZZY= -3.0785 XXYY= -256.1947 XXZZ= -242.0459 YYZZ= -107.1073 XXYZ= -5.0488 YYXZ= 1.6700 ZZXY= 1.3521 N-N= 4.850096277935D+02 E-N=-2.446373558068D+03 KE= 6.240460775569D+02 Exact polarizability: 108.044 0.780 88.467 -0.638 2.791 80.889 Approx polarizability: 132.802 -0.442 124.708 -0.218 0.438 122.089 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333105 0.000080173 -0.000074177 2 14 0.000218119 0.000019214 0.000521518 3 6 0.000415315 -0.000581983 -0.000000146 4 6 -0.000506429 -0.000148759 -0.000566864 5 6 -0.000525628 0.000663858 0.000399453 6 1 -0.000040137 0.000088548 0.000117192 7 1 0.000007583 0.000004987 0.000033904 8 1 -0.000032060 -0.000002386 -0.000042103 9 1 -0.000024312 -0.000058395 -0.000069910 10 1 0.000012120 -0.000012292 0.000018995 11 1 0.000083012 -0.000093008 0.000045984 12 9 -0.000110462 0.000073637 -0.000367200 13 6 0.000009715 0.000001129 -0.000036466 14 6 -0.000000610 0.000005923 -0.000026909 15 1 -0.000016302 -0.000014123 0.000000117 16 1 0.000012812 0.000006864 0.000014351 17 1 0.000004691 0.000002436 0.000011535 18 1 0.000009086 0.000003111 0.000006302 19 1 -0.000015383 -0.000013456 -0.000001629 20 1 0.000120457 -0.000044800 0.000006936 21 1 0.000045307 0.000019321 0.000009117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663858 RMS 0.000205490 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9388649514 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000040 0.000046 -0.000021 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034852374 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51989322D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.59D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64807 -10.17195 -10.17107 -10.16595 Alpha occ. eigenvalues -- -10.16076 -10.15288 -10.15253 -5.27930 -3.64008 Alpha occ. eigenvalues -- -3.63661 -3.63588 -1.16509 -0.80767 -0.76035 Alpha occ. eigenvalues -- -0.71200 -0.65207 -0.62022 -0.57007 -0.51472 Alpha occ. eigenvalues -- -0.47208 -0.46748 -0.44919 -0.44097 -0.43061 Alpha occ. eigenvalues -- -0.41342 -0.40917 -0.39076 -0.37100 -0.36570 Alpha occ. eigenvalues -- -0.35558 -0.35470 -0.34005 -0.33067 -0.28820 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00748 0.00511 0.01397 0.01890 0.03324 Alpha virt. eigenvalues -- 0.03659 0.04072 0.05096 0.05550 0.05895 Alpha virt. eigenvalues -- 0.06266 0.07217 0.08217 0.08563 0.08834 Alpha virt. eigenvalues -- 0.09915 0.10345 0.10760 0.11363 0.11569 Alpha virt. eigenvalues -- 0.11924 0.12470 0.12821 0.13472 0.14441 Alpha virt. eigenvalues -- 0.14673 0.15240 0.15689 0.16230 0.16397 Alpha virt. eigenvalues -- 0.17199 0.18170 0.20068 0.20548 0.20816 Alpha virt. eigenvalues -- 0.21159 0.22873 0.22939 0.24330 0.24929 Alpha virt. eigenvalues -- 0.25712 0.26259 0.26760 0.28087 0.29512 Alpha virt. eigenvalues -- 0.30327 0.30510 0.30922 0.32890 0.33464 Alpha virt. eigenvalues -- 0.33961 0.35517 0.36193 0.36946 0.37659 Alpha virt. eigenvalues -- 0.39796 0.41173 0.42063 0.42232 0.43500 Alpha virt. eigenvalues -- 0.44425 0.46183 0.46716 0.47211 0.48894 Alpha virt. eigenvalues -- 0.51208 0.51339 0.52147 0.54736 0.55199 Alpha virt. eigenvalues -- 0.55701 0.57290 0.58148 0.60256 0.60988 Alpha virt. eigenvalues -- 0.62152 0.63014 0.63681 0.63855 0.65081 Alpha virt. eigenvalues -- 0.66345 0.67079 0.67317 0.70557 0.70847 Alpha virt. eigenvalues -- 0.71904 0.72309 0.73414 0.74243 0.75115 Alpha virt. eigenvalues -- 0.75439 0.76402 0.77449 0.80261 0.80938 Alpha virt. eigenvalues -- 0.83209 0.85861 0.86571 0.88211 0.89268 Alpha virt. eigenvalues -- 0.92207 0.94100 0.95540 0.97441 0.98427 Alpha virt. eigenvalues -- 1.04007 1.05360 1.06649 1.08569 1.09037 Alpha virt. eigenvalues -- 1.13151 1.14707 1.15533 1.18227 1.18934 Alpha virt. eigenvalues -- 1.23324 1.23899 1.25441 1.27053 1.28447 Alpha virt. eigenvalues -- 1.29356 1.31064 1.32939 1.35444 1.36895 Alpha virt. eigenvalues -- 1.38137 1.38582 1.39961 1.43543 1.44062 Alpha virt. eigenvalues -- 1.46122 1.47675 1.48664 1.51034 1.52503 Alpha virt. eigenvalues -- 1.57131 1.65118 1.68278 1.69495 1.72948 Alpha virt. eigenvalues -- 1.73805 1.77964 1.80013 1.80526 1.82438 Alpha virt. eigenvalues -- 1.84268 1.86702 1.87276 1.88350 1.89881 Alpha virt. eigenvalues -- 1.91669 1.93554 1.98004 1.99887 2.02108 Alpha virt. eigenvalues -- 2.02910 2.07564 2.09254 2.12007 2.14071 Alpha virt. eigenvalues -- 2.16130 2.18088 2.19690 2.21545 2.22873 Alpha virt. eigenvalues -- 2.23699 2.25748 2.27132 2.28566 2.30700 Alpha virt. eigenvalues -- 2.32577 2.33641 2.35003 2.37587 2.38647 Alpha virt. eigenvalues -- 2.39588 2.42708 2.43698 2.46496 2.47297 Alpha virt. eigenvalues -- 2.51798 2.56413 2.57197 2.60862 2.64470 Alpha virt. eigenvalues -- 2.70417 2.73795 2.75572 2.76779 2.78108 Alpha virt. eigenvalues -- 2.79963 2.80968 2.81552 2.83522 2.84782 Alpha virt. eigenvalues -- 2.87151 2.90134 2.91202 2.98237 3.03608 Alpha virt. eigenvalues -- 3.12015 3.20653 3.21817 3.23698 3.26731 Alpha virt. eigenvalues -- 3.27643 3.28690 3.29414 3.32958 3.35938 Alpha virt. eigenvalues -- 3.40585 3.41894 3.44034 3.44740 3.47396 Alpha virt. eigenvalues -- 3.49539 3.51074 3.52619 3.54733 3.55529 Alpha virt. eigenvalues -- 3.55906 3.58786 3.60663 3.60857 3.63657 Alpha virt. eigenvalues -- 3.65354 3.65842 3.69898 3.72919 3.73958 Alpha virt. eigenvalues -- 3.80077 3.81728 3.85898 3.90923 3.93740 Alpha virt. eigenvalues -- 4.18888 4.19731 4.21127 4.23240 4.23804 Alpha virt. eigenvalues -- 4.27806 4.31067 4.39603 4.41569 4.42257 Alpha virt. eigenvalues -- 4.46294 5.97226 6.40376 6.43792 6.49419 Alpha virt. eigenvalues -- 9.10139 9.10284 9.23266 9.27061 9.46512 Alpha virt. eigenvalues -- 11.54709 11.66587 11.74061 23.85161 23.89533 Alpha virt. eigenvalues -- 23.96518 23.99474 24.01466 24.04331 66.89341 Alpha virt. eigenvalues -- 141.47472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759498 0.238278 0.013340 -0.053121 0.043891 -0.024342 2 Si 0.238278 11.529304 0.298044 -0.063078 -0.042874 0.001766 3 C 0.013340 0.298044 5.731602 0.090907 -0.066249 0.012236 4 C -0.053121 -0.063078 0.090907 5.302551 0.125048 -0.032608 5 C 0.043891 -0.042874 -0.066249 0.125048 5.381216 0.399081 6 H -0.024342 0.001766 0.012236 -0.032608 0.399081 0.608772 7 H -0.081417 0.018573 -0.009695 -0.049640 0.463748 -0.040265 8 H -0.008378 0.014377 -0.070195 0.453274 -0.054343 -0.008853 9 H 0.018565 0.003646 -0.018691 0.396393 -0.042427 -0.000700 10 H -0.015261 -0.006651 0.400901 -0.056636 0.020349 -0.000149 11 H 0.000984 -0.034314 0.383513 -0.018001 0.013549 -0.000187 12 F 0.049282 0.290501 0.017355 -0.008230 -0.025297 -0.000070 13 C -0.029584 0.267523 -0.077487 0.071212 -0.017416 -0.001002 14 C 0.043034 -0.113155 -0.003933 0.004307 -0.016762 -0.000151 15 H -0.001479 -0.002833 -0.000623 -0.000463 -0.000460 0.000001 16 H 0.000501 0.007077 0.000731 0.000304 -0.000073 -0.000000 17 H -0.004993 0.000169 -0.001993 -0.000478 0.001938 0.000007 18 H -0.000475 -0.031437 -0.010928 0.001080 0.001499 0.000008 19 H -0.000987 0.001553 0.007543 -0.006435 -0.001705 0.000031 20 H 0.396666 -0.029205 -0.001278 0.014107 -0.015852 -0.001294 21 H 0.374043 -0.010432 -0.014290 0.013356 -0.035302 -0.012366 7 8 9 10 11 12 1 C -0.081417 -0.008378 0.018565 -0.015261 0.000984 0.049282 2 Si 0.018573 0.014377 0.003646 -0.006651 -0.034314 0.290501 3 C -0.009695 -0.070195 -0.018691 0.400901 0.383513 0.017355 4 C -0.049640 0.453274 0.396393 -0.056636 -0.018001 -0.008230 5 C 0.463748 -0.054343 -0.042427 0.020349 0.013549 -0.025297 6 H -0.040265 -0.008853 -0.000700 -0.000149 -0.000187 -0.000070 7 H 0.587779 0.007963 -0.007737 0.000817 -0.000246 -0.000650 8 H 0.007963 0.604883 -0.040363 0.007655 -0.010817 -0.000153 9 H -0.007737 -0.040363 0.604738 -0.011528 -0.000696 -0.000046 10 H 0.000817 0.007655 -0.011528 0.563052 -0.030059 -0.001526 11 H -0.000246 -0.010817 -0.000696 -0.030059 0.575113 0.000667 12 F -0.000650 -0.000153 -0.000046 -0.001526 0.000667 9.253388 13 C 0.000833 -0.001175 -0.001447 -0.001321 0.001512 -0.023545 14 C -0.000692 -0.000133 0.000345 -0.001719 0.002823 -0.020276 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003313 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000029 0.001404 -0.003711 19 H 0.000000 0.000174 0.000022 0.000038 0.000433 0.002371 20 H -0.008429 -0.000137 -0.000176 0.000020 0.000007 -0.002603 21 H 0.007467 0.001002 -0.000131 -0.000136 -0.000176 0.000627 13 14 15 16 17 18 1 C -0.029584 0.043034 -0.001479 0.000501 -0.004993 -0.000475 2 Si 0.267523 -0.113155 -0.002833 0.007077 0.000169 -0.031437 3 C -0.077487 -0.003933 -0.000623 0.000731 -0.001993 -0.010928 4 C 0.071212 0.004307 -0.000463 0.000304 -0.000478 0.001080 5 C -0.017416 -0.016762 -0.000460 -0.000073 0.001938 0.001499 6 H -0.001002 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000833 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001175 -0.000133 0.000003 -0.000001 0.000010 0.000057 9 H -0.001447 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001321 -0.001719 0.000006 0.000004 0.000001 0.000029 11 H 0.001512 0.002823 0.000005 -0.000015 0.000015 0.001404 12 F -0.023545 -0.020276 0.003313 -0.000235 -0.000506 -0.003711 13 C 5.537410 0.073511 -0.069359 -0.028790 -0.045750 0.413512 14 C 0.073511 5.339407 0.444923 0.396274 0.415580 -0.026913 15 H -0.069359 0.444923 0.548096 -0.031166 -0.031763 -0.005119 16 H -0.028790 0.396274 -0.031166 0.586919 -0.032740 -0.007450 17 H -0.045750 0.415580 -0.031763 -0.032740 0.577072 0.007487 18 H 0.413512 -0.026913 -0.005119 -0.007450 0.007487 0.572357 19 H 0.377799 -0.039684 0.007427 -0.007806 -0.005851 -0.035211 20 H -0.004211 0.001978 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009853 -0.002909 0.000087 -0.000100 0.000588 -0.000047 19 20 21 1 C -0.000987 0.396666 0.374043 2 Si 0.001553 -0.029205 -0.010432 3 C 0.007543 -0.001278 -0.014290 4 C -0.006435 0.014107 0.013356 5 C -0.001705 -0.015852 -0.035302 6 H 0.000031 -0.001294 -0.012366 7 H 0.000000 -0.008429 0.007467 8 H 0.000174 -0.000137 0.001002 9 H 0.000022 -0.000176 -0.000131 10 H 0.000038 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000176 12 F 0.002371 -0.002603 0.000627 13 C 0.377799 -0.004211 0.009853 14 C -0.039684 0.001978 -0.002909 15 H 0.007427 0.000073 0.000087 16 H -0.007806 0.000009 -0.000100 17 H -0.005851 -0.000202 0.000588 18 H -0.035211 -0.000100 -0.000047 19 H 0.579682 0.000101 -0.000069 20 H 0.000101 0.561032 -0.031833 21 H -0.000069 -0.031833 0.577879 Mulliken charges: 1 1 C -0.718043 2 Si 1.663169 3 C -0.680809 4 C -0.183851 5 C -0.131560 6 H 0.100085 7 H 0.111579 8 H 0.105150 9 H 0.100234 10 H 0.132113 11 H 0.114490 12 F -0.530658 13 C -0.452079 14 C -0.495854 15 H 0.139327 16 H 0.116558 17 H 0.121402 18 H 0.123954 19 H 0.120575 20 H 0.121329 21 H 0.122889 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473825 2 Si 1.663169 3 C -0.434207 4 C 0.021534 5 C 0.080105 12 F -0.530658 13 C -0.207551 14 C -0.118567 APT charges: 1 1 C -0.294278 2 Si 1.581268 3 C -0.291094 4 C 0.115127 5 C 0.120600 6 H -0.059799 7 H -0.039939 8 H -0.044864 9 H -0.054307 10 H -0.019905 11 H -0.002946 12 F -0.695452 13 C -0.276772 14 C 0.091118 15 H -0.007697 16 H -0.046775 17 H -0.015161 18 H -0.026165 19 H -0.013903 20 H -0.008662 21 H -0.010395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313335 2 Si 1.581268 3 C -0.313945 4 C 0.015957 5 C 0.020862 12 F -0.695452 13 C -0.316840 14 C 0.021485 Electronic spatial extent (au): = 1312.7845 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3887 Y= 0.4997 Z= -1.7621 Tot= 1.8724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2790 YY= -57.9139 ZZ= -60.6498 XY= 0.3473 XZ= -1.9352 YZ= 1.3203 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3353 YY= 0.7003 ZZ= -2.0356 XY= 0.3473 XZ= -1.9352 YZ= 1.3203 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0635 YYY= -6.4763 ZZZ= 5.0275 XYY= 2.1355 XXY= -3.3021 XXZ= 4.4267 XZZ= -1.2433 YZZ= 2.0507 YYZ= 3.0919 XYZ= 2.3978 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5295 YYYY= -363.3984 ZZZZ= -288.9525 XXXY= -7.3718 XXXZ= 4.0381 YYYX= -6.3772 YYYZ= -8.9548 ZZZX= 2.2504 ZZZY= -3.1697 XXYY= -256.2938 XXZZ= -242.1025 YYZZ= -107.1384 XXYZ= -5.0442 YYXZ= 1.7004 ZZXY= 1.3292 N-N= 4.849388649514D+02 E-N=-2.446225876211D+03 KE= 6.240389076140D+02 Exact polarizability: 108.090 0.788 88.513 -0.629 2.811 80.900 Approx polarizability: 132.868 -0.423 124.778 -0.196 0.468 122.104 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614365 -0.000463734 0.000103826 2 14 0.000050193 0.000447892 -0.000520359 3 6 0.000214119 -0.000569541 0.000268060 4 6 0.000253750 0.000553037 -0.000121622 5 6 0.000182558 0.000454984 -0.000215473 6 1 -0.000023991 0.000059189 0.000131571 7 1 0.000063273 -0.000116287 -0.000050121 8 1 -0.000096668 -0.000076266 -0.000065064 9 1 0.000024446 0.000063604 0.000164081 10 1 -0.000036757 -0.000069407 -0.000020018 11 1 0.000011410 -0.000007470 -0.000012153 12 9 0.000044471 -0.000133448 0.000308554 13 6 0.000044213 -0.000017541 0.000060227 14 6 -0.000017753 -0.000090904 0.000032075 15 1 0.000023516 0.000042034 0.000005712 16 1 -0.000014011 0.000020511 -0.000017075 17 1 -0.000048814 -0.000021102 -0.000028797 18 1 -0.000053771 -0.000019048 -0.000014286 19 1 0.000026739 0.000040929 0.000008454 20 1 -0.000023069 -0.000022292 -0.000010953 21 1 -0.000009491 -0.000075140 -0.000006640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614365 RMS 0.000196824 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9383420360 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000040 -0.000046 0.000021 Rot= 1.000000 -0.000007 -0.000017 -0.000007 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034852373 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51341751D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.21D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.54D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-13 5.12D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64767 -10.17200 -10.17093 -10.16602 Alpha occ. eigenvalues -- -10.16087 -10.15272 -10.15268 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63663 -3.63590 -1.16446 -0.80782 -0.76053 Alpha occ. eigenvalues -- -0.71207 -0.65213 -0.62032 -0.57005 -0.51448 Alpha occ. eigenvalues -- -0.47205 -0.46754 -0.44930 -0.44083 -0.43044 Alpha occ. eigenvalues -- -0.41317 -0.40891 -0.39098 -0.37101 -0.36559 Alpha occ. eigenvalues -- -0.35568 -0.35474 -0.34012 -0.33070 -0.28835 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00750 0.00506 0.01396 0.01890 0.03327 Alpha virt. eigenvalues -- 0.03654 0.04072 0.05091 0.05546 0.05893 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08212 0.08564 0.08832 Alpha virt. eigenvalues -- 0.09908 0.10348 0.10763 0.11362 0.11570 Alpha virt. eigenvalues -- 0.11923 0.12467 0.12825 0.13473 0.14434 Alpha virt. eigenvalues -- 0.14671 0.15239 0.15683 0.16233 0.16392 Alpha virt. eigenvalues -- 0.17196 0.18165 0.20091 0.20546 0.20795 Alpha virt. eigenvalues -- 0.21162 0.22837 0.22943 0.24371 0.24933 Alpha virt. eigenvalues -- 0.25704 0.26264 0.26759 0.28075 0.29536 Alpha virt. eigenvalues -- 0.30317 0.30517 0.30935 0.32907 0.33443 Alpha virt. eigenvalues -- 0.33976 0.35536 0.36190 0.36938 0.37657 Alpha virt. eigenvalues -- 0.39798 0.41181 0.42059 0.42237 0.43502 Alpha virt. eigenvalues -- 0.44426 0.46193 0.46703 0.47219 0.48912 Alpha virt. eigenvalues -- 0.51196 0.51351 0.52117 0.54706 0.55179 Alpha virt. eigenvalues -- 0.55751 0.57301 0.58153 0.60223 0.60994 Alpha virt. eigenvalues -- 0.62153 0.62980 0.63684 0.63866 0.65066 Alpha virt. eigenvalues -- 0.66342 0.67073 0.67324 0.70543 0.70848 Alpha virt. eigenvalues -- 0.71896 0.72285 0.73415 0.74242 0.75120 Alpha virt. eigenvalues -- 0.75447 0.76411 0.77441 0.80266 0.80928 Alpha virt. eigenvalues -- 0.83233 0.85824 0.86603 0.88247 0.89278 Alpha virt. eigenvalues -- 0.92276 0.94043 0.95530 0.97490 0.98420 Alpha virt. eigenvalues -- 1.04012 1.05320 1.06685 1.08558 1.09044 Alpha virt. eigenvalues -- 1.13095 1.14730 1.15522 1.18229 1.18966 Alpha virt. eigenvalues -- 1.23312 1.23884 1.25453 1.27069 1.28436 Alpha virt. eigenvalues -- 1.29380 1.31090 1.32954 1.35507 1.36858 Alpha virt. eigenvalues -- 1.38139 1.38568 1.39953 1.43570 1.44103 Alpha virt. eigenvalues -- 1.46145 1.47694 1.48691 1.51036 1.52514 Alpha virt. eigenvalues -- 1.57118 1.65103 1.68306 1.69470 1.72979 Alpha virt. eigenvalues -- 1.73759 1.77938 1.80036 1.80552 1.82419 Alpha virt. eigenvalues -- 1.84315 1.86681 1.87275 1.88392 1.89871 Alpha virt. eigenvalues -- 1.91693 1.93572 1.98044 1.99881 2.02027 Alpha virt. eigenvalues -- 2.02906 2.07642 2.09159 2.11998 2.14093 Alpha virt. eigenvalues -- 2.16168 2.18119 2.19677 2.21553 2.22831 Alpha virt. eigenvalues -- 2.23688 2.25755 2.27162 2.28591 2.30686 Alpha virt. eigenvalues -- 2.32583 2.33648 2.35014 2.37574 2.38619 Alpha virt. eigenvalues -- 2.39618 2.42681 2.43702 2.46517 2.47301 Alpha virt. eigenvalues -- 2.51821 2.56410 2.57195 2.60937 2.64467 Alpha virt. eigenvalues -- 2.70411 2.73795 2.75519 2.76773 2.78107 Alpha virt. eigenvalues -- 2.80059 2.80925 2.81532 2.83444 2.84882 Alpha virt. eigenvalues -- 2.87075 2.90107 2.91219 2.98214 3.03593 Alpha virt. eigenvalues -- 3.12045 3.20631 3.21799 3.23716 3.26828 Alpha virt. eigenvalues -- 3.27630 3.28651 3.29505 3.32868 3.36007 Alpha virt. eigenvalues -- 3.40598 3.41875 3.44002 3.44720 3.47422 Alpha virt. eigenvalues -- 3.49589 3.51087 3.52584 3.54708 3.55431 Alpha virt. eigenvalues -- 3.55925 3.58766 3.60697 3.60849 3.63550 Alpha virt. eigenvalues -- 3.65345 3.65883 3.69941 3.72976 3.73957 Alpha virt. eigenvalues -- 3.80095 3.81738 3.85836 3.90931 3.93752 Alpha virt. eigenvalues -- 4.18914 4.19695 4.21162 4.23236 4.23789 Alpha virt. eigenvalues -- 4.27802 4.31120 4.39713 4.41673 4.42196 Alpha virt. eigenvalues -- 4.46447 5.97229 6.40405 6.43821 6.49451 Alpha virt. eigenvalues -- 9.10164 9.10309 9.23275 9.27076 9.46420 Alpha virt. eigenvalues -- 11.54717 11.66532 11.74020 23.85203 23.89533 Alpha virt. eigenvalues -- 23.96534 23.99484 24.01479 24.04317 66.89348 Alpha virt. eigenvalues -- 141.47450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762773 0.239188 0.014982 -0.054304 0.040584 -0.024051 2 Si 0.239188 11.529258 0.297396 -0.063458 -0.042764 0.001710 3 C 0.014982 0.297396 5.727605 0.094694 -0.067721 0.012081 4 C -0.054304 -0.063458 0.094694 5.299653 0.125639 -0.032622 5 C 0.040584 -0.042764 -0.067721 0.125639 5.385127 0.399216 6 H -0.024051 0.001710 0.012081 -0.032622 0.399216 0.608507 7 H -0.082091 0.018671 -0.009938 -0.049432 0.463987 -0.040351 8 H -0.008094 0.014243 -0.069856 0.453519 -0.054751 -0.008686 9 H 0.018986 0.003689 -0.019071 0.396431 -0.042816 -0.000697 10 H -0.015226 -0.006530 0.400717 -0.055930 0.020068 -0.000145 11 H 0.000927 -0.034112 0.383878 -0.018499 0.013654 -0.000184 12 F 0.049206 0.290434 0.017253 -0.008148 -0.025444 -0.000070 13 C -0.030526 0.268456 -0.077318 0.070831 -0.016833 -0.000994 14 C 0.043028 -0.112337 -0.003529 0.003944 -0.016788 -0.000152 15 H -0.001413 -0.002870 -0.000619 -0.000453 -0.000475 0.000001 16 H 0.000498 0.007052 0.000727 0.000310 -0.000079 -0.000000 17 H -0.005050 0.000058 -0.002010 -0.000501 0.001987 0.000007 18 H -0.000519 -0.031421 -0.010914 0.000987 0.001557 0.000008 19 H -0.000809 0.001125 0.007450 -0.006230 -0.001833 0.000031 20 H 0.396251 -0.029388 -0.001289 0.014196 -0.015476 -0.001343 21 H 0.373954 -0.010564 -0.014296 0.013398 -0.035594 -0.012370 7 8 9 10 11 12 1 C -0.082091 -0.008094 0.018986 -0.015226 0.000927 0.049206 2 Si 0.018671 0.014243 0.003689 -0.006530 -0.034112 0.290434 3 C -0.009938 -0.069856 -0.019071 0.400717 0.383878 0.017253 4 C -0.049432 0.453519 0.396431 -0.055930 -0.018499 -0.008148 5 C 0.463987 -0.054751 -0.042816 0.020068 0.013654 -0.025444 6 H -0.040351 -0.008686 -0.000697 -0.000145 -0.000184 -0.000070 7 H 0.588252 0.007970 -0.007932 0.000811 -0.000245 -0.000653 8 H 0.007970 0.604362 -0.040299 0.007572 -0.010793 -0.000155 9 H -0.007932 -0.040299 0.605161 -0.011551 -0.000642 -0.000045 10 H 0.000811 0.007572 -0.011551 0.563035 -0.030119 -0.001568 11 H -0.000245 -0.010793 -0.000642 -0.030119 0.575129 0.000671 12 F -0.000653 -0.000155 -0.000045 -0.001568 0.000671 9.253016 13 C 0.000846 -0.001082 -0.001460 -0.001198 0.001423 -0.023460 14 C -0.000692 -0.000111 0.000351 -0.001710 0.002824 -0.020097 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003282 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000058 -0.000001 0.000028 0.001413 -0.003734 19 H 0.000001 0.000167 0.000022 0.000036 0.000433 0.002362 20 H -0.008471 -0.000142 -0.000180 0.000021 0.000007 -0.002598 21 H 0.007558 0.001022 -0.000137 -0.000136 -0.000177 0.000633 13 14 15 16 17 18 1 C -0.030526 0.043028 -0.001413 0.000498 -0.005050 -0.000519 2 Si 0.268456 -0.112337 -0.002870 0.007052 0.000058 -0.031421 3 C -0.077318 -0.003529 -0.000619 0.000727 -0.002010 -0.010914 4 C 0.070831 0.003944 -0.000453 0.000310 -0.000501 0.000987 5 C -0.016833 -0.016788 -0.000475 -0.000079 0.001987 0.001557 6 H -0.000994 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000846 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001082 -0.000111 0.000003 -0.000001 0.000010 0.000058 9 H -0.001460 0.000351 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001198 -0.001710 0.000006 0.000004 0.000001 0.000028 11 H 0.001423 0.002824 0.000005 -0.000015 0.000015 0.001413 12 F -0.023460 -0.020097 0.003282 -0.000234 -0.000510 -0.003734 13 C 5.538407 0.072068 -0.069295 -0.028754 -0.045831 0.413300 14 C 0.072068 5.339438 0.444998 0.396282 0.415698 -0.026623 15 H -0.069295 0.444998 0.547849 -0.031145 -0.031759 -0.005071 16 H -0.028754 0.396282 -0.031145 0.586885 -0.032763 -0.007427 17 H -0.045831 0.415698 -0.031759 -0.032763 0.577209 0.007490 18 H 0.413300 -0.026623 -0.005071 -0.007427 0.007490 0.572139 19 H 0.377999 -0.039580 0.007420 -0.007843 -0.005916 -0.035215 20 H -0.004136 0.001965 0.000072 0.000009 -0.000204 -0.000101 21 H 0.009791 -0.002921 0.000086 -0.000100 0.000600 -0.000046 19 20 21 1 C -0.000809 0.396251 0.373954 2 Si 0.001125 -0.029388 -0.010564 3 C 0.007450 -0.001289 -0.014296 4 C -0.006230 0.014196 0.013398 5 C -0.001833 -0.015476 -0.035594 6 H 0.000031 -0.001343 -0.012370 7 H 0.000001 -0.008471 0.007558 8 H 0.000167 -0.000142 0.001022 9 H 0.000022 -0.000180 -0.000137 10 H 0.000036 0.000021 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002362 -0.002598 0.000633 13 C 0.377999 -0.004136 0.009791 14 C -0.039580 0.001965 -0.002921 15 H 0.007420 0.000072 0.000086 16 H -0.007843 0.000009 -0.000100 17 H -0.005916 -0.000204 0.000600 18 H -0.035215 -0.000101 -0.000046 19 H 0.579571 0.000100 -0.000064 20 H 0.000100 0.561082 -0.031798 21 H -0.000064 -0.031798 0.578086 Mulliken charges: 1 1 C -0.718293 2 Si 1.662165 3 C -0.680222 4 C -0.184024 5 C -0.131243 6 H 0.100103 7 H 0.111698 8 H 0.105043 9 H 0.100192 10 H 0.131813 11 H 0.114409 12 F -0.530142 13 C -0.452234 14 C -0.496055 15 H 0.139370 16 H 0.116596 17 H 0.121464 18 H 0.124088 19 H 0.120773 20 H 0.121423 21 H 0.123074 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473796 2 Si 1.662165 3 C -0.434001 4 C 0.021211 5 C 0.080558 12 F -0.530142 13 C -0.207372 14 C -0.118624 APT charges: 1 1 C -0.294064 2 Si 1.581051 3 C -0.291278 4 C 0.115403 5 C 0.120327 6 H -0.059424 7 H -0.039917 8 H -0.044844 9 H -0.054658 10 H -0.019647 11 H -0.002885 12 F -0.695848 13 C -0.276853 14 C 0.091158 15 H -0.007578 16 H -0.046729 17 H -0.015179 18 H -0.025970 19 H -0.013771 20 H -0.008663 21 H -0.010630 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313358 2 Si 1.581051 3 C -0.313810 4 C 0.015901 5 C 0.020986 12 F -0.695848 13 C -0.316595 14 C 0.021672 Electronic spatial extent (au): = 1312.7218 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3868 Y= 0.5089 Z= -1.7717 Tot= 1.8835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2692 YY= -57.9113 ZZ= -60.6630 XY= 0.3426 XZ= -1.9562 YZ= 1.3287 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3454 YY= 0.7032 ZZ= -2.0485 XY= 0.3426 XZ= -1.9562 YZ= 1.3287 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1151 YYY= -6.4586 ZZZ= 4.9582 XYY= 2.1053 XXY= -3.2389 XXZ= 4.4579 XZZ= -1.2257 YZZ= 2.0647 YYZ= 3.0991 XYZ= 2.4128 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3275 YYYY= -363.3805 ZZZZ= -289.0021 XXXY= -7.4233 XXXZ= 3.8935 YYYX= -6.3719 YYYZ= -8.8791 ZZZX= 2.2885 ZZZY= -3.1188 XXYY= -256.1879 XXZZ= -242.0920 YYZZ= -107.1731 XXYZ= -5.0699 YYXZ= 1.6405 ZZXY= 1.3872 N-N= 4.849383420360D+02 E-N=-2.446227093979D+03 KE= 6.240399494129D+02 Exact polarizability: 108.061 0.770 88.507 -0.637 2.801 80.900 Approx polarizability: 132.828 -0.469 124.776 -0.222 0.454 122.100 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619747 0.000464580 -0.000102914 2 14 -0.000050395 -0.000448085 0.000518509 3 6 -0.000210846 0.000566674 -0.000269006 4 6 -0.000259385 -0.000552536 0.000116474 5 6 -0.000191908 -0.000454483 0.000218479 6 1 0.000026005 -0.000063630 -0.000129268 7 1 -0.000062820 0.000116362 0.000045601 8 1 0.000095468 0.000074867 0.000068784 9 1 -0.000019701 -0.000062943 -0.000166078 10 1 0.000037474 0.000068336 0.000018459 11 1 -0.000010471 0.000007838 0.000011044 12 9 -0.000044142 0.000132275 -0.000307507 13 6 -0.000044801 0.000017531 -0.000060150 14 6 0.000017992 0.000093021 -0.000030437 15 1 -0.000024003 -0.000041177 -0.000005455 16 1 0.000014227 -0.000018534 0.000017750 17 1 0.000048566 0.000021384 0.000030197 18 1 0.000054134 0.000021145 0.000013740 19 1 -0.000026191 -0.000039576 -0.000008305 20 1 0.000022242 0.000021620 0.000012367 21 1 0.000008808 0.000075331 0.000007716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619747 RMS 0.000197063 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9289702573 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000068 0.000011 -0.000014 Rot= 1.000000 0.000010 -0.000001 0.000004 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034851556 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52242472D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.21D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64786 -10.17193 -10.17099 -10.16598 Alpha occ. eigenvalues -- -10.16080 -10.15279 -10.15255 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16476 -0.80771 -0.76043 Alpha occ. eigenvalues -- -0.71206 -0.65202 -0.62025 -0.56997 -0.51460 Alpha occ. eigenvalues -- -0.47202 -0.46765 -0.44923 -0.44090 -0.43046 Alpha occ. eigenvalues -- -0.41329 -0.40905 -0.39079 -0.37093 -0.36568 Alpha occ. eigenvalues -- -0.35562 -0.35469 -0.33996 -0.33086 -0.28821 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01398 0.01889 0.03321 Alpha virt. eigenvalues -- 0.03653 0.04069 0.05095 0.05548 0.05895 Alpha virt. eigenvalues -- 0.06269 0.07217 0.08215 0.08564 0.08830 Alpha virt. eigenvalues -- 0.09910 0.10346 0.10765 0.11365 0.11572 Alpha virt. eigenvalues -- 0.11925 0.12470 0.12824 0.13470 0.14437 Alpha virt. eigenvalues -- 0.14674 0.15247 0.15687 0.16233 0.16388 Alpha virt. eigenvalues -- 0.17196 0.18168 0.20071 0.20545 0.20808 Alpha virt. eigenvalues -- 0.21159 0.22880 0.22941 0.24350 0.24915 Alpha virt. eigenvalues -- 0.25707 0.26271 0.26764 0.28082 0.29538 Alpha virt. eigenvalues -- 0.30312 0.30524 0.30941 0.32914 0.33435 Alpha virt. eigenvalues -- 0.33956 0.35525 0.36190 0.36946 0.37664 Alpha virt. eigenvalues -- 0.39798 0.41178 0.42065 0.42232 0.43518 Alpha virt. eigenvalues -- 0.44430 0.46185 0.46718 0.47221 0.48905 Alpha virt. eigenvalues -- 0.51181 0.51344 0.52147 0.54717 0.55189 Alpha virt. eigenvalues -- 0.55717 0.57291 0.58156 0.60231 0.60982 Alpha virt. eigenvalues -- 0.62176 0.63002 0.63677 0.63863 0.65083 Alpha virt. eigenvalues -- 0.66356 0.67075 0.67319 0.70543 0.70853 Alpha virt. eigenvalues -- 0.71902 0.72282 0.73423 0.74230 0.75116 Alpha virt. eigenvalues -- 0.75436 0.76401 0.77452 0.80239 0.80933 Alpha virt. eigenvalues -- 0.83226 0.85845 0.86572 0.88188 0.89261 Alpha virt. eigenvalues -- 0.92291 0.94089 0.95563 0.97477 0.98415 Alpha virt. eigenvalues -- 1.04018 1.05347 1.06679 1.08583 1.09038 Alpha virt. eigenvalues -- 1.13073 1.14713 1.15514 1.18226 1.18937 Alpha virt. eigenvalues -- 1.23316 1.23883 1.25467 1.27053 1.28441 Alpha virt. eigenvalues -- 1.29362 1.31078 1.32951 1.35490 1.36872 Alpha virt. eigenvalues -- 1.38163 1.38618 1.39974 1.43559 1.44119 Alpha virt. eigenvalues -- 1.46125 1.47690 1.48681 1.51037 1.52508 Alpha virt. eigenvalues -- 1.57105 1.65104 1.68283 1.69461 1.73002 Alpha virt. eigenvalues -- 1.73844 1.77964 1.80095 1.80564 1.82462 Alpha virt. eigenvalues -- 1.84272 1.86628 1.87261 1.88335 1.89837 Alpha virt. eigenvalues -- 1.91722 1.93544 1.98018 1.99887 2.02003 Alpha virt. eigenvalues -- 2.02911 2.07577 2.09179 2.12003 2.14084 Alpha virt. eigenvalues -- 2.16147 2.18043 2.19693 2.21565 2.22856 Alpha virt. eigenvalues -- 2.23728 2.25744 2.27174 2.28571 2.30673 Alpha virt. eigenvalues -- 2.32587 2.33640 2.35009 2.37581 2.38633 Alpha virt. eigenvalues -- 2.39633 2.42694 2.43751 2.46514 2.47288 Alpha virt. eigenvalues -- 2.51743 2.56481 2.57217 2.60874 2.64463 Alpha virt. eigenvalues -- 2.70417 2.73770 2.75493 2.76759 2.78121 Alpha virt. eigenvalues -- 2.80015 2.80954 2.81587 2.83439 2.84825 Alpha virt. eigenvalues -- 2.87122 2.90139 2.91241 2.98199 3.03644 Alpha virt. eigenvalues -- 3.12038 3.20638 3.21776 3.23698 3.26749 Alpha virt. eigenvalues -- 3.27588 3.28658 3.29401 3.32918 3.35978 Alpha virt. eigenvalues -- 3.40611 3.41893 3.44007 3.44698 3.47352 Alpha virt. eigenvalues -- 3.49555 3.51067 3.52616 3.54772 3.55467 Alpha virt. eigenvalues -- 3.55928 3.58801 3.60698 3.60863 3.63618 Alpha virt. eigenvalues -- 3.65350 3.65890 3.69961 3.73034 3.74014 Alpha virt. eigenvalues -- 3.80099 3.81633 3.85881 3.90892 3.93788 Alpha virt. eigenvalues -- 4.18853 4.19720 4.21158 4.23245 4.23798 Alpha virt. eigenvalues -- 4.27871 4.31171 4.39697 4.41632 4.42264 Alpha virt. eigenvalues -- 4.46320 5.97185 6.40393 6.43811 6.49433 Alpha virt. eigenvalues -- 9.10153 9.10299 9.23267 9.27074 9.46465 Alpha virt. eigenvalues -- 11.54712 11.66564 11.74043 23.85196 23.89536 Alpha virt. eigenvalues -- 23.96540 23.99448 24.01464 24.04307 66.89349 Alpha virt. eigenvalues -- 141.47428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759869 0.239257 0.014203 -0.054252 0.042330 -0.024461 2 Si 0.239257 11.529465 0.298353 -0.063856 -0.043178 0.001792 3 C 0.014203 0.298353 5.726429 0.093819 -0.066811 0.012085 4 C -0.054252 -0.063856 0.093819 5.299467 0.127122 -0.032462 5 C 0.042330 -0.043178 -0.066811 0.127122 5.382118 0.399128 6 H -0.024461 0.001792 0.012085 -0.032462 0.399128 0.608916 7 H -0.081136 0.018502 -0.009796 -0.049192 0.463377 -0.040281 8 H -0.008113 0.014211 -0.069728 0.453287 -0.054425 -0.008832 9 H 0.018717 0.003789 -0.019205 0.396301 -0.042457 -0.000675 10 H -0.015315 -0.006406 0.400972 -0.056167 0.020039 -0.000147 11 H 0.000932 -0.034328 0.383595 -0.018129 0.013600 -0.000187 12 F 0.049441 0.290386 0.017448 -0.008291 -0.025478 -0.000070 13 C -0.030443 0.267942 -0.077032 0.070928 -0.017244 -0.001006 14 C 0.043238 -0.112811 -0.003873 0.004055 -0.016767 -0.000149 15 H -0.001467 -0.002854 -0.000623 -0.000453 -0.000466 0.000001 16 H 0.000494 0.007073 0.000726 0.000308 -0.000076 -0.000000 17 H -0.004983 0.000124 -0.001987 -0.000491 0.001954 0.000007 18 H -0.000468 -0.031441 -0.010913 0.001040 0.001526 0.000008 19 H -0.000906 0.001316 0.007534 -0.006294 -0.001794 0.000031 20 H 0.396193 -0.029331 -0.001312 0.014093 -0.015306 -0.001299 21 H 0.374536 -0.010472 -0.014406 0.013337 -0.035549 -0.012495 7 8 9 10 11 12 1 C -0.081136 -0.008113 0.018717 -0.015315 0.000932 0.049441 2 Si 0.018502 0.014211 0.003789 -0.006406 -0.034328 0.290386 3 C -0.009796 -0.069728 -0.019205 0.400972 0.383595 0.017448 4 C -0.049192 0.453287 0.396301 -0.056167 -0.018129 -0.008291 5 C 0.463377 -0.054425 -0.042457 0.020039 0.013600 -0.025478 6 H -0.040281 -0.008832 -0.000675 -0.000147 -0.000187 -0.000070 7 H 0.587751 0.007922 -0.007889 0.000808 -0.000245 -0.000642 8 H 0.007922 0.604351 -0.040304 0.007606 -0.010769 -0.000154 9 H -0.007889 -0.040304 0.605310 -0.011667 -0.000639 -0.000046 10 H 0.000808 0.007606 -0.011667 0.563383 -0.030134 -0.001573 11 H -0.000245 -0.010769 -0.000639 -0.030134 0.575297 0.000673 12 F -0.000642 -0.000154 -0.000046 -0.001573 0.000673 9.253103 13 C 0.000846 -0.001085 -0.001462 -0.001251 0.001466 -0.023556 14 C -0.000689 -0.000111 0.000349 -0.001702 0.002849 -0.020188 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000009 0.000000 0.000001 0.000015 -0.000505 18 H 0.000003 0.000056 -0.000001 0.000029 0.001407 -0.003717 19 H 0.000000 0.000167 0.000022 0.000036 0.000431 0.002366 20 H -0.008427 -0.000140 -0.000179 0.000021 0.000007 -0.002599 21 H 0.007492 0.001003 -0.000133 -0.000134 -0.000175 0.000626 13 14 15 16 17 18 1 C -0.030443 0.043238 -0.001467 0.000494 -0.004983 -0.000468 2 Si 0.267942 -0.112811 -0.002854 0.007073 0.000124 -0.031441 3 C -0.077032 -0.003873 -0.000623 0.000726 -0.001987 -0.010913 4 C 0.070928 0.004055 -0.000453 0.000308 -0.000491 0.001040 5 C -0.017244 -0.016767 -0.000466 -0.000076 0.001954 0.001526 6 H -0.001006 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000846 -0.000689 0.000003 -0.000000 0.000006 0.000003 8 H -0.001085 -0.000111 0.000003 -0.000001 0.000009 0.000056 9 H -0.001462 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001251 -0.001702 0.000006 0.000004 0.000001 0.000029 11 H 0.001466 0.002849 0.000005 -0.000015 0.000015 0.001407 12 F -0.023556 -0.020188 0.003298 -0.000234 -0.000505 -0.003717 13 C 5.537934 0.072872 -0.069288 -0.028922 -0.045701 0.413499 14 C 0.072872 5.339823 0.444898 0.396399 0.415562 -0.026882 15 H -0.069288 0.444898 0.547985 -0.031165 -0.031752 -0.005101 16 H -0.028922 0.396399 -0.031165 0.586936 -0.032740 -0.007457 17 H -0.045701 0.415562 -0.031752 -0.032740 0.577042 0.007485 18 H 0.413499 -0.026882 -0.005101 -0.007457 0.007485 0.572292 19 H 0.377945 -0.039686 0.007426 -0.007827 -0.005870 -0.035226 20 H -0.004178 0.001961 0.000073 0.000009 -0.000205 -0.000101 21 H 0.009775 -0.002823 0.000086 -0.000099 0.000579 -0.000047 19 20 21 1 C -0.000906 0.396193 0.374536 2 Si 0.001316 -0.029331 -0.010472 3 C 0.007534 -0.001312 -0.014406 4 C -0.006294 0.014093 0.013337 5 C -0.001794 -0.015306 -0.035549 6 H 0.000031 -0.001299 -0.012495 7 H 0.000000 -0.008427 0.007492 8 H 0.000167 -0.000140 0.001003 9 H 0.000022 -0.000179 -0.000133 10 H 0.000036 0.000021 -0.000134 11 H 0.000431 0.000007 -0.000175 12 F 0.002366 -0.002599 0.000626 13 C 0.377945 -0.004178 0.009775 14 C -0.039686 0.001961 -0.002823 15 H 0.007426 0.000073 0.000086 16 H -0.007827 0.000009 -0.000099 17 H -0.005870 -0.000205 0.000579 18 H -0.035226 -0.000101 -0.000047 19 H 0.579656 0.000101 -0.000061 20 H 0.000101 0.561074 -0.031846 21 H -0.000061 -0.031846 0.577946 Mulliken charges: 1 1 C -0.717667 2 Si 1.662468 3 C -0.679477 4 C -0.184171 5 C -0.131645 6 H 0.100094 7 H 0.111586 8 H 0.105046 9 H 0.100170 10 H 0.131591 11 H 0.114343 12 F -0.530288 13 C -0.452038 14 C -0.496326 15 H 0.139382 16 H 0.116590 17 H 0.121449 18 H 0.124007 19 H 0.120634 20 H 0.121389 21 H 0.122862 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473416 2 Si 1.662468 3 C -0.433543 4 C 0.021045 5 C 0.080035 12 F -0.530288 13 C -0.207397 14 C -0.118905 APT charges: 1 1 C -0.294244 2 Si 1.581328 3 C -0.291133 4 C 0.115225 5 C 0.120441 6 H -0.059763 7 H -0.039802 8 H -0.044726 9 H -0.054639 10 H -0.019675 11 H -0.003032 12 F -0.695699 13 C -0.276935 14 C 0.091166 15 H -0.007656 16 H -0.046762 17 H -0.015134 18 H -0.026072 19 H -0.013841 20 H -0.008748 21 H -0.010297 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313288 2 Si 1.581328 3 C -0.313840 4 C 0.015859 5 C 0.020875 12 F -0.695699 13 C -0.316848 14 C 0.021614 Electronic spatial extent (au): = 1312.7911 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3879 Y= 0.5060 Z= -1.7671 Tot= 1.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2721 YY= -57.9120 ZZ= -60.6543 XY= 0.3463 XZ= -1.9478 YZ= 1.3202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3407 YY= 0.7008 ZZ= -2.0415 XY= 0.3463 XZ= -1.9478 YZ= 1.3202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1192 YYY= -6.4591 ZZZ= 4.9901 XYY= 2.1234 XXY= -3.2967 XXZ= 4.4648 XZZ= -1.2404 YZZ= 2.0689 YYZ= 3.0804 XYZ= 2.4331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6234 YYYY= -363.3943 ZZZZ= -288.9588 XXXY= -7.3555 XXXZ= 3.8561 YYYX= -6.3486 YYYZ= -8.9544 ZZZX= 2.2875 ZZZY= -3.1485 XXYY= -256.2418 XXZZ= -242.0712 YYZZ= -107.1739 XXYZ= -5.1003 YYXZ= 1.6881 ZZXY= 1.3193 N-N= 4.849289702573D+02 E-N=-2.446208426070D+03 KE= 6.240395033892D+02 Exact polarizability: 108.078 0.779 88.517 -0.630 2.807 80.894 Approx polarizability: 132.848 -0.445 124.789 -0.204 0.466 122.082 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037144 -0.000072559 0.000204718 2 14 -0.000099799 -0.000110446 -0.000018047 3 6 0.000176297 0.000030677 -0.000144315 4 6 -0.000415562 -0.000035274 0.000416849 5 6 -0.000119144 0.000198618 -0.000521471 6 1 -0.000116851 -0.000006312 0.000134028 7 1 0.000180683 -0.000063227 -0.000005350 8 1 0.000180051 -0.000025803 0.000058073 9 1 -0.000065370 0.000057990 -0.000161228 10 1 0.000257089 -0.000011379 0.000075091 11 1 -0.000123258 0.000013259 -0.000051894 12 9 0.000015270 0.000074588 0.000024932 13 6 0.000032394 0.000034058 -0.000020214 14 6 0.000044825 -0.000068983 -0.000012803 15 1 -0.000001317 0.000024115 0.000007523 16 1 0.000012455 0.000036557 0.000005837 17 1 -0.000043849 -0.000019105 -0.000010777 18 1 -0.000049143 -0.000015115 0.000004519 19 1 0.000014004 0.000005626 -0.000004123 20 1 -0.000140664 0.000057801 0.000007477 21 1 0.000224745 -0.000105086 0.000011177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521471 RMS 0.000134153 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9481019180 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000068 -0.000011 0.000014 Rot= 1.000000 -0.000010 0.000001 -0.000004 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034851568 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51092058D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.16D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64789 -10.17201 -10.17101 -10.16598 Alpha occ. eigenvalues -- -10.16082 -10.15281 -10.15265 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16479 -0.80777 -0.76044 Alpha occ. eigenvalues -- -0.71200 -0.65217 -0.62028 -0.57016 -0.51460 Alpha occ. eigenvalues -- -0.47211 -0.46737 -0.44925 -0.44090 -0.43058 Alpha occ. eigenvalues -- -0.41331 -0.40903 -0.39094 -0.37108 -0.36561 Alpha occ. eigenvalues -- -0.35565 -0.35476 -0.34021 -0.33052 -0.28834 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01396 0.01891 0.03330 Alpha virt. eigenvalues -- 0.03661 0.04075 0.05093 0.05547 0.05894 Alpha virt. eigenvalues -- 0.06263 0.07219 0.08214 0.08563 0.08835 Alpha virt. eigenvalues -- 0.09913 0.10347 0.10758 0.11359 0.11567 Alpha virt. eigenvalues -- 0.11921 0.12467 0.12822 0.13475 0.14439 Alpha virt. eigenvalues -- 0.14670 0.15232 0.15684 0.16230 0.16401 Alpha virt. eigenvalues -- 0.17199 0.18168 0.20089 0.20549 0.20803 Alpha virt. eigenvalues -- 0.21162 0.22829 0.22942 0.24351 0.24947 Alpha virt. eigenvalues -- 0.25710 0.26253 0.26755 0.28081 0.29510 Alpha virt. eigenvalues -- 0.30331 0.30503 0.30915 0.32883 0.33471 Alpha virt. eigenvalues -- 0.33982 0.35528 0.36193 0.36938 0.37651 Alpha virt. eigenvalues -- 0.39795 0.41175 0.42057 0.42238 0.43484 Alpha virt. eigenvalues -- 0.44421 0.46192 0.46701 0.47209 0.48901 Alpha virt. eigenvalues -- 0.51223 0.51348 0.52117 0.54725 0.55189 Alpha virt. eigenvalues -- 0.55734 0.57300 0.58145 0.60249 0.61000 Alpha virt. eigenvalues -- 0.62129 0.62992 0.63688 0.63858 0.65063 Alpha virt. eigenvalues -- 0.66331 0.67077 0.67322 0.70557 0.70841 Alpha virt. eigenvalues -- 0.71898 0.72312 0.73405 0.74257 0.75119 Alpha virt. eigenvalues -- 0.75450 0.76412 0.77438 0.80286 0.80934 Alpha virt. eigenvalues -- 0.83216 0.85840 0.86601 0.88271 0.89284 Alpha virt. eigenvalues -- 0.92193 0.94054 0.95507 0.97453 0.98432 Alpha virt. eigenvalues -- 1.04001 1.05331 1.06655 1.08544 1.09043 Alpha virt. eigenvalues -- 1.13175 1.14723 1.15543 1.18230 1.18964 Alpha virt. eigenvalues -- 1.23319 1.23901 1.25426 1.27070 1.28442 Alpha virt. eigenvalues -- 1.29374 1.31075 1.32942 1.35462 1.36880 Alpha virt. eigenvalues -- 1.38109 1.38536 1.39940 1.43553 1.44046 Alpha virt. eigenvalues -- 1.46141 1.47679 1.48673 1.51033 1.52509 Alpha virt. eigenvalues -- 1.57144 1.65116 1.68301 1.69504 1.72920 Alpha virt. eigenvalues -- 1.73722 1.77940 1.79949 1.80516 1.82394 Alpha virt. eigenvalues -- 1.84310 1.86744 1.87300 1.88410 1.89915 Alpha virt. eigenvalues -- 1.91643 1.93582 1.98030 1.99881 2.02132 Alpha virt. eigenvalues -- 2.02905 2.07628 2.09236 2.12002 2.14079 Alpha virt. eigenvalues -- 2.16150 2.18164 2.19673 2.21532 2.22847 Alpha virt. eigenvalues -- 2.23658 2.25759 2.27120 2.28586 2.30711 Alpha virt. eigenvalues -- 2.32573 2.33648 2.35007 2.37579 2.38633 Alpha virt. eigenvalues -- 2.39572 2.42696 2.43645 2.46499 2.47311 Alpha virt. eigenvalues -- 2.51877 2.56340 2.57177 2.60923 2.64474 Alpha virt. eigenvalues -- 2.70410 2.73819 2.75597 2.76794 2.78095 Alpha virt. eigenvalues -- 2.80009 2.80940 2.81499 2.83525 2.84839 Alpha virt. eigenvalues -- 2.87104 2.90097 2.91182 2.98252 3.03557 Alpha virt. eigenvalues -- 3.12022 3.20650 3.21837 3.23716 3.26805 Alpha virt. eigenvalues -- 3.27677 3.28683 3.29524 3.32909 3.35966 Alpha virt. eigenvalues -- 3.40574 3.41876 3.44031 3.44765 3.47469 Alpha virt. eigenvalues -- 3.49576 3.51091 3.52589 3.54668 3.55491 Alpha virt. eigenvalues -- 3.55904 3.58751 3.60662 3.60841 3.63591 Alpha virt. eigenvalues -- 3.65346 3.65837 3.69878 3.72861 3.73899 Alpha virt. eigenvalues -- 3.80073 3.81834 3.85853 3.90961 3.93703 Alpha virt. eigenvalues -- 4.18948 4.19706 4.21131 4.23230 4.23795 Alpha virt. eigenvalues -- 4.27735 4.31014 4.39644 4.41639 4.42146 Alpha virt. eigenvalues -- 4.46411 5.97271 6.40388 6.43802 6.49437 Alpha virt. eigenvalues -- 9.10150 9.10293 9.23273 9.27063 9.46468 Alpha virt. eigenvalues -- 11.54713 11.66555 11.74038 23.85168 23.89530 Alpha virt. eigenvalues -- 23.96511 23.99509 24.01480 24.04339 66.89339 Alpha virt. eigenvalues -- 141.47494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762382 0.238226 0.014119 -0.053173 0.042154 -0.023935 2 Si 0.238226 11.529100 0.297078 -0.062678 -0.042473 0.001686 3 C 0.014119 0.297078 5.732811 0.091770 -0.067151 0.012230 4 C -0.053173 -0.062678 0.091770 5.302761 0.123554 -0.032765 5 C 0.042154 -0.042473 -0.067151 0.123554 5.384233 0.399165 6 H -0.023935 0.001686 0.012230 -0.032765 0.399165 0.608366 7 H -0.082372 0.018741 -0.009837 -0.049883 0.464359 -0.040335 8 H -0.008360 0.014408 -0.070325 0.453506 -0.054669 -0.008706 9 H 0.018831 0.003547 -0.018559 0.396519 -0.042781 -0.000723 10 H -0.015173 -0.006775 0.400635 -0.056394 0.020380 -0.000147 11 H 0.000978 -0.034099 0.383800 -0.018376 0.013602 -0.000184 12 F 0.049043 0.290555 0.017158 -0.008086 -0.025263 -0.000069 13 C -0.029667 0.268040 -0.077778 0.071116 -0.017007 -0.000990 14 C 0.042824 -0.112679 -0.003590 0.004194 -0.016783 -0.000155 15 H -0.001425 -0.002850 -0.000619 -0.000462 -0.000470 0.000001 16 H 0.000504 0.007056 0.000731 0.000306 -0.000076 -0.000000 17 H -0.005060 0.000103 -0.002016 -0.000487 0.001970 0.000007 18 H -0.000526 -0.031417 -0.010929 0.001027 0.001529 0.000008 19 H -0.000889 0.001361 0.007460 -0.006372 -0.001743 0.000031 20 H 0.396725 -0.029262 -0.001255 0.014211 -0.016024 -0.001337 21 H 0.373456 -0.010524 -0.014182 0.013416 -0.035343 -0.012242 7 8 9 10 11 12 1 C -0.082372 -0.008360 0.018831 -0.015173 0.000978 0.049043 2 Si 0.018741 0.014408 0.003547 -0.006775 -0.034099 0.290555 3 C -0.009837 -0.070325 -0.018559 0.400635 0.383800 0.017158 4 C -0.049883 0.453506 0.396519 -0.056394 -0.018376 -0.008086 5 C 0.464359 -0.054669 -0.042781 0.020380 0.013602 -0.025263 6 H -0.040335 -0.008706 -0.000723 -0.000147 -0.000184 -0.000069 7 H 0.588281 0.008012 -0.007779 0.000820 -0.000246 -0.000661 8 H 0.008012 0.604896 -0.040358 0.007622 -0.010842 -0.000154 9 H -0.007779 -0.040358 0.604592 -0.011414 -0.000699 -0.000045 10 H 0.000820 0.007622 -0.011414 0.562707 -0.030042 -0.001521 11 H -0.000246 -0.010842 -0.000699 -0.030042 0.574945 0.000666 12 F -0.000661 -0.000154 -0.000045 -0.001521 0.000666 9.253296 13 C 0.000833 -0.001171 -0.001444 -0.001267 0.001468 -0.023448 14 C -0.000696 -0.000133 0.000347 -0.001727 0.002798 -0.020186 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000511 18 H 0.000003 0.000058 -0.000001 0.000029 0.001410 -0.003728 19 H 0.000001 0.000174 0.000022 0.000039 0.000435 0.002366 20 H -0.008474 -0.000139 -0.000177 0.000019 0.000006 -0.002602 21 H 0.007533 0.001022 -0.000135 -0.000138 -0.000178 0.000635 13 14 15 16 17 18 1 C -0.029667 0.042824 -0.001425 0.000504 -0.005060 -0.000526 2 Si 0.268040 -0.112679 -0.002850 0.007056 0.000103 -0.031417 3 C -0.077778 -0.003590 -0.000619 0.000731 -0.002016 -0.010929 4 C 0.071116 0.004194 -0.000462 0.000306 -0.000487 0.001027 5 C -0.017007 -0.016783 -0.000470 -0.000076 0.001970 0.001529 6 H -0.000990 -0.000155 0.000001 -0.000000 0.000007 0.000008 7 H 0.000833 -0.000696 0.000003 -0.000000 0.000006 0.000003 8 H -0.001171 -0.000133 0.000003 -0.000001 0.000010 0.000058 9 H -0.001444 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001267 -0.001727 0.000006 0.000004 0.000001 0.000029 11 H 0.001468 0.002798 0.000005 -0.000015 0.000015 0.001410 12 F -0.023448 -0.020186 0.003296 -0.000234 -0.000511 -0.003728 13 C 5.537885 0.072705 -0.069365 -0.028621 -0.045880 0.413312 14 C 0.072705 5.339021 0.445023 0.396157 0.415717 -0.026653 15 H -0.069365 0.445023 0.547960 -0.031145 -0.031770 -0.005088 16 H -0.028621 0.396157 -0.031145 0.586868 -0.032762 -0.007420 17 H -0.045880 0.415717 -0.031770 -0.032762 0.577239 0.007492 18 H 0.413312 -0.026653 -0.005088 -0.007420 0.007492 0.572205 19 H 0.377854 -0.039578 0.007421 -0.007822 -0.005897 -0.035201 20 H -0.004169 0.001981 0.000072 0.000009 -0.000202 -0.000100 21 H 0.009869 -0.003008 0.000087 -0.000101 0.000608 -0.000045 19 20 21 1 C -0.000889 0.396725 0.373456 2 Si 0.001361 -0.029262 -0.010524 3 C 0.007460 -0.001255 -0.014182 4 C -0.006372 0.014211 0.013416 5 C -0.001743 -0.016024 -0.035343 6 H 0.000031 -0.001337 -0.012242 7 H 0.000001 -0.008474 0.007533 8 H 0.000174 -0.000139 0.001022 9 H 0.000022 -0.000177 -0.000135 10 H 0.000039 0.000019 -0.000138 11 H 0.000435 0.000006 -0.000178 12 F 0.002366 -0.002602 0.000635 13 C 0.377854 -0.004169 0.009869 14 C -0.039578 0.001981 -0.003008 15 H 0.007421 0.000072 0.000087 16 H -0.007822 0.000009 -0.000101 17 H -0.005897 -0.000202 0.000608 18 H -0.035201 -0.000100 -0.000045 19 H 0.579596 0.000099 -0.000072 20 H 0.000099 0.561041 -0.031783 21 H -0.000072 -0.031783 0.578022 Mulliken charges: 1 1 C -0.718662 2 Si 1.662854 3 C -0.681553 4 C -0.183702 5 C -0.131164 6 H 0.100095 7 H 0.111691 8 H 0.105148 9 H 0.100256 10 H 0.132336 11 H 0.114555 12 F -0.530508 13 C -0.452276 14 C -0.495580 15 H 0.139315 16 H 0.116564 17 H 0.121417 18 H 0.124035 19 H 0.120715 20 H 0.121361 21 H 0.123102 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474199 2 Si 1.662854 3 C -0.434662 4 C 0.021702 5 C 0.080622 12 F -0.530508 13 C -0.207527 14 C -0.118284 APT charges: 1 1 C -0.294099 2 Si 1.580992 3 C -0.291241 4 C 0.115303 5 C 0.120483 6 H -0.059460 7 H -0.040051 8 H -0.044981 9 H -0.054324 10 H -0.019877 11 H -0.002797 12 F -0.695600 13 C -0.276691 14 C 0.091110 15 H -0.007618 16 H -0.046742 17 H -0.015206 18 H -0.026062 19 H -0.013832 20 H -0.008576 21 H -0.010730 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313405 2 Si 1.580992 3 C -0.313915 4 C 0.015998 5 C 0.020972 12 F -0.695600 13 C -0.316586 14 C 0.021544 Electronic spatial extent (au): = 1312.7154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3876 Y= 0.5027 Z= -1.7667 Tot= 1.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2759 YY= -57.9134 ZZ= -60.6587 XY= 0.3435 XZ= -1.9436 YZ= 1.3288 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3401 YY= 0.7026 ZZ= -2.0427 XY= 0.3435 XZ= -1.9436 YZ= 1.3288 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0591 YYY= -6.4759 ZZZ= 4.9956 XYY= 2.1175 XXY= -3.2442 XXZ= 4.4196 XZZ= -1.2284 YZZ= 2.0465 YYZ= 3.1106 XYZ= 2.3775 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2319 YYYY= -363.3861 ZZZZ= -288.9962 XXXY= -7.4397 XXXZ= 4.0754 YYYX= -6.4008 YYYZ= -8.8793 ZZZX= 2.2513 ZZZY= -3.1401 XXYY= -256.2401 XXZZ= -242.1233 YYZZ= -107.1379 XXYZ= -5.0139 YYXZ= 1.6529 ZZXY= 1.3970 N-N= 4.849481019180D+02 E-N=-2.446244208114D+03 KE= 6.240392868496D+02 Exact polarizability: 108.074 0.779 88.503 -0.636 2.805 80.906 Approx polarizability: 132.848 -0.446 124.766 -0.215 0.456 122.123 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034835 0.000077033 -0.000207307 2 14 0.000100018 0.000110051 0.000017692 3 6 -0.000177201 -0.000037061 0.000146409 4 6 0.000411944 0.000034699 -0.000421267 5 6 0.000113299 -0.000196583 0.000524628 6 1 0.000119227 0.000000621 -0.000131060 7 1 -0.000180118 0.000063527 0.000000099 8 1 -0.000181236 0.000024228 -0.000054168 9 1 0.000070102 -0.000056607 0.000159003 10 1 -0.000253634 0.000013538 -0.000082282 11 1 0.000123775 -0.000012060 0.000053002 12 9 -0.000015211 -0.000075445 -0.000025418 13 6 -0.000032963 -0.000033821 0.000020691 14 6 -0.000044695 0.000070857 0.000014144 15 1 0.000000957 -0.000023406 -0.000006905 16 1 -0.000012262 -0.000034534 -0.000005167 17 1 0.000043525 0.000019631 0.000012086 18 1 0.000049622 0.000016930 -0.000005001 19 1 -0.000013562 -0.000004132 0.000004007 20 1 0.000139610 -0.000059658 -0.000008840 21 1 -0.000226364 0.000102189 -0.000004346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524628 RMS 0.000134383 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9387035033 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000026 -0.000079 -0.000011 Rot= 1.000000 -0.000004 -0.000007 -0.000005 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034851272 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52322175D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64787 -10.17181 -10.17115 -10.16600 Alpha occ. eigenvalues -- -10.16083 -10.15291 -10.15249 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16477 -0.80773 -0.76045 Alpha occ. eigenvalues -- -0.71202 -0.65210 -0.62029 -0.57006 -0.51458 Alpha occ. eigenvalues -- -0.47207 -0.46751 -0.44925 -0.44089 -0.43055 Alpha occ. eigenvalues -- -0.41325 -0.40906 -0.39085 -0.37100 -0.36570 Alpha occ. eigenvalues -- -0.35565 -0.35472 -0.34008 -0.33066 -0.28829 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00749 0.00507 0.01400 0.01890 0.03327 Alpha virt. eigenvalues -- 0.03657 0.04069 0.05093 0.05547 0.05896 Alpha virt. eigenvalues -- 0.06265 0.07219 0.08216 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09910 0.10347 0.10767 0.11363 0.11570 Alpha virt. eigenvalues -- 0.11923 0.12465 0.12822 0.13474 0.14436 Alpha virt. eigenvalues -- 0.14671 0.15237 0.15687 0.16232 0.16395 Alpha virt. eigenvalues -- 0.17199 0.18168 0.20076 0.20547 0.20810 Alpha virt. eigenvalues -- 0.21165 0.22844 0.22942 0.24355 0.24933 Alpha virt. eigenvalues -- 0.25703 0.26268 0.26755 0.28086 0.29522 Alpha virt. eigenvalues -- 0.30329 0.30500 0.30926 0.32908 0.33441 Alpha virt. eigenvalues -- 0.33981 0.35529 0.36192 0.36939 0.37660 Alpha virt. eigenvalues -- 0.39799 0.41176 0.42058 0.42239 0.43499 Alpha virt. eigenvalues -- 0.44427 0.46197 0.46700 0.47204 0.48908 Alpha virt. eigenvalues -- 0.51210 0.51348 0.52135 0.54730 0.55177 Alpha virt. eigenvalues -- 0.55724 0.57287 0.58143 0.60246 0.61001 Alpha virt. eigenvalues -- 0.62159 0.62988 0.63681 0.63854 0.65071 Alpha virt. eigenvalues -- 0.66344 0.67074 0.67327 0.70559 0.70825 Alpha virt. eigenvalues -- 0.71900 0.72305 0.73422 0.74255 0.75121 Alpha virt. eigenvalues -- 0.75455 0.76412 0.77428 0.80287 0.80910 Alpha virt. eigenvalues -- 0.83234 0.85822 0.86587 0.88240 0.89267 Alpha virt. eigenvalues -- 0.92247 0.94065 0.95552 0.97472 0.98388 Alpha virt. eigenvalues -- 1.04014 1.05356 1.06689 1.08521 1.09044 Alpha virt. eigenvalues -- 1.13125 1.14723 1.15531 1.18228 1.18945 Alpha virt. eigenvalues -- 1.23317 1.23875 1.25455 1.27061 1.28444 Alpha virt. eigenvalues -- 1.29374 1.31075 1.32945 1.35478 1.36869 Alpha virt. eigenvalues -- 1.38143 1.38550 1.39965 1.43549 1.44104 Alpha virt. eigenvalues -- 1.46138 1.47685 1.48676 1.51032 1.52512 Alpha virt. eigenvalues -- 1.57115 1.65101 1.68276 1.69486 1.72967 Alpha virt. eigenvalues -- 1.73767 1.77954 1.80050 1.80543 1.82432 Alpha virt. eigenvalues -- 1.84286 1.86706 1.87289 1.88348 1.89903 Alpha virt. eigenvalues -- 1.91657 1.93555 1.98040 1.99875 2.02093 Alpha virt. eigenvalues -- 2.02923 2.07574 2.09178 2.11981 2.14078 Alpha virt. eigenvalues -- 2.16155 2.18135 2.19677 2.21541 2.22886 Alpha virt. eigenvalues -- 2.23698 2.25761 2.27151 2.28567 2.30693 Alpha virt. eigenvalues -- 2.32576 2.33648 2.35018 2.37578 2.38617 Alpha virt. eigenvalues -- 2.39641 2.42638 2.43691 2.46533 2.47292 Alpha virt. eigenvalues -- 2.51838 2.56416 2.57179 2.60943 2.64468 Alpha virt. eigenvalues -- 2.70417 2.73773 2.75545 2.76769 2.78098 Alpha virt. eigenvalues -- 2.80025 2.80977 2.81555 2.83475 2.84796 Alpha virt. eigenvalues -- 2.87125 2.90118 2.91205 2.98222 3.03605 Alpha virt. eigenvalues -- 3.12029 3.20628 3.21819 3.23708 3.26775 Alpha virt. eigenvalues -- 3.27629 3.28687 3.29431 3.32937 3.35990 Alpha virt. eigenvalues -- 3.40588 3.41838 3.44051 3.44741 3.47417 Alpha virt. eigenvalues -- 3.49564 3.51068 3.52575 3.54719 3.55485 Alpha virt. eigenvalues -- 3.55936 3.58761 3.60680 3.60849 3.63680 Alpha virt. eigenvalues -- 3.65285 3.65869 3.69906 3.72931 3.73961 Alpha virt. eigenvalues -- 3.80103 3.81704 3.85850 3.90919 3.93771 Alpha virt. eigenvalues -- 4.18892 4.19712 4.21146 4.23234 4.23795 Alpha virt. eigenvalues -- 4.27790 4.31120 4.39617 4.41604 4.42280 Alpha virt. eigenvalues -- 4.46351 5.97229 6.40390 6.43808 6.49431 Alpha virt. eigenvalues -- 9.10152 9.10295 9.23270 9.27069 9.46463 Alpha virt. eigenvalues -- 11.54709 11.66562 11.74040 23.85173 23.89537 Alpha virt. eigenvalues -- 23.96527 23.99477 24.01468 24.04335 66.89345 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760375 0.238904 0.014305 -0.053860 0.043017 -0.023867 2 Si 0.238904 11.529320 0.297836 -0.063988 -0.042577 0.001703 3 C 0.014305 0.297836 5.728436 0.093474 -0.067136 0.012046 4 C -0.053860 -0.063988 0.093474 5.301488 0.125360 -0.032645 5 C 0.043017 -0.042577 -0.067136 0.125360 5.382199 0.399249 6 H -0.023867 0.001703 0.012046 -0.032645 0.399249 0.608057 7 H -0.081776 0.018637 -0.009832 -0.049494 0.463827 -0.040287 8 H -0.008315 0.014324 -0.070156 0.453656 -0.054641 -0.008721 9 H 0.018916 0.003695 -0.019119 0.396334 -0.042730 -0.000695 10 H -0.015229 -0.006510 0.400979 -0.056393 0.020057 -0.000147 11 H 0.001025 -0.034197 0.384057 -0.018647 0.013647 -0.000186 12 F 0.049043 0.290327 0.017381 -0.008139 -0.025245 -0.000069 13 C -0.029950 0.268036 -0.077480 0.071027 -0.017136 -0.000983 14 C 0.042759 -0.112274 -0.003609 0.004023 -0.016646 -0.000149 15 H -0.001439 -0.002862 -0.000615 -0.000456 -0.000467 0.000001 16 H 0.000507 0.007039 0.000724 0.000309 -0.000079 -0.000000 17 H -0.005035 0.000102 -0.002005 -0.000498 0.001969 0.000007 18 H -0.000508 -0.031395 -0.010934 0.001018 0.001553 0.000008 19 H -0.000898 0.001179 0.007491 -0.006272 -0.001783 0.000031 20 H 0.396164 -0.029280 -0.001319 0.014114 -0.015298 -0.001313 21 H 0.373731 -0.010597 -0.014305 0.013460 -0.035198 -0.012198 7 8 9 10 11 12 1 C -0.081776 -0.008315 0.018916 -0.015229 0.001025 0.049043 2 Si 0.018637 0.014324 0.003695 -0.006510 -0.034197 0.290327 3 C -0.009832 -0.070156 -0.019119 0.400979 0.384057 0.017381 4 C -0.049494 0.453656 0.396334 -0.056393 -0.018647 -0.008139 5 C 0.463827 -0.054641 -0.042730 0.020057 0.013647 -0.025245 6 H -0.040287 -0.008721 -0.000695 -0.000147 -0.000186 -0.000069 7 H 0.587968 0.007970 -0.007875 0.000824 -0.000248 -0.000657 8 H 0.007970 0.604701 -0.040366 0.007654 -0.010914 -0.000156 9 H -0.007875 -0.040366 0.605496 -0.011694 -0.000670 -0.000046 10 H 0.000824 0.007654 -0.011694 0.563437 -0.030179 -0.001560 11 H -0.000248 -0.010914 -0.000670 -0.030179 0.575378 0.000672 12 F -0.000657 -0.000156 -0.000046 -0.001560 0.000672 9.253092 13 C 0.000846 -0.001091 -0.001465 -0.001227 0.001427 -0.023385 14 C -0.000694 -0.000125 0.000353 -0.001710 0.002808 -0.020133 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003284 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000058 -0.000001 0.000029 0.001408 -0.003729 19 H 0.000001 0.000169 0.000022 0.000037 0.000431 0.002360 20 H -0.008363 -0.000138 -0.000177 0.000020 0.000007 -0.002596 21 H 0.007474 0.001008 -0.000135 -0.000136 -0.000178 0.000631 13 14 15 16 17 18 1 C -0.029950 0.042759 -0.001439 0.000507 -0.005035 -0.000508 2 Si 0.268036 -0.112274 -0.002862 0.007039 0.000102 -0.031395 3 C -0.077480 -0.003609 -0.000615 0.000724 -0.002005 -0.010934 4 C 0.071027 0.004023 -0.000456 0.000309 -0.000498 0.001018 5 C -0.017136 -0.016646 -0.000467 -0.000079 0.001969 0.001553 6 H -0.000983 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000846 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001091 -0.000125 0.000003 -0.000001 0.000010 0.000058 9 H -0.001465 0.000353 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001227 -0.001710 0.000006 0.000004 0.000001 0.000029 11 H 0.001427 0.002808 0.000005 -0.000015 0.000015 0.001408 12 F -0.023385 -0.020133 0.003284 -0.000234 -0.000510 -0.003729 13 C 5.537981 0.072611 -0.069260 -0.028730 -0.045883 0.413272 14 C 0.072611 5.339006 0.444960 0.396274 0.415707 -0.026667 15 H -0.069260 0.444960 0.547921 -0.031141 -0.031767 -0.005085 16 H -0.028730 0.396274 -0.031141 0.586865 -0.032766 -0.007427 17 H -0.045883 0.415707 -0.031767 -0.032766 0.577215 0.007491 18 H 0.413272 -0.026667 -0.005085 -0.007427 0.007491 0.572197 19 H 0.378039 -0.039586 0.007416 -0.007831 -0.005894 -0.035209 20 H -0.004165 0.001971 0.000073 0.000009 -0.000206 -0.000101 21 H 0.009850 -0.002948 0.000087 -0.000101 0.000599 -0.000046 19 20 21 1 C -0.000898 0.396164 0.373731 2 Si 0.001179 -0.029280 -0.010597 3 C 0.007491 -0.001319 -0.014305 4 C -0.006272 0.014114 0.013460 5 C -0.001783 -0.015298 -0.035198 6 H 0.000031 -0.001313 -0.012198 7 H 0.000001 -0.008363 0.007474 8 H 0.000169 -0.000138 0.001008 9 H 0.000022 -0.000177 -0.000135 10 H 0.000037 0.000020 -0.000136 11 H 0.000431 0.000007 -0.000178 12 F 0.002360 -0.002596 0.000631 13 C 0.378039 -0.004165 0.009850 14 C -0.039586 0.001971 -0.002948 15 H 0.007416 0.000073 0.000087 16 H -0.007831 0.000009 -0.000101 17 H -0.005894 -0.000206 0.000599 18 H -0.035209 -0.000101 -0.000046 19 H 0.579546 0.000100 -0.000068 20 H 0.000100 0.560743 -0.031747 21 H -0.000068 -0.031747 0.577694 Mulliken charges: 1 1 C -0.717870 2 Si 1.662578 3 C -0.680219 4 C -0.183871 5 C -0.131941 6 H 0.100158 7 H 0.111667 8 H 0.105071 9 H 0.100157 10 H 0.131736 11 H 0.114353 12 F -0.530332 13 C -0.452335 14 C -0.495932 15 H 0.139331 16 H 0.116595 17 H 0.121444 18 H 0.124065 19 H 0.120721 20 H 0.121503 21 H 0.123122 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473246 2 Si 1.662578 3 C -0.434130 4 C 0.021357 5 C 0.079883 12 F -0.530332 13 C -0.207548 14 C -0.118562 APT charges: 1 1 C -0.294515 2 Si 1.581131 3 C -0.290785 4 C 0.115127 5 C 0.120603 6 H -0.059323 7 H -0.039921 8 H -0.044873 9 H -0.054755 10 H -0.019898 11 H -0.002946 12 F -0.695643 13 C -0.276831 14 C 0.091125 15 H -0.007612 16 H -0.046737 17 H -0.015195 18 H -0.026089 19 H -0.013767 20 H -0.008636 21 H -0.010459 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313610 2 Si 1.581131 3 C -0.313629 4 C 0.015499 5 C 0.021360 12 F -0.695643 13 C -0.316687 14 C 0.021581 Electronic spatial extent (au): = 1312.7554 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3872 Y= 0.5029 Z= -1.7676 Tot= 1.8781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2676 YY= -57.9196 ZZ= -60.6554 XY= 0.3573 XZ= -1.9452 YZ= 1.3263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3466 YY= 0.6946 ZZ= -2.0412 XY= 0.3573 XZ= -1.9452 YZ= 1.3263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0847 YYY= -6.4892 ZZZ= 4.9793 XYY= 2.1121 XXY= -3.2664 XXZ= 4.4525 XZZ= -1.2242 YZZ= 2.0539 YYZ= 3.0895 XYZ= 2.4010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5194 YYYY= -363.4002 ZZZZ= -288.9520 XXXY= -7.5113 XXXZ= 3.9247 YYYX= -6.3925 YYYZ= -8.9246 ZZZX= 2.2931 ZZZY= -3.1512 XXYY= -256.1748 XXZZ= -242.1101 YYZZ= -107.1509 XXYZ= -5.0697 YYXZ= 1.6962 ZZXY= 1.3676 N-N= 4.849387035033D+02 E-N=-2.446226504551D+03 KE= 6.240393178315D+02 Exact polarizability: 108.090 0.804 88.496 -0.635 2.810 80.900 Approx polarizability: 132.872 -0.400 124.755 -0.211 0.468 122.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541941 -0.000041135 -0.000063652 2 14 -0.000115219 -0.000226020 -0.000017753 3 6 0.000450805 -0.000275661 0.000089665 4 6 -0.000815618 0.000274175 -0.000180140 5 6 0.000891085 -0.000133826 0.000142956 6 1 0.000203324 0.000068094 -0.000045868 7 1 -0.000003203 0.000098659 0.000017367 8 1 0.000030503 0.000086604 0.000020498 9 1 -0.000117360 0.000138251 -0.000088479 10 1 0.000139263 -0.000012447 0.000056992 11 1 0.000173008 -0.000050257 0.000063853 12 9 0.000011612 0.000001933 -0.000021003 13 6 0.000029412 -0.000046189 0.000036613 14 6 -0.000040327 0.000058595 -0.000039855 15 1 -0.000018914 -0.000033333 -0.000006982 16 1 0.000002783 -0.000023669 0.000008485 17 1 0.000036630 0.000016434 0.000020184 18 1 0.000056791 0.000016380 -0.000014008 19 1 -0.000033232 -0.000011423 0.000010106 20 1 -0.000188088 0.000038121 0.000002141 21 1 -0.000151315 0.000056717 0.000008880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891085 RMS 0.000199501 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9385641798 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000026 0.000079 0.000011 Rot= 1.000000 0.000004 0.000007 0.000005 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034851265 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50971837D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.90D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64787 -10.17214 -10.17084 -10.16596 Alpha occ. eigenvalues -- -10.16080 -10.15271 -10.15269 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16478 -0.80775 -0.76042 Alpha occ. eigenvalues -- -0.71205 -0.65210 -0.62024 -0.57007 -0.51462 Alpha occ. eigenvalues -- -0.47206 -0.46752 -0.44923 -0.44091 -0.43049 Alpha occ. eigenvalues -- -0.41334 -0.40902 -0.39089 -0.37101 -0.36559 Alpha occ. eigenvalues -- -0.35561 -0.35473 -0.34009 -0.33071 -0.28826 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00749 0.00511 0.01394 0.01890 0.03324 Alpha virt. eigenvalues -- 0.03656 0.04075 0.05094 0.05549 0.05893 Alpha virt. eigenvalues -- 0.06267 0.07217 0.08213 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09913 0.10346 0.10755 0.11362 0.11569 Alpha virt. eigenvalues -- 0.11924 0.12472 0.12824 0.13471 0.14440 Alpha virt. eigenvalues -- 0.14673 0.15242 0.15684 0.16231 0.16394 Alpha virt. eigenvalues -- 0.17196 0.18167 0.20084 0.20547 0.20801 Alpha virt. eigenvalues -- 0.21156 0.22867 0.22941 0.24346 0.24929 Alpha virt. eigenvalues -- 0.25713 0.26256 0.26763 0.28075 0.29526 Alpha virt. eigenvalues -- 0.30314 0.30527 0.30931 0.32889 0.33465 Alpha virt. eigenvalues -- 0.33957 0.35524 0.36191 0.36945 0.37655 Alpha virt. eigenvalues -- 0.39794 0.41178 0.42064 0.42230 0.43503 Alpha virt. eigenvalues -- 0.44424 0.46180 0.46719 0.47227 0.48898 Alpha virt. eigenvalues -- 0.51195 0.51343 0.52129 0.54711 0.55201 Alpha virt. eigenvalues -- 0.55726 0.57304 0.58158 0.60234 0.60981 Alpha virt. eigenvalues -- 0.62147 0.63006 0.63685 0.63867 0.65075 Alpha virt. eigenvalues -- 0.66343 0.67078 0.67314 0.70540 0.70872 Alpha virt. eigenvalues -- 0.71901 0.72290 0.73407 0.74232 0.75114 Alpha virt. eigenvalues -- 0.75431 0.76402 0.77462 0.80240 0.80954 Alpha virt. eigenvalues -- 0.83208 0.85863 0.86588 0.88218 0.89278 Alpha virt. eigenvalues -- 0.92236 0.94078 0.95517 0.97458 0.98460 Alpha virt. eigenvalues -- 1.04005 1.05323 1.06645 1.08607 1.09038 Alpha virt. eigenvalues -- 1.13123 1.14714 1.15524 1.18228 1.18954 Alpha virt. eigenvalues -- 1.23319 1.23909 1.25438 1.27061 1.28438 Alpha virt. eigenvalues -- 1.29361 1.31079 1.32948 1.35474 1.36883 Alpha virt. eigenvalues -- 1.38135 1.38600 1.39950 1.43564 1.44061 Alpha virt. eigenvalues -- 1.46128 1.47684 1.48678 1.51038 1.52505 Alpha virt. eigenvalues -- 1.57134 1.65120 1.68308 1.69479 1.72961 Alpha virt. eigenvalues -- 1.73797 1.77950 1.79999 1.80536 1.82424 Alpha virt. eigenvalues -- 1.84295 1.86668 1.87268 1.88393 1.89855 Alpha virt. eigenvalues -- 1.91709 1.93571 1.98007 1.99893 2.02041 Alpha virt. eigenvalues -- 2.02892 2.07631 2.09237 2.12024 2.14086 Alpha virt. eigenvalues -- 2.16142 2.18071 2.19690 2.21556 2.22817 Alpha virt. eigenvalues -- 2.23688 2.25741 2.27144 2.28590 2.30692 Alpha virt. eigenvalues -- 2.32584 2.33641 2.34999 2.37582 2.38649 Alpha virt. eigenvalues -- 2.39565 2.42749 2.43709 2.46481 2.47306 Alpha virt. eigenvalues -- 2.51783 2.56409 2.57212 2.60855 2.64469 Alpha virt. eigenvalues -- 2.70410 2.73816 2.75545 2.76783 2.78117 Alpha virt. eigenvalues -- 2.79999 2.80916 2.81529 2.83489 2.84868 Alpha virt. eigenvalues -- 2.87101 2.90122 2.91216 2.98227 3.03597 Alpha virt. eigenvalues -- 3.12031 3.20658 3.21795 3.23706 3.26785 Alpha virt. eigenvalues -- 3.27641 3.28655 3.29485 3.32891 3.35953 Alpha virt. eigenvalues -- 3.40595 3.41931 3.43989 3.44720 3.47403 Alpha virt. eigenvalues -- 3.49568 3.51089 3.52628 3.54720 3.55469 Alpha virt. eigenvalues -- 3.55896 3.58793 3.60679 3.60857 3.63529 Alpha virt. eigenvalues -- 3.65413 3.65858 3.69933 3.72951 3.73967 Alpha virt. eigenvalues -- 3.80068 3.81761 3.85885 3.90935 3.93721 Alpha virt. eigenvalues -- 4.18911 4.19713 4.21142 4.23242 4.23797 Alpha virt. eigenvalues -- 4.27817 4.31071 4.39687 4.41635 4.42169 Alpha virt. eigenvalues -- 4.46410 5.97226 6.40391 6.43805 6.49439 Alpha virt. eigenvalues -- 9.10151 9.10298 9.23270 9.27069 9.46470 Alpha virt. eigenvalues -- 11.54717 11.66558 11.74041 23.85191 23.89529 Alpha virt. eigenvalues -- 23.96528 23.99480 24.01477 24.04313 66.89343 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761902 0.238566 0.014030 -0.053573 0.041453 -0.024527 2 Si 0.238566 11.529249 0.297604 -0.062552 -0.043067 0.001774 3 C 0.014030 0.297604 5.730780 0.092121 -0.066837 0.012271 4 C -0.053573 -0.062552 0.092121 5.300716 0.125333 -0.032582 5 C 0.041453 -0.043067 -0.066837 0.125333 5.384145 0.399046 6 H -0.024527 0.001774 0.012271 -0.032582 0.399046 0.609224 7 H -0.081729 0.018608 -0.009801 -0.049581 0.463910 -0.040330 8 H -0.008158 0.014297 -0.069894 0.453140 -0.054454 -0.008817 9 H 0.018634 0.003640 -0.018644 0.396489 -0.042511 -0.000702 10 H -0.015260 -0.006670 0.400642 -0.056173 0.020360 -0.000147 11 H 0.000884 -0.034230 0.383334 -0.017855 0.013557 -0.000185 12 F 0.049445 0.290608 0.017226 -0.008238 -0.025497 -0.000070 13 C -0.030161 0.267943 -0.077329 0.071018 -0.017116 -0.001013 14 C 0.043303 -0.113219 -0.003853 0.004227 -0.016905 -0.000155 15 H -0.001453 -0.002841 -0.000627 -0.000460 -0.000469 0.000001 16 H 0.000491 0.007090 0.000733 0.000304 -0.000074 -0.000000 17 H -0.005008 0.000125 -0.001997 -0.000480 0.001956 0.000007 18 H -0.000486 -0.031464 -0.010907 0.001049 0.001503 0.000008 19 H -0.000899 0.001500 0.007503 -0.006393 -0.001754 0.000031 20 H 0.396753 -0.029314 -0.001249 0.014191 -0.016031 -0.001324 21 H 0.374270 -0.010399 -0.014282 0.013291 -0.035697 -0.012540 7 8 9 10 11 12 1 C -0.081729 -0.008158 0.018634 -0.015260 0.000884 0.049445 2 Si 0.018608 0.014297 0.003640 -0.006670 -0.034230 0.290608 3 C -0.009801 -0.069894 -0.018644 0.400642 0.383334 0.017226 4 C -0.049581 0.453140 0.396489 -0.056173 -0.017855 -0.008238 5 C 0.463910 -0.054454 -0.042511 0.020360 0.013557 -0.025497 6 H -0.040330 -0.008817 -0.000702 -0.000147 -0.000185 -0.000070 7 H 0.588062 0.007963 -0.007792 0.000804 -0.000244 -0.000645 8 H 0.007963 0.604543 -0.040297 0.007573 -0.010698 -0.000153 9 H -0.007792 -0.040297 0.604404 -0.011388 -0.000668 -0.000045 10 H 0.000804 0.007573 -0.011388 0.562648 -0.030000 -0.001533 11 H -0.000244 -0.010698 -0.000668 -0.030000 0.574864 0.000666 12 F -0.000645 -0.000153 -0.000045 -0.001533 0.000666 9.253311 13 C 0.000833 -0.001165 -0.001441 -0.001292 0.001508 -0.023620 14 C -0.000691 -0.000118 0.000343 -0.001718 0.002839 -0.020240 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003310 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003716 19 H 0.000000 0.000173 0.000022 0.000038 0.000435 0.002373 20 H -0.008539 -0.000141 -0.000179 0.000020 0.000007 -0.002604 21 H 0.007551 0.001017 -0.000133 -0.000136 -0.000175 0.000629 13 14 15 16 17 18 1 C -0.030161 0.043303 -0.001453 0.000491 -0.005008 -0.000486 2 Si 0.267943 -0.113219 -0.002841 0.007090 0.000125 -0.031464 3 C -0.077329 -0.003853 -0.000627 0.000733 -0.001997 -0.010907 4 C 0.071018 0.004227 -0.000460 0.000304 -0.000480 0.001049 5 C -0.017116 -0.016905 -0.000469 -0.000074 0.001956 0.001503 6 H -0.001013 -0.000155 0.000001 -0.000000 0.000007 0.000008 7 H 0.000833 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001165 -0.000118 0.000003 -0.000001 0.000010 0.000057 9 H -0.001441 0.000343 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001292 -0.001718 0.000006 0.000004 0.000001 0.000029 11 H 0.001508 0.002839 0.000005 -0.000015 0.000015 0.001409 12 F -0.023620 -0.020240 0.003310 -0.000234 -0.000506 -0.003716 13 C 5.537833 0.072970 -0.069394 -0.028815 -0.045697 0.413540 14 C 0.072970 5.339840 0.444961 0.396283 0.415571 -0.026869 15 H -0.069394 0.444961 0.548024 -0.031169 -0.031754 -0.005105 16 H -0.028815 0.396283 -0.031169 0.586939 -0.032736 -0.007449 17 H -0.045697 0.415571 -0.031754 -0.032736 0.577066 0.007486 18 H 0.413540 -0.026869 -0.005105 -0.007449 0.007486 0.572300 19 H 0.377760 -0.039679 0.007431 -0.007818 -0.005873 -0.035218 20 H -0.004182 0.001972 0.000072 0.000009 -0.000200 -0.000099 21 H 0.009795 -0.002881 0.000086 -0.000100 0.000588 -0.000047 19 20 21 1 C -0.000899 0.396753 0.374270 2 Si 0.001500 -0.029314 -0.010399 3 C 0.007503 -0.001249 -0.014282 4 C -0.006393 0.014191 0.013291 5 C -0.001754 -0.016031 -0.035697 6 H 0.000031 -0.001324 -0.012540 7 H 0.000000 -0.008539 0.007551 8 H 0.000173 -0.000141 0.001017 9 H 0.000022 -0.000179 -0.000133 10 H 0.000038 0.000020 -0.000136 11 H 0.000435 0.000007 -0.000175 12 F 0.002373 -0.002604 0.000629 13 C 0.377760 -0.004182 0.009795 14 C -0.039679 0.001972 -0.002881 15 H 0.007431 0.000072 0.000086 16 H -0.007818 0.000009 -0.000100 17 H -0.005873 -0.000200 0.000588 18 H -0.035218 -0.000099 -0.000047 19 H 0.579707 0.000100 -0.000065 20 H 0.000100 0.561371 -0.031884 21 H -0.000065 -0.031884 0.578270 Mulliken charges: 1 1 C -0.718478 2 Si 1.662751 3 C -0.680822 4 C -0.183993 5 C -0.130852 6 H 0.100032 7 H 0.111609 8 H 0.105122 9 H 0.100269 10 H 0.132191 11 H 0.114547 12 F -0.530466 13 C -0.451975 14 C -0.495979 15 H 0.139367 16 H 0.116559 17 H 0.121422 18 H 0.123977 19 H 0.120627 20 H 0.121251 21 H 0.122843 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474384 2 Si 1.662751 3 C -0.434083 4 C 0.021397 5 C 0.080789 12 F -0.530466 13 C -0.207372 14 C -0.118632 APT charges: 1 1 C -0.293828 2 Si 1.581185 3 C -0.291587 4 C 0.115403 5 C 0.120325 6 H -0.059901 7 H -0.039933 8 H -0.044832 9 H -0.054209 10 H -0.019654 11 H -0.002885 12 F -0.695657 13 C -0.276796 14 C 0.091151 15 H -0.007662 16 H -0.046767 17 H -0.015145 18 H -0.026045 19 H -0.013907 20 H -0.008689 21 H -0.010566 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313083 2 Si 1.581185 3 C -0.314126 4 C 0.016361 5 C 0.020491 12 F -0.695657 13 C -0.316748 14 C 0.021576 Electronic spatial extent (au): = 1312.7509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3883 Y= 0.5057 Z= -1.7662 Tot= 1.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2804 YY= -57.9058 ZZ= -60.6575 XY= 0.3326 XZ= -1.9462 YZ= 1.3227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3341 YY= 0.7088 ZZ= -2.0429 XY= 0.3326 XZ= -1.9462 YZ= 1.3227 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0932 YYY= -6.4458 ZZZ= 5.0063 XYY= 2.1287 XXY= -3.2745 XXZ= 4.4320 XZZ= -1.2448 YZZ= 2.0616 YYZ= 3.1015 XYZ= 2.4096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3347 YYYY= -363.3792 ZZZZ= -289.0024 XXXY= -7.2842 XXXZ= 4.0071 YYYX= -6.3566 YYYZ= -8.9095 ZZZX= 2.2457 ZZZY= -3.1374 XXYY= -256.3068 XXZZ= -242.0844 YYZZ= -107.1607 XXYZ= -5.0447 YYXZ= 1.6447 ZZXY= 1.3489 N-N= 4.849385641798D+02 E-N=-2.446226599323D+03 KE= 6.240395579149D+02 Exact polarizability: 108.062 0.754 88.524 -0.631 2.802 80.900 Approx polarizability: 132.824 -0.492 124.800 -0.208 0.454 122.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000549801 0.000044128 0.000064969 2 14 0.000116482 0.000225386 0.000017520 3 6 -0.000445482 0.000268983 -0.000090759 4 6 0.000809825 -0.000268999 0.000177820 5 6 -0.000902189 0.000131541 -0.000142419 6 1 -0.000203331 -0.000071966 0.000047327 7 1 0.000003572 -0.000099545 -0.000019768 8 1 -0.000030426 -0.000086857 -0.000019962 9 1 0.000118533 -0.000137768 0.000087028 10 1 -0.000137896 0.000011781 -0.000058793 11 1 -0.000172155 0.000051398 -0.000063602 12 9 -0.000011676 -0.000002835 0.000020678 13 6 -0.000029955 0.000046537 -0.000036244 14 6 0.000040398 -0.000056794 0.000041229 15 1 0.000018547 0.000034080 0.000007547 16 1 -0.000002471 0.000025659 -0.000007864 17 1 -0.000036999 -0.000015867 -0.000018839 18 1 -0.000056320 -0.000014549 0.000013483 19 1 0.000033723 0.000012864 -0.000010155 20 1 0.000187217 -0.000039747 -0.000002242 21 1 0.000150803 -0.000057429 -0.000006952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902189 RMS 0.000199779 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9227915175 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000046 -0.000039 0.000060 Rot= 1.000000 -0.000010 0.000007 0.000002 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034851027 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51566559D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.41D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.41D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.88D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10927 -24.64772 -10.17199 -10.17102 -10.16616 Alpha occ. eigenvalues -- -10.16095 -10.15284 -10.15261 -5.27928 -3.64008 Alpha occ. eigenvalues -- -3.63659 -3.63586 -1.16457 -0.80778 -0.76011 Alpha occ. eigenvalues -- -0.71207 -0.65217 -0.62049 -0.57009 -0.51447 Alpha occ. eigenvalues -- -0.47207 -0.46749 -0.44913 -0.44076 -0.43049 Alpha occ. eigenvalues -- -0.41322 -0.40888 -0.39082 -0.37102 -0.36566 Alpha occ. eigenvalues -- -0.35574 -0.35478 -0.34010 -0.33070 -0.28839 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00750 0.00510 0.01395 0.01891 0.03324 Alpha virt. eigenvalues -- 0.03655 0.04073 0.05096 0.05549 0.05894 Alpha virt. eigenvalues -- 0.06268 0.07217 0.08214 0.08565 0.08834 Alpha virt. eigenvalues -- 0.09909 0.10344 0.10766 0.11355 0.11561 Alpha virt. eigenvalues -- 0.11921 0.12469 0.12822 0.13465 0.14438 Alpha virt. eigenvalues -- 0.14675 0.15243 0.15687 0.16227 0.16397 Alpha virt. eigenvalues -- 0.17192 0.18165 0.20079 0.20558 0.20802 Alpha virt. eigenvalues -- 0.21155 0.22849 0.22930 0.24348 0.24919 Alpha virt. eigenvalues -- 0.25702 0.26260 0.26747 0.28082 0.29522 Alpha virt. eigenvalues -- 0.30324 0.30511 0.30910 0.32900 0.33466 Alpha virt. eigenvalues -- 0.33973 0.35515 0.36188 0.36948 0.37663 Alpha virt. eigenvalues -- 0.39798 0.41175 0.42054 0.42232 0.43496 Alpha virt. eigenvalues -- 0.44436 0.46183 0.46696 0.47214 0.48902 Alpha virt. eigenvalues -- 0.51182 0.51325 0.52134 0.54728 0.55174 Alpha virt. eigenvalues -- 0.55714 0.57298 0.58157 0.60236 0.60988 Alpha virt. eigenvalues -- 0.62139 0.63024 0.63676 0.63861 0.65059 Alpha virt. eigenvalues -- 0.66344 0.67075 0.67309 0.70559 0.70843 Alpha virt. eigenvalues -- 0.71905 0.72298 0.73408 0.74257 0.75107 Alpha virt. eigenvalues -- 0.75422 0.76419 0.77444 0.80255 0.80952 Alpha virt. eigenvalues -- 0.83224 0.85870 0.86581 0.88227 0.89264 Alpha virt. eigenvalues -- 0.92230 0.94078 0.95540 0.97437 0.98396 Alpha virt. eigenvalues -- 1.03998 1.05331 1.06656 1.08550 1.09034 Alpha virt. eigenvalues -- 1.13114 1.14699 1.15522 1.18217 1.18957 Alpha virt. eigenvalues -- 1.23298 1.23893 1.25462 1.27042 1.28432 Alpha virt. eigenvalues -- 1.29376 1.31043 1.32935 1.35470 1.36884 Alpha virt. eigenvalues -- 1.38138 1.38563 1.39961 1.43561 1.44080 Alpha virt. eigenvalues -- 1.46124 1.47678 1.48683 1.51056 1.52519 Alpha virt. eigenvalues -- 1.57131 1.65098 1.68292 1.69474 1.72847 Alpha virt. eigenvalues -- 1.73786 1.78008 1.80029 1.80543 1.82417 Alpha virt. eigenvalues -- 1.84320 1.86682 1.87287 1.88380 1.89878 Alpha virt. eigenvalues -- 1.91644 1.93570 1.98073 1.99818 2.02048 Alpha virt. eigenvalues -- 2.02919 2.07594 2.09202 2.12061 2.14091 Alpha virt. eigenvalues -- 2.16143 2.18095 2.19670 2.21540 2.22829 Alpha virt. eigenvalues -- 2.23689 2.25752 2.27147 2.28587 2.30692 Alpha virt. eigenvalues -- 2.32531 2.33665 2.35006 2.37561 2.38621 Alpha virt. eigenvalues -- 2.39595 2.42682 2.43700 2.46514 2.47304 Alpha virt. eigenvalues -- 2.51832 2.56408 2.57195 2.60859 2.64452 Alpha virt. eigenvalues -- 2.70433 2.73794 2.75526 2.76763 2.78126 Alpha virt. eigenvalues -- 2.80014 2.80896 2.81571 2.83445 2.84824 Alpha virt. eigenvalues -- 2.87083 2.90113 2.91181 2.98214 3.03595 Alpha virt. eigenvalues -- 3.11980 3.20613 3.21807 3.23564 3.26765 Alpha virt. eigenvalues -- 3.27605 3.28546 3.29457 3.32953 3.35989 Alpha virt. eigenvalues -- 3.40569 3.41914 3.44082 3.44757 3.47403 Alpha virt. eigenvalues -- 3.49564 3.51097 3.52512 3.54713 3.55452 Alpha virt. eigenvalues -- 3.55904 3.58767 3.60680 3.60850 3.63607 Alpha virt. eigenvalues -- 3.65340 3.65855 3.69942 3.72949 3.73955 Alpha virt. eigenvalues -- 3.80078 3.81733 3.85833 3.90918 3.93726 Alpha virt. eigenvalues -- 4.18886 4.19669 4.21115 4.23227 4.23806 Alpha virt. eigenvalues -- 4.27796 4.31093 4.39500 4.41367 4.42210 Alpha virt. eigenvalues -- 4.46368 5.97243 6.40403 6.43823 6.49455 Alpha virt. eigenvalues -- 9.10163 9.10306 9.23284 9.27071 9.46450 Alpha virt. eigenvalues -- 11.54715 11.66523 11.74032 23.85181 23.89412 Alpha virt. eigenvalues -- 23.96519 23.99483 24.01499 24.04333 66.89348 Alpha virt. eigenvalues -- 141.47475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761184 0.238776 0.014481 -0.053602 0.041519 -0.024185 2 Si 0.238776 11.529794 0.297537 -0.063248 -0.042623 0.001744 3 C 0.014481 0.297537 5.730354 0.092999 -0.067388 0.012172 4 C -0.053602 -0.063248 0.092999 5.300546 0.125376 -0.032643 5 C 0.041519 -0.042623 -0.067388 0.125376 5.384112 0.399197 6 H -0.024185 0.001744 0.012172 -0.032643 0.399197 0.608572 7 H -0.081727 0.018610 -0.009889 -0.049473 0.463829 -0.040314 8 H -0.008208 0.014251 -0.070085 0.453498 -0.054563 -0.008749 9 H 0.018813 0.003668 -0.018835 0.396389 -0.042706 -0.000698 10 H -0.015239 -0.006650 0.400724 -0.056143 0.020237 -0.000147 11 H 0.000946 -0.034150 0.383739 -0.018399 0.013619 -0.000186 12 F 0.049312 0.290669 0.017326 -0.008142 -0.025500 -0.000069 13 C -0.029925 0.268607 -0.077432 0.070924 -0.017212 -0.001003 14 C 0.043142 -0.113521 -0.003822 0.004169 -0.016833 -0.000153 15 H -0.001464 -0.002857 -0.000641 -0.000452 -0.000480 0.000001 16 H 0.000494 0.007059 0.000729 0.000303 -0.000073 -0.000000 17 H -0.005025 0.000306 -0.001967 -0.000505 0.001975 0.000007 18 H -0.000496 -0.031592 -0.010938 0.001043 0.001535 0.000008 19 H -0.000883 0.001557 0.007573 -0.006414 -0.001835 0.000032 20 H 0.396338 -0.029307 -0.001270 0.014117 -0.015455 -0.001320 21 H 0.374168 -0.010578 -0.014379 0.013469 -0.035617 -0.012368 7 8 9 10 11 12 1 C -0.081727 -0.008208 0.018813 -0.015239 0.000946 0.049312 2 Si 0.018610 0.014251 0.003668 -0.006650 -0.034150 0.290669 3 C -0.009889 -0.070085 -0.018835 0.400724 0.383739 0.017326 4 C -0.049473 0.453498 0.396389 -0.056143 -0.018399 -0.008142 5 C 0.463829 -0.054563 -0.042706 0.020237 0.013619 -0.025500 6 H -0.040314 -0.008749 -0.000698 -0.000147 -0.000186 -0.000069 7 H 0.588011 0.007967 -0.007853 0.000812 -0.000246 -0.000648 8 H 0.007967 0.604614 -0.040328 0.007610 -0.010836 -0.000155 9 H -0.007853 -0.040328 0.604974 -0.011531 -0.000668 -0.000045 10 H 0.000812 0.007610 -0.011531 0.562921 -0.030073 -0.001547 11 H -0.000246 -0.010836 -0.000668 -0.030073 0.575151 0.000670 12 F -0.000648 -0.000155 -0.000045 -0.001547 0.000670 9.253371 13 C 0.000844 -0.001097 -0.001455 -0.001237 0.001441 -0.023843 14 C -0.000689 -0.000126 0.000347 -0.001718 0.002825 -0.020314 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003334 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000231 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000505 18 H 0.000003 0.000057 -0.000001 0.000030 0.001408 -0.003707 19 H 0.000001 0.000171 0.000022 0.000038 0.000439 0.002388 20 H -0.008426 -0.000139 -0.000178 0.000020 0.000007 -0.002602 21 H 0.007515 0.001009 -0.000135 -0.000136 -0.000177 0.000632 13 14 15 16 17 18 1 C -0.029925 0.043142 -0.001464 0.000494 -0.005025 -0.000496 2 Si 0.268607 -0.113521 -0.002857 0.007059 0.000306 -0.031592 3 C -0.077432 -0.003822 -0.000641 0.000729 -0.001967 -0.010938 4 C 0.070924 0.004169 -0.000452 0.000303 -0.000505 0.001043 5 C -0.017212 -0.016833 -0.000480 -0.000073 0.001975 0.001535 6 H -0.001003 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000844 -0.000689 0.000003 -0.000000 0.000006 0.000003 8 H -0.001097 -0.000126 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001237 -0.001718 0.000006 0.000004 0.000001 0.000030 11 H 0.001441 0.002825 0.000005 -0.000015 0.000015 0.001408 12 F -0.023843 -0.020314 0.003334 -0.000231 -0.000505 -0.003707 13 C 5.536125 0.074433 -0.069738 -0.028304 -0.045517 0.413511 14 C 0.074433 5.338355 0.445182 0.395973 0.415335 -0.026496 15 H -0.069738 0.445182 0.547963 -0.031159 -0.031754 -0.005087 16 H -0.028304 0.395973 -0.031159 0.586382 -0.032644 -0.007360 17 H -0.045517 0.415335 -0.031754 -0.032644 0.576857 0.007423 18 H 0.413511 -0.026496 -0.005087 -0.007360 0.007423 0.571833 19 H 0.376983 -0.039169 0.007407 -0.007698 -0.005805 -0.035165 20 H -0.004159 0.001937 0.000073 0.000008 -0.000201 -0.000100 21 H 0.009830 -0.002859 0.000086 -0.000099 0.000583 -0.000047 19 20 21 1 C -0.000883 0.396338 0.374168 2 Si 0.001557 -0.029307 -0.010578 3 C 0.007573 -0.001270 -0.014379 4 C -0.006414 0.014117 0.013469 5 C -0.001835 -0.015455 -0.035617 6 H 0.000032 -0.001320 -0.012368 7 H 0.000001 -0.008426 0.007515 8 H 0.000171 -0.000139 0.001009 9 H 0.000022 -0.000178 -0.000135 10 H 0.000038 0.000020 -0.000136 11 H 0.000439 0.000007 -0.000177 12 F 0.002388 -0.002602 0.000632 13 C 0.376983 -0.004159 0.009830 14 C -0.039169 0.001937 -0.002859 15 H 0.007407 0.000073 0.000086 16 H -0.007698 0.000008 -0.000099 17 H -0.005805 -0.000201 0.000583 18 H -0.035165 -0.000100 -0.000047 19 H 0.579602 0.000101 -0.000068 20 H 0.000101 0.560947 -0.031808 21 H -0.000068 -0.031808 0.577905 Mulliken charges: 1 1 C -0.718419 2 Si 1.661948 3 C -0.680988 4 C -0.183810 5 C -0.131114 6 H 0.100103 7 H 0.111667 8 H 0.105097 9 H 0.100219 10 H 0.132018 11 H 0.114483 12 F -0.530392 13 C -0.451775 14 C -0.495998 15 H 0.139567 16 H 0.116633 17 H 0.121406 18 H 0.124140 19 H 0.120723 20 H 0.121417 21 H 0.123075 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473928 2 Si 1.661948 3 C -0.434486 4 C 0.021506 5 C 0.080655 12 F -0.530392 13 C -0.206912 14 C -0.118392 APT charges: 1 1 C -0.294131 2 Si 1.581023 3 C -0.291124 4 C 0.115251 5 C 0.120417 6 H -0.059554 7 H -0.039916 8 H -0.044844 9 H -0.054494 10 H -0.019716 11 H -0.002893 12 F -0.695827 13 C -0.277236 14 C 0.091073 15 H -0.007666 16 H -0.046450 17 H -0.015067 18 H -0.025734 19 H -0.014023 20 H -0.008591 21 H -0.010500 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313222 2 Si 1.581023 3 C -0.313733 4 C 0.015913 5 C 0.020948 12 F -0.695827 13 C -0.316993 14 C 0.021890 Electronic spatial extent (au): = 1312.8054 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3893 Y= 0.5060 Z= -1.7685 Tot= 1.8802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2661 YY= -57.9073 ZZ= -60.6709 XY= 0.3489 XZ= -1.9407 YZ= 1.3304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3487 YY= 0.7075 ZZ= -2.0561 XY= 0.3489 XZ= -1.9407 YZ= 1.3304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1434 YYY= -6.4530 ZZZ= 4.9961 XYY= 2.1355 XXY= -3.2486 XXZ= 4.4444 XZZ= -1.2747 YZZ= 2.0505 YYZ= 3.0951 XYZ= 2.4108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1165 YYYY= -363.4009 ZZZZ= -289.0266 XXXY= -7.3696 XXXZ= 3.8279 YYYX= -6.3908 YYYZ= -8.9229 ZZZX= 2.3072 ZZZY= -3.1393 XXYY= -256.2033 XXZZ= -242.2094 YYZZ= -107.1644 XXYZ= -5.0746 YYXZ= 1.6456 ZZXY= 1.3417 N-N= 4.849227915175D+02 E-N=-2.446193458637D+03 KE= 6.240368737357D+02 Exact polarizability: 108.100 0.791 88.517 -0.621 2.811 80.899 Approx polarizability: 132.883 -0.428 124.787 -0.188 0.470 122.106 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006223 0.000018118 -0.000124178 2 14 0.000046773 -0.000167967 0.000466035 3 6 0.000071939 -0.000011665 -0.000066497 4 6 -0.000091138 -0.000006839 0.000009402 5 6 0.000033772 -0.000052364 0.000072363 6 1 0.000006893 -0.000012535 -0.000023714 7 1 0.000019608 0.000053074 0.000028396 8 1 -0.000014295 0.000060926 0.000020317 9 1 0.000001197 -0.000024112 -0.000022368 10 1 -0.000050744 0.000026551 -0.000007420 11 1 0.000029597 -0.000030507 0.000023375 12 9 -0.000091522 0.000049146 -0.000094177 13 6 0.000436243 0.000625311 -0.000147805 14 6 -0.000650660 -0.000654134 0.000185528 15 1 0.000147975 0.000116223 -0.000014749 16 1 -0.000184765 -0.000087400 -0.000155052 17 1 -0.000088091 -0.000064461 -0.000138155 18 1 0.000008957 0.000039236 0.000044662 19 1 0.000382416 0.000113335 -0.000081749 20 1 -0.000053248 -0.000010155 0.000012719 21 1 0.000032871 0.000020219 0.000013069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654134 RMS 0.000183512 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9544294995 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000046 0.000039 -0.000060 Rot= 1.000000 0.000010 -0.000007 -0.000002 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034851001 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51763366D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.98D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10933 -24.64802 -10.17196 -10.17097 -10.16580 Alpha occ. eigenvalues -- -10.16068 -10.15276 -10.15259 -5.27934 -3.64012 Alpha occ. eigenvalues -- -3.63665 -3.63592 -1.16498 -0.80770 -0.76077 Alpha occ. eigenvalues -- -0.71200 -0.65203 -0.62004 -0.57004 -0.51473 Alpha occ. eigenvalues -- -0.47206 -0.46754 -0.44936 -0.44104 -0.43055 Alpha occ. eigenvalues -- -0.41338 -0.40920 -0.39091 -0.37099 -0.36563 Alpha occ. eigenvalues -- -0.35552 -0.35467 -0.34007 -0.33067 -0.28817 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00748 0.00508 0.01399 0.01889 0.03327 Alpha virt. eigenvalues -- 0.03658 0.04071 0.05091 0.05547 0.05894 Alpha virt. eigenvalues -- 0.06264 0.07219 0.08215 0.08562 0.08832 Alpha virt. eigenvalues -- 0.09914 0.10349 0.10756 0.11369 0.11578 Alpha virt. eigenvalues -- 0.11925 0.12468 0.12823 0.13480 0.14438 Alpha virt. eigenvalues -- 0.14669 0.15237 0.15685 0.16236 0.16392 Alpha virt. eigenvalues -- 0.17203 0.18171 0.20081 0.20536 0.20810 Alpha virt. eigenvalues -- 0.21165 0.22859 0.22955 0.24354 0.24942 Alpha virt. eigenvalues -- 0.25714 0.26264 0.26771 0.28081 0.29526 Alpha virt. eigenvalues -- 0.30319 0.30516 0.30946 0.32898 0.33441 Alpha virt. eigenvalues -- 0.33965 0.35538 0.36194 0.36937 0.37653 Alpha virt. eigenvalues -- 0.39796 0.41179 0.42067 0.42237 0.43506 Alpha virt. eigenvalues -- 0.44414 0.46193 0.46723 0.47217 0.48904 Alpha virt. eigenvalues -- 0.51219 0.51368 0.52130 0.54713 0.55203 Alpha virt. eigenvalues -- 0.55737 0.57293 0.58145 0.60243 0.60993 Alpha virt. eigenvalues -- 0.62167 0.62970 0.63690 0.63860 0.65087 Alpha virt. eigenvalues -- 0.66343 0.67078 0.67331 0.70542 0.70852 Alpha virt. eigenvalues -- 0.71896 0.72296 0.73420 0.74229 0.75127 Alpha virt. eigenvalues -- 0.75465 0.76394 0.77446 0.80271 0.80914 Alpha virt. eigenvalues -- 0.83218 0.85816 0.86592 0.88231 0.89282 Alpha virt. eigenvalues -- 0.92252 0.94066 0.95530 0.97493 0.98451 Alpha virt. eigenvalues -- 1.04020 1.05349 1.06678 1.08578 1.09048 Alpha virt. eigenvalues -- 1.13134 1.14738 1.15532 1.18238 1.18943 Alpha virt. eigenvalues -- 1.23338 1.23890 1.25432 1.27080 1.28450 Alpha virt. eigenvalues -- 1.29360 1.31110 1.32959 1.35482 1.36868 Alpha virt. eigenvalues -- 1.38140 1.38587 1.39953 1.43551 1.44086 Alpha virt. eigenvalues -- 1.46142 1.47691 1.48672 1.51014 1.52498 Alpha virt. eigenvalues -- 1.57119 1.65120 1.68292 1.69490 1.73072 Alpha virt. eigenvalues -- 1.73785 1.77894 1.80020 1.80537 1.82440 Alpha virt. eigenvalues -- 1.84261 1.86700 1.87265 1.88362 1.89874 Alpha virt. eigenvalues -- 1.91719 1.93553 1.97973 1.99952 2.02090 Alpha virt. eigenvalues -- 2.02897 2.07612 2.09213 2.11943 2.14073 Alpha virt. eigenvalues -- 2.16154 2.18111 2.19697 2.21558 2.22876 Alpha virt. eigenvalues -- 2.23698 2.25751 2.27147 2.28569 2.30693 Alpha virt. eigenvalues -- 2.32626 2.33625 2.35012 2.37596 2.38646 Alpha virt. eigenvalues -- 2.39610 2.42709 2.43700 2.46496 2.47291 Alpha virt. eigenvalues -- 2.51790 2.56418 2.57194 2.60938 2.64488 Alpha virt. eigenvalues -- 2.70397 2.73795 2.75565 2.76791 2.78089 Alpha virt. eigenvalues -- 2.80010 2.80996 2.81516 2.83521 2.84840 Alpha virt. eigenvalues -- 2.87143 2.90127 2.91239 2.98237 3.03606 Alpha virt. eigenvalues -- 3.12077 3.20675 3.21807 3.23847 3.26796 Alpha virt. eigenvalues -- 3.27665 3.28784 3.29474 3.32875 3.35954 Alpha virt. eigenvalues -- 3.40612 3.41858 3.43955 3.44708 3.47418 Alpha virt. eigenvalues -- 3.49568 3.51061 3.52690 3.54728 3.55509 Alpha virt. eigenvalues -- 3.55929 3.58785 3.60679 3.60856 3.63599 Alpha virt. eigenvalues -- 3.65357 3.65869 3.69897 3.72946 3.73957 Alpha virt. eigenvalues -- 3.80094 3.81731 3.85900 3.90936 3.93765 Alpha virt. eigenvalues -- 4.18916 4.19756 4.21176 4.23247 4.23782 Alpha virt. eigenvalues -- 4.27814 4.31095 4.39793 4.41946 4.42218 Alpha virt. eigenvalues -- 4.46352 5.97213 6.40378 6.43791 6.49415 Alpha virt. eigenvalues -- 9.10140 9.10286 9.23257 9.27067 9.46482 Alpha virt. eigenvalues -- 11.54710 11.66598 11.74048 23.85184 23.89654 Alpha virt. eigenvalues -- 23.96532 23.99475 24.01444 24.04318 66.89341 Alpha virt. eigenvalues -- 141.47447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761071 0.238688 0.013842 -0.053821 0.042970 -0.024208 2 Si 0.238688 11.528788 0.297911 -0.063296 -0.043019 0.001732 3 C 0.013842 0.297911 5.728868 0.092580 -0.066565 0.012145 4 C -0.053821 -0.063296 0.092580 5.301657 0.125313 -0.032587 5 C 0.042970 -0.043019 -0.066565 0.125313 5.382203 0.399101 6 H -0.024208 0.001732 0.012145 -0.032587 0.399101 0.608708 7 H -0.081777 0.018634 -0.009744 -0.049600 0.463907 -0.040303 8 H -0.008265 0.014369 -0.069963 0.453297 -0.054532 -0.008789 9 H 0.018736 0.003667 -0.018927 0.396437 -0.042536 -0.000700 10 H -0.015249 -0.006530 0.400896 -0.056425 0.020182 -0.000147 11 H 0.000964 -0.034278 0.383651 -0.018099 0.013582 -0.000185 12 F 0.049176 0.290269 0.017283 -0.008235 -0.025242 -0.000070 13 C -0.030185 0.267349 -0.077387 0.071130 -0.017041 -0.000993 14 C 0.042920 -0.111976 -0.003643 0.004083 -0.016719 -0.000150 15 H -0.001428 -0.002845 -0.000601 -0.000464 -0.000455 0.000001 16 H 0.000504 0.007071 0.000728 0.000311 -0.000079 -0.000000 17 H -0.005018 -0.000079 -0.002035 -0.000474 0.001950 0.000007 18 H -0.000498 -0.031264 -0.010904 0.001024 0.001520 0.000008 19 H -0.000914 0.001127 0.007423 -0.006253 -0.001704 0.000031 20 H 0.396580 -0.029287 -0.001297 0.014186 -0.015871 -0.001316 21 H 0.373831 -0.010418 -0.014208 0.013286 -0.035280 -0.012368 7 8 9 10 11 12 1 C -0.081777 -0.008265 0.018736 -0.015249 0.000964 0.049176 2 Si 0.018634 0.014369 0.003667 -0.006530 -0.034278 0.290269 3 C -0.009744 -0.069963 -0.018927 0.400896 0.383651 0.017283 4 C -0.049600 0.453297 0.396437 -0.056425 -0.018099 -0.008235 5 C 0.463907 -0.054532 -0.042536 0.020182 0.013582 -0.025242 6 H -0.040303 -0.008789 -0.000700 -0.000147 -0.000185 -0.000070 7 H 0.588018 0.007966 -0.007815 0.000816 -0.000245 -0.000655 8 H 0.007966 0.604628 -0.040334 0.007618 -0.010775 -0.000154 9 H -0.007815 -0.040334 0.604924 -0.011549 -0.000670 -0.000046 10 H 0.000816 0.007618 -0.011549 0.563163 -0.030105 -0.001546 11 H -0.000245 -0.010775 -0.000670 -0.030105 0.575090 0.000668 12 F -0.000655 -0.000154 -0.000046 -0.001546 0.000668 9.253032 13 C 0.000835 -0.001159 -0.001451 -0.001282 0.001494 -0.023168 14 C -0.000695 -0.000117 0.000349 -0.001711 0.002821 -0.020058 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003261 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000237 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000511 18 H 0.000003 0.000057 -0.000001 0.000028 0.001409 -0.003738 19 H 0.000000 0.000170 0.000021 0.000037 0.000427 0.002345 20 H -0.008475 -0.000140 -0.000179 0.000020 0.000007 -0.002599 21 H 0.007510 0.001016 -0.000133 -0.000136 -0.000176 0.000629 13 14 15 16 17 18 1 C -0.030185 0.042920 -0.001428 0.000504 -0.005018 -0.000498 2 Si 0.267349 -0.111976 -0.002845 0.007071 -0.000079 -0.031264 3 C -0.077387 -0.003643 -0.000601 0.000728 -0.002035 -0.010904 4 C 0.071130 0.004083 -0.000464 0.000311 -0.000474 0.001024 5 C -0.017041 -0.016719 -0.000455 -0.000079 0.001950 0.001520 6 H -0.000993 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000835 -0.000695 0.000003 -0.000000 0.000006 0.000003 8 H -0.001159 -0.000117 0.000003 -0.000001 0.000010 0.000057 9 H -0.001451 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001282 -0.001711 0.000006 0.000004 0.000001 0.000028 11 H 0.001494 0.002821 0.000005 -0.000016 0.000015 0.001409 12 F -0.023168 -0.020058 0.003261 -0.000237 -0.000511 -0.003738 13 C 5.539757 0.071135 -0.068917 -0.029243 -0.046064 0.413302 14 C 0.071135 5.340521 0.444735 0.396582 0.415941 -0.027042 15 H -0.068917 0.444735 0.547986 -0.031150 -0.031767 -0.005103 16 H -0.029243 0.396582 -0.031150 0.587424 -0.032859 -0.007517 17 H -0.046064 0.415941 -0.031767 -0.032859 0.577425 0.007555 18 H 0.413302 -0.027042 -0.005103 -0.007517 0.007555 0.572665 19 H 0.378806 -0.040101 0.007441 -0.007954 -0.005963 -0.035261 20 H -0.004188 0.002006 0.000072 0.000009 -0.000206 -0.000100 21 H 0.009814 -0.002970 0.000087 -0.000101 0.000604 -0.000045 19 20 21 1 C -0.000914 0.396580 0.373831 2 Si 0.001127 -0.029287 -0.010418 3 C 0.007423 -0.001297 -0.014208 4 C -0.006253 0.014186 0.013286 5 C -0.001704 -0.015871 -0.035280 6 H 0.000031 -0.001316 -0.012368 7 H 0.000000 -0.008475 0.007510 8 H 0.000170 -0.000140 0.001016 9 H 0.000021 -0.000179 -0.000133 10 H 0.000037 0.000020 -0.000136 11 H 0.000427 0.000007 -0.000176 12 F 0.002345 -0.002599 0.000629 13 C 0.378806 -0.004188 0.009814 14 C -0.040101 0.002006 -0.002970 15 H 0.007441 0.000072 0.000087 16 H -0.007954 0.000009 -0.000101 17 H -0.005963 -0.000206 0.000604 18 H -0.035261 -0.000100 -0.000045 19 H 0.579659 0.000099 -0.000066 20 H 0.000099 0.561165 -0.031822 21 H -0.000066 -0.031822 0.578058 Mulliken charges: 1 1 C -0.717920 2 Si 1.663384 3 C -0.680053 4 C -0.184051 5 C -0.131686 6 H 0.100084 7 H 0.111609 8 H 0.105095 9 H 0.100205 10 H 0.131908 11 H 0.114416 12 F -0.530406 13 C -0.452545 14 C -0.495910 15 H 0.139131 16 H 0.116524 17 H 0.121462 18 H 0.123901 19 H 0.120628 20 H 0.121336 21 H 0.122888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473696 2 Si 1.663384 3 C -0.433730 4 C 0.021249 5 C 0.080007 12 F -0.530406 13 C -0.208016 14 C -0.118793 APT charges: 1 1 C -0.294215 2 Si 1.581297 3 C -0.291251 4 C 0.115278 5 C 0.120509 6 H -0.059670 7 H -0.039936 8 H -0.044861 9 H -0.054470 10 H -0.019835 11 H -0.002936 12 F -0.695474 13 C -0.276379 14 C 0.091203 15 H -0.007609 16 H -0.047056 17 H -0.015276 18 H -0.026402 19 H -0.013660 20 H -0.008733 21 H -0.010523 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313472 2 Si 1.581297 3 C -0.314022 4 C 0.015946 5 C 0.020903 12 F -0.695474 13 C -0.316441 14 C 0.021263 Electronic spatial extent (au): = 1312.7010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3862 Y= 0.5026 Z= -1.7652 Tot= 1.8756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2819 YY= -57.9180 ZZ= -60.6421 XY= 0.3410 XZ= -1.9508 YZ= 1.3186 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3321 YY= 0.6960 ZZ= -2.0281 XY= 0.3410 XZ= -1.9508 YZ= 1.3186 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0345 YYY= -6.4820 ZZZ= 4.9900 XYY= 2.1051 XXY= -3.2923 XXZ= 4.4403 XZZ= -1.1947 YZZ= 2.0649 YYZ= 3.0959 XYZ= 2.3999 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7382 YYYY= -363.3776 ZZZZ= -288.9291 XXXY= -7.4251 XXXZ= 4.1042 YYYX= -6.3586 YYYZ= -8.9109 ZZZX= 2.2321 ZZZY= -3.1493 XXYY= -256.2782 XXZZ= -241.9856 YYZZ= -107.1472 XXYZ= -5.0396 YYXZ= 1.6956 ZZXY= 1.3745 N-N= 4.849544294995D+02 E-N=-2.446259515137D+03 KE= 6.240419653467D+02 Exact polarizability: 108.052 0.767 88.503 -0.645 2.801 80.901 Approx polarizability: 132.813 -0.463 124.767 -0.231 0.452 122.099 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006477 -0.000019026 0.000124654 2 14 -0.000046892 0.000167791 -0.000466026 3 6 -0.000071492 0.000011565 0.000064762 4 6 0.000091882 0.000006531 -0.000009443 5 6 -0.000035095 0.000051682 -0.000071818 6 1 -0.000007180 0.000011038 0.000024435 7 1 -0.000019677 -0.000054601 -0.000029355 8 1 0.000014629 -0.000060700 -0.000020898 9 1 -0.000001126 0.000022999 0.000021236 10 1 0.000051483 -0.000027626 0.000006013 11 1 -0.000028679 0.000030728 -0.000024618 12 9 0.000091556 -0.000050080 0.000094350 13 6 -0.000446687 -0.000628836 0.000134800 14 6 0.000662076 0.000662473 -0.000178112 15 1 -0.000150114 -0.000113883 0.000008407 16 1 0.000182953 0.000089979 0.000159487 17 1 0.000088725 0.000063471 0.000140146 18 1 -0.000008822 -0.000037453 -0.000045881 19 1 -0.000379828 -0.000115354 0.000091366 20 1 0.000052356 0.000009385 -0.000011478 21 1 -0.000033591 -0.000020081 -0.000012026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662473 RMS 0.000185028 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9197842906 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000079 0.000059 0.000010 Rot= 1.000000 0.000010 0.000002 -0.000007 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034850926 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51535545D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.97D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64795 -10.17197 -10.17094 -10.16617 Alpha occ. eigenvalues -- -10.16094 -10.15271 -10.15261 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63588 -1.16487 -0.80767 -0.76015 Alpha occ. eigenvalues -- -0.71198 -0.65209 -0.62047 -0.57002 -0.51462 Alpha occ. eigenvalues -- -0.47203 -0.46749 -0.44909 -0.44084 -0.43050 Alpha occ. eigenvalues -- -0.41330 -0.40911 -0.39089 -0.37089 -0.36560 Alpha occ. eigenvalues -- -0.35580 -0.35469 -0.34009 -0.33068 -0.28831 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01394 0.01890 0.03327 Alpha virt. eigenvalues -- 0.03659 0.04076 0.05093 0.05548 0.05894 Alpha virt. eigenvalues -- 0.06267 0.07223 0.08215 0.08565 0.08829 Alpha virt. eigenvalues -- 0.09917 0.10348 0.10757 0.11353 0.11568 Alpha virt. eigenvalues -- 0.11925 0.12462 0.12825 0.13473 0.14443 Alpha virt. eigenvalues -- 0.14670 0.15241 0.15691 0.16229 0.16390 Alpha virt. eigenvalues -- 0.17202 0.18165 0.20077 0.20549 0.20805 Alpha virt. eigenvalues -- 0.21163 0.22858 0.22943 0.24334 0.24920 Alpha virt. eigenvalues -- 0.25702 0.26266 0.26749 0.28079 0.29526 Alpha virt. eigenvalues -- 0.30317 0.30496 0.30931 0.32898 0.33444 Alpha virt. eigenvalues -- 0.33959 0.35541 0.36196 0.36940 0.37665 Alpha virt. eigenvalues -- 0.39793 0.41180 0.42071 0.42225 0.43506 Alpha virt. eigenvalues -- 0.44432 0.46188 0.46694 0.47215 0.48902 Alpha virt. eigenvalues -- 0.51177 0.51346 0.52117 0.54715 0.55179 Alpha virt. eigenvalues -- 0.55710 0.57297 0.58154 0.60238 0.60994 Alpha virt. eigenvalues -- 0.62173 0.62979 0.63685 0.63866 0.65080 Alpha virt. eigenvalues -- 0.66337 0.67083 0.67327 0.70559 0.70860 Alpha virt. eigenvalues -- 0.71896 0.72312 0.73402 0.74231 0.75106 Alpha virt. eigenvalues -- 0.75426 0.76429 0.77441 0.80249 0.80912 Alpha virt. eigenvalues -- 0.83213 0.85841 0.86610 0.88229 0.89286 Alpha virt. eigenvalues -- 0.92251 0.94005 0.95527 0.97475 0.98429 Alpha virt. eigenvalues -- 1.04028 1.05360 1.06660 1.08566 1.09025 Alpha virt. eigenvalues -- 1.13145 1.14711 1.15522 1.18230 1.18953 Alpha virt. eigenvalues -- 1.23278 1.23879 1.25424 1.27046 1.28437 Alpha virt. eigenvalues -- 1.29361 1.31052 1.32944 1.35454 1.36856 Alpha virt. eigenvalues -- 1.38143 1.38585 1.39954 1.43545 1.44080 Alpha virt. eigenvalues -- 1.46143 1.47701 1.48677 1.51031 1.52499 Alpha virt. eigenvalues -- 1.57110 1.65115 1.68292 1.69481 1.72973 Alpha virt. eigenvalues -- 1.73679 1.77953 1.80092 1.80506 1.82432 Alpha virt. eigenvalues -- 1.84289 1.86711 1.87238 1.88391 1.89891 Alpha virt. eigenvalues -- 1.91682 1.93532 1.98110 1.99845 2.02054 Alpha virt. eigenvalues -- 2.02913 2.07619 2.09204 2.11939 2.14052 Alpha virt. eigenvalues -- 2.16131 2.18149 2.19671 2.21551 2.22845 Alpha virt. eigenvalues -- 2.23687 2.25741 2.27147 2.28569 2.30683 Alpha virt. eigenvalues -- 2.32548 2.33658 2.35013 2.37548 2.38623 Alpha virt. eigenvalues -- 2.39613 2.42708 2.43730 2.46496 2.47270 Alpha virt. eigenvalues -- 2.51790 2.56410 2.57196 2.60928 2.64454 Alpha virt. eigenvalues -- 2.70424 2.73787 2.75527 2.76774 2.78107 Alpha virt. eigenvalues -- 2.80023 2.80920 2.81524 2.83459 2.84835 Alpha virt. eigenvalues -- 2.87117 2.90116 2.91209 2.98234 3.03605 Alpha virt. eigenvalues -- 3.11962 3.20607 3.21801 3.23574 3.26772 Alpha virt. eigenvalues -- 3.27621 3.28581 3.29421 3.32951 3.35973 Alpha virt. eigenvalues -- 3.40584 3.41886 3.44081 3.44737 3.47426 Alpha virt. eigenvalues -- 3.49541 3.51121 3.52578 3.54689 3.55505 Alpha virt. eigenvalues -- 3.55922 3.58791 3.60674 3.60858 3.63583 Alpha virt. eigenvalues -- 3.65358 3.65872 3.69917 3.72952 3.73944 Alpha virt. eigenvalues -- 3.80103 3.81731 3.85859 3.90925 3.93711 Alpha virt. eigenvalues -- 4.18887 4.19661 4.21140 4.23223 4.23799 Alpha virt. eigenvalues -- 4.27822 4.31104 4.39506 4.41364 4.42204 Alpha virt. eigenvalues -- 4.46332 5.97231 6.40385 6.43800 6.49429 Alpha virt. eigenvalues -- 9.10144 9.10289 9.23264 9.27062 9.46473 Alpha virt. eigenvalues -- 11.54716 11.66583 11.74021 23.85180 23.89417 Alpha virt. eigenvalues -- 23.96520 23.99477 24.01493 24.04325 66.89342 Alpha virt. eigenvalues -- 141.47463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760001 0.238733 0.014405 -0.053770 0.043218 -0.024256 2 Si 0.238733 11.529351 0.297674 -0.063013 -0.043165 0.001755 3 C 0.014405 0.297674 5.728670 0.093360 -0.067255 0.012112 4 C -0.053770 -0.063013 0.093360 5.300769 0.125522 -0.032467 5 C 0.043218 -0.043165 -0.067255 0.125522 5.382198 0.399001 6 H -0.024256 0.001755 0.012112 -0.032467 0.399001 0.608802 7 H -0.081692 0.018629 -0.009731 -0.049603 0.463860 -0.040301 8 H -0.008246 0.014357 -0.069921 0.453235 -0.054492 -0.008793 9 H 0.018725 0.003661 -0.018983 0.396518 -0.042537 -0.000699 10 H -0.015251 -0.006528 0.400869 -0.056300 0.020142 -0.000147 11 H 0.000922 -0.034224 0.383565 -0.018201 0.013655 -0.000186 12 F 0.049260 0.290275 0.017327 -0.008285 -0.025250 -0.000070 13 C -0.029847 0.267673 -0.077507 0.070953 -0.017143 -0.000992 14 C 0.042637 -0.111835 -0.003510 0.004029 -0.016600 -0.000149 15 H -0.001417 -0.002787 -0.000602 -0.000460 -0.000455 0.000001 16 H 0.000505 0.007010 0.000725 0.000303 -0.000074 -0.000000 17 H -0.005007 -0.000041 -0.002037 -0.000477 0.001952 0.000007 18 H -0.000481 -0.031508 -0.011008 0.001026 0.001560 0.000008 19 H -0.000889 0.001104 0.007479 -0.006283 -0.001758 0.000031 20 H 0.396576 -0.029301 -0.001299 0.014197 -0.015844 -0.001313 21 H 0.373971 -0.010432 -0.014197 0.013191 -0.035250 -0.012396 7 8 9 10 11 12 1 C -0.081692 -0.008246 0.018725 -0.015251 0.000922 0.049260 2 Si 0.018629 0.014357 0.003661 -0.006528 -0.034224 0.290275 3 C -0.009731 -0.069921 -0.018983 0.400869 0.383565 0.017327 4 C -0.049603 0.453235 0.396518 -0.056300 -0.018201 -0.008285 5 C 0.463860 -0.054492 -0.042537 0.020142 0.013655 -0.025250 6 H -0.040301 -0.008793 -0.000699 -0.000147 -0.000186 -0.000070 7 H 0.588014 0.007962 -0.007816 0.000813 -0.000246 -0.000651 8 H 0.007962 0.604629 -0.040331 0.007612 -0.010781 -0.000154 9 H -0.007816 -0.040331 0.604892 -0.011541 -0.000668 -0.000046 10 H 0.000813 0.007612 -0.011541 0.563092 -0.030101 -0.001548 11 H -0.000246 -0.010781 -0.000668 -0.030101 0.575195 0.000669 12 F -0.000651 -0.000154 -0.000046 -0.001548 0.000669 9.252981 13 C 0.000827 -0.001160 -0.001449 -0.001282 0.001483 -0.023379 14 C -0.000692 -0.000121 0.000348 -0.001714 0.002827 -0.019923 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003255 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000232 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000515 18 H 0.000003 0.000058 -0.000001 0.000028 0.001429 -0.003767 19 H 0.000001 0.000171 0.000021 0.000037 0.000429 0.002355 20 H -0.008469 -0.000140 -0.000178 0.000020 0.000007 -0.002607 21 H 0.007511 0.001015 -0.000133 -0.000136 -0.000176 0.000629 13 14 15 16 17 18 1 C -0.029847 0.042637 -0.001417 0.000505 -0.005007 -0.000481 2 Si 0.267673 -0.111835 -0.002787 0.007010 -0.000041 -0.031508 3 C -0.077507 -0.003510 -0.000602 0.000725 -0.002037 -0.011008 4 C 0.070953 0.004029 -0.000460 0.000303 -0.000477 0.001026 5 C -0.017143 -0.016600 -0.000455 -0.000074 0.001952 0.001560 6 H -0.000992 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000827 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001160 -0.000121 0.000003 -0.000001 0.000010 0.000058 9 H -0.001449 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001282 -0.001714 0.000006 0.000004 0.000001 0.000028 11 H 0.001483 0.002827 0.000005 -0.000015 0.000015 0.001429 12 F -0.023379 -0.019923 0.003255 -0.000232 -0.000515 -0.003767 13 C 5.537210 0.073796 -0.068824 -0.028498 -0.046203 0.412792 14 C 0.073796 5.336895 0.444636 0.396215 0.416017 -0.026215 15 H -0.068824 0.444636 0.547722 -0.031058 -0.031769 -0.005021 16 H -0.028498 0.396215 -0.031058 0.586434 -0.032791 -0.007337 17 H -0.046203 0.416017 -0.031769 -0.032791 0.577204 0.007469 18 H 0.412792 -0.026215 -0.005021 -0.007337 0.007469 0.572083 19 H 0.378146 -0.039354 0.007353 -0.007767 -0.005879 -0.035180 20 H -0.004137 0.001965 0.000072 0.000009 -0.000205 -0.000101 21 H 0.009747 -0.002936 0.000086 -0.000100 0.000602 -0.000045 19 20 21 1 C -0.000889 0.396576 0.373971 2 Si 0.001104 -0.029301 -0.010432 3 C 0.007479 -0.001299 -0.014197 4 C -0.006283 0.014197 0.013191 5 C -0.001758 -0.015844 -0.035250 6 H 0.000031 -0.001313 -0.012396 7 H 0.000001 -0.008469 0.007511 8 H 0.000171 -0.000140 0.001015 9 H 0.000021 -0.000178 -0.000133 10 H 0.000037 0.000020 -0.000136 11 H 0.000429 0.000007 -0.000176 12 F 0.002355 -0.002607 0.000629 13 C 0.378146 -0.004137 0.009747 14 C -0.039354 0.001965 -0.002936 15 H 0.007353 0.000072 0.000086 16 H -0.007767 0.000009 -0.000100 17 H -0.005879 -0.000205 0.000602 18 H -0.035180 -0.000101 -0.000045 19 H 0.579096 0.000100 -0.000065 20 H 0.000100 0.561236 -0.031859 21 H -0.000065 -0.031859 0.578131 Mulliken charges: 1 1 C -0.718093 2 Si 1.662611 3 C -0.680134 4 C -0.184244 5 C -0.131284 6 H 0.100053 7 H 0.111573 8 H 0.105089 9 H 0.100215 10 H 0.131923 11 H 0.114396 12 F -0.530324 13 C -0.452205 14 C -0.496312 15 H 0.139251 16 H 0.116669 17 H 0.121642 18 H 0.124208 19 H 0.120852 20 H 0.121272 21 H 0.122841 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473980 2 Si 1.662611 3 C -0.433815 4 C 0.021060 5 C 0.080343 12 F -0.530324 13 C -0.207145 14 C -0.118751 APT charges: 1 1 C -0.294174 2 Si 1.581340 3 C -0.291164 4 C 0.115270 5 C 0.120505 6 H -0.059732 7 H -0.039938 8 H -0.044852 9 H -0.054442 10 H -0.019786 11 H -0.002978 12 F -0.695530 13 C -0.277328 14 C 0.091156 15 H -0.007517 16 H -0.046500 17 H -0.015260 18 H -0.026305 19 H -0.013418 20 H -0.008754 21 H -0.010592 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313520 2 Si 1.581340 3 C -0.313928 4 C 0.015976 5 C 0.020835 12 F -0.695530 13 C -0.317051 14 C 0.021878 Electronic spatial extent (au): = 1312.8176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3847 Y= 0.5021 Z= -1.7662 Tot= 1.8761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2746 YY= -57.9158 ZZ= -60.6509 XY= 0.3563 XZ= -1.9417 YZ= 1.3196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3392 YY= 0.6980 ZZ= -2.0371 XY= 0.3563 XZ= -1.9417 YZ= 1.3196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1322 YYY= -6.4974 ZZZ= 4.9893 XYY= 2.1129 XXY= -3.2300 XXZ= 4.4559 XZZ= -1.2192 YZZ= 2.0652 YYZ= 3.0943 XYZ= 2.3931 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2810 YYYY= -363.4965 ZZZZ= -288.9484 XXXY= -7.1784 XXXZ= 3.9929 YYYX= -6.4596 YYYZ= -8.9283 ZZZX= 2.2198 ZZZY= -3.1618 XXYY= -256.3240 XXZZ= -242.0631 YYZZ= -107.1775 XXYZ= -5.1144 YYXZ= 1.6676 ZZXY= 1.3609 N-N= 4.849197842906D+02 E-N=-2.446186978558D+03 KE= 6.240368025637D+02 Exact polarizability: 108.086 0.794 88.528 -0.629 2.807 80.904 Approx polarizability: 132.855 -0.421 124.810 -0.203 0.461 122.105 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036173 -0.000093142 0.000098562 2 14 -0.000334205 0.000452482 0.000001854 3 6 -0.000058246 -0.000033799 -0.000044419 4 6 0.000137474 0.000012181 0.000082133 5 6 -0.000100236 0.000080050 -0.000124607 6 1 -0.000032768 0.000003199 0.000036354 7 1 0.000009172 -0.000052861 -0.000022443 8 1 0.000020248 -0.000047450 -0.000008867 9 1 0.000001339 0.000025865 0.000020259 10 1 0.000049385 -0.000008406 0.000014315 11 1 -0.000043788 0.000008688 -0.000021932 12 9 0.000065919 -0.000036856 0.000003870 13 6 0.000752956 0.000000858 0.000349504 14 6 -0.000841268 -0.000082989 -0.000313251 15 1 -0.000084220 -0.000187293 -0.000064549 16 1 -0.000080683 -0.000201176 -0.000015507 17 1 0.000181549 0.000061289 0.000059475 18 1 0.000378962 0.000124259 -0.000103470 19 1 -0.000056303 0.000025387 0.000064060 20 1 0.000047042 -0.000009720 -0.000004440 21 1 0.000023847 -0.000040566 -0.000006902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841268 RMS 0.000188514 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9574212028 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000079 -0.000059 -0.000010 Rot= 1.000000 -0.000010 -0.000002 0.000007 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034850906 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51794219D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.89D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64779 -10.17197 -10.17106 -10.16579 Alpha occ. eigenvalues -- -10.16069 -10.15289 -10.15259 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16468 -0.80781 -0.76072 Alpha occ. eigenvalues -- -0.71208 -0.65212 -0.62006 -0.57011 -0.51458 Alpha occ. eigenvalues -- -0.47210 -0.46754 -0.44940 -0.44096 -0.43054 Alpha occ. eigenvalues -- -0.41329 -0.40897 -0.39084 -0.37112 -0.36570 Alpha occ. eigenvalues -- -0.35548 -0.35474 -0.34008 -0.33070 -0.28824 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01399 0.01890 0.03324 Alpha virt. eigenvalues -- 0.03654 0.04069 0.05094 0.05547 0.05894 Alpha virt. eigenvalues -- 0.06265 0.07212 0.08215 0.08563 0.08837 Alpha virt. eigenvalues -- 0.09906 0.10345 0.10766 0.11371 0.11571 Alpha virt. eigenvalues -- 0.11922 0.12475 0.12821 0.13472 0.14433 Alpha virt. eigenvalues -- 0.14674 0.15239 0.15680 0.16234 0.16398 Alpha virt. eigenvalues -- 0.17193 0.18171 0.20083 0.20545 0.20806 Alpha virt. eigenvalues -- 0.21158 0.22852 0.22939 0.24367 0.24942 Alpha virt. eigenvalues -- 0.25715 0.26258 0.26769 0.28083 0.29522 Alpha virt. eigenvalues -- 0.30327 0.30530 0.30926 0.32900 0.33463 Alpha virt. eigenvalues -- 0.33979 0.35512 0.36186 0.36944 0.37651 Alpha virt. eigenvalues -- 0.39801 0.41174 0.42051 0.42244 0.43496 Alpha virt. eigenvalues -- 0.44418 0.46189 0.46726 0.47215 0.48904 Alpha virt. eigenvalues -- 0.51221 0.51350 0.52147 0.54727 0.55199 Alpha virt. eigenvalues -- 0.55740 0.57294 0.58148 0.60241 0.60987 Alpha virt. eigenvalues -- 0.62133 0.63014 0.63681 0.63855 0.65066 Alpha virt. eigenvalues -- 0.66351 0.67069 0.67314 0.70541 0.70835 Alpha virt. eigenvalues -- 0.71904 0.72283 0.73427 0.74254 0.75127 Alpha virt. eigenvalues -- 0.75460 0.76385 0.77448 0.80278 0.80954 Alpha virt. eigenvalues -- 0.83229 0.85843 0.86564 0.88229 0.89261 Alpha virt. eigenvalues -- 0.92232 0.94136 0.95544 0.97453 0.98420 Alpha virt. eigenvalues -- 1.03990 1.05320 1.06674 1.08561 1.09057 Alpha virt. eigenvalues -- 1.13103 1.14726 1.15532 1.18226 1.18946 Alpha virt. eigenvalues -- 1.23357 1.23903 1.25469 1.27076 1.28446 Alpha virt. eigenvalues -- 1.29375 1.31101 1.32950 1.35498 1.36897 Alpha virt. eigenvalues -- 1.38135 1.38565 1.39960 1.43567 1.44086 Alpha virt. eigenvalues -- 1.46123 1.47667 1.48679 1.51039 1.52518 Alpha virt. eigenvalues -- 1.57140 1.65103 1.68292 1.69484 1.72947 Alpha virt. eigenvalues -- 1.73892 1.77948 1.79957 1.80574 1.82425 Alpha virt. eigenvalues -- 1.84293 1.86672 1.87312 1.88350 1.89859 Alpha virt. eigenvalues -- 1.91681 1.93593 1.97938 1.99923 2.02082 Alpha virt. eigenvalues -- 2.02903 2.07589 2.09210 2.12064 2.14112 Alpha virt. eigenvalues -- 2.16166 2.18059 2.19696 2.21547 2.22860 Alpha virt. eigenvalues -- 2.23699 2.25762 2.27147 2.28587 2.30702 Alpha virt. eigenvalues -- 2.32610 2.33629 2.35005 2.37608 2.38644 Alpha virt. eigenvalues -- 2.39594 2.42683 2.43666 2.46518 2.47324 Alpha virt. eigenvalues -- 2.51832 2.56415 2.57194 2.60872 2.64485 Alpha virt. eigenvalues -- 2.70406 2.73803 2.75565 2.76779 2.78107 Alpha virt. eigenvalues -- 2.80002 2.80974 2.81561 2.83505 2.84830 Alpha virt. eigenvalues -- 2.87110 2.90125 2.91211 2.98217 3.03596 Alpha virt. eigenvalues -- 3.12097 3.20681 3.21814 3.23830 3.26791 Alpha virt. eigenvalues -- 3.27652 3.28761 3.29497 3.32876 3.35971 Alpha virt. eigenvalues -- 3.40592 3.41886 3.43956 3.44729 3.47395 Alpha virt. eigenvalues -- 3.49590 3.51036 3.52628 3.54751 3.55455 Alpha virt. eigenvalues -- 3.55909 3.58762 3.60685 3.60848 3.63624 Alpha virt. eigenvalues -- 3.65340 3.65853 3.69922 3.72942 3.73970 Alpha virt. eigenvalues -- 3.80069 3.81733 3.85875 3.90929 3.93781 Alpha virt. eigenvalues -- 4.18916 4.19763 4.21150 4.23250 4.23790 Alpha virt. eigenvalues -- 4.27789 4.31084 4.39798 4.41937 4.42225 Alpha virt. eigenvalues -- 4.46388 5.97225 6.40396 6.43813 6.49441 Alpha virt. eigenvalues -- 9.10158 9.10303 9.23277 9.27076 9.46460 Alpha virt. eigenvalues -- 11.54710 11.66538 11.74059 23.85185 23.89649 Alpha virt. eigenvalues -- 23.96531 23.99480 24.01450 24.04325 66.89346 Alpha virt. eigenvalues -- 141.47459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762251 0.238731 0.013921 -0.053654 0.041271 -0.024137 2 Si 0.238731 11.529217 0.297771 -0.063523 -0.042481 0.001720 3 C 0.013921 0.297771 5.730542 0.092226 -0.066699 0.012204 4 C -0.053654 -0.063523 0.092226 5.301430 0.125161 -0.032762 5 C 0.041271 -0.042481 -0.066699 0.125161 5.384129 0.399298 6 H -0.024137 0.001720 0.012204 -0.032762 0.399298 0.608478 7 H -0.081812 0.018617 -0.009902 -0.049469 0.463874 -0.040316 8 H -0.008226 0.014264 -0.070129 0.453561 -0.054603 -0.008745 9 H 0.018825 0.003673 -0.018779 0.396307 -0.042703 -0.000699 10 H -0.015237 -0.006653 0.400750 -0.056266 0.020276 -0.000147 11 H 0.000988 -0.034202 0.383826 -0.018298 0.013547 -0.000185 12 F 0.049228 0.290663 0.017283 -0.008092 -0.025492 -0.000069 13 C -0.030261 0.268295 -0.077306 0.071096 -0.017109 -0.001003 14 C 0.043425 -0.113664 -0.003954 0.004224 -0.016953 -0.000154 15 H -0.001475 -0.002914 -0.000640 -0.000455 -0.000481 0.000001 16 H 0.000494 0.007121 0.000732 0.000310 -0.000078 -0.000000 17 H -0.005034 0.000264 -0.001966 -0.000501 0.001973 0.000007 18 H -0.000513 -0.031347 -0.010834 0.001041 0.001496 0.000008 19 H -0.000906 0.001574 0.007515 -0.006383 -0.001779 0.000031 20 H 0.396342 -0.029293 -0.001269 0.014106 -0.015482 -0.001324 21 H 0.374028 -0.010562 -0.014389 0.013563 -0.035648 -0.012340 7 8 9 10 11 12 1 C -0.081812 -0.008226 0.018825 -0.015237 0.000988 0.049228 2 Si 0.018617 0.014264 0.003673 -0.006653 -0.034202 0.290663 3 C -0.009902 -0.070129 -0.018779 0.400750 0.383826 0.017283 4 C -0.049469 0.453561 0.396307 -0.056266 -0.018298 -0.008092 5 C 0.463874 -0.054603 -0.042703 0.020276 0.013547 -0.025492 6 H -0.040316 -0.008745 -0.000699 -0.000147 -0.000185 -0.000069 7 H 0.588015 0.007971 -0.007852 0.000815 -0.000246 -0.000651 8 H 0.007971 0.604614 -0.040332 0.007616 -0.010830 -0.000155 9 H -0.007852 -0.040332 0.605007 -0.011539 -0.000671 -0.000045 10 H 0.000815 0.007616 -0.011539 0.562994 -0.030077 -0.001545 11 H -0.000246 -0.010830 -0.000671 -0.030077 0.575046 0.000669 12 F -0.000651 -0.000155 -0.000045 -0.001545 0.000669 9.253422 13 C 0.000852 -0.001096 -0.001458 -0.001236 0.001451 -0.023630 14 C -0.000692 -0.000122 0.000348 -0.001714 0.002819 -0.020448 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003340 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000237 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000502 18 H 0.000003 0.000056 -0.000001 0.000029 0.001389 -0.003679 19 H 0.000000 0.000170 0.000022 0.000037 0.000437 0.002378 20 H -0.008432 -0.000139 -0.000178 0.000020 0.000007 -0.002594 21 H 0.007514 0.001009 -0.000135 -0.000136 -0.000177 0.000631 13 14 15 16 17 18 1 C -0.030261 0.043425 -0.001475 0.000494 -0.005034 -0.000513 2 Si 0.268295 -0.113664 -0.002914 0.007121 0.000264 -0.031347 3 C -0.077306 -0.003954 -0.000640 0.000732 -0.001966 -0.010834 4 C 0.071096 0.004224 -0.000455 0.000310 -0.000501 0.001041 5 C -0.017109 -0.016953 -0.000481 -0.000078 0.001973 0.001496 6 H -0.001003 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000852 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001096 -0.000122 0.000003 -0.000001 0.000010 0.000056 9 H -0.001458 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001236 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001451 0.002819 0.000005 -0.000016 0.000015 0.001389 12 F -0.023630 -0.020448 0.003340 -0.000237 -0.000502 -0.003679 13 C 5.538671 0.071765 -0.069831 -0.029046 -0.045379 0.414011 14 C 0.071765 5.341985 0.445281 0.396338 0.415261 -0.027324 15 H -0.069831 0.445281 0.548225 -0.031253 -0.031752 -0.005170 16 H -0.029046 0.396338 -0.031253 0.587373 -0.032711 -0.007541 17 H -0.045379 0.415261 -0.031752 -0.032711 0.577079 0.007509 18 H 0.414011 -0.027324 -0.005170 -0.007541 0.007509 0.572422 19 H 0.377652 -0.039913 0.007495 -0.007883 -0.005889 -0.035245 20 H -0.004209 0.001978 0.000073 0.000009 -0.000201 -0.000099 21 H 0.009894 -0.002893 0.000086 -0.000100 0.000585 -0.000048 19 20 21 1 C -0.000906 0.396342 0.374028 2 Si 0.001574 -0.029293 -0.010562 3 C 0.007515 -0.001269 -0.014389 4 C -0.006383 0.014106 0.013563 5 C -0.001779 -0.015482 -0.035648 6 H 0.000031 -0.001324 -0.012340 7 H 0.000000 -0.008432 0.007514 8 H 0.000170 -0.000139 0.001009 9 H 0.000022 -0.000178 -0.000135 10 H 0.000037 0.000020 -0.000136 11 H 0.000437 0.000007 -0.000177 12 F 0.002378 -0.002594 0.000631 13 C 0.377652 -0.004209 0.009894 14 C -0.039913 0.001978 -0.002893 15 H 0.007495 0.000073 0.000086 16 H -0.007883 0.000009 -0.000100 17 H -0.005889 -0.000201 0.000585 18 H -0.035245 -0.000099 -0.000048 19 H 0.580158 0.000100 -0.000068 20 H 0.000100 0.560876 -0.031771 21 H -0.000068 -0.031771 0.577834 Mulliken charges: 1 1 C -0.718247 2 Si 1.662729 3 C -0.680902 4 C -0.183621 5 C -0.131517 6 H 0.100134 7 H 0.111703 8 H 0.105104 9 H 0.100208 10 H 0.132003 11 H 0.114502 12 F -0.530475 13 C -0.452122 14 C -0.495592 15 H 0.139449 16 H 0.116486 17 H 0.121226 18 H 0.123836 19 H 0.120495 20 H 0.121480 21 H 0.123122 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473645 2 Si 1.662729 3 C -0.434397 4 C 0.021691 5 C 0.080319 12 F -0.530475 13 C -0.207791 14 C -0.118431 APT charges: 1 1 C -0.294174 2 Si 1.580980 3 C -0.291211 4 C 0.115258 5 C 0.120421 6 H -0.059492 7 H -0.039914 8 H -0.044852 9 H -0.054522 10 H -0.019765 11 H -0.002851 12 F -0.695769 13 C -0.276289 14 C 0.091119 15 H -0.007759 16 H -0.047006 17 H -0.015080 18 H -0.025836 19 H -0.014258 20 H -0.008571 21 H -0.010431 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313176 2 Si 1.580980 3 C -0.313827 4 C 0.015884 5 C 0.021015 12 F -0.695769 13 C -0.316383 14 C 0.021275 Electronic spatial extent (au): = 1312.6889 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3908 Y= 0.5066 Z= -1.7675 Tot= 1.8798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2735 YY= -57.9096 ZZ= -60.6620 XY= 0.3337 XZ= -1.9498 YZ= 1.3293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3415 YY= 0.7055 ZZ= -2.0470 XY= 0.3337 XZ= -1.9498 YZ= 1.3293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0455 YYY= -6.4374 ZZZ= 4.9965 XYY= 2.1274 XXY= -3.3106 XXZ= 4.4287 XZZ= -1.2500 YZZ= 2.0503 YYZ= 3.0968 XYZ= 2.4175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5747 YYYY= -363.2829 ZZZZ= -289.0059 XXXY= -7.6158 XXXZ= 3.9389 YYYX= -6.2891 YYYZ= -8.9059 ZZZX= 2.3192 ZZZY= -3.1268 XXYY= -256.1578 XXZZ= -242.1316 YYZZ= -107.1342 XXYZ= -5.0000 YYXZ= 1.6737 ZZXY= 1.3555 N-N= 4.849574212028D+02 E-N=-2.446265956285D+03 KE= 6.240420313976D+02 Exact polarizability: 108.066 0.764 88.492 -0.637 2.805 80.895 Approx polarizability: 132.841 -0.470 124.744 -0.216 0.461 122.099 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035708 0.000092411 -0.000097876 2 14 0.000334132 -0.000452720 -0.000001333 3 6 0.000058741 0.000033868 0.000042561 4 6 -0.000136769 -0.000012590 -0.000082026 5 6 0.000098902 -0.000080541 0.000125010 6 1 0.000032548 -0.000004828 -0.000035581 7 1 -0.000009254 0.000051346 0.000021522 8 1 -0.000019878 0.000047733 0.000008155 9 1 -0.000001290 -0.000027007 -0.000021378 10 1 -0.000048654 0.000007281 -0.000015655 11 1 0.000044711 -0.000008491 0.000020629 12 9 -0.000065959 0.000036039 -0.000004374 13 6 -0.000756912 -0.000015780 -0.000353846 14 6 0.000849472 0.000094828 0.000318310 15 1 0.000083422 0.000189866 0.000062988 16 1 0.000078634 0.000204720 0.000018120 17 1 -0.000179613 -0.000067670 -0.000057870 18 1 -0.000382771 -0.000112923 0.000102107 19 1 0.000057359 -0.000025278 -0.000063115 20 1 -0.000047957 0.000009027 0.000005785 21 1 -0.000024571 0.000040708 0.000007867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849472 RMS 0.000189753 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9700329893 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000013 -0.000008 0.000025 Rot= 1.000000 -0.000002 0.000004 -0.000004 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034850345 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51885041D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.99D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10935 -24.64792 -10.17198 -10.17098 -10.16592 Alpha occ. eigenvalues -- -10.16078 -10.15268 -10.15254 -5.27935 -3.64014 Alpha occ. eigenvalues -- -3.63666 -3.63593 -1.16484 -0.80776 -0.76064 Alpha occ. eigenvalues -- -0.71243 -0.65180 -0.62020 -0.57009 -0.51465 Alpha occ. eigenvalues -- -0.47211 -0.46753 -0.44933 -0.44097 -0.43063 Alpha occ. eigenvalues -- -0.41339 -0.40911 -0.39107 -0.37090 -0.36563 Alpha occ. eigenvalues -- -0.35563 -0.35495 -0.33991 -0.33061 -0.28820 Alpha occ. eigenvalues -- -0.28370 Alpha virt. eigenvalues -- -0.00749 0.00511 0.01396 0.01888 0.03327 Alpha virt. eigenvalues -- 0.03656 0.04071 0.05093 0.05545 0.05893 Alpha virt. eigenvalues -- 0.06267 0.07218 0.08214 0.08567 0.08832 Alpha virt. eigenvalues -- 0.09909 0.10344 0.10763 0.11361 0.11569 Alpha virt. eigenvalues -- 0.11926 0.12466 0.12824 0.13469 0.14438 Alpha virt. eigenvalues -- 0.14672 0.15242 0.15686 0.16232 0.16396 Alpha virt. eigenvalues -- 0.17198 0.18165 0.20082 0.20564 0.20813 Alpha virt. eigenvalues -- 0.21159 0.22858 0.22939 0.24358 0.24926 Alpha virt. eigenvalues -- 0.25708 0.26256 0.26765 0.28112 0.29539 Alpha virt. eigenvalues -- 0.30330 0.30510 0.30915 0.32899 0.33452 Alpha virt. eigenvalues -- 0.33971 0.35537 0.36196 0.36941 0.37660 Alpha virt. eigenvalues -- 0.39794 0.41176 0.42063 0.42230 0.43520 Alpha virt. eigenvalues -- 0.44424 0.46196 0.46714 0.47225 0.48912 Alpha virt. eigenvalues -- 0.51207 0.51342 0.52138 0.54722 0.55170 Alpha virt. eigenvalues -- 0.55721 0.57300 0.58158 0.60251 0.60995 Alpha virt. eigenvalues -- 0.62151 0.63004 0.63688 0.63860 0.65071 Alpha virt. eigenvalues -- 0.66343 0.67076 0.67312 0.70555 0.70855 Alpha virt. eigenvalues -- 0.71890 0.72306 0.73414 0.74249 0.75115 Alpha virt. eigenvalues -- 0.75441 0.76402 0.77450 0.80256 0.80932 Alpha virt. eigenvalues -- 0.83222 0.85847 0.86584 0.88231 0.89277 Alpha virt. eigenvalues -- 0.92247 0.94093 0.95532 0.97461 0.98430 Alpha virt. eigenvalues -- 1.04004 1.05338 1.06666 1.08589 1.09052 Alpha virt. eigenvalues -- 1.13146 1.14710 1.15552 1.18222 1.18961 Alpha virt. eigenvalues -- 1.23320 1.23889 1.25441 1.27079 1.28430 Alpha virt. eigenvalues -- 1.29371 1.31077 1.32961 1.35478 1.36891 Alpha virt. eigenvalues -- 1.38129 1.38587 1.39960 1.43560 1.44085 Alpha virt. eigenvalues -- 1.46137 1.47690 1.48673 1.51040 1.52508 Alpha virt. eigenvalues -- 1.57133 1.65112 1.68306 1.69492 1.72956 Alpha virt. eigenvalues -- 1.73793 1.77982 1.80055 1.80536 1.82412 Alpha virt. eigenvalues -- 1.84307 1.86740 1.87282 1.88377 1.89865 Alpha virt. eigenvalues -- 1.91679 1.93572 1.98028 1.99862 2.02095 Alpha virt. eigenvalues -- 2.02908 2.07615 2.09205 2.12021 2.14082 Alpha virt. eigenvalues -- 2.16163 2.18113 2.19688 2.21550 2.22845 Alpha virt. eigenvalues -- 2.23697 2.25740 2.27166 2.28575 2.30667 Alpha virt. eigenvalues -- 2.32559 2.33677 2.35018 2.37578 2.38624 Alpha virt. eigenvalues -- 2.39630 2.42700 2.43714 2.46520 2.47311 Alpha virt. eigenvalues -- 2.51852 2.56404 2.57165 2.60883 2.64495 Alpha virt. eigenvalues -- 2.70424 2.73790 2.75549 2.76782 2.78145 Alpha virt. eigenvalues -- 2.80004 2.80971 2.81555 2.83516 2.84858 Alpha virt. eigenvalues -- 2.87146 2.90145 2.91201 2.98207 3.03659 Alpha virt. eigenvalues -- 3.12086 3.20659 3.21859 3.23814 3.26738 Alpha virt. eigenvalues -- 3.27630 3.28645 3.29528 3.32938 3.35918 Alpha virt. eigenvalues -- 3.40543 3.41889 3.44012 3.44734 3.47457 Alpha virt. eigenvalues -- 3.49579 3.51041 3.52602 3.54709 3.55485 Alpha virt. eigenvalues -- 3.55960 3.58740 3.60672 3.60835 3.63507 Alpha virt. eigenvalues -- 3.65246 3.65841 3.69961 3.72999 3.73968 Alpha virt. eigenvalues -- 3.80077 3.81724 3.85884 3.90983 3.93808 Alpha virt. eigenvalues -- 4.18898 4.19717 4.21159 4.23243 4.23804 Alpha virt. eigenvalues -- 4.27821 4.31115 4.39987 4.41863 4.42210 Alpha virt. eigenvalues -- 4.46387 5.97223 6.40384 6.43805 6.49430 Alpha virt. eigenvalues -- 9.10147 9.10291 9.23262 9.27067 9.46466 Alpha virt. eigenvalues -- 11.54697 11.66557 11.74056 23.85195 23.89598 Alpha virt. eigenvalues -- 23.96650 23.99406 24.01488 24.04320 66.89337 Alpha virt. eigenvalues -- 141.47451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761794 0.238950 0.014413 -0.053733 0.041273 -0.024271 2 Si 0.238950 11.530338 0.297899 -0.063440 -0.042857 0.001795 3 C 0.014413 0.297899 5.730297 0.092302 -0.067488 0.012095 4 C -0.053733 -0.063440 0.092302 5.301380 0.125678 -0.032503 5 C 0.041273 -0.042857 -0.067488 0.125678 5.383886 0.399143 6 H -0.024271 0.001795 0.012095 -0.032503 0.399143 0.608625 7 H -0.081915 0.018593 -0.009633 -0.049497 0.463807 -0.040304 8 H -0.007998 0.014280 -0.070105 0.453210 -0.054490 -0.008664 9 H 0.018712 0.003717 -0.019032 0.396465 -0.042472 -0.000679 10 H -0.015187 -0.006602 0.400957 -0.056510 0.020167 -0.000145 11 H 0.000886 -0.034286 0.383715 -0.018346 0.013720 -0.000185 12 F 0.049390 0.290312 0.017359 -0.008180 -0.025468 -0.000070 13 C -0.030176 0.267834 -0.077648 0.071102 -0.016860 -0.001012 14 C 0.043024 -0.112631 -0.003606 0.004090 -0.016832 -0.000149 15 H -0.001462 -0.002797 -0.000612 -0.000463 -0.000472 0.000001 16 H 0.000503 0.007015 0.000724 0.000307 -0.000075 -0.000000 17 H -0.005019 0.000093 -0.002014 -0.000488 0.001983 0.000007 18 H -0.000492 -0.031519 -0.010974 0.001056 0.001530 0.000008 19 H -0.000877 0.001280 0.007538 -0.006357 -0.001800 0.000031 20 H 0.396491 -0.029369 -0.001308 0.014221 -0.015726 -0.001325 21 H 0.374109 -0.010449 -0.014254 0.013297 -0.035602 -0.012444 7 8 9 10 11 12 1 C -0.081915 -0.007998 0.018712 -0.015187 0.000886 0.049390 2 Si 0.018593 0.014280 0.003717 -0.006602 -0.034286 0.290312 3 C -0.009633 -0.070105 -0.019032 0.400957 0.383715 0.017359 4 C -0.049497 0.453210 0.396465 -0.056510 -0.018346 -0.008180 5 C 0.463807 -0.054490 -0.042472 0.020167 0.013720 -0.025468 6 H -0.040304 -0.008664 -0.000679 -0.000145 -0.000185 -0.000070 7 H 0.588069 0.007919 -0.007741 0.000806 -0.000248 -0.000653 8 H 0.007919 0.604686 -0.040329 0.007659 -0.010914 -0.000154 9 H -0.007741 -0.040329 0.604884 -0.011607 -0.000672 -0.000046 10 H 0.000806 0.007659 -0.011607 0.563170 -0.030114 -0.001539 11 H -0.000248 -0.010914 -0.000672 -0.030114 0.575291 0.000670 12 F -0.000653 -0.000154 -0.000046 -0.001539 0.000670 9.253162 13 C 0.000835 -0.001164 -0.001456 -0.001266 0.001479 -0.023546 14 C -0.000696 -0.000122 0.000351 -0.001721 0.002826 -0.020223 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003315 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000511 18 H 0.000003 0.000058 -0.000001 0.000029 0.001412 -0.003733 19 H 0.000001 0.000172 0.000022 0.000038 0.000434 0.002374 20 H -0.008530 -0.000142 -0.000178 0.000021 0.000008 -0.002600 21 H 0.007559 0.001006 -0.000132 -0.000137 -0.000176 0.000630 13 14 15 16 17 18 1 C -0.030176 0.043024 -0.001462 0.000503 -0.005019 -0.000492 2 Si 0.267834 -0.112631 -0.002797 0.007015 0.000093 -0.031519 3 C -0.077648 -0.003606 -0.000612 0.000724 -0.002014 -0.010974 4 C 0.071102 0.004090 -0.000463 0.000307 -0.000488 0.001056 5 C -0.016860 -0.016832 -0.000472 -0.000075 0.001983 0.001530 6 H -0.001012 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000835 -0.000696 0.000003 -0.000000 0.000006 0.000003 8 H -0.001164 -0.000122 0.000003 -0.000001 0.000010 0.000058 9 H -0.001456 0.000351 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001266 -0.001721 0.000006 0.000004 0.000001 0.000029 11 H 0.001479 0.002826 0.000005 -0.000015 0.000015 0.001412 12 F -0.023546 -0.020223 0.003315 -0.000235 -0.000511 -0.003733 13 C 5.539075 0.071721 -0.069649 -0.028497 -0.046060 0.413264 14 C 0.071721 5.340358 0.445081 0.396202 0.415766 -0.026636 15 H -0.069649 0.445081 0.548154 -0.031169 -0.031764 -0.005122 16 H -0.028497 0.396202 -0.031169 0.586820 -0.032772 -0.007435 17 H -0.046060 0.415766 -0.031764 -0.032772 0.577337 0.007522 18 H 0.413264 -0.026636 -0.005122 -0.007435 0.007522 0.572325 19 H 0.377831 -0.039641 0.007455 -0.007820 -0.005913 -0.035219 20 H -0.004169 0.001974 0.000073 0.000009 -0.000205 -0.000101 21 H 0.009789 -0.002917 0.000087 -0.000100 0.000596 -0.000046 19 20 21 1 C -0.000877 0.396491 0.374109 2 Si 0.001280 -0.029369 -0.010449 3 C 0.007538 -0.001308 -0.014254 4 C -0.006357 0.014221 0.013297 5 C -0.001800 -0.015726 -0.035602 6 H 0.000031 -0.001325 -0.012444 7 H 0.000001 -0.008530 0.007559 8 H 0.000172 -0.000142 0.001006 9 H 0.000022 -0.000178 -0.000132 10 H 0.000038 0.000021 -0.000137 11 H 0.000434 0.000008 -0.000176 12 F 0.002374 -0.002600 0.000630 13 C 0.377831 -0.004169 0.009789 14 C -0.039641 0.001974 -0.002917 15 H 0.007455 0.000073 0.000087 16 H -0.007820 0.000009 -0.000100 17 H -0.005913 -0.000205 0.000596 18 H -0.035219 -0.000101 -0.000046 19 H 0.579721 0.000101 -0.000067 20 H 0.000101 0.561249 -0.031862 21 H -0.000067 -0.031862 0.578190 Mulliken charges: 1 1 C -0.718416 2 Si 1.661845 3 C -0.680624 4 C -0.183592 5 C -0.131043 6 H 0.100046 7 H 0.111615 8 H 0.105080 9 H 0.100194 10 H 0.131969 11 H 0.114493 12 F -0.530254 13 C -0.451426 14 C -0.496220 15 H 0.139326 16 H 0.116537 17 H 0.121411 18 H 0.124071 19 H 0.120695 20 H 0.121369 21 H 0.122923 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474124 2 Si 1.661845 3 C -0.434161 4 C 0.021682 5 C 0.080618 12 F -0.530254 13 C -0.206660 14 C -0.118945 APT charges: 1 1 C -0.294013 2 Si 1.580808 3 C -0.290838 4 C 0.115270 5 C 0.120522 6 H -0.059669 7 H -0.039933 8 H -0.044838 9 H -0.054501 10 H -0.019830 11 H -0.002977 12 F -0.695670 13 C -0.276673 14 C 0.091266 15 H -0.007648 16 H -0.046645 17 H -0.015209 18 H -0.026166 19 H -0.013916 20 H -0.008728 21 H -0.010611 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313352 2 Si 1.580808 3 C -0.313646 4 C 0.015931 5 C 0.020920 12 F -0.695670 13 C -0.316755 14 C 0.021763 Electronic spatial extent (au): = 1312.6212 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3859 Y= 0.5016 Z= -1.7659 Tot= 1.8759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2888 YY= -57.9099 ZZ= -60.6556 XY= 0.3497 XZ= -1.9444 YZ= 1.3278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3293 YY= 0.7082 ZZ= -2.0375 XY= 0.3497 XZ= -1.9444 YZ= 1.3278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1543 YYY= -6.4646 ZZZ= 4.9968 XYY= 2.0987 XXY= -3.2842 XXZ= 4.4371 XZZ= -1.2417 YZZ= 2.0539 YYZ= 3.0992 XYZ= 2.3841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3295 YYYY= -363.3792 ZZZZ= -289.0013 XXXY= -7.2828 XXXZ= 3.9254 YYYX= -6.4215 YYYZ= -8.9543 ZZZX= 2.2939 ZZZY= -3.1718 XXYY= -256.1823 XXZZ= -242.0886 YYZZ= -107.1660 XXYZ= -5.0542 YYXZ= 1.6740 ZZXY= 1.3753 N-N= 4.849700329893D+02 E-N=-2.446290498201D+03 KE= 6.240426607864D+02 Exact polarizability: 108.042 0.781 88.504 -0.638 2.817 80.902 Approx polarizability: 132.800 -0.441 124.769 -0.218 0.480 122.111 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000701375 0.000161750 -0.000015692 2 14 -0.000038882 0.000173669 -0.000012084 3 6 0.000576959 -0.000551820 0.000159276 4 6 -0.000310473 0.001070465 0.000307466 5 6 -0.000674919 -0.000810214 -0.000438631 6 1 -0.000092754 -0.000118506 -0.000096552 7 1 -0.000104210 -0.000073719 -0.000055037 8 1 -0.000083771 0.000149260 0.000037601 9 1 -0.000050717 0.000151142 0.000074875 10 1 0.000018413 -0.000021155 0.000020319 11 1 0.000036180 -0.000057573 0.000019064 12 9 -0.000007580 -0.000029021 0.000022081 13 6 -0.000431566 -0.000455191 -0.000259322 14 6 0.000109586 0.000387492 0.000382245 15 1 0.000110813 0.000032527 -0.000000826 16 1 -0.000068402 -0.000084030 -0.000057223 17 1 0.000114677 0.000063008 -0.000009557 18 1 0.000053389 -0.000004521 -0.000041330 19 1 0.000037452 -0.000004576 -0.000033421 20 1 0.000034511 0.000018281 0.000001672 21 1 0.000069920 0.000002731 -0.000004924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070465 RMS 0.000276106 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 25 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9073541953 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000013 0.000008 -0.000025 Rot= 1.000000 0.000002 -0.000004 0.000004 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034850344 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51460733D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.26D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.86D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10925 -24.64782 -10.17197 -10.17101 -10.16604 Alpha occ. eigenvalues -- -10.16085 -10.15292 -10.15267 -5.27927 -3.64006 Alpha occ. eigenvalues -- -3.63658 -3.63585 -1.16471 -0.80772 -0.76023 Alpha occ. eigenvalues -- -0.71164 -0.65240 -0.62033 -0.57004 -0.51455 Alpha occ. eigenvalues -- -0.47202 -0.46750 -0.44915 -0.44084 -0.43041 Alpha occ. eigenvalues -- -0.41321 -0.40897 -0.39067 -0.37110 -0.36567 Alpha occ. eigenvalues -- -0.35570 -0.35444 -0.34027 -0.33076 -0.28835 Alpha occ. eigenvalues -- -0.28374 Alpha virt. eigenvalues -- -0.00749 0.00507 0.01398 0.01892 0.03325 Alpha virt. eigenvalues -- 0.03658 0.04073 0.05094 0.05550 0.05896 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08216 0.08560 0.08834 Alpha virt. eigenvalues -- 0.09915 0.10349 0.10759 0.11363 0.11570 Alpha virt. eigenvalues -- 0.11920 0.12471 0.12821 0.13476 0.14438 Alpha virt. eigenvalues -- 0.14672 0.15237 0.15685 0.16231 0.16393 Alpha virt. eigenvalues -- 0.17197 0.18170 0.20078 0.20529 0.20799 Alpha virt. eigenvalues -- 0.21161 0.22852 0.22944 0.24342 0.24937 Alpha virt. eigenvalues -- 0.25708 0.26268 0.26753 0.28050 0.29509 Alpha virt. eigenvalues -- 0.30313 0.30518 0.30942 0.32899 0.33454 Alpha virt. eigenvalues -- 0.33966 0.35516 0.36187 0.36944 0.37656 Alpha virt. eigenvalues -- 0.39799 0.41178 0.42059 0.42239 0.43482 Alpha virt. eigenvalues -- 0.44426 0.46180 0.46706 0.47205 0.48894 Alpha virt. eigenvalues -- 0.51198 0.51348 0.52126 0.54719 0.55208 Alpha virt. eigenvalues -- 0.55730 0.57292 0.58144 0.60229 0.60987 Alpha virt. eigenvalues -- 0.62155 0.62990 0.63677 0.63861 0.65075 Alpha virt. eigenvalues -- 0.66344 0.67076 0.67329 0.70546 0.70840 Alpha virt. eigenvalues -- 0.71911 0.72289 0.73415 0.74236 0.75120 Alpha virt. eigenvalues -- 0.75445 0.76412 0.77440 0.80271 0.80933 Alpha virt. eigenvalues -- 0.83220 0.85838 0.86590 0.88226 0.89269 Alpha virt. eigenvalues -- 0.92236 0.94050 0.95537 0.97469 0.98418 Alpha virt. eigenvalues -- 1.04015 1.05339 1.06669 1.08539 1.09029 Alpha virt. eigenvalues -- 1.13101 1.14728 1.15502 1.18234 1.18938 Alpha virt. eigenvalues -- 1.23316 1.23893 1.25453 1.27043 1.28453 Alpha virt. eigenvalues -- 1.29365 1.31077 1.32933 1.35475 1.36862 Alpha virt. eigenvalues -- 1.38148 1.38564 1.39955 1.43553 1.44080 Alpha virt. eigenvalues -- 1.46129 1.47679 1.48681 1.51030 1.52509 Alpha virt. eigenvalues -- 1.57116 1.65108 1.68278 1.69473 1.72971 Alpha virt. eigenvalues -- 1.73773 1.77922 1.79993 1.80544 1.82444 Alpha virt. eigenvalues -- 1.84275 1.86643 1.87268 1.88367 1.89887 Alpha virt. eigenvalues -- 1.91684 1.93553 1.98020 1.99906 2.02039 Alpha virt. eigenvalues -- 2.02909 2.07591 2.09209 2.11984 2.14082 Alpha virt. eigenvalues -- 2.16134 2.18094 2.19679 2.21548 2.22860 Alpha virt. eigenvalues -- 2.23689 2.25764 2.27128 2.28582 2.30719 Alpha virt. eigenvalues -- 2.32602 2.33611 2.35000 2.37582 2.38644 Alpha virt. eigenvalues -- 2.39576 2.42690 2.43685 2.46492 2.47287 Alpha virt. eigenvalues -- 2.51769 2.56422 2.57225 2.60915 2.64444 Alpha virt. eigenvalues -- 2.70403 2.73799 2.75542 2.76771 2.78069 Alpha virt. eigenvalues -- 2.80019 2.80924 2.81529 2.83450 2.84806 Alpha virt. eigenvalues -- 2.87081 2.90096 2.91220 2.98243 3.03541 Alpha virt. eigenvalues -- 3.11973 3.20626 3.21755 3.23599 3.26823 Alpha virt. eigenvalues -- 3.27643 3.28690 3.29395 3.32892 3.36028 Alpha virt. eigenvalues -- 3.40641 3.41879 3.44020 3.44736 3.47363 Alpha virt. eigenvalues -- 3.49545 3.51113 3.52602 3.54729 3.55474 Alpha virt. eigenvalues -- 3.55874 3.58808 3.60687 3.60873 3.63703 Alpha virt. eigenvalues -- 3.65453 3.65887 3.69878 3.72897 3.73946 Alpha virt. eigenvalues -- 3.80095 3.81743 3.85850 3.90871 3.93684 Alpha virt. eigenvalues -- 4.18906 4.19708 4.21131 4.23232 4.23788 Alpha virt. eigenvalues -- 4.27790 4.31072 4.39352 4.41353 4.42199 Alpha virt. eigenvalues -- 4.46405 5.97232 6.40397 6.43808 6.49440 Alpha virt. eigenvalues -- 9.10156 9.10301 9.23279 9.27071 9.46466 Alpha virt. eigenvalues -- 11.54728 11.66563 11.74024 23.85172 23.89468 Alpha virt. eigenvalues -- 23.96401 23.99553 24.01458 24.04329 66.89352 Alpha virt. eigenvalues -- 141.47470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760472 0.238518 0.013919 -0.053697 0.043204 -0.024121 2 Si 0.238518 11.528223 0.297541 -0.063096 -0.042787 0.001682 3 C 0.013919 0.297541 5.728920 0.093287 -0.066481 0.012223 4 C -0.053697 -0.063096 0.093287 5.300829 0.125008 -0.032728 5 C 0.043204 -0.042787 -0.066481 0.125008 5.382455 0.399153 6 H -0.024121 0.001682 0.012223 -0.032728 0.399153 0.608657 7 H -0.081592 0.018651 -0.010000 -0.049578 0.463933 -0.040314 8 H -0.008475 0.014341 -0.069946 0.453588 -0.054606 -0.008875 9 H 0.018839 0.003618 -0.018729 0.396359 -0.042771 -0.000719 10 H -0.015301 -0.006578 0.400662 -0.056058 0.020252 -0.000149 11 H 0.001024 -0.034142 0.383675 -0.018153 0.013483 -0.000186 12 F 0.049098 0.290622 0.017250 -0.008198 -0.025273 -0.000069 13 C -0.029935 0.268145 -0.077159 0.070944 -0.017392 -0.000984 14 C 0.043037 -0.112860 -0.003855 0.004159 -0.016718 -0.000155 15 H -0.001430 -0.002906 -0.000630 -0.000452 -0.000463 0.000001 16 H 0.000496 0.007114 0.000734 0.000307 -0.000078 -0.000000 17 H -0.005024 0.000134 -0.001989 -0.000491 0.001942 0.000007 18 H -0.000502 -0.031339 -0.010868 0.001011 0.001526 0.000008 19 H -0.000919 0.001398 0.007456 -0.006309 -0.001738 0.000031 20 H 0.396426 -0.029225 -0.001260 0.014083 -0.015600 -0.001312 21 H 0.373890 -0.010547 -0.014332 0.013457 -0.035295 -0.012293 7 8 9 10 11 12 1 C -0.081592 -0.008475 0.018839 -0.015301 0.001024 0.049098 2 Si 0.018651 0.014341 0.003618 -0.006578 -0.034142 0.290622 3 C -0.010000 -0.069946 -0.018729 0.400662 0.383675 0.017250 4 C -0.049578 0.453588 0.396359 -0.056058 -0.018153 -0.008198 5 C 0.463933 -0.054606 -0.042771 0.020252 0.013483 -0.025273 6 H -0.040314 -0.008875 -0.000719 -0.000149 -0.000186 -0.000069 7 H 0.587961 0.008014 -0.007928 0.000821 -0.000243 -0.000650 8 H 0.008014 0.604558 -0.040334 0.007569 -0.010698 -0.000154 9 H -0.007928 -0.040334 0.605017 -0.011473 -0.000666 -0.000045 10 H 0.000821 0.007569 -0.011473 0.562917 -0.030064 -0.001555 11 H -0.000243 -0.010698 -0.000666 -0.030064 0.574951 0.000668 12 F -0.000650 -0.000154 -0.000045 -0.001555 0.000668 9.253243 13 C 0.000844 -0.001092 -0.001450 -0.001252 0.001456 -0.023458 14 C -0.000689 -0.000121 0.000345 -0.001708 0.002821 -0.020150 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003279 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000505 18 H 0.000003 0.000057 -0.000001 0.000029 0.001405 -0.003713 19 H 0.000000 0.000169 0.000022 0.000037 0.000432 0.002358 20 H -0.008372 -0.000137 -0.000179 0.000020 0.000006 -0.002600 21 H 0.007466 0.001018 -0.000136 -0.000135 -0.000177 0.000631 13 14 15 16 17 18 1 C -0.029935 0.043037 -0.001430 0.000496 -0.005024 -0.000502 2 Si 0.268145 -0.112860 -0.002906 0.007114 0.000134 -0.031339 3 C -0.077159 -0.003855 -0.000630 0.000734 -0.001989 -0.010868 4 C 0.070944 0.004159 -0.000452 0.000307 -0.000491 0.001011 5 C -0.017392 -0.016718 -0.000463 -0.000078 0.001942 0.001526 6 H -0.000984 -0.000155 0.000001 -0.000000 0.000007 0.000008 7 H 0.000844 -0.000689 0.000003 -0.000000 0.000006 0.000003 8 H -0.001092 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001252 -0.001708 0.000006 0.000004 0.000001 0.000029 11 H 0.001456 0.002821 0.000005 -0.000015 0.000015 0.001405 12 F -0.023458 -0.020150 0.003279 -0.000234 -0.000505 -0.003713 13 C 5.536748 0.073851 -0.069005 -0.029047 -0.045522 0.413546 14 C 0.073851 5.338496 0.444840 0.396354 0.415513 -0.026898 15 H -0.069005 0.444840 0.547792 -0.031141 -0.031758 -0.005068 16 H -0.029047 0.396354 -0.031141 0.586984 -0.032730 -0.007442 17 H -0.045522 0.415513 -0.031758 -0.032730 0.576945 0.007455 18 H 0.413546 -0.026898 -0.005068 -0.007442 0.007455 0.572173 19 H 0.377968 -0.039624 0.007392 -0.007829 -0.005855 -0.035209 20 H -0.004178 0.001969 0.000072 0.000009 -0.000201 -0.000100 21 H 0.009855 -0.002912 0.000086 -0.000100 0.000591 -0.000047 19 20 21 1 C -0.000919 0.396426 0.373890 2 Si 0.001398 -0.029225 -0.010547 3 C 0.007456 -0.001260 -0.014332 4 C -0.006309 0.014083 0.013457 5 C -0.001738 -0.015600 -0.035295 6 H 0.000031 -0.001312 -0.012293 7 H 0.000000 -0.008372 0.007466 8 H 0.000169 -0.000137 0.001018 9 H 0.000022 -0.000179 -0.000136 10 H 0.000037 0.000020 -0.000135 11 H 0.000432 0.000006 -0.000177 12 F 0.002358 -0.002600 0.000631 13 C 0.377968 -0.004178 0.009855 14 C -0.039624 0.001969 -0.002912 15 H 0.007392 0.000072 0.000086 16 H -0.007829 0.000009 -0.000100 17 H -0.005855 -0.000201 0.000591 18 H -0.035209 -0.000100 -0.000047 19 H 0.579533 0.000100 -0.000066 20 H 0.000100 0.560865 -0.031769 21 H -0.000066 -0.031769 0.577775 Mulliken charges: 1 1 C -0.717927 2 Si 1.663491 3 C -0.680418 4 C -0.184272 5 C -0.131754 6 H 0.100142 7 H 0.111661 8 H 0.105113 9 H 0.100231 10 H 0.131956 11 H 0.114406 12 F -0.530545 13 C -0.452883 14 C -0.495694 15 H 0.139372 16 H 0.116617 17 H 0.121456 18 H 0.123971 19 H 0.120653 20 H 0.121383 21 H 0.123040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473503 2 Si 1.663491 3 C -0.434056 4 C 0.021073 5 C 0.080049 12 F -0.530545 13 C -0.208259 14 C -0.118249 APT charges: 1 1 C -0.294334 2 Si 1.581507 3 C -0.291535 4 C 0.115262 5 C 0.120411 6 H -0.059556 7 H -0.039921 8 H -0.044868 9 H -0.054465 10 H -0.019722 11 H -0.002853 12 F -0.695629 13 C -0.276950 14 C 0.091009 15 H -0.007627 16 H -0.046859 17 H -0.015132 18 H -0.025969 19 H -0.013759 20 H -0.008597 21 H -0.010414 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313344 2 Si 1.581507 3 C -0.314110 4 C 0.015929 5 C 0.020934 12 F -0.695629 13 C -0.316678 14 C 0.021392 Electronic spatial extent (au): = 1312.8849 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3896 Y= 0.5070 Z= -1.7679 Tot= 1.8800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2593 YY= -57.9154 ZZ= -60.6572 XY= 0.3402 XZ= -1.9471 YZ= 1.3212 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3513 YY= 0.6953 ZZ= -2.0466 XY= 0.3402 XZ= -1.9471 YZ= 1.3212 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0236 YYY= -6.4703 ZZZ= 4.9889 XYY= 2.1420 XXY= -3.2568 XXZ= 4.4475 XZZ= -1.2274 YZZ= 2.0616 YYZ= 3.0918 XYZ= 2.4266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5253 YYYY= -363.3994 ZZZZ= -288.9529 XXXY= -7.5123 XXXZ= 4.0064 YYYX= -6.3276 YYYZ= -8.8796 ZZZX= 2.2450 ZZZY= -3.1167 XXYY= -256.2992 XXZZ= -242.1059 YYZZ= -107.1455 XXYZ= -5.0602 YYXZ= 1.6670 ZZXY= 1.3410 N-N= 4.849073541953D+02 E-N=-2.446162890785D+03 KE= 6.240362734766D+02 Exact polarizability: 108.110 0.778 88.516 -0.628 2.795 80.898 Approx polarizability: 132.896 -0.451 124.785 -0.201 0.442 122.093 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695147 -0.000161212 0.000015712 2 14 0.000039495 -0.000174139 0.000011767 3 6 -0.000571261 0.000546994 -0.000158622 4 6 0.000304739 -0.001074680 -0.000317248 5 6 0.000667824 0.000817043 0.000446672 6 1 0.000092366 0.000117298 0.000097785 7 1 0.000103890 0.000072058 0.000054558 8 1 0.000083963 -0.000148930 -0.000038498 9 1 0.000050681 -0.000152571 -0.000076511 10 1 -0.000017780 0.000019889 -0.000021395 11 1 -0.000034851 0.000057437 -0.000020422 12 9 0.000007520 0.000028140 -0.000022450 13 6 0.000428052 0.000452536 0.000257708 14 6 -0.000105634 -0.000382932 -0.000379955 15 1 -0.000111015 -0.000031604 0.000000783 16 1 0.000066923 0.000086224 0.000059195 17 1 -0.000114447 -0.000062916 0.000010771 18 1 -0.000052971 0.000006622 0.000040912 19 1 -0.000036898 0.000006061 0.000033689 20 1 -0.000035074 -0.000018866 -0.000000124 21 1 -0.000070375 -0.000002453 0.000005671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074680 RMS 0.000275754 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 25 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9659322292 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000090 0.000006 0.000036 Rot= 1.000000 -0.000005 0.000010 -0.000007 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034850289 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51604615D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.14D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.60D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.86D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64788 -10.17203 -10.17102 -10.16581 Alpha occ. eigenvalues -- -10.16065 -10.15285 -10.15275 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16479 -0.80778 -0.76074 Alpha occ. eigenvalues -- -0.71188 -0.65228 -0.62019 -0.57009 -0.51459 Alpha occ. eigenvalues -- -0.47209 -0.46756 -0.44933 -0.44099 -0.43053 Alpha occ. eigenvalues -- -0.41329 -0.40909 -0.39123 -0.37104 -0.36559 Alpha occ. eigenvalues -- -0.35538 -0.35458 -0.34016 -0.33080 -0.28820 Alpha occ. eigenvalues -- -0.28381 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01396 0.01888 0.03326 Alpha virt. eigenvalues -- 0.03655 0.04071 0.05094 0.05549 0.05893 Alpha virt. eigenvalues -- 0.06267 0.07217 0.08217 0.08560 0.08836 Alpha virt. eigenvalues -- 0.09911 0.10347 0.10758 0.11365 0.11566 Alpha virt. eigenvalues -- 0.11918 0.12468 0.12821 0.13472 0.14438 Alpha virt. eigenvalues -- 0.14670 0.15238 0.15691 0.16231 0.16394 Alpha virt. eigenvalues -- 0.17201 0.18164 0.20074 0.20582 0.20802 Alpha virt. eigenvalues -- 0.21156 0.22863 0.22938 0.24358 0.24955 Alpha virt. eigenvalues -- 0.25710 0.26261 0.26763 0.28061 0.29514 Alpha virt. eigenvalues -- 0.30318 0.30514 0.30933 0.32894 0.33449 Alpha virt. eigenvalues -- 0.33963 0.35540 0.36209 0.36946 0.37671 Alpha virt. eigenvalues -- 0.39792 0.41175 0.42063 0.42234 0.43484 Alpha virt. eigenvalues -- 0.44440 0.46180 0.46712 0.47209 0.48886 Alpha virt. eigenvalues -- 0.51214 0.51349 0.52120 0.54721 0.55205 Alpha virt. eigenvalues -- 0.55707 0.57318 0.58157 0.60229 0.60996 Alpha virt. eigenvalues -- 0.62157 0.63013 0.63680 0.63865 0.65068 Alpha virt. eigenvalues -- 0.66351 0.67079 0.67326 0.70545 0.70845 Alpha virt. eigenvalues -- 0.71910 0.72302 0.73411 0.74247 0.75107 Alpha virt. eigenvalues -- 0.75440 0.76407 0.77451 0.80249 0.80940 Alpha virt. eigenvalues -- 0.83233 0.85860 0.86590 0.88222 0.89289 Alpha virt. eigenvalues -- 0.92247 0.94132 0.95540 0.97468 0.98372 Alpha virt. eigenvalues -- 1.04008 1.05330 1.06634 1.08551 1.09050 Alpha virt. eigenvalues -- 1.13147 1.14682 1.15525 1.18224 1.18970 Alpha virt. eigenvalues -- 1.23317 1.23907 1.25462 1.27095 1.28449 Alpha virt. eigenvalues -- 1.29356 1.31071 1.32943 1.35485 1.36878 Alpha virt. eigenvalues -- 1.38153 1.38569 1.39952 1.43562 1.44084 Alpha virt. eigenvalues -- 1.46137 1.47699 1.48685 1.51044 1.52513 Alpha virt. eigenvalues -- 1.57116 1.65109 1.68273 1.69487 1.72944 Alpha virt. eigenvalues -- 1.73797 1.77978 1.80071 1.80518 1.82424 Alpha virt. eigenvalues -- 1.84294 1.86684 1.87253 1.88378 1.89890 Alpha virt. eigenvalues -- 1.91672 1.93566 1.98063 1.99838 2.02034 Alpha virt. eigenvalues -- 2.02902 2.07617 2.09210 2.12021 2.14085 Alpha virt. eigenvalues -- 2.16180 2.18134 2.19699 2.21539 2.22847 Alpha virt. eigenvalues -- 2.23675 2.25734 2.27133 2.28575 2.30699 Alpha virt. eigenvalues -- 2.32566 2.33702 2.34999 2.37583 2.38639 Alpha virt. eigenvalues -- 2.39598 2.42683 2.43728 2.46498 2.47326 Alpha virt. eigenvalues -- 2.51781 2.56416 2.57215 2.60880 2.64531 Alpha virt. eigenvalues -- 2.70443 2.73799 2.75519 2.76774 2.78102 Alpha virt. eigenvalues -- 2.80026 2.80988 2.81534 2.83523 2.84813 Alpha virt. eigenvalues -- 2.87109 2.90117 2.91221 2.98235 3.03558 Alpha virt. eigenvalues -- 3.12149 3.20681 3.21779 3.23918 3.26790 Alpha virt. eigenvalues -- 3.27700 3.28560 3.29450 3.32861 3.35973 Alpha virt. eigenvalues -- 3.40528 3.41889 3.44006 3.44726 3.47445 Alpha virt. eigenvalues -- 3.49540 3.51057 3.52619 3.54742 3.55454 Alpha virt. eigenvalues -- 3.55914 3.58791 3.60678 3.60855 3.63639 Alpha virt. eigenvalues -- 3.65395 3.65860 3.69884 3.72935 3.73952 Alpha virt. eigenvalues -- 3.80067 3.81740 3.85871 3.90897 3.93735 Alpha virt. eigenvalues -- 4.18904 4.19708 4.21154 4.23252 4.23811 Alpha virt. eigenvalues -- 4.27798 4.31087 4.39659 4.41982 4.42229 Alpha virt. eigenvalues -- 4.46363 5.97232 6.40390 6.43810 6.49436 Alpha virt. eigenvalues -- 9.10150 9.10295 9.23273 9.27063 9.46468 Alpha virt. eigenvalues -- 11.54719 11.66544 11.74042 23.85173 23.89646 Alpha virt. eigenvalues -- 23.96469 23.99515 24.01493 24.04325 66.89344 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759615 0.239061 0.014364 -0.053869 0.042960 -0.024166 2 Si 0.239061 11.529484 0.297733 -0.063094 -0.043004 0.001730 3 C 0.014364 0.297733 5.729223 0.093209 -0.067175 0.012178 4 C -0.053869 -0.063094 0.093209 5.300410 0.125609 -0.032655 5 C 0.042960 -0.043004 -0.067175 0.125609 5.382642 0.399098 6 H -0.024166 0.001730 0.012178 -0.032655 0.399098 0.608704 7 H -0.081528 0.018612 -0.009910 -0.049528 0.463828 -0.040298 8 H -0.008329 0.014287 -0.069934 0.453453 -0.054519 -0.008823 9 H 0.018804 0.003642 -0.018751 0.396318 -0.042686 -0.000708 10 H -0.015298 -0.006600 0.400723 -0.056143 0.020278 -0.000148 11 H 0.000965 -0.034227 0.383609 -0.018107 0.013534 -0.000186 12 F 0.049304 0.290368 0.017250 -0.008175 -0.025357 -0.000069 13 C -0.029858 0.268454 -0.077410 0.071035 -0.017266 -0.000989 14 C 0.042722 -0.112703 -0.003502 0.004054 -0.016772 -0.000153 15 H -0.001470 -0.002758 -0.000609 -0.000463 -0.000467 0.000001 16 H 0.000496 0.006977 0.000718 0.000309 -0.000073 -0.000000 17 H -0.004965 0.000046 -0.002011 -0.000498 0.001983 0.000007 18 H -0.000450 -0.031689 -0.010920 0.001025 0.001540 0.000008 19 H -0.000942 0.001285 0.007493 -0.006330 -0.001767 0.000031 20 H 0.396355 -0.029269 -0.001282 0.014125 -0.015511 -0.001315 21 H 0.374194 -0.010533 -0.014272 0.013300 -0.035352 -0.012354 7 8 9 10 11 12 1 C -0.081528 -0.008329 0.018804 -0.015298 0.000965 0.049304 2 Si 0.018612 0.014287 0.003642 -0.006600 -0.034227 0.290368 3 C -0.009910 -0.069934 -0.018751 0.400723 0.383609 0.017250 4 C -0.049528 0.453453 0.396318 -0.056143 -0.018107 -0.008175 5 C 0.463828 -0.054519 -0.042686 0.020278 0.013534 -0.025357 6 H -0.040298 -0.008823 -0.000708 -0.000148 -0.000186 -0.000069 7 H 0.587929 0.007985 -0.007892 0.000815 -0.000245 -0.000650 8 H 0.007985 0.604517 -0.040321 0.007584 -0.010767 -0.000154 9 H -0.007892 -0.040321 0.604940 -0.011491 -0.000667 -0.000045 10 H 0.000815 0.007584 -0.011491 0.562817 -0.030047 -0.001542 11 H -0.000245 -0.010767 -0.000667 -0.030047 0.574956 0.000670 12 F -0.000650 -0.000154 -0.000045 -0.001542 0.000670 9.253307 13 C 0.000840 -0.001114 -0.001454 -0.001246 0.001441 -0.023480 14 C -0.000694 -0.000125 0.000350 -0.001734 0.002837 -0.020292 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003328 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000514 18 H 0.000003 0.000057 -0.000001 0.000028 0.001417 -0.003745 19 H 0.000001 0.000170 0.000022 0.000037 0.000437 0.002379 20 H -0.008392 -0.000138 -0.000178 0.000020 0.000006 -0.002608 21 H 0.007482 0.001016 -0.000135 -0.000135 -0.000176 0.000626 13 14 15 16 17 18 1 C -0.029858 0.042722 -0.001470 0.000496 -0.004965 -0.000450 2 Si 0.268454 -0.112703 -0.002758 0.006977 0.000046 -0.031689 3 C -0.077410 -0.003502 -0.000609 0.000718 -0.002011 -0.010920 4 C 0.071035 0.004054 -0.000463 0.000309 -0.000498 0.001025 5 C -0.017266 -0.016772 -0.000467 -0.000073 0.001983 0.001540 6 H -0.000989 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001114 -0.000125 0.000003 -0.000001 0.000010 0.000057 9 H -0.001454 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001246 -0.001734 0.000006 0.000004 0.000001 0.000028 11 H 0.001441 0.002837 0.000005 -0.000015 0.000015 0.001417 12 F -0.023480 -0.020292 0.003328 -0.000235 -0.000514 -0.003745 13 C 5.539041 0.071303 -0.069940 -0.028239 -0.046369 0.413107 14 C 0.071303 5.340886 0.445197 0.396132 0.415924 -0.026498 15 H -0.069940 0.445197 0.548350 -0.031185 -0.031780 -0.005149 16 H -0.028239 0.396132 -0.031185 0.586770 -0.032799 -0.007430 17 H -0.046369 0.415924 -0.031780 -0.032799 0.577595 0.007555 18 H 0.413107 -0.026498 -0.005149 -0.007430 0.007555 0.572483 19 H 0.377832 -0.039693 0.007486 -0.007815 -0.005942 -0.035241 20 H -0.004153 0.001959 0.000073 0.000009 -0.000209 -0.000101 21 H 0.009744 -0.002891 0.000087 -0.000100 0.000597 -0.000045 19 20 21 1 C -0.000942 0.396355 0.374194 2 Si 0.001285 -0.029269 -0.010533 3 C 0.007493 -0.001282 -0.014272 4 C -0.006330 0.014125 0.013300 5 C -0.001767 -0.015511 -0.035352 6 H 0.000031 -0.001315 -0.012354 7 H 0.000001 -0.008392 0.007482 8 H 0.000170 -0.000138 0.001016 9 H 0.000022 -0.000178 -0.000135 10 H 0.000037 0.000020 -0.000135 11 H 0.000437 0.000006 -0.000176 12 F 0.002379 -0.002608 0.000626 13 C 0.377832 -0.004153 0.009744 14 C -0.039693 0.001959 -0.002891 15 H 0.007486 0.000073 0.000087 16 H -0.007815 0.000009 -0.000100 17 H -0.005942 -0.000209 0.000597 18 H -0.035241 -0.000101 -0.000045 19 H 0.579863 0.000101 -0.000064 20 H 0.000101 0.560927 -0.031815 21 H -0.000064 -0.031815 0.577847 Mulliken charges: 1 1 C -0.717964 2 Si 1.662199 3 C -0.680724 4 C -0.183986 5 C -0.131524 6 H 0.100106 7 H 0.111635 8 H 0.105144 9 H 0.100253 10 H 0.132072 11 H 0.114547 12 F -0.530362 13 C -0.451277 14 C -0.496307 15 H 0.139281 16 H 0.116479 17 H 0.121349 18 H 0.124045 19 H 0.120659 20 H 0.121397 21 H 0.122981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473586 2 Si 1.662199 3 C -0.434106 4 C 0.021411 5 C 0.080216 12 F -0.530362 13 C -0.206574 14 C -0.119198 APT charges: 1 1 C -0.294475 2 Si 1.580925 3 C -0.291168 4 C 0.115210 5 C 0.120437 6 H -0.059643 7 H -0.039908 8 H -0.044793 9 H -0.054409 10 H -0.019623 11 H -0.002849 12 F -0.695670 13 C -0.276476 14 C 0.091400 15 H -0.007695 16 H -0.046565 17 H -0.015282 18 H -0.026342 19 H -0.014051 20 H -0.008620 21 H -0.010403 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313498 2 Si 1.580925 3 C -0.313640 4 C 0.016009 5 C 0.020886 12 F -0.695670 13 C -0.316870 14 C 0.021858 Electronic spatial extent (au): = 1312.6469 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3964 Y= 0.5017 Z= -1.7661 Tot= 1.8783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2758 YY= -57.9160 ZZ= -60.6612 XY= 0.3475 XZ= -1.9392 YZ= 1.3176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3419 YY= 0.7016 ZZ= -2.0436 XY= 0.3475 XZ= -1.9392 YZ= 1.3176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0444 YYY= -6.4898 ZZZ= 4.9995 XYY= 2.1124 XXY= -3.2562 XXZ= 4.4327 XZZ= -1.2541 YZZ= 2.0611 YYZ= 3.0948 XYZ= 2.4045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1554 YYYY= -363.3353 ZZZZ= -288.9381 XXXY= -7.3143 XXXZ= 3.8872 YYYX= -6.3563 YYYZ= -8.8781 ZZZX= 2.3191 ZZZY= -3.1018 XXYY= -256.3098 XXZZ= -242.1152 YYZZ= -107.1293 XXYZ= -5.1135 YYXZ= 1.6894 ZZXY= 1.3826 N-N= 4.849659322292D+02 E-N=-2.446281347726D+03 KE= 6.240415201371D+02 Exact polarizability: 108.082 0.768 88.496 -0.637 2.789 80.886 Approx polarizability: 132.873 -0.460 124.760 -0.212 0.427 122.079 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426715 -0.000180037 0.000026902 2 14 0.000273457 0.000254296 0.000003053 3 6 -0.000188626 0.000172367 -0.000195456 4 6 0.000177634 -0.000559514 -0.000073136 5 6 0.000271466 0.000494172 0.000172418 6 1 0.000020958 0.000059388 0.000070026 7 1 0.000110746 0.000062559 0.000049726 8 1 0.000033784 -0.000030816 0.000000622 9 1 0.000032889 -0.000093410 -0.000050365 10 1 -0.000057786 0.000032852 -0.000019118 11 1 -0.000024491 -0.000007244 -0.000002554 12 9 -0.000029930 -0.000015398 0.000037192 13 6 -0.000781956 -0.000872372 -0.000502744 14 6 0.000172943 0.000733599 0.000739693 15 1 0.000212846 0.000058442 -0.000004140 16 1 -0.000140361 -0.000169521 -0.000111996 17 1 0.000221357 0.000119643 -0.000020875 18 1 0.000100826 -0.000010322 -0.000076541 19 1 0.000058497 -0.000011362 -0.000059162 20 1 -0.000083946 -0.000001701 0.000005666 21 1 0.000046410 -0.000035622 0.000010788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872372 RMS 0.000256763 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 26 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9113383508 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000090 -0.000006 -0.000036 Rot= 1.000000 0.000005 -0.000010 0.000007 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034850308 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51733979D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.22D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.53D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 5.20D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64786 -10.17191 -10.17097 -10.16616 Alpha occ. eigenvalues -- -10.16098 -10.15275 -10.15245 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16476 -0.80770 -0.76013 Alpha occ. eigenvalues -- -0.71219 -0.65192 -0.62034 -0.57003 -0.51461 Alpha occ. eigenvalues -- -0.47204 -0.46747 -0.44915 -0.44082 -0.43052 Alpha occ. eigenvalues -- -0.41330 -0.40900 -0.39050 -0.37097 -0.36570 Alpha occ. eigenvalues -- -0.35589 -0.35487 -0.34001 -0.33058 -0.28836 Alpha occ. eigenvalues -- -0.28363 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01397 0.01892 0.03325 Alpha virt. eigenvalues -- 0.03659 0.04073 0.05094 0.05546 0.05895 Alpha virt. eigenvalues -- 0.06264 0.07218 0.08213 0.08567 0.08830 Alpha virt. eigenvalues -- 0.09912 0.10346 0.10765 0.11359 0.11573 Alpha virt. eigenvalues -- 0.11929 0.12469 0.12825 0.13473 0.14437 Alpha virt. eigenvalues -- 0.14674 0.15242 0.15680 0.16232 0.16395 Alpha virt. eigenvalues -- 0.17193 0.18171 0.20086 0.20512 0.20809 Alpha virt. eigenvalues -- 0.21165 0.22848 0.22945 0.24343 0.24907 Alpha virt. eigenvalues -- 0.25706 0.26263 0.26757 0.28101 0.29534 Alpha virt. eigenvalues -- 0.30326 0.30513 0.30923 0.32903 0.33458 Alpha virt. eigenvalues -- 0.33975 0.35513 0.36174 0.36938 0.37645 Alpha virt. eigenvalues -- 0.39801 0.41179 0.42059 0.42235 0.43518 Alpha virt. eigenvalues -- 0.44411 0.46196 0.46707 0.47221 0.48920 Alpha virt. eigenvalues -- 0.51191 0.51343 0.52143 0.54720 0.55173 Alpha virt. eigenvalues -- 0.55744 0.57273 0.58145 0.60251 0.60986 Alpha virt. eigenvalues -- 0.62149 0.62981 0.63686 0.63856 0.65079 Alpha virt. eigenvalues -- 0.66337 0.67073 0.67315 0.70556 0.70850 Alpha virt. eigenvalues -- 0.71891 0.72293 0.73418 0.74239 0.75127 Alpha virt. eigenvalues -- 0.75446 0.76407 0.77439 0.80278 0.80926 Alpha virt. eigenvalues -- 0.83209 0.85825 0.86584 0.88235 0.89257 Alpha virt. eigenvalues -- 0.92236 0.94012 0.95530 0.97462 0.98475 Alpha virt. eigenvalues -- 1.04011 1.05349 1.06700 1.08577 1.09031 Alpha virt. eigenvalues -- 1.13100 1.14756 1.15530 1.18231 1.18929 Alpha virt. eigenvalues -- 1.23318 1.23876 1.25432 1.27027 1.28433 Alpha virt. eigenvalues -- 1.29381 1.31082 1.32951 1.35467 1.36875 Alpha virt. eigenvalues -- 1.38125 1.38581 1.39962 1.43551 1.44081 Alpha virt. eigenvalues -- 1.46130 1.47670 1.48670 1.51026 1.52504 Alpha virt. eigenvalues -- 1.57133 1.65110 1.68311 1.69478 1.72982 Alpha virt. eigenvalues -- 1.73769 1.77923 1.79978 1.80562 1.82433 Alpha virt. eigenvalues -- 1.84287 1.86700 1.87300 1.88364 1.89861 Alpha virt. eigenvalues -- 1.91692 1.93559 1.97985 1.99931 2.02100 Alpha virt. eigenvalues -- 2.02915 2.07590 2.09204 2.11983 2.14079 Alpha virt. eigenvalues -- 2.16117 2.18074 2.19668 2.21558 2.22858 Alpha virt. eigenvalues -- 2.23711 2.25769 2.27161 2.28581 2.30686 Alpha virt. eigenvalues -- 2.32595 2.33587 2.35018 2.37576 2.38629 Alpha virt. eigenvalues -- 2.39607 2.42707 2.43669 2.46509 2.47274 Alpha virt. eigenvalues -- 2.51841 2.56411 2.57175 2.60918 2.64411 Alpha virt. eigenvalues -- 2.70386 2.73790 2.75572 2.76779 2.78113 Alpha virt. eigenvalues -- 2.79997 2.80907 2.81550 2.83438 2.84856 Alpha virt. eigenvalues -- 2.87117 2.90123 2.91200 2.98216 3.03643 Alpha virt. eigenvalues -- 3.11908 3.20608 3.21833 3.23496 3.26771 Alpha virt. eigenvalues -- 3.27572 3.28779 3.29469 3.32971 3.35971 Alpha virt. eigenvalues -- 3.40655 3.41877 3.44019 3.44748 3.47379 Alpha virt. eigenvalues -- 3.49592 3.51100 3.52584 3.54698 3.55504 Alpha virt. eigenvalues -- 3.55919 3.58761 3.60682 3.60851 3.63568 Alpha virt. eigenvalues -- 3.65300 3.65869 3.69955 3.72961 3.73961 Alpha virt. eigenvalues -- 3.80106 3.81725 3.85863 3.90957 3.93756 Alpha virt. eigenvalues -- 4.18900 4.19716 4.21134 4.23220 4.23780 Alpha virt. eigenvalues -- 4.27813 4.31101 4.39588 4.41379 4.42182 Alpha virt. eigenvalues -- 4.46374 5.97223 6.40391 6.43803 6.49434 Alpha virt. eigenvalues -- 9.10153 9.10297 9.23268 9.27075 9.46464 Alpha virt. eigenvalues -- 11.54706 11.66576 11.74038 23.85193 23.89422 Alpha virt. eigenvalues -- 23.96583 23.99443 24.01451 24.04325 66.89344 Alpha virt. eigenvalues -- 141.47460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762650 0.238401 0.013963 -0.053560 0.041528 -0.024227 2 Si 0.238401 11.529083 0.297704 -0.063440 -0.042640 0.001746 3 C 0.013963 0.297704 5.729974 0.092393 -0.066785 0.012139 4 C -0.053560 -0.063440 0.092393 5.301773 0.125085 -0.032574 5 C 0.041528 -0.042640 -0.066785 0.125085 5.383675 0.399199 6 H -0.024227 0.001746 0.012139 -0.032574 0.399199 0.608576 7 H -0.081978 0.018634 -0.009724 -0.049545 0.463909 -0.040319 8 H -0.008143 0.014333 -0.070116 0.453343 -0.054576 -0.008715 9 H 0.018745 0.003693 -0.019012 0.396509 -0.042556 -0.000690 10 H -0.015189 -0.006580 0.400897 -0.056426 0.020140 -0.000146 11 H 0.000945 -0.034200 0.383781 -0.018391 0.013666 -0.000185 12 F 0.049184 0.290566 0.017360 -0.008202 -0.025385 -0.000070 13 C -0.030253 0.267530 -0.077392 0.071007 -0.016985 -0.001006 14 C 0.043338 -0.112793 -0.003957 0.004195 -0.016777 -0.000150 15 H -0.001422 -0.002945 -0.000633 -0.000453 -0.000468 0.000001 16 H 0.000503 0.007153 0.000740 0.000305 -0.000080 -0.000000 17 H -0.005077 0.000179 -0.001992 -0.000480 0.001942 0.000007 18 H -0.000544 -0.031171 -0.010923 0.001042 0.001515 0.000008 19 H -0.000854 0.001394 0.007500 -0.006336 -0.001770 0.000031 20 H 0.396563 -0.029325 -0.001286 0.014178 -0.015816 -0.001322 21 H 0.373803 -0.010463 -0.014316 0.013455 -0.035545 -0.012382 7 8 9 10 11 12 1 C -0.081978 -0.008143 0.018745 -0.015189 0.000945 0.049184 2 Si 0.018634 0.014333 0.003693 -0.006580 -0.034200 0.290566 3 C -0.009724 -0.070116 -0.019012 0.400897 0.383781 0.017360 4 C -0.049545 0.453343 0.396509 -0.056426 -0.018391 -0.008202 5 C 0.463909 -0.054576 -0.042556 0.020140 0.013666 -0.025385 6 H -0.040319 -0.008715 -0.000690 -0.000146 -0.000185 -0.000070 7 H 0.588100 0.007948 -0.007776 0.000813 -0.000246 -0.000652 8 H 0.007948 0.604727 -0.040342 0.007644 -0.010844 -0.000154 9 H -0.007776 -0.040342 0.604959 -0.011589 -0.000671 -0.000046 10 H 0.000813 0.007644 -0.011589 0.563269 -0.030131 -0.001552 11 H -0.000246 -0.010844 -0.000671 -0.030131 0.575286 0.000669 12 F -0.000652 -0.000154 -0.000046 -0.001552 0.000669 9.253097 13 C 0.000839 -0.001142 -0.001452 -0.001272 0.001494 -0.023524 14 C -0.000691 -0.000119 0.000345 -0.001695 0.002810 -0.020081 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003267 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000502 18 H 0.000003 0.000057 -0.000001 0.000030 0.001400 -0.003700 19 H 0.000000 0.000172 0.000022 0.000038 0.000429 0.002354 20 H -0.008509 -0.000141 -0.000178 0.000020 0.000007 -0.002592 21 H 0.007543 0.001009 -0.000133 -0.000137 -0.000177 0.000634 13 14 15 16 17 18 1 C -0.030253 0.043338 -0.001422 0.000503 -0.005077 -0.000544 2 Si 0.267530 -0.112793 -0.002945 0.007153 0.000179 -0.031171 3 C -0.077392 -0.003957 -0.000633 0.000740 -0.001992 -0.010923 4 C 0.071007 0.004195 -0.000453 0.000305 -0.000480 0.001042 5 C -0.016985 -0.016777 -0.000468 -0.000080 0.001942 0.001515 6 H -0.001006 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001142 -0.000119 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001272 -0.001695 0.000006 0.000004 0.000001 0.000030 11 H 0.001494 0.002810 0.000005 -0.000015 0.000015 0.001400 12 F -0.023524 -0.020081 0.003267 -0.000234 -0.000502 -0.003700 13 C 5.536800 0.074251 -0.068715 -0.029306 -0.045217 0.413699 14 C 0.074251 5.337996 0.444722 0.396421 0.415356 -0.027033 15 H -0.068715 0.444722 0.547599 -0.031125 -0.031743 -0.005042 16 H -0.029306 0.396421 -0.031125 0.587034 -0.032703 -0.007446 17 H -0.045217 0.415356 -0.031743 -0.032703 0.576689 0.007423 18 H 0.413699 -0.027033 -0.005042 -0.007446 0.007423 0.572018 19 H 0.377966 -0.039572 0.007362 -0.007834 -0.005826 -0.035188 20 H -0.004194 0.001984 0.000072 0.000009 -0.000197 -0.000099 21 H 0.009900 -0.002937 0.000086 -0.000100 0.000590 -0.000047 19 20 21 1 C -0.000854 0.396563 0.373803 2 Si 0.001394 -0.029325 -0.010463 3 C 0.007500 -0.001286 -0.014316 4 C -0.006336 0.014178 0.013455 5 C -0.001770 -0.015816 -0.035545 6 H 0.000031 -0.001322 -0.012382 7 H 0.000000 -0.008509 0.007543 8 H 0.000172 -0.000141 0.001009 9 H 0.000022 -0.000178 -0.000133 10 H 0.000038 0.000020 -0.000137 11 H 0.000429 0.000007 -0.000177 12 F 0.002354 -0.002592 0.000634 13 C 0.377966 -0.004194 0.009900 14 C -0.039572 0.001984 -0.002937 15 H 0.007362 0.000072 0.000086 16 H -0.007834 0.000009 -0.000100 17 H -0.005826 -0.000197 0.000590 18 H -0.035188 -0.000099 -0.000047 19 H 0.579392 0.000100 -0.000069 20 H 0.000100 0.561186 -0.031815 21 H -0.000069 -0.031815 0.578118 Mulliken charges: 1 1 C -0.718377 2 Si 1.663139 3 C -0.680316 4 C -0.183877 5 C -0.131278 6 H 0.100082 7 H 0.111642 8 H 0.105048 9 H 0.100172 10 H 0.131854 11 H 0.114352 12 F -0.530436 13 C -0.453029 14 C -0.495614 15 H 0.139418 16 H 0.116678 17 H 0.121519 18 H 0.123998 19 H 0.120689 20 H 0.121356 21 H 0.122982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474038 2 Si 1.663139 3 C -0.434110 4 C 0.021343 5 C 0.080445 12 F -0.530436 13 C -0.208342 14 C -0.118000 APT charges: 1 1 C -0.293871 2 Si 1.581396 3 C -0.291208 4 C 0.115321 5 C 0.120490 6 H -0.059582 7 H -0.039945 8 H -0.044912 9 H -0.054556 10 H -0.019929 11 H -0.002981 12 F -0.695629 13 C -0.277139 14 C 0.090870 15 H -0.007582 16 H -0.046937 17 H -0.015061 18 H -0.025795 19 H -0.013625 20 H -0.008704 21 H -0.010621 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313195 2 Si 1.581396 3 C -0.314118 4 C 0.015853 5 C 0.020963 12 F -0.695629 13 C -0.316560 14 C 0.021290 Electronic spatial extent (au): = 1312.8594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3791 Y= 0.5069 Z= -1.7677 Tot= 1.8776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2724 YY= -57.9093 ZZ= -60.6516 XY= 0.3424 XZ= -1.9523 YZ= 1.3314 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3387 YY= 0.7018 ZZ= -2.0405 XY= 0.3424 XZ= -1.9523 YZ= 1.3314 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1331 YYY= -6.4452 ZZZ= 4.9863 XYY= 2.1282 XXY= -3.2847 XXZ= 4.4519 XZZ= -1.2151 YZZ= 2.0543 YYZ= 3.0961 XYZ= 2.4062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7013 YYYY= -363.4436 ZZZZ= -289.0163 XXXY= -7.4806 XXXZ= 4.0452 YYYX= -6.3929 YYYZ= -8.9559 ZZZX= 2.2199 ZZZY= -3.1868 XXYY= -256.1718 XXZZ= -242.0799 YYZZ= -107.1822 XXYZ= -5.0009 YYXZ= 1.6517 ZZXY= 1.3336 N-N= 4.849113383508D+02 E-N=-2.446171748615D+03 KE= 6.240373514116D+02 Exact polarizability: 108.070 0.791 88.524 -0.629 2.823 80.914 Approx polarizability: 132.823 -0.431 124.794 -0.206 0.496 122.126 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428500 0.000179825 -0.000026994 2 14 -0.000272713 -0.000254469 -0.000003014 3 6 0.000190023 -0.000173300 0.000194243 4 6 -0.000178419 0.000557804 0.000071185 5 6 -0.000274692 -0.000493331 -0.000169886 6 1 -0.000021167 -0.000060762 -0.000069141 7 1 -0.000110952 -0.000064035 -0.000050857 8 1 -0.000033357 0.000031235 -0.000001555 9 1 -0.000032764 0.000092270 0.000049056 10 1 0.000058513 -0.000034185 0.000017970 11 1 0.000025499 0.000007383 0.000001129 12 9 0.000029878 0.000014563 -0.000037728 13 6 0.000771481 0.000861268 0.000496158 14 6 -0.000158748 -0.000721735 -0.000735026 15 1 -0.000212812 -0.000056848 0.000001935 16 1 0.000133608 0.000172424 0.000117959 17 1 -0.000219264 -0.000121508 0.000021792 18 1 -0.000100842 0.000013920 0.000076305 19 1 -0.000057833 0.000012803 0.000060255 20 1 0.000083337 0.000001056 -0.000004291 21 1 -0.000047276 0.000035620 -0.000009497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861268 RMS 0.000254555 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 26 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9366337644 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000019 -0.000018 -0.000046 Rot= 1.000000 0.000005 -0.000006 -0.000007 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034849917 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51795840D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.53D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10931 -24.64811 -10.17195 -10.17099 -10.16594 Alpha occ. eigenvalues -- -10.16075 -10.15280 -10.15257 -5.27932 -3.64010 Alpha occ. eigenvalues -- -3.63663 -3.63591 -1.16508 -0.80772 -0.76031 Alpha occ. eigenvalues -- -0.71203 -0.65206 -0.62020 -0.57005 -0.51476 Alpha occ. eigenvalues -- -0.47205 -0.46752 -0.44915 -0.44097 -0.43067 Alpha occ. eigenvalues -- -0.41336 -0.40918 -0.39073 -0.37092 -0.36579 Alpha occ. eigenvalues -- -0.35562 -0.35473 -0.34008 -0.33067 -0.28816 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00748 0.00512 0.01397 0.01889 0.03325 Alpha virt. eigenvalues -- 0.03662 0.04074 0.05092 0.05546 0.05897 Alpha virt. eigenvalues -- 0.06267 0.07215 0.08219 0.08562 0.08834 Alpha virt. eigenvalues -- 0.09909 0.10347 0.10760 0.11364 0.11572 Alpha virt. eigenvalues -- 0.11923 0.12469 0.12824 0.13477 0.14443 Alpha virt. eigenvalues -- 0.14672 0.15234 0.15693 0.16231 0.16393 Alpha virt. eigenvalues -- 0.17199 0.18167 0.20073 0.20542 0.20798 Alpha virt. eigenvalues -- 0.21168 0.22858 0.22949 0.24351 0.24930 Alpha virt. eigenvalues -- 0.25710 0.26255 0.26757 0.28095 0.29528 Alpha virt. eigenvalues -- 0.30341 0.30519 0.30926 0.32899 0.33443 Alpha virt. eigenvalues -- 0.33957 0.35505 0.36193 0.36946 0.37657 Alpha virt. eigenvalues -- 0.39794 0.41165 0.42053 0.42237 0.43498 Alpha virt. eigenvalues -- 0.44435 0.46189 0.46713 0.47216 0.48912 Alpha virt. eigenvalues -- 0.51223 0.51352 0.52118 0.54720 0.55190 Alpha virt. eigenvalues -- 0.55725 0.57295 0.58148 0.60247 0.60999 Alpha virt. eigenvalues -- 0.62150 0.62993 0.63677 0.63867 0.65078 Alpha virt. eigenvalues -- 0.66348 0.67083 0.67319 0.70559 0.70848 Alpha virt. eigenvalues -- 0.71911 0.72311 0.73425 0.74261 0.75119 Alpha virt. eigenvalues -- 0.75449 0.76407 0.77445 0.80250 0.80916 Alpha virt. eigenvalues -- 0.83213 0.85835 0.86591 0.88201 0.89279 Alpha virt. eigenvalues -- 0.92246 0.94058 0.95531 0.97475 0.98417 Alpha virt. eigenvalues -- 1.04028 1.05333 1.06669 1.08568 1.09050 Alpha virt. eigenvalues -- 1.13127 1.14733 1.15528 1.18240 1.18958 Alpha virt. eigenvalues -- 1.23336 1.23888 1.25441 1.27053 1.28461 Alpha virt. eigenvalues -- 1.29352 1.31083 1.32928 1.35477 1.36869 Alpha virt. eigenvalues -- 1.38156 1.38559 1.39966 1.43545 1.44069 Alpha virt. eigenvalues -- 1.46111 1.47670 1.48677 1.51038 1.52500 Alpha virt. eigenvalues -- 1.57118 1.65118 1.68299 1.69510 1.72968 Alpha virt. eigenvalues -- 1.73754 1.77911 1.80021 1.80557 1.82384 Alpha virt. eigenvalues -- 1.84257 1.86653 1.87261 1.88387 1.89900 Alpha virt. eigenvalues -- 1.91717 1.93547 1.98013 1.99891 2.02088 Alpha virt. eigenvalues -- 2.02945 2.07645 2.09221 2.11983 2.14061 Alpha virt. eigenvalues -- 2.16135 2.18090 2.19692 2.21544 2.22846 Alpha virt. eigenvalues -- 2.23675 2.25729 2.27141 2.28571 2.30692 Alpha virt. eigenvalues -- 2.32595 2.33633 2.35019 2.37580 2.38652 Alpha virt. eigenvalues -- 2.39594 2.42707 2.43759 2.46510 2.47290 Alpha virt. eigenvalues -- 2.51804 2.56417 2.57182 2.60871 2.64453 Alpha virt. eigenvalues -- 2.70421 2.73822 2.75552 2.76768 2.78159 Alpha virt. eigenvalues -- 2.80014 2.80896 2.81542 2.83487 2.84825 Alpha virt. eigenvalues -- 2.87117 2.90179 2.91184 2.98254 3.03600 Alpha virt. eigenvalues -- 3.12015 3.20655 3.21792 3.23683 3.26772 Alpha virt. eigenvalues -- 3.27627 3.28682 3.29468 3.32945 3.35957 Alpha virt. eigenvalues -- 3.40603 3.41876 3.44018 3.44731 3.47364 Alpha virt. eigenvalues -- 3.49562 3.51020 3.52655 3.54744 3.55473 Alpha virt. eigenvalues -- 3.55940 3.58791 3.60694 3.60846 3.63624 Alpha virt. eigenvalues -- 3.65334 3.65897 3.69929 3.72986 3.73926 Alpha virt. eigenvalues -- 3.80038 3.81751 3.85871 3.90952 3.93745 Alpha virt. eigenvalues -- 4.18908 4.19714 4.21140 4.23233 4.23797 Alpha virt. eigenvalues -- 4.27798 4.31090 4.39669 4.41590 4.42204 Alpha virt. eigenvalues -- 4.46362 5.97225 6.40368 6.43787 6.49402 Alpha virt. eigenvalues -- 9.10134 9.10280 9.23266 9.27057 9.46487 Alpha virt. eigenvalues -- 11.54702 11.66576 11.74062 23.85187 23.89520 Alpha virt. eigenvalues -- 23.96530 23.99478 24.01471 24.04328 66.89322 Alpha virt. eigenvalues -- 141.47462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760150 0.239724 0.013694 -0.052471 0.040437 -0.024420 2 Si 0.239724 11.528738 0.297185 -0.063518 -0.042387 0.001747 3 C 0.013694 0.297185 5.732749 0.092738 -0.067874 0.012065 4 C -0.052471 -0.063518 0.092738 5.300240 0.124916 -0.032502 5 C 0.040437 -0.042387 -0.067874 0.124916 5.386117 0.399390 6 H -0.024420 0.001747 0.012065 -0.032502 0.399390 0.608590 7 H -0.081460 0.018617 -0.009931 -0.049395 0.463558 -0.040302 8 H -0.008028 0.014277 -0.070074 0.453418 -0.054645 -0.008712 9 H 0.018808 0.003654 -0.018545 0.396176 -0.042759 -0.000697 10 H -0.015264 -0.006724 0.400579 -0.056221 0.020372 -0.000146 11 H 0.000941 -0.034006 0.383824 -0.018451 0.013611 -0.000185 12 F 0.049250 0.290857 0.017043 -0.007998 -0.025517 -0.000070 13 C -0.030124 0.267589 -0.077660 0.071029 -0.017084 -0.000997 14 C 0.043271 -0.112785 -0.003506 0.004124 -0.017012 -0.000150 15 H -0.001468 -0.002826 -0.000620 -0.000464 -0.000451 0.000001 16 H 0.000497 0.007077 0.000734 0.000307 -0.000075 -0.000000 17 H -0.004964 0.000058 -0.002019 -0.000483 0.001950 0.000007 18 H -0.000488 -0.031300 -0.010944 0.001035 0.001553 0.000008 19 H -0.000919 0.001360 0.007432 -0.006325 -0.001730 0.000031 20 H 0.396326 -0.029448 -0.001258 0.014115 -0.015343 -0.001328 21 H 0.374694 -0.010439 -0.014199 0.013289 -0.035871 -0.012426 7 8 9 10 11 12 1 C -0.081460 -0.008028 0.018808 -0.015264 0.000941 0.049250 2 Si 0.018617 0.014277 0.003654 -0.006724 -0.034006 0.290857 3 C -0.009931 -0.070074 -0.018545 0.400579 0.383824 0.017043 4 C -0.049395 0.453418 0.396176 -0.056221 -0.018451 -0.007998 5 C 0.463558 -0.054645 -0.042759 0.020372 0.013611 -0.025517 6 H -0.040302 -0.008712 -0.000697 -0.000146 -0.000185 -0.000070 7 H 0.588019 0.007965 -0.007885 0.000810 -0.000248 -0.000649 8 H 0.007965 0.604676 -0.040339 0.007616 -0.010890 -0.000154 9 H -0.007885 -0.040339 0.604991 -0.011495 -0.000668 -0.000045 10 H 0.000810 0.007616 -0.011495 0.562862 -0.030055 -0.001494 11 H -0.000248 -0.010890 -0.000668 -0.030055 0.575085 0.000672 12 F -0.000649 -0.000154 -0.000045 -0.001494 0.000672 9.252865 13 C 0.000839 -0.001165 -0.001459 -0.001272 0.001428 -0.023436 14 C -0.000687 -0.000119 0.000345 -0.001733 0.002784 -0.020172 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003282 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000058 -0.000001 0.000030 0.001405 -0.003721 19 H 0.000001 0.000173 0.000022 0.000038 0.000431 0.002361 20 H -0.008394 -0.000139 -0.000178 0.000020 0.000007 -0.002583 21 H 0.007507 0.001009 -0.000134 -0.000137 -0.000177 0.000625 13 14 15 16 17 18 1 C -0.030124 0.043271 -0.001468 0.000497 -0.004964 -0.000488 2 Si 0.267589 -0.112785 -0.002826 0.007077 0.000058 -0.031300 3 C -0.077660 -0.003506 -0.000620 0.000734 -0.002019 -0.010944 4 C 0.071029 0.004124 -0.000464 0.000307 -0.000483 0.001035 5 C -0.017084 -0.017012 -0.000451 -0.000075 0.001950 0.001553 6 H -0.000997 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000687 0.000003 -0.000000 0.000006 0.000003 8 H -0.001165 -0.000119 0.000003 -0.000001 0.000010 0.000058 9 H -0.001459 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001272 -0.001733 0.000006 0.000004 0.000001 0.000030 11 H 0.001428 0.002784 0.000005 -0.000015 0.000015 0.001405 12 F -0.023436 -0.020172 0.003282 -0.000235 -0.000506 -0.003721 13 C 5.537692 0.073017 -0.069049 -0.028871 -0.045949 0.413344 14 C 0.073017 5.339165 0.444782 0.396279 0.415843 -0.026855 15 H -0.069049 0.444782 0.547980 -0.031138 -0.031773 -0.005086 16 H -0.028871 0.396279 -0.031138 0.586998 -0.032769 -0.007442 17 H -0.045949 0.415843 -0.031773 -0.032769 0.577102 0.007489 18 H 0.413344 -0.026855 -0.005086 -0.007442 0.007489 0.572382 19 H 0.378164 -0.039634 0.007403 -0.007828 -0.005880 -0.035229 20 H -0.004214 0.001999 0.000073 0.000009 -0.000207 -0.000101 21 H 0.009672 -0.002827 0.000086 -0.000099 0.000582 -0.000046 19 20 21 1 C -0.000919 0.396326 0.374694 2 Si 0.001360 -0.029448 -0.010439 3 C 0.007432 -0.001258 -0.014199 4 C -0.006325 0.014115 0.013289 5 C -0.001730 -0.015343 -0.035871 6 H 0.000031 -0.001328 -0.012426 7 H 0.000001 -0.008394 0.007507 8 H 0.000173 -0.000139 0.001009 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000137 11 H 0.000431 0.000007 -0.000177 12 F 0.002361 -0.002583 0.000625 13 C 0.378164 -0.004214 0.009672 14 C -0.039634 0.001999 -0.002827 15 H 0.007403 0.000073 0.000086 16 H -0.007828 0.000009 -0.000099 17 H -0.005880 -0.000207 0.000582 18 H -0.035229 -0.000101 -0.000046 19 H 0.579539 0.000101 -0.000061 20 H 0.000101 0.561001 -0.031865 21 H -0.000061 -0.031865 0.577898 Mulliken charges: 1 1 C -0.718186 2 Si 1.662549 3 C -0.681414 4 C -0.183559 5 C -0.131155 6 H 0.100097 7 H 0.111622 8 H 0.105062 9 H 0.100207 10 H 0.132201 11 H 0.114487 12 F -0.530374 13 C -0.451494 14 C -0.496128 15 H 0.139247 16 H 0.116570 17 H 0.121485 18 H 0.123906 19 H 0.120551 20 H 0.121407 21 H 0.122918 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473860 2 Si 1.662549 3 C -0.434725 4 C 0.021710 5 C 0.080563 12 F -0.530374 13 C -0.207037 14 C -0.118826 APT charges: 1 1 C -0.294191 2 Si 1.581226 3 C -0.291144 4 C 0.115307 5 C 0.120373 6 H -0.059605 7 H -0.039975 8 H -0.044837 9 H -0.054525 10 H -0.019959 11 H -0.002806 12 F -0.695317 13 C -0.276798 14 C 0.091070 15 H -0.007667 16 H -0.046877 17 H -0.015223 18 H -0.026225 19 H -0.013747 20 H -0.008776 21 H -0.010304 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313271 2 Si 1.581226 3 C -0.313910 4 C 0.015945 5 C 0.020793 12 F -0.695317 13 C -0.316769 14 C 0.021303 Electronic spatial extent (au): = 1312.7808 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3881 Y= 0.5031 Z= -1.7618 Tot= 1.8729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2876 YY= -57.9137 ZZ= -60.6444 XY= 0.3422 XZ= -1.9340 YZ= 1.3170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3277 YY= 0.7015 ZZ= -2.0292 XY= 0.3422 XZ= -1.9340 YZ= 1.3170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0665 YYY= -6.4437 ZZZ= 4.9866 XYY= 2.1229 XXY= -3.2606 XXZ= 4.4520 XZZ= -1.2236 YZZ= 2.0348 YYZ= 3.0928 XYZ= 2.4049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6051 YYYY= -363.3692 ZZZZ= -288.9395 XXXY= -7.4511 XXXZ= 3.9648 YYYX= -6.4383 YYYZ= -8.9742 ZZZX= 2.2825 ZZZY= -3.1454 XXYY= -256.3207 XXZZ= -242.0855 YYZZ= -107.1585 XXYZ= -5.0398 YYXZ= 1.7172 ZZXY= 1.4053 N-N= 4.849366337644D+02 E-N=-2.446221452006D+03 KE= 6.240391155647D+02 Exact polarizability: 108.078 0.785 88.516 -0.625 2.806 80.907 Approx polarizability: 132.840 -0.438 124.785 -0.186 0.459 122.118 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086075 -0.000101522 0.000103144 2 14 0.000049591 0.000188455 -0.000773820 3 6 0.000069833 -0.000148388 0.000146004 4 6 -0.000025823 0.000013654 0.000054698 5 6 -0.000059507 -0.000041224 0.000015921 6 1 -0.000095136 -0.000094306 -0.000050996 7 1 0.000190899 0.000186993 0.000118551 8 1 -0.000111527 0.000263850 0.000079631 9 1 0.000055509 -0.000135264 -0.000034639 10 1 -0.000319375 0.000039628 -0.000091764 11 1 0.000213429 -0.000051844 0.000094472 12 9 -0.000002316 -0.000030841 0.000141608 13 6 0.000198571 0.000019858 0.000281557 14 6 -0.000032675 -0.000016970 -0.000231646 15 1 -0.000081196 -0.000054325 -0.000007104 16 1 0.000043906 0.000019208 0.000042952 17 1 -0.000005821 -0.000002620 0.000037384 18 1 0.000007946 0.000002189 -0.000020233 19 1 -0.000093839 0.000004070 0.000051843 20 1 -0.000236675 0.000058197 0.000017818 21 1 0.000320280 -0.000118801 0.000024618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773820 RMS 0.000154720 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 27 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9404384747 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000019 0.000018 0.000046 Rot= 1.000000 -0.000005 0.000006 0.000007 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034849914 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51528835D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.60D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64763 -10.17199 -10.17100 -10.16602 Alpha occ. eigenvalues -- -10.16087 -10.15280 -10.15263 -5.27930 -3.64010 Alpha occ. eigenvalues -- -3.63661 -3.63588 -1.16447 -0.80775 -0.76057 Alpha occ. eigenvalues -- -0.71203 -0.65214 -0.62033 -0.57007 -0.51444 Alpha occ. eigenvalues -- -0.47208 -0.46751 -0.44933 -0.44084 -0.43038 Alpha occ. eigenvalues -- -0.41323 -0.40890 -0.39101 -0.37109 -0.36550 Alpha occ. eigenvalues -- -0.35565 -0.35472 -0.34009 -0.33071 -0.28839 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00750 0.00505 0.01397 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03652 0.04070 0.05095 0.05549 0.05891 Alpha virt. eigenvalues -- 0.06264 0.07221 0.08211 0.08565 0.08832 Alpha virt. eigenvalues -- 0.09914 0.10346 0.10762 0.11361 0.11567 Alpha virt. eigenvalues -- 0.11923 0.12468 0.12822 0.13468 0.14433 Alpha virt. eigenvalues -- 0.14672 0.15245 0.15679 0.16232 0.16396 Alpha virt. eigenvalues -- 0.17196 0.18168 0.20087 0.20552 0.20813 Alpha virt. eigenvalues -- 0.21153 0.22852 0.22933 0.24350 0.24932 Alpha virt. eigenvalues -- 0.25707 0.26268 0.26761 0.28067 0.29520 Alpha virt. eigenvalues -- 0.30303 0.30507 0.30930 0.32899 0.33463 Alpha virt. eigenvalues -- 0.33980 0.35548 0.36190 0.36938 0.37659 Alpha virt. eigenvalues -- 0.39800 0.41189 0.42068 0.42232 0.43504 Alpha virt. eigenvalues -- 0.44416 0.46187 0.46707 0.47215 0.48894 Alpha virt. eigenvalues -- 0.51181 0.51340 0.52146 0.54721 0.55187 Alpha virt. eigenvalues -- 0.55727 0.57296 0.58153 0.60233 0.60983 Alpha virt. eigenvalues -- 0.62156 0.63001 0.63688 0.63854 0.65069 Alpha virt. eigenvalues -- 0.66339 0.67069 0.67322 0.70541 0.70846 Alpha virt. eigenvalues -- 0.71889 0.72283 0.73404 0.74224 0.75115 Alpha virt. eigenvalues -- 0.75436 0.76406 0.77444 0.80276 0.80949 Alpha virt. eigenvalues -- 0.83229 0.85849 0.86583 0.88259 0.89268 Alpha virt. eigenvalues -- 0.92236 0.94085 0.95538 0.97456 0.98430 Alpha virt. eigenvalues -- 1.03990 1.05346 1.06664 1.08553 1.09036 Alpha virt. eigenvalues -- 1.13121 1.14703 1.15528 1.18216 1.18941 Alpha virt. eigenvalues -- 1.23300 1.23895 1.25453 1.27069 1.28421 Alpha virt. eigenvalues -- 1.29383 1.31071 1.32965 1.35475 1.36882 Alpha virt. eigenvalues -- 1.38119 1.38590 1.39949 1.43568 1.44096 Alpha virt. eigenvalues -- 1.46155 1.47698 1.48676 1.51032 1.52517 Alpha virt. eigenvalues -- 1.57131 1.65102 1.68284 1.69453 1.72958 Alpha virt. eigenvalues -- 1.73810 1.77991 1.80000 1.80538 1.82479 Alpha virt. eigenvalues -- 1.84324 1.86731 1.87289 1.88357 1.89852 Alpha virt. eigenvalues -- 1.91649 1.93578 1.98035 1.99878 2.02047 Alpha virt. eigenvalues -- 2.02872 2.07563 2.09195 2.12022 2.14103 Alpha virt. eigenvalues -- 2.16162 2.18119 2.19674 2.21553 2.22858 Alpha virt. eigenvalues -- 2.23711 2.25774 2.27153 2.28584 2.30693 Alpha virt. eigenvalues -- 2.32565 2.33655 2.34997 2.37580 2.38613 Alpha virt. eigenvalues -- 2.39609 2.42682 2.43637 2.46503 2.47306 Alpha virt. eigenvalues -- 2.51815 2.56406 2.57205 2.60926 2.64484 Alpha virt. eigenvalues -- 2.70406 2.73768 2.75540 2.76783 2.78058 Alpha virt. eigenvalues -- 2.80011 2.80997 2.81546 2.83480 2.84840 Alpha virt. eigenvalues -- 2.87109 2.90061 2.91238 2.98196 3.03604 Alpha virt. eigenvalues -- 3.12045 3.20632 3.21825 3.23730 3.26787 Alpha virt. eigenvalues -- 3.27642 3.28657 3.29449 3.32882 3.35984 Alpha virt. eigenvalues -- 3.40580 3.41891 3.44022 3.44729 3.47458 Alpha virt. eigenvalues -- 3.49569 3.51138 3.52549 3.54692 3.55489 Alpha virt. eigenvalues -- 3.55890 3.58760 3.60664 3.60861 3.63582 Alpha virt. eigenvalues -- 3.65363 3.65830 3.69909 3.72906 3.73987 Alpha virt. eigenvalues -- 3.80135 3.81716 3.85862 3.90902 3.93747 Alpha virt. eigenvalues -- 4.18895 4.19712 4.21148 4.23242 4.23795 Alpha virt. eigenvalues -- 4.27807 4.31088 4.39671 4.41681 4.42215 Alpha virt. eigenvalues -- 4.46365 5.97231 6.40413 6.43826 6.49468 Alpha virt. eigenvalues -- 9.10169 9.10313 9.23274 9.27081 9.46445 Alpha virt. eigenvalues -- 11.54723 11.66543 11.74019 23.85177 23.89545 Alpha virt. eigenvalues -- 23.96521 23.99478 24.01473 24.04320 66.89366 Alpha virt. eigenvalues -- 141.47459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762128 0.237749 0.014630 -0.054959 0.044044 -0.023979 2 Si 0.237749 11.529829 0.298243 -0.063013 -0.043268 0.001731 3 C 0.014630 0.298243 5.726540 0.092826 -0.066095 0.012253 4 C -0.054959 -0.063013 0.092826 5.301993 0.125773 -0.032732 5 C 0.044044 -0.043268 -0.066095 0.125773 5.380242 0.398913 6 H -0.023979 0.001731 0.012253 -0.032732 0.398913 0.608689 7 H -0.082044 0.018628 -0.009701 -0.049679 0.464171 -0.040314 8 H -0.008444 0.014345 -0.069975 0.453369 -0.054449 -0.008826 9 H 0.018743 0.003681 -0.019221 0.396653 -0.042486 -0.000700 10 H -0.015222 -0.006455 0.401020 -0.056341 0.020047 -0.000148 11 H 0.000970 -0.034422 0.383566 -0.018052 0.013591 -0.000186 12 F 0.049235 0.290085 0.017562 -0.008378 -0.025224 -0.000069 13 C -0.029993 0.268397 -0.077155 0.071017 -0.017164 -0.000999 14 C 0.042792 -0.112709 -0.003958 0.004126 -0.016537 -0.000153 15 H -0.001424 -0.002878 -0.000622 -0.000452 -0.000485 0.000001 16 H 0.000501 0.007052 0.000723 0.000306 -0.000077 -0.000000 17 H -0.005080 0.000169 -0.001984 -0.000496 0.001975 0.000007 18 H -0.000507 -0.031558 -0.010898 0.001032 0.001502 0.000008 19 H -0.000875 0.001317 0.007562 -0.006341 -0.001807 0.000031 20 H 0.396589 -0.029145 -0.001308 0.014189 -0.015988 -0.001309 21 H 0.373292 -0.010554 -0.014388 0.013466 -0.035025 -0.012310 7 8 9 10 11 12 1 C -0.082044 -0.008444 0.018743 -0.015222 0.000970 0.049235 2 Si 0.018628 0.014345 0.003681 -0.006455 -0.034422 0.290085 3 C -0.009701 -0.069975 -0.019221 0.401020 0.383566 0.017562 4 C -0.049679 0.453369 0.396653 -0.056341 -0.018052 -0.008378 5 C 0.464171 -0.054449 -0.042486 0.020047 0.013591 -0.025224 6 H -0.040314 -0.008826 -0.000700 -0.000148 -0.000186 -0.000069 7 H 0.588012 0.007968 -0.007783 0.000818 -0.000244 -0.000653 8 H 0.007968 0.604570 -0.040322 0.007611 -0.010722 -0.000154 9 H -0.007783 -0.040322 0.604907 -0.011585 -0.000670 -0.000046 10 H 0.000818 0.007611 -0.011585 0.563232 -0.030121 -0.001599 11 H -0.000244 -0.010722 -0.000670 -0.030121 0.575159 0.000667 12 F -0.000653 -0.000154 -0.000046 -0.001599 0.000667 9.253535 13 C 0.000840 -0.001092 -0.001448 -0.001247 0.001507 -0.023570 14 C -0.000698 -0.000124 0.000351 -0.001695 0.002863 -0.020201 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003312 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000028 0.001412 -0.003725 19 H 0.000000 0.000168 0.000022 0.000036 0.000435 0.002371 20 H -0.008507 -0.000140 -0.000178 0.000020 0.000007 -0.002617 21 H 0.007518 0.001016 -0.000134 -0.000136 -0.000176 0.000635 13 14 15 16 17 18 1 C -0.029993 0.042792 -0.001424 0.000501 -0.005080 -0.000507 2 Si 0.268397 -0.112709 -0.002878 0.007052 0.000169 -0.031558 3 C -0.077155 -0.003958 -0.000622 0.000723 -0.001984 -0.010898 4 C 0.071017 0.004126 -0.000452 0.000306 -0.000496 0.001032 5 C -0.017164 -0.016537 -0.000485 -0.000077 0.001975 0.001502 6 H -0.000999 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000698 0.000003 -0.000000 0.000006 0.000003 8 H -0.001092 -0.000124 0.000003 -0.000001 0.000010 0.000057 9 H -0.001448 0.000351 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001247 -0.001695 0.000006 0.000004 0.000001 0.000028 11 H 0.001507 0.002863 0.000005 -0.000015 0.000015 0.001412 12 F -0.023570 -0.020201 0.003312 -0.000234 -0.000510 -0.003725 13 C 5.538127 0.072563 -0.069605 -0.028673 -0.045632 0.413469 14 C 0.072563 5.339680 0.445139 0.396278 0.415435 -0.026681 15 H -0.069605 0.445139 0.547965 -0.031172 -0.031749 -0.005104 16 H -0.028673 0.396278 -0.031172 0.586805 -0.032733 -0.007435 17 H -0.045632 0.415435 -0.031749 -0.032733 0.577178 0.007488 18 H 0.413469 -0.026681 -0.005104 -0.007435 0.007488 0.572115 19 H 0.377633 -0.039630 0.007444 -0.007821 -0.005887 -0.035198 20 H -0.004133 0.001944 0.000072 0.000009 -0.000199 -0.000099 21 H 0.009973 -0.003004 0.000087 -0.000101 0.000605 -0.000046 19 20 21 1 C -0.000875 0.396589 0.373292 2 Si 0.001317 -0.029145 -0.010554 3 C 0.007562 -0.001308 -0.014388 4 C -0.006341 0.014189 0.013466 5 C -0.001807 -0.015988 -0.035025 6 H 0.000031 -0.001309 -0.012310 7 H 0.000000 -0.008507 0.007518 8 H 0.000168 -0.000140 0.001016 9 H 0.000022 -0.000178 -0.000134 10 H 0.000036 0.000020 -0.000136 11 H 0.000435 0.000007 -0.000176 12 F 0.002371 -0.002617 0.000635 13 C 0.377633 -0.004133 0.009973 14 C -0.039630 0.001944 -0.003004 15 H 0.007444 0.000072 0.000087 16 H -0.007821 0.000009 -0.000101 17 H -0.005887 -0.000199 0.000605 18 H -0.035198 -0.000099 -0.000046 19 H 0.579714 0.000100 -0.000072 20 H 0.000100 0.561115 -0.031764 21 H -0.000072 -0.031764 0.578073 Mulliken charges: 1 1 C -0.718144 2 Si 1.662773 3 C -0.679620 4 C -0.184308 5 C -0.131653 6 H 0.100092 7 H 0.111656 8 H 0.105132 9 H 0.100218 10 H 0.131724 11 H 0.114411 12 F -0.530422 13 C -0.452816 14 C -0.495781 15 H 0.139451 16 H 0.116584 17 H 0.121381 18 H 0.124136 19 H 0.120797 20 H 0.121343 21 H 0.123045 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473756 2 Si 1.662773 3 C -0.433485 4 C 0.021043 5 C 0.080094 12 F -0.530422 13 C -0.207883 14 C -0.118365 APT charges: 1 1 C -0.294158 2 Si 1.581095 3 C -0.291235 4 C 0.115225 5 C 0.120556 6 H -0.059618 7 H -0.039880 8 H -0.044871 9 H -0.054438 10 H -0.019591 11 H -0.003023 12 F -0.695982 13 C -0.276827 14 C 0.091204 15 H -0.007607 16 H -0.046627 17 H -0.015117 18 H -0.025909 19 H -0.013928 20 H -0.008546 21 H -0.010722 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313426 2 Si 1.581095 3 C -0.313849 4 C 0.015916 5 C 0.021058 12 F -0.695982 13 C -0.316664 14 C 0.021853 Electronic spatial extent (au): = 1312.7258 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3873 Y= 0.5055 Z= -1.7720 Tot= 1.8830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2605 YY= -57.9117 ZZ= -60.6686 XY= 0.3477 XZ= -1.9574 YZ= 1.3320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3531 YY= 0.7019 ZZ= -2.0550 XY= 0.3477 XZ= -1.9574 YZ= 1.3320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1117 YYY= -6.4913 ZZZ= 4.9992 XYY= 2.1179 XXY= -3.2803 XXZ= 4.4324 XZZ= -1.2451 YZZ= 2.0806 YYZ= 3.0982 XYZ= 2.4057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2502 YYYY= -363.4117 ZZZZ= -289.0158 XXXY= -7.3439 XXXZ= 3.9670 YYYX= -6.3115 YYYZ= -8.8596 ZZZX= 2.2561 ZZZY= -3.1431 XXYY= -256.1609 XXZZ= -242.1098 YYZZ= -107.1534 XXYZ= -5.0745 YYXZ= 1.6239 ZZXY= 1.3111 N-N= 4.849404384747D+02 E-N=-2.446231164526D+03 KE= 6.240396761910D+02 Exact polarizability: 108.074 0.773 88.504 -0.641 2.806 80.894 Approx polarizability: 132.857 -0.453 124.769 -0.233 0.463 122.088 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089463 0.000106955 -0.000106068 2 14 -0.000049744 -0.000188744 0.000773015 3 6 -0.000070140 0.000141290 -0.000144062 4 6 0.000025464 -0.000012285 -0.000060805 5 6 0.000054834 0.000039726 -0.000009650 6 1 0.000095209 0.000091645 0.000052571 7 1 -0.000189973 -0.000186836 -0.000124385 8 1 0.000110466 -0.000265211 -0.000075627 9 1 -0.000054103 0.000135119 0.000032858 10 1 0.000322690 -0.000037217 0.000084437 11 1 -0.000213128 0.000053360 -0.000092530 12 9 0.000002454 0.000029843 -0.000141618 13 6 -0.000199807 -0.000019471 -0.000281874 14 6 0.000033298 0.000018930 0.000233332 15 1 0.000080907 0.000055216 0.000007287 16 1 -0.000043855 -0.000017254 -0.000042053 17 1 0.000005417 0.000003188 -0.000036022 18 1 -0.000007412 -0.000000557 0.000019711 19 1 0.000094537 -0.000002754 -0.000051377 20 1 0.000235491 -0.000060375 -0.000020087 21 1 -0.000322069 0.000115430 -0.000017055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773015 RMS 0.000154731 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 27 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9517139305 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000093 -0.000022 0.000016 Rot= 1.000000 0.000014 -0.000003 0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034849166 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51022875D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.63D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-13 4.97D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10927 -24.64795 -10.17194 -10.17095 -10.16606 Alpha occ. eigenvalues -- -10.16090 -10.15277 -10.15258 -5.27929 -3.64007 Alpha occ. eigenvalues -- -3.63661 -3.63586 -1.16488 -0.80776 -0.76051 Alpha occ. eigenvalues -- -0.71200 -0.65218 -0.62035 -0.57009 -0.51454 Alpha occ. eigenvalues -- -0.47201 -0.46753 -0.44933 -0.44096 -0.43057 Alpha occ. eigenvalues -- -0.41336 -0.40913 -0.39099 -0.37095 -0.36575 Alpha occ. eigenvalues -- -0.35579 -0.35504 -0.33986 -0.33065 -0.28821 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00750 0.00509 0.01395 0.01889 0.03327 Alpha virt. eigenvalues -- 0.03666 0.04075 0.05094 0.05546 0.05894 Alpha virt. eigenvalues -- 0.06264 0.07219 0.08215 0.08564 0.08835 Alpha virt. eigenvalues -- 0.09906 0.10347 0.10762 0.11359 0.11565 Alpha virt. eigenvalues -- 0.11925 0.12464 0.12822 0.13465 0.14441 Alpha virt. eigenvalues -- 0.14669 0.15238 0.15685 0.16231 0.16392 Alpha virt. eigenvalues -- 0.17192 0.18161 0.20088 0.20543 0.20826 Alpha virt. eigenvalues -- 0.21163 0.22865 0.22938 0.24365 0.24908 Alpha virt. eigenvalues -- 0.25708 0.26264 0.26754 0.28104 0.29510 Alpha virt. eigenvalues -- 0.30315 0.30512 0.30928 0.32899 0.33453 Alpha virt. eigenvalues -- 0.33973 0.35535 0.36191 0.36944 0.37662 Alpha virt. eigenvalues -- 0.39799 0.41172 0.42064 0.42236 0.43500 Alpha virt. eigenvalues -- 0.44426 0.46176 0.46700 0.47207 0.48887 Alpha virt. eigenvalues -- 0.51200 0.51341 0.52106 0.54716 0.55185 Alpha virt. eigenvalues -- 0.55737 0.57289 0.58155 0.60253 0.60996 Alpha virt. eigenvalues -- 0.62148 0.62988 0.63661 0.63881 0.65061 Alpha virt. eigenvalues -- 0.66347 0.67084 0.67319 0.70517 0.70810 Alpha virt. eigenvalues -- 0.71923 0.72310 0.73448 0.74266 0.75103 Alpha virt. eigenvalues -- 0.75451 0.76412 0.77465 0.80284 0.80931 Alpha virt. eigenvalues -- 0.83217 0.85857 0.86600 0.88276 0.89277 Alpha virt. eigenvalues -- 0.92282 0.94067 0.95513 0.97470 0.98354 Alpha virt. eigenvalues -- 1.04021 1.05327 1.06633 1.08522 1.09054 Alpha virt. eigenvalues -- 1.13162 1.14712 1.15546 1.18226 1.18951 Alpha virt. eigenvalues -- 1.23306 1.23898 1.25461 1.27051 1.28444 Alpha virt. eigenvalues -- 1.29380 1.31075 1.32917 1.35504 1.36932 Alpha virt. eigenvalues -- 1.38148 1.38585 1.39971 1.43562 1.44099 Alpha virt. eigenvalues -- 1.46136 1.47689 1.48680 1.51027 1.52515 Alpha virt. eigenvalues -- 1.57119 1.65104 1.68295 1.69495 1.72982 Alpha virt. eigenvalues -- 1.73773 1.77937 1.80004 1.80568 1.82460 Alpha virt. eigenvalues -- 1.84261 1.86703 1.87268 1.88318 1.89882 Alpha virt. eigenvalues -- 1.91639 1.93583 1.98095 1.99878 2.02008 Alpha virt. eigenvalues -- 2.02981 2.07589 2.09208 2.11982 2.14103 Alpha virt. eigenvalues -- 2.16160 2.18157 2.19681 2.21560 2.22798 Alpha virt. eigenvalues -- 2.23665 2.25727 2.27167 2.28574 2.30721 Alpha virt. eigenvalues -- 2.32589 2.33642 2.35006 2.37585 2.38676 Alpha virt. eigenvalues -- 2.39544 2.42638 2.43635 2.46502 2.47279 Alpha virt. eigenvalues -- 2.51900 2.56434 2.57260 2.60875 2.64446 Alpha virt. eigenvalues -- 2.70410 2.73785 2.75529 2.76779 2.78098 Alpha virt. eigenvalues -- 2.80018 2.80950 2.81532 2.83483 2.84872 Alpha virt. eigenvalues -- 2.87113 2.90176 2.91171 2.98238 3.03574 Alpha virt. eigenvalues -- 3.12011 3.20640 3.21908 3.23693 3.26776 Alpha virt. eigenvalues -- 3.27666 3.28654 3.29462 3.32882 3.35923 Alpha virt. eigenvalues -- 3.40590 3.41849 3.44006 3.44757 3.47433 Alpha virt. eigenvalues -- 3.49542 3.51004 3.52578 3.54717 3.55523 Alpha virt. eigenvalues -- 3.55953 3.58788 3.60721 3.60825 3.63592 Alpha virt. eigenvalues -- 3.65357 3.65805 3.69917 3.72977 3.73889 Alpha virt. eigenvalues -- 3.80106 3.81741 3.85887 3.90934 3.93761 Alpha virt. eigenvalues -- 4.18918 4.19717 4.21150 4.23235 4.23788 Alpha virt. eigenvalues -- 4.27750 4.31037 4.39784 4.41666 4.42232 Alpha virt. eigenvalues -- 4.46505 5.97177 6.40378 6.43797 6.49419 Alpha virt. eigenvalues -- 9.10142 9.10288 9.23250 9.27050 9.46475 Alpha virt. eigenvalues -- 11.54658 11.66551 11.74035 23.85206 23.89523 Alpha virt. eigenvalues -- 23.96544 23.99508 24.01466 24.04351 66.89337 Alpha virt. eigenvalues -- 141.47396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760286 0.240277 0.015030 -0.054347 0.041267 -0.023557 2 Si 0.240277 11.531092 0.298250 -0.063710 -0.044135 0.001758 3 C 0.015030 0.298250 5.730705 0.091568 -0.067926 0.012316 4 C -0.054347 -0.063710 0.091568 5.301421 0.127182 -0.033018 5 C 0.041267 -0.044135 -0.067926 0.127182 5.384082 0.398680 6 H -0.023557 0.001758 0.012316 -0.033018 0.398680 0.608761 7 H -0.081850 0.018673 -0.009796 -0.049594 0.463888 -0.040310 8 H -0.008230 0.014391 -0.070066 0.453226 -0.054480 -0.008797 9 H 0.018898 0.003728 -0.018372 0.396157 -0.043082 -0.000700 10 H -0.015248 -0.006745 0.400871 -0.056399 0.020367 -0.000147 11 H 0.000885 -0.034570 0.383392 -0.017822 0.013730 -0.000186 12 F 0.048943 0.290283 0.017263 -0.008114 -0.025244 -0.000071 13 C -0.030257 0.267819 -0.077817 0.071243 -0.016715 -0.001004 14 C 0.042906 -0.112785 -0.003661 0.004210 -0.016843 -0.000151 15 H -0.001435 -0.002861 -0.000616 -0.000461 -0.000474 0.000001 16 H 0.000497 0.007051 0.000725 0.000309 -0.000073 -0.000000 17 H -0.004992 0.000118 -0.002000 -0.000491 0.001945 0.000007 18 H -0.000426 -0.031395 -0.010908 0.001023 0.001489 0.000008 19 H -0.000891 0.001286 0.007535 -0.006362 -0.001767 0.000031 20 H 0.396312 -0.029658 -0.001324 0.014278 -0.015247 -0.001329 21 H 0.373950 -0.010725 -0.014334 0.013481 -0.035407 -0.012323 7 8 9 10 11 12 1 C -0.081850 -0.008230 0.018898 -0.015248 0.000885 0.048943 2 Si 0.018673 0.014391 0.003728 -0.006745 -0.034570 0.290283 3 C -0.009796 -0.070066 -0.018372 0.400871 0.383392 0.017263 4 C -0.049594 0.453226 0.396157 -0.056399 -0.017822 -0.008114 5 C 0.463888 -0.054480 -0.043082 0.020367 0.013730 -0.025244 6 H -0.040310 -0.008797 -0.000700 -0.000147 -0.000186 -0.000071 7 H 0.588078 0.007970 -0.007848 0.000811 -0.000247 -0.000654 8 H 0.007970 0.604684 -0.040323 0.007611 -0.010746 -0.000154 9 H -0.007848 -0.040323 0.604998 -0.011492 -0.000678 -0.000046 10 H 0.000811 0.007611 -0.011492 0.562740 -0.029999 -0.001528 11 H -0.000247 -0.010746 -0.000678 -0.029999 0.574929 0.000664 12 F -0.000654 -0.000154 -0.000046 -0.001528 0.000664 9.253111 13 C 0.000846 -0.001136 -0.001457 -0.001289 0.001543 -0.023381 14 C -0.000694 -0.000129 0.000347 -0.001733 0.002842 -0.020199 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003294 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000511 18 H 0.000003 0.000057 -0.000001 0.000029 0.001418 -0.003733 19 H 0.000000 0.000170 0.000022 0.000037 0.000431 0.002366 20 H -0.008411 -0.000141 -0.000179 0.000019 0.000007 -0.002588 21 H 0.007517 0.001012 -0.000134 -0.000137 -0.000177 0.000634 13 14 15 16 17 18 1 C -0.030257 0.042906 -0.001435 0.000497 -0.004992 -0.000426 2 Si 0.267819 -0.112785 -0.002861 0.007051 0.000118 -0.031395 3 C -0.077817 -0.003661 -0.000616 0.000725 -0.002000 -0.010908 4 C 0.071243 0.004210 -0.000461 0.000309 -0.000491 0.001023 5 C -0.016715 -0.016843 -0.000474 -0.000073 0.001945 0.001489 6 H -0.001004 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000846 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001136 -0.000129 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001289 -0.001733 0.000006 0.000004 0.000001 0.000029 11 H 0.001543 0.002842 0.000005 -0.000015 0.000015 0.001418 12 F -0.023381 -0.020199 0.003294 -0.000234 -0.000511 -0.003733 13 C 5.538704 0.072638 -0.069260 -0.028776 -0.045862 0.413309 14 C 0.072638 5.339466 0.444936 0.396296 0.415691 -0.026803 15 H -0.069260 0.444936 0.547911 -0.031143 -0.031759 -0.005090 16 H -0.028776 0.396296 -0.031143 0.586859 -0.032756 -0.007443 17 H -0.045862 0.415691 -0.031759 -0.032756 0.577117 0.007488 18 H 0.413309 -0.026803 -0.005090 -0.007443 0.007488 0.572274 19 H 0.377911 -0.039574 0.007414 -0.007825 -0.005881 -0.035206 20 H -0.004193 0.002007 0.000073 0.000009 -0.000208 -0.000102 21 H 0.009884 -0.002930 0.000087 -0.000100 0.000594 -0.000047 19 20 21 1 C -0.000891 0.396312 0.373950 2 Si 0.001286 -0.029658 -0.010725 3 C 0.007535 -0.001324 -0.014334 4 C -0.006362 0.014278 0.013481 5 C -0.001767 -0.015247 -0.035407 6 H 0.000031 -0.001329 -0.012323 7 H 0.000000 -0.008411 0.007517 8 H 0.000170 -0.000141 0.001012 9 H 0.000022 -0.000179 -0.000134 10 H 0.000037 0.000019 -0.000137 11 H 0.000431 0.000007 -0.000177 12 F 0.002366 -0.002588 0.000634 13 C 0.377911 -0.004193 0.009884 14 C -0.039574 0.002007 -0.002930 15 H 0.007414 0.000073 0.000087 16 H -0.007825 0.000009 -0.000100 17 H -0.005881 -0.000208 0.000594 18 H -0.035206 -0.000102 -0.000047 19 H 0.579487 0.000101 -0.000069 20 H 0.000101 0.560716 -0.031746 21 H -0.000069 -0.031746 0.577826 Mulliken charges: 1 1 C -0.718019 2 Si 1.661859 3 C -0.680836 4 C -0.183778 5 C -0.131238 6 H 0.100030 7 H 0.111610 8 H 0.105069 9 H 0.100160 10 H 0.132221 11 H 0.114579 12 F -0.530101 13 C -0.452752 14 C -0.495838 15 H 0.139366 16 H 0.116615 17 H 0.121466 18 H 0.124056 19 H 0.120783 20 H 0.121604 21 H 0.123143 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473272 2 Si 1.661859 3 C -0.434036 4 C 0.021451 5 C 0.080402 12 F -0.530101 13 C -0.207912 14 C -0.118391 APT charges: 1 1 C -0.293868 2 Si 1.580208 3 C -0.290961 4 C 0.115563 5 C 0.120774 6 H -0.059689 7 H -0.039908 8 H -0.044828 9 H -0.054518 10 H -0.019738 11 H -0.002964 12 F -0.695703 13 C -0.276946 14 C 0.091136 15 H -0.007592 16 H -0.046741 17 H -0.015165 18 H -0.026062 19 H -0.013757 20 H -0.008686 21 H -0.010555 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313108 2 Si 1.580208 3 C -0.313663 4 C 0.016216 5 C 0.021177 12 F -0.695703 13 C -0.316765 14 C 0.021638 Electronic spatial extent (au): = 1312.7047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3774 Y= 0.5020 Z= -1.7654 Tot= 1.8738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2669 YY= -57.9365 ZZ= -60.6554 XY= 0.3391 XZ= -1.9464 YZ= 1.3164 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3527 YY= 0.6831 ZZ= -2.0358 XY= 0.3391 XZ= -1.9464 YZ= 1.3164 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0476 YYY= -6.5226 ZZZ= 5.0002 XYY= 2.2032 XXY= -3.2193 XXZ= 4.4387 XZZ= -1.2112 YZZ= 2.0636 YYZ= 3.0981 XYZ= 2.4377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1139 YYYY= -363.5054 ZZZZ= -288.9671 XXXY= -7.5274 XXXZ= 3.9939 YYYX= -6.3188 YYYZ= -8.9500 ZZZX= 2.2401 ZZZY= -3.1612 XXYY= -256.3707 XXZZ= -242.1190 YYZZ= -107.1620 XXYZ= -5.1245 YYXZ= 1.6570 ZZXY= 1.3528 N-N= 4.849517139305D+02 E-N=-2.446251961966D+03 KE= 6.240400592351D+02 Exact polarizability: 108.108 0.770 88.504 -0.630 2.809 80.904 Approx polarizability: 132.906 -0.466 124.762 -0.204 0.470 122.118 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000803650 -0.000139806 -0.000160486 2 14 -0.000458946 0.000137660 -0.000100746 3 6 0.000634893 -0.000220239 0.000357399 4 6 -0.000112010 0.000355894 0.000001986 5 6 -0.000328609 -0.000239283 -0.000050205 6 1 0.000249353 0.000239849 0.000134730 7 1 -0.000042978 -0.000013336 -0.000008067 8 1 -0.000020599 -0.000004567 -0.000012733 9 1 0.000142000 -0.000321436 -0.000062368 10 1 -0.000129472 -0.000045777 -0.000066567 11 1 -0.000371890 0.000044855 -0.000120442 12 9 0.000057467 -0.000035095 0.000070453 13 6 0.000050439 -0.000024590 0.000061536 14 6 -0.000010434 0.000014371 -0.000071059 15 1 -0.000019458 -0.000015965 -0.000003597 16 1 0.000011795 -0.000000460 0.000011070 17 1 0.000005796 0.000003525 0.000013276 18 1 0.000019340 0.000005005 -0.000017117 19 1 0.000005895 0.000008392 0.000005471 20 1 -0.000361121 0.000133360 -0.000007212 21 1 -0.000125111 0.000117641 0.000024679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803650 RMS 0.000197819 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 28 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9253532148 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000093 0.000022 -0.000016 Rot= 1.000000 -0.000014 0.000003 -0.000000 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034849178 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52323152D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.34D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.49D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 4.88D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10933 -24.64779 -10.17201 -10.17104 -10.16591 Alpha occ. eigenvalues -- -10.16073 -10.15284 -10.15263 -5.27933 -3.64013 Alpha occ. eigenvalues -- -3.63664 -3.63592 -1.16467 -0.80772 -0.76037 Alpha occ. eigenvalues -- -0.71206 -0.65202 -0.62018 -0.57004 -0.51466 Alpha occ. eigenvalues -- -0.47212 -0.46749 -0.44915 -0.44085 -0.43047 Alpha occ. eigenvalues -- -0.41324 -0.40895 -0.39075 -0.37105 -0.36554 Alpha occ. eigenvalues -- -0.35550 -0.35439 -0.34031 -0.33073 -0.28834 Alpha occ. eigenvalues -- -0.28400 Alpha virt. eigenvalues -- -0.00748 0.00508 0.01398 0.01891 0.03324 Alpha virt. eigenvalues -- 0.03647 0.04069 0.05093 0.05549 0.05894 Alpha virt. eigenvalues -- 0.06268 0.07217 0.08214 0.08564 0.08831 Alpha virt. eigenvalues -- 0.09918 0.10346 0.10760 0.11366 0.11574 Alpha virt. eigenvalues -- 0.11921 0.12473 0.12824 0.13480 0.14435 Alpha virt. eigenvalues -- 0.14675 0.15242 0.15687 0.16232 0.16397 Alpha virt. eigenvalues -- 0.17203 0.18174 0.20071 0.20551 0.20785 Alpha virt. eigenvalues -- 0.21157 0.22844 0.22946 0.24336 0.24954 Alpha virt. eigenvalues -- 0.25709 0.26260 0.26764 0.28058 0.29538 Alpha virt. eigenvalues -- 0.30328 0.30514 0.30929 0.32898 0.33453 Alpha virt. eigenvalues -- 0.33965 0.35518 0.36191 0.36940 0.37654 Alpha virt. eigenvalues -- 0.39794 0.41181 0.42058 0.42233 0.43502 Alpha virt. eigenvalues -- 0.44424 0.46200 0.46719 0.47224 0.48919 Alpha virt. eigenvalues -- 0.51204 0.51350 0.52159 0.54725 0.55193 Alpha virt. eigenvalues -- 0.55715 0.57302 0.58147 0.60226 0.60985 Alpha virt. eigenvalues -- 0.62157 0.63006 0.63704 0.63839 0.65085 Alpha virt. eigenvalues -- 0.66339 0.67069 0.67321 0.70580 0.70887 Alpha virt. eigenvalues -- 0.71877 0.72286 0.73382 0.74220 0.75132 Alpha virt. eigenvalues -- 0.75435 0.76402 0.77425 0.80243 0.80934 Alpha virt. eigenvalues -- 0.83225 0.85828 0.86573 0.88183 0.89269 Alpha virt. eigenvalues -- 0.92201 0.94076 0.95555 0.97458 0.98495 Alpha virt. eigenvalues -- 1.04000 1.05353 1.06701 1.08604 1.09028 Alpha virt. eigenvalues -- 1.13087 1.14726 1.15509 1.18228 1.18949 Alpha virt. eigenvalues -- 1.23330 1.23884 1.25433 1.27071 1.28439 Alpha virt. eigenvalues -- 1.29355 1.31077 1.32977 1.35448 1.36818 Alpha virt. eigenvalues -- 1.38131 1.38564 1.39943 1.43550 1.44066 Alpha virt. eigenvalues -- 1.46131 1.47680 1.48675 1.51043 1.52502 Alpha virt. eigenvalues -- 1.57129 1.65116 1.68288 1.69469 1.72945 Alpha virt. eigenvalues -- 1.73791 1.77967 1.80042 1.80512 1.82395 Alpha virt. eigenvalues -- 1.84318 1.86663 1.87292 1.88429 1.89874 Alpha virt. eigenvalues -- 1.91727 1.93542 1.97951 1.99889 2.02119 Alpha virt. eigenvalues -- 2.02833 2.07614 2.09206 2.12022 2.14061 Alpha virt. eigenvalues -- 2.16137 2.18048 2.19684 2.21536 2.22903 Alpha virt. eigenvalues -- 2.23724 2.25777 2.27128 2.28583 2.30664 Alpha virt. eigenvalues -- 2.32572 2.33647 2.35011 2.37576 2.38591 Alpha virt. eigenvalues -- 2.39661 2.42750 2.43764 2.46510 2.47323 Alpha virt. eigenvalues -- 2.51721 2.56391 2.57131 2.60923 2.64491 Alpha virt. eigenvalues -- 2.70417 2.73805 2.75562 2.76773 2.78118 Alpha virt. eigenvalues -- 2.80005 2.80944 2.81552 2.83479 2.84795 Alpha virt. eigenvalues -- 2.87114 2.90064 2.91249 2.98212 3.03627 Alpha virt. eigenvalues -- 3.12049 3.20648 3.21703 3.23721 3.26779 Alpha virt. eigenvalues -- 3.27608 3.28686 3.29454 3.32947 3.36019 Alpha virt. eigenvalues -- 3.40594 3.41919 3.44028 3.44708 3.47387 Alpha virt. eigenvalues -- 3.49585 3.51153 3.52630 3.54723 3.55432 Alpha virt. eigenvalues -- 3.55891 3.58765 3.60630 3.60889 3.63614 Alpha virt. eigenvalues -- 3.65337 3.65926 3.69923 3.72918 3.74025 Alpha virt. eigenvalues -- 3.80067 3.81722 3.85848 3.90920 3.93731 Alpha virt. eigenvalues -- 4.18883 4.19708 4.21137 4.23240 4.23804 Alpha virt. eigenvalues -- 4.27857 4.31147 4.39547 4.41608 4.42169 Alpha virt. eigenvalues -- 4.46235 5.97278 6.40403 6.43816 6.49451 Alpha virt. eigenvalues -- 9.10160 9.10304 9.23290 9.27087 9.46457 Alpha virt. eigenvalues -- 11.54767 11.66569 11.74045 23.85159 23.89543 Alpha virt. eigenvalues -- 23.96507 23.99448 24.01479 24.04295 66.89351 Alpha virt. eigenvalues -- 141.47526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762004 0.237198 0.013303 -0.053092 0.043197 -0.024835 2 Si 0.237198 11.527491 0.297184 -0.062833 -0.041520 0.001720 3 C 0.013303 0.297184 5.728544 0.094011 -0.066045 0.012003 4 C -0.053092 -0.062833 0.094011 5.300820 0.123503 -0.032217 5 C 0.043197 -0.041520 -0.066045 0.123503 5.382296 0.399612 6 H -0.024835 0.001720 0.012003 -0.032217 0.399612 0.608522 7 H -0.081652 0.018570 -0.009837 -0.049480 0.463850 -0.040307 8 H -0.008243 0.014228 -0.069981 0.453573 -0.054616 -0.008741 9 H 0.018655 0.003607 -0.019388 0.396664 -0.042165 -0.000697 10 H -0.015241 -0.006435 0.400750 -0.056166 0.020051 -0.000147 11 H 0.001025 -0.033859 0.383990 -0.018677 0.013474 -0.000185 12 F 0.049542 0.290652 0.017344 -0.008263 -0.025495 -0.000069 13 C -0.029855 0.268159 -0.076993 0.070806 -0.017536 -0.000991 14 C 0.043156 -0.112707 -0.003802 0.004040 -0.016707 -0.000152 15 H -0.001457 -0.002842 -0.000626 -0.000454 -0.000461 0.000001 16 H 0.000501 0.007078 0.000732 0.000305 -0.000080 -0.000000 17 H -0.005051 0.000109 -0.002003 -0.000488 0.001979 0.000007 18 H -0.000568 -0.031463 -0.010933 0.001044 0.001567 0.000008 19 H -0.000906 0.001393 0.007459 -0.006303 -0.001770 0.000031 20 H 0.396594 -0.028937 -0.001244 0.014028 -0.016078 -0.001308 21 H 0.374052 -0.010272 -0.014254 0.013272 -0.035489 -0.012413 7 8 9 10 11 12 1 C -0.081652 -0.008243 0.018655 -0.015241 0.001025 0.049542 2 Si 0.018570 0.014228 0.003607 -0.006435 -0.033859 0.290652 3 C -0.009837 -0.069981 -0.019388 0.400750 0.383990 0.017344 4 C -0.049480 0.453573 0.396664 -0.056166 -0.018677 -0.008263 5 C 0.463850 -0.054616 -0.042165 0.020051 0.013474 -0.025495 6 H -0.040307 -0.008741 -0.000697 -0.000147 -0.000185 -0.000069 7 H 0.587947 0.007963 -0.007820 0.000817 -0.000245 -0.000649 8 H 0.007963 0.604554 -0.040341 0.007616 -0.010865 -0.000155 9 H -0.007820 -0.040341 0.604904 -0.011588 -0.000660 -0.000045 10 H 0.000817 0.007616 -0.011588 0.563343 -0.030181 -0.001566 11 H -0.000245 -0.010865 -0.000660 -0.030181 0.575316 0.000675 12 F -0.000649 -0.000155 -0.000045 -0.001566 0.000675 9.253290 13 C 0.000833 -0.001120 -0.001450 -0.001230 0.001392 -0.023623 14 C -0.000690 -0.000114 0.000349 -0.001696 0.002805 -0.020175 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003300 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000505 18 H 0.000003 0.000057 -0.000001 0.000029 0.001399 -0.003712 19 H 0.000001 0.000171 0.000022 0.000037 0.000434 0.002367 20 H -0.008490 -0.000138 -0.000178 0.000021 0.000007 -0.002612 21 H 0.007508 0.001012 -0.000134 -0.000135 -0.000176 0.000626 13 14 15 16 17 18 1 C -0.029855 0.043156 -0.001457 0.000501 -0.005051 -0.000568 2 Si 0.268159 -0.112707 -0.002842 0.007078 0.000109 -0.031463 3 C -0.076993 -0.003802 -0.000626 0.000732 -0.002003 -0.010933 4 C 0.070806 0.004040 -0.000454 0.000305 -0.000488 0.001044 5 C -0.017536 -0.016707 -0.000461 -0.000080 0.001979 0.001567 6 H -0.000991 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000833 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001120 -0.000114 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001230 -0.001696 0.000006 0.000004 0.000001 0.000029 11 H 0.001392 0.002805 0.000005 -0.000015 0.000015 0.001399 12 F -0.023623 -0.020175 0.003300 -0.000234 -0.000505 -0.003712 13 C 5.537111 0.072941 -0.069393 -0.028769 -0.045718 0.413504 14 C 0.072941 5.339382 0.444985 0.396261 0.415587 -0.026734 15 H -0.069393 0.444985 0.548035 -0.031167 -0.031763 -0.005099 16 H -0.028769 0.396261 -0.031167 0.586944 -0.032746 -0.007434 17 H -0.045718 0.415587 -0.031763 -0.032746 0.577163 0.007488 18 H 0.413504 -0.026734 -0.005099 -0.007434 0.007488 0.572223 19 H 0.377889 -0.039692 0.007433 -0.007825 -0.005886 -0.035221 20 H -0.004154 0.001936 0.000072 0.000009 -0.000198 -0.000098 21 H 0.009759 -0.002899 0.000086 -0.000100 0.000593 -0.000045 19 20 21 1 C -0.000906 0.396594 0.374052 2 Si 0.001393 -0.028937 -0.010272 3 C 0.007459 -0.001244 -0.014254 4 C -0.006303 0.014028 0.013272 5 C -0.001770 -0.016078 -0.035489 6 H 0.000031 -0.001308 -0.012413 7 H 0.000001 -0.008490 0.007508 8 H 0.000171 -0.000138 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000021 -0.000135 11 H 0.000434 0.000007 -0.000176 12 F 0.002367 -0.002612 0.000626 13 C 0.377889 -0.004154 0.009759 14 C -0.039692 0.001936 -0.002899 15 H 0.007433 0.000072 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005886 -0.000198 0.000593 18 H -0.035221 -0.000098 -0.000045 19 H 0.579765 0.000100 -0.000064 20 H 0.000100 0.561401 -0.031886 21 H -0.000064 -0.031886 0.578137 Mulliken charges: 1 1 C -0.718327 2 Si 1.663481 3 C -0.680215 4 C -0.184092 5 C -0.131568 6 H 0.100159 7 H 0.111668 8 H 0.105127 9 H 0.100267 10 H 0.131708 11 H 0.114325 12 F -0.530695 13 C -0.451564 14 C -0.496073 15 H 0.139332 16 H 0.116539 17 H 0.121401 18 H 0.123986 19 H 0.120565 20 H 0.121153 21 H 0.122822 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474351 2 Si 1.663481 3 C -0.434182 4 C 0.021301 5 C 0.080259 12 F -0.530695 13 C -0.207012 14 C -0.118801 APT charges: 1 1 C -0.294488 2 Si 1.582114 3 C -0.291422 4 C 0.114969 5 C 0.120156 6 H -0.059536 7 H -0.039943 8 H -0.044875 9 H -0.054448 10 H -0.019812 11 H -0.002865 12 F -0.695597 13 C -0.276681 14 C 0.091139 15 H -0.007682 16 H -0.046763 17 H -0.015175 18 H -0.026072 19 H -0.013917 20 H -0.008636 21 H -0.010468 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313592 2 Si 1.582114 3 C -0.314099 4 C 0.015647 5 C 0.020677 12 F -0.695597 13 C -0.316670 14 C 0.021520 Electronic spatial extent (au): = 1312.8021 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3980 Y= 0.5066 Z= -1.7684 Tot= 1.8821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2813 YY= -57.8891 ZZ= -60.6575 XY= 0.3508 XZ= -1.9451 YZ= 1.3325 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3280 YY= 0.7203 ZZ= -2.0482 XY= 0.3508 XZ= -1.9451 YZ= 1.3325 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1319 YYY= -6.4125 ZZZ= 4.9855 XYY= 2.0380 XXY= -3.3218 XXZ= 4.4459 XZZ= -1.2576 YZZ= 2.0519 YYZ= 3.0930 XYZ= 2.3730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7461 YYYY= -363.2770 ZZZZ= -288.9876 XXXY= -7.2673 XXXZ= 3.9368 YYYX= -6.4302 YYYZ= -8.8851 ZZZX= 2.2985 ZZZY= -3.1282 XXYY= -256.1121 XXZZ= -242.0756 YYZZ= -107.1504 XXYZ= -4.9899 YYXZ= 1.6836 ZZXY= 1.3635 N-N= 4.849253532148D+02 E-N=-2.446200613294D+03 KE= 6.240387223373D+02 Exact polarizability: 108.045 0.788 88.517 -0.636 2.804 80.896 Approx polarizability: 132.792 -0.426 124.794 -0.214 0.453 122.087 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000797852 0.000150304 0.000167271 2 14 0.000459996 -0.000138373 0.000100580 3 6 -0.000632228 0.000207966 -0.000365458 4 6 0.000103804 -0.000358007 -0.000003580 5 6 0.000319040 0.000244745 0.000049361 6 1 -0.000244362 -0.000247639 -0.000131389 7 1 0.000042795 0.000011591 0.000007309 8 1 0.000021107 0.000005021 0.000012087 9 1 -0.000134596 0.000323117 0.000060902 10 1 0.000131092 0.000046480 0.000064077 11 1 0.000370701 -0.000037319 0.000127374 12 9 -0.000057618 0.000034212 -0.000070971 13 6 -0.000051076 0.000025345 -0.000061071 14 6 0.000010429 -0.000012701 0.000072388 15 1 0.000019151 0.000016642 0.000004286 16 1 -0.000011431 0.000002414 -0.000010497 17 1 -0.000006254 -0.000002767 -0.000011961 18 1 -0.000018777 -0.000003490 0.000016654 19 1 -0.000005450 -0.000006903 -0.000005629 20 1 0.000357668 -0.000140740 0.000000048 21 1 0.000123858 -0.000119898 -0.000021784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797852 RMS 0.000197406 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 28 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9397862390 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000005 -0.000037 -0.000061 Rot= 1.000000 -0.000011 -0.000001 0.000019 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034847962 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51650559D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.49D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.26D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.63D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.67D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.96D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64787 -10.17203 -10.17093 -10.16599 Alpha occ. eigenvalues -- -10.16081 -10.15284 -10.15257 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16478 -0.80775 -0.76044 Alpha occ. eigenvalues -- -0.71204 -0.65210 -0.62027 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47214 -0.46746 -0.44924 -0.44090 -0.43050 Alpha occ. eigenvalues -- -0.41331 -0.40905 -0.39087 -0.37099 -0.36574 Alpha occ. eigenvalues -- -0.35555 -0.35476 -0.34010 -0.33066 -0.28826 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00750 0.00508 0.01399 0.01890 0.03328 Alpha virt. eigenvalues -- 0.03656 0.04068 0.05097 0.05546 0.05891 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08218 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09914 0.10346 0.10758 0.11363 0.11572 Alpha virt. eigenvalues -- 0.11920 0.12465 0.12822 0.13476 0.14435 Alpha virt. eigenvalues -- 0.14676 0.15241 0.15691 0.16231 0.16390 Alpha virt. eigenvalues -- 0.17201 0.18171 0.20061 0.20542 0.20816 Alpha virt. eigenvalues -- 0.21163 0.22874 0.22937 0.24342 0.24945 Alpha virt. eigenvalues -- 0.25708 0.26250 0.26757 0.28071 0.29526 Alpha virt. eigenvalues -- 0.30324 0.30505 0.30936 0.32901 0.33461 Alpha virt. eigenvalues -- 0.33965 0.35512 0.36194 0.36947 0.37655 Alpha virt. eigenvalues -- 0.39794 0.41175 0.42056 0.42231 0.43503 Alpha virt. eigenvalues -- 0.44429 0.46195 0.46707 0.47209 0.48923 Alpha virt. eigenvalues -- 0.51214 0.51352 0.52134 0.54726 0.55192 Alpha virt. eigenvalues -- 0.55716 0.57293 0.58171 0.60217 0.60999 Alpha virt. eigenvalues -- 0.62155 0.62998 0.63661 0.63849 0.65086 Alpha virt. eigenvalues -- 0.66344 0.67088 0.67327 0.70565 0.70818 Alpha virt. eigenvalues -- 0.71899 0.72300 0.73417 0.74248 0.75116 Alpha virt. eigenvalues -- 0.75457 0.76406 0.77432 0.80306 0.80919 Alpha virt. eigenvalues -- 0.83228 0.85831 0.86564 0.88252 0.89255 Alpha virt. eigenvalues -- 0.92207 0.94073 0.95591 0.97463 0.98362 Alpha virt. eigenvalues -- 1.04032 1.05375 1.06649 1.08561 1.09051 Alpha virt. eigenvalues -- 1.13129 1.14701 1.15518 1.18230 1.18935 Alpha virt. eigenvalues -- 1.23310 1.23895 1.25472 1.27055 1.28439 Alpha virt. eigenvalues -- 1.29344 1.31077 1.33017 1.35483 1.36851 Alpha virt. eigenvalues -- 1.38131 1.38592 1.39955 1.43558 1.44065 Alpha virt. eigenvalues -- 1.46133 1.47657 1.48677 1.51019 1.52513 Alpha virt. eigenvalues -- 1.57102 1.65096 1.68285 1.69492 1.72938 Alpha virt. eigenvalues -- 1.73789 1.77943 1.80033 1.80554 1.82424 Alpha virt. eigenvalues -- 1.84279 1.86741 1.87289 1.88316 1.89923 Alpha virt. eigenvalues -- 1.91675 1.93509 1.98074 1.99870 2.02050 Alpha virt. eigenvalues -- 2.03017 2.07499 2.09230 2.12006 2.14034 Alpha virt. eigenvalues -- 2.16140 2.18175 2.19665 2.21510 2.22936 Alpha virt. eigenvalues -- 2.23733 2.25736 2.27154 2.28548 2.30703 Alpha virt. eigenvalues -- 2.32570 2.33650 2.35015 2.37584 2.38622 Alpha virt. eigenvalues -- 2.39610 2.42644 2.43648 2.46549 2.47304 Alpha virt. eigenvalues -- 2.51824 2.56413 2.57176 2.60940 2.64464 Alpha virt. eigenvalues -- 2.70419 2.73775 2.75559 2.76776 2.78102 Alpha virt. eigenvalues -- 2.80027 2.80955 2.81547 2.83438 2.84832 Alpha virt. eigenvalues -- 2.87091 2.90199 2.91174 2.98238 3.03611 Alpha virt. eigenvalues -- 3.12030 3.20637 3.21833 3.23706 3.26758 Alpha virt. eigenvalues -- 3.27634 3.28634 3.29449 3.33036 3.35903 Alpha virt. eigenvalues -- 3.40571 3.41900 3.43991 3.44749 3.47395 Alpha virt. eigenvalues -- 3.49606 3.51159 3.52563 3.54732 3.55371 Alpha virt. eigenvalues -- 3.55929 3.58778 3.60676 3.60867 3.63593 Alpha virt. eigenvalues -- 3.65389 3.65841 3.69903 3.72909 3.73959 Alpha virt. eigenvalues -- 3.80094 3.81741 3.85841 3.90972 3.93725 Alpha virt. eigenvalues -- 4.18901 4.19707 4.21152 4.23235 4.23792 Alpha virt. eigenvalues -- 4.27789 4.31111 4.39675 4.41629 4.42171 Alpha virt. eigenvalues -- 4.46411 5.97227 6.40389 6.43808 6.49429 Alpha virt. eigenvalues -- 9.10153 9.10296 9.23273 9.27065 9.46463 Alpha virt. eigenvalues -- 11.54703 11.66559 11.74044 23.85185 23.89535 Alpha virt. eigenvalues -- 23.96528 23.99472 24.01468 24.04334 66.89345 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761725 0.239505 0.014160 -0.053551 0.041597 -0.024224 2 Si 0.239505 11.529264 0.297027 -0.063379 -0.042697 0.001782 3 C 0.014160 0.297027 5.728545 0.093369 -0.066587 0.012190 4 C -0.053551 -0.063379 0.093369 5.302041 0.124891 -0.032910 5 C 0.041597 -0.042697 -0.066587 0.124891 5.382742 0.399140 6 H -0.024224 0.001782 0.012190 -0.032910 0.399140 0.608988 7 H -0.082010 0.018636 -0.009729 -0.049697 0.464131 -0.040261 8 H -0.008421 0.014333 -0.069830 0.453247 -0.054423 -0.008797 9 H 0.018636 0.003614 -0.018808 0.396414 -0.042201 -0.000700 10 H -0.015206 -0.006412 0.400767 -0.056261 0.020082 -0.000145 11 H 0.001135 -0.034004 0.383954 -0.018756 0.013502 -0.000187 12 F 0.049157 0.290564 0.017431 -0.008183 -0.025395 -0.000071 13 C -0.030468 0.268200 -0.077368 0.071155 -0.017327 -0.001001 14 C 0.043234 -0.113121 -0.003763 0.004186 -0.016788 -0.000151 15 H -0.001448 -0.002855 -0.000619 -0.000460 -0.000466 0.000001 16 H 0.000500 0.007069 0.000728 0.000306 -0.000078 -0.000000 17 H -0.005029 0.000120 -0.002003 -0.000485 0.001959 0.000007 18 H -0.000463 -0.031459 -0.010939 0.001038 0.001500 0.000008 19 H -0.000929 0.001396 0.007518 -0.006360 -0.001735 0.000031 20 H 0.396228 -0.029481 -0.001389 0.014150 -0.015082 -0.001335 21 H 0.373838 -0.010722 -0.014352 0.013474 -0.035290 -0.012398 7 8 9 10 11 12 1 C -0.082010 -0.008421 0.018636 -0.015206 0.001135 0.049157 2 Si 0.018636 0.014333 0.003614 -0.006412 -0.034004 0.290564 3 C -0.009729 -0.069830 -0.018808 0.400767 0.383954 0.017431 4 C -0.049697 0.453247 0.396414 -0.056261 -0.018756 -0.008183 5 C 0.464131 -0.054423 -0.042201 0.020082 0.013502 -0.025395 6 H -0.040261 -0.008797 -0.000700 -0.000145 -0.000187 -0.000071 7 H 0.587978 0.007969 -0.007812 0.000807 -0.000245 -0.000654 8 H 0.007969 0.604705 -0.040383 0.007611 -0.010859 -0.000155 9 H -0.007812 -0.040383 0.604570 -0.011518 -0.000658 -0.000044 10 H 0.000807 0.007611 -0.011518 0.563403 -0.030181 -0.001586 11 H -0.000245 -0.010859 -0.000658 -0.030181 0.575512 0.000675 12 F -0.000654 -0.000155 -0.000044 -0.001586 0.000675 9.253163 13 C 0.000848 -0.001114 -0.001449 -0.001246 0.001385 -0.023570 14 C -0.000696 -0.000129 0.000344 -0.001693 0.002821 -0.020216 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000030 0.001402 -0.003722 19 H 0.000000 0.000172 0.000022 0.000037 0.000431 0.002366 20 H -0.008414 -0.000139 -0.000177 0.000021 0.000007 -0.002578 21 H 0.007525 0.001025 -0.000136 -0.000136 -0.000179 0.000631 13 14 15 16 17 18 1 C -0.030468 0.043234 -0.001448 0.000500 -0.005029 -0.000463 2 Si 0.268200 -0.113121 -0.002855 0.007069 0.000120 -0.031459 3 C -0.077368 -0.003763 -0.000619 0.000728 -0.002003 -0.010939 4 C 0.071155 0.004186 -0.000460 0.000306 -0.000485 0.001038 5 C -0.017327 -0.016788 -0.000466 -0.000078 0.001959 0.001500 6 H -0.001001 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000848 -0.000696 0.000003 -0.000000 0.000006 0.000003 8 H -0.001114 -0.000129 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000344 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001246 -0.001693 0.000006 0.000004 0.000001 0.000030 11 H 0.001385 0.002821 0.000005 -0.000015 0.000015 0.001402 12 F -0.023570 -0.020216 0.003298 -0.000234 -0.000509 -0.003722 13 C 5.538043 0.072895 -0.069344 -0.028752 -0.045771 0.413378 14 C 0.072895 5.339523 0.444979 0.396248 0.415633 -0.026660 15 H -0.069344 0.444979 0.547964 -0.031149 -0.031770 -0.005096 16 H -0.028752 0.396248 -0.031149 0.586893 -0.032754 -0.007439 17 H -0.045771 0.415633 -0.031770 -0.032754 0.577173 0.007483 18 H 0.413378 -0.026660 -0.005096 -0.007439 0.007483 0.572158 19 H 0.377847 -0.039645 0.007424 -0.007824 -0.005883 -0.035203 20 H -0.004181 0.001998 0.000073 0.000009 -0.000208 -0.000102 21 H 0.009938 -0.002954 0.000087 -0.000100 0.000593 -0.000047 19 20 21 1 C -0.000929 0.396228 0.373838 2 Si 0.001396 -0.029481 -0.010722 3 C 0.007518 -0.001389 -0.014352 4 C -0.006360 0.014150 0.013474 5 C -0.001735 -0.015082 -0.035290 6 H 0.000031 -0.001335 -0.012398 7 H 0.000000 -0.008414 0.007525 8 H 0.000172 -0.000139 0.001025 9 H 0.000022 -0.000177 -0.000136 10 H 0.000037 0.000021 -0.000136 11 H 0.000431 0.000007 -0.000179 12 F 0.002366 -0.002578 0.000631 13 C 0.377847 -0.004181 0.009938 14 C -0.039645 0.001998 -0.002954 15 H 0.007424 0.000073 0.000087 16 H -0.007824 0.000009 -0.000100 17 H -0.005883 -0.000208 0.000593 18 H -0.035203 -0.000102 -0.000047 19 H 0.579636 0.000101 -0.000066 20 H 0.000101 0.560569 -0.031741 21 H -0.000066 -0.031741 0.577817 Mulliken charges: 1 1 C -0.717966 2 Si 1.662618 3 C -0.680302 4 C -0.184229 5 C -0.131477 6 H 0.100031 7 H 0.111611 8 H 0.105119 9 H 0.100288 10 H 0.131615 11 H 0.114238 12 F -0.530368 13 C -0.452098 14 C -0.496043 15 H 0.139363 16 H 0.116590 17 H 0.121410 18 H 0.124073 19 H 0.120664 20 H 0.121671 21 H 0.123190 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473104 2 Si 1.662618 3 C -0.434449 4 C 0.021178 5 C 0.080165 12 F -0.530368 13 C -0.207361 14 C -0.118680 APT charges: 1 1 C -0.293516 2 Si 1.581191 3 C -0.291845 4 C 0.115186 5 C 0.120528 6 H -0.059907 7 H -0.039818 8 H -0.045006 9 H -0.054179 10 H -0.019794 11 H -0.003085 12 F -0.695651 13 C -0.276777 14 C 0.091172 15 H -0.007646 16 H -0.046725 17 H -0.015195 18 H -0.026075 19 H -0.013828 20 H -0.008473 21 H -0.010556 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312546 2 Si 1.581191 3 C -0.314724 4 C 0.016001 5 C 0.020803 12 F -0.695651 13 C -0.316679 14 C 0.021606 Electronic spatial extent (au): = 1312.7524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3882 Y= 0.5017 Z= -1.7682 Tot= 1.8785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2631 YY= -57.9257 ZZ= -60.6528 XY= 0.3742 XZ= -1.9312 YZ= 1.3278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3508 YY= 0.6882 ZZ= -2.0389 XY= 0.3742 XZ= -1.9312 YZ= 1.3278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0567 YYY= -6.5106 ZZZ= 4.9995 XYY= 2.1296 XXY= -3.3360 XXZ= 4.4102 XZZ= -1.2402 YZZ= 2.0611 YYZ= 3.0906 XYZ= 2.3993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3212 YYYY= -363.5040 ZZZZ= -288.9965 XXXY= -7.2657 XXXZ= 4.0111 YYYX= -6.2362 YYYZ= -8.9157 ZZZX= 2.2403 ZZZY= -3.1279 XXYY= -256.2102 XXZZ= -242.0758 YYZZ= -107.1515 XXYZ= -5.0282 YYXZ= 1.7114 ZZXY= 1.3752 N-N= 4.849397862390D+02 E-N=-2.446228720225D+03 KE= 6.240394913304D+02 Exact polarizability: 108.063 0.768 88.512 -0.620 2.803 80.905 Approx polarizability: 132.823 -0.471 124.787 -0.184 0.453 122.113 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001068226 -0.000647594 -0.000309868 2 14 0.000051097 0.000127443 -0.000009153 3 6 -0.001167521 -0.000127874 -0.000659951 4 6 0.000821824 -0.000017959 0.000314286 5 6 -0.000805851 0.000348815 0.000168770 6 1 -0.000017487 0.000098333 0.000100672 7 1 -0.000059762 -0.000076377 -0.000013189 8 1 0.000006240 -0.000100905 -0.000013881 9 1 0.000027843 0.000102384 0.000123451 10 1 0.000192004 0.000058869 0.000110088 11 1 0.000443814 -0.000061110 0.000133645 12 9 0.000005965 0.000008944 0.000014319 13 6 -0.000038514 0.000023280 0.000010778 14 6 0.000027018 -0.000009921 -0.000005230 15 1 -0.000003811 0.000003117 0.000002478 16 1 0.000002755 0.000002489 -0.000000065 17 1 -0.000010678 -0.000004792 0.000001324 18 1 0.000009263 0.000006245 0.000002188 19 1 0.000004416 -0.000002891 -0.000002747 20 1 -0.000439781 0.000130357 -0.000019240 21 1 -0.000117059 0.000139149 0.000051326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167521 RMS 0.000299529 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 29 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9373461348 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000005 0.000037 0.000061 Rot= 1.000000 0.000011 0.000001 -0.000019 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034847973 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51681124D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.46D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.41D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.49D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.72D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 5.09D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64787 -10.17192 -10.17106 -10.16597 Alpha occ. eigenvalues -- -10.16081 -10.15277 -10.15264 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16477 -0.80773 -0.76043 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62026 -0.57007 -0.51460 Alpha occ. eigenvalues -- -0.47199 -0.46756 -0.44924 -0.44091 -0.43054 Alpha occ. eigenvalues -- -0.41329 -0.40903 -0.39087 -0.37102 -0.36557 Alpha occ. eigenvalues -- -0.35574 -0.35467 -0.34005 -0.33072 -0.28834 Alpha occ. eigenvalues -- -0.28365 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01394 0.01890 0.03323 Alpha virt. eigenvalues -- 0.03657 0.04076 0.05091 0.05549 0.05897 Alpha virt. eigenvalues -- 0.06267 0.07218 0.08212 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09909 0.10347 0.10764 0.11361 0.11567 Alpha virt. eigenvalues -- 0.11926 0.12472 0.12824 0.13469 0.14441 Alpha virt. eigenvalues -- 0.14668 0.15239 0.15680 0.16232 0.16399 Alpha virt. eigenvalues -- 0.17194 0.18165 0.20099 0.20552 0.20795 Alpha virt. eigenvalues -- 0.21157 0.22836 0.22946 0.24360 0.24917 Alpha virt. eigenvalues -- 0.25708 0.26274 0.26762 0.28092 0.29523 Alpha virt. eigenvalues -- 0.30318 0.30522 0.30921 0.32897 0.33445 Alpha virt. eigenvalues -- 0.33973 0.35541 0.36189 0.36937 0.37661 Alpha virt. eigenvalues -- 0.39799 0.41179 0.42066 0.42238 0.43499 Alpha virt. eigenvalues -- 0.44422 0.46181 0.46712 0.47222 0.48884 Alpha virt. eigenvalues -- 0.51191 0.51338 0.52130 0.54716 0.55186 Alpha virt. eigenvalues -- 0.55734 0.57298 0.58131 0.60263 0.60983 Alpha virt. eigenvalues -- 0.62151 0.62996 0.63704 0.63872 0.65060 Alpha virt. eigenvalues -- 0.66343 0.67064 0.67314 0.70532 0.70880 Alpha virt. eigenvalues -- 0.71901 0.72294 0.73411 0.74238 0.75119 Alpha virt. eigenvalues -- 0.75429 0.76408 0.77458 0.80220 0.80947 Alpha virt. eigenvalues -- 0.83214 0.85850 0.86613 0.88206 0.89291 Alpha virt. eigenvalues -- 0.92275 0.94069 0.95479 0.97468 0.98485 Alpha virt. eigenvalues -- 1.03986 1.05306 1.06685 1.08566 1.09031 Alpha virt. eigenvalues -- 1.13120 1.14736 1.15536 1.18225 1.18965 Alpha virt. eigenvalues -- 1.23326 1.23887 1.25421 1.27067 1.28444 Alpha virt. eigenvalues -- 1.29393 1.31076 1.32875 1.35469 1.36900 Alpha virt. eigenvalues -- 1.38148 1.38556 1.39960 1.43553 1.44101 Alpha virt. eigenvalues -- 1.46133 1.47711 1.48678 1.51051 1.52503 Alpha virt. eigenvalues -- 1.57147 1.65124 1.68299 1.69473 1.72988 Alpha virt. eigenvalues -- 1.73774 1.77961 1.80016 1.80521 1.82433 Alpha virt. eigenvalues -- 1.84302 1.86620 1.87284 1.88425 1.89829 Alpha virt. eigenvalues -- 1.91692 1.93613 1.97969 1.99897 2.02082 Alpha virt. eigenvalues -- 2.02799 2.07703 2.09187 2.11999 2.14132 Alpha virt. eigenvalues -- 2.16157 2.18030 2.19701 2.21584 2.22767 Alpha virt. eigenvalues -- 2.23656 2.25760 2.27148 2.28612 2.30683 Alpha virt. eigenvalues -- 2.32591 2.33639 2.35001 2.37577 2.38644 Alpha virt. eigenvalues -- 2.39595 2.42745 2.43753 2.46466 2.47295 Alpha virt. eigenvalues -- 2.51793 2.56402 2.57223 2.60858 2.64473 Alpha virt. eigenvalues -- 2.70408 2.73814 2.75531 2.76776 2.78112 Alpha virt. eigenvalues -- 2.79998 2.80937 2.81537 2.83522 2.84834 Alpha virt. eigenvalues -- 2.87133 2.90042 2.91248 2.98212 3.03592 Alpha virt. eigenvalues -- 3.12031 3.20646 3.21784 3.23708 3.26795 Alpha virt. eigenvalues -- 3.27636 3.28707 3.29469 3.32793 3.36041 Alpha virt. eigenvalues -- 3.40613 3.41866 3.44048 3.44711 3.47421 Alpha virt. eigenvalues -- 3.49522 3.51003 3.52638 3.54706 3.55590 Alpha virt. eigenvalues -- 3.55910 3.58775 3.60684 3.60840 3.63615 Alpha virt. eigenvalues -- 3.65306 3.65891 3.69936 3.72985 3.73953 Alpha virt. eigenvalues -- 3.80077 3.81724 3.85893 3.90882 3.93768 Alpha virt. eigenvalues -- 4.18902 4.19717 4.21135 4.23241 4.23800 Alpha virt. eigenvalues -- 4.27814 4.31075 4.39645 4.41624 4.42259 Alpha virt. eigenvalues -- 4.46337 5.97229 6.40392 6.43805 6.49441 Alpha virt. eigenvalues -- 9.10150 9.10296 9.23268 9.27073 9.46469 Alpha virt. eigenvalues -- 11.54722 11.66560 11.74036 23.85180 23.89531 Alpha virt. eigenvalues -- 23.96524 23.99483 24.01477 24.04314 66.89344 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760540 0.237975 0.014147 -0.053874 0.042896 -0.024173 2 Si 0.237975 11.529320 0.298402 -0.063164 -0.042956 0.001695 3 C 0.014147 0.298402 5.730707 0.092229 -0.067375 0.012126 4 C -0.053874 -0.063164 0.092229 5.300177 0.125790 -0.032322 5 C 0.042896 -0.042956 -0.067375 0.125790 5.383602 0.399159 6 H -0.024173 0.001695 0.012126 -0.032322 0.399159 0.608291 7 H -0.081491 0.018607 -0.009905 -0.049375 0.463604 -0.040356 8 H -0.008052 0.014285 -0.070216 0.453548 -0.054670 -0.008741 9 H 0.018914 0.003722 -0.018957 0.396412 -0.043043 -0.000698 10 H -0.015280 -0.006770 0.400852 -0.056306 0.020335 -0.000149 11 H 0.000777 -0.034425 0.383427 -0.017745 0.013700 -0.000185 12 F 0.049326 0.290373 0.017174 -0.008192 -0.025344 -0.000069 13 C -0.029641 0.267773 -0.077437 0.070893 -0.016927 -0.000994 14 C 0.042827 -0.112369 -0.003698 0.004063 -0.016761 -0.000152 15 H -0.001444 -0.002848 -0.000623 -0.000456 -0.000470 0.000001 16 H 0.000498 0.007060 0.000729 0.000307 -0.000075 -0.000000 17 H -0.005014 0.000107 -0.002000 -0.000493 0.001965 0.000007 18 H -0.000531 -0.031400 -0.010903 0.001029 0.001556 0.000008 19 H -0.000868 0.001283 0.007476 -0.006306 -0.001803 0.000031 20 H 0.396677 -0.029114 -0.001176 0.014153 -0.016244 -0.001302 21 H 0.374161 -0.010276 -0.014234 0.013279 -0.035606 -0.012338 7 8 9 10 11 12 1 C -0.081491 -0.008052 0.018914 -0.015280 0.000777 0.049326 2 Si 0.018607 0.014285 0.003722 -0.006770 -0.034425 0.290373 3 C -0.009905 -0.070216 -0.018957 0.400852 0.383427 0.017174 4 C -0.049375 0.453548 0.396412 -0.056306 -0.017745 -0.008192 5 C 0.463604 -0.054670 -0.043043 0.020335 0.013700 -0.025344 6 H -0.040356 -0.008741 -0.000698 -0.000149 -0.000185 -0.000069 7 H 0.588047 0.007964 -0.007855 0.000821 -0.000246 -0.000649 8 H 0.007964 0.604533 -0.040279 0.007617 -0.010753 -0.000154 9 H -0.007855 -0.040279 0.605329 -0.011562 -0.000680 -0.000047 10 H 0.000821 0.007617 -0.011562 0.562681 -0.029998 -0.001507 11 H -0.000246 -0.010753 -0.000680 -0.029998 0.574733 0.000664 12 F -0.000649 -0.000154 -0.000047 -0.001507 0.000664 9.253235 13 C 0.000831 -0.001142 -0.001458 -0.001273 0.001549 -0.023432 14 C -0.000689 -0.000115 0.000352 -0.001736 0.002826 -0.020159 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000028 0.001415 -0.003723 19 H 0.000001 0.000170 0.000022 0.000038 0.000434 0.002367 20 H -0.008487 -0.000140 -0.000180 0.000019 0.000007 -0.002622 21 H 0.007500 0.000999 -0.000132 -0.000136 -0.000174 0.000629 13 14 15 16 17 18 1 C -0.029641 0.042827 -0.001444 0.000498 -0.005014 -0.000531 2 Si 0.267773 -0.112369 -0.002848 0.007060 0.000107 -0.031400 3 C -0.077437 -0.003698 -0.000623 0.000729 -0.002000 -0.010903 4 C 0.070893 0.004063 -0.000456 0.000307 -0.000493 0.001029 5 C -0.016927 -0.016761 -0.000470 -0.000075 0.001965 0.001556 6 H -0.000994 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000831 -0.000689 0.000003 -0.000000 0.000006 0.000003 8 H -0.001142 -0.000115 0.000003 -0.000001 0.000010 0.000057 9 H -0.001458 0.000352 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001273 -0.001736 0.000006 0.000004 0.000001 0.000028 11 H 0.001549 0.002826 0.000005 -0.000015 0.000015 0.001415 12 F -0.023432 -0.020159 0.003297 -0.000234 -0.000507 -0.003723 13 C 5.537772 0.072691 -0.069308 -0.028793 -0.045810 0.413435 14 C 0.072691 5.339316 0.444942 0.396310 0.415645 -0.026876 15 H -0.069308 0.444942 0.547982 -0.031161 -0.031752 -0.005093 16 H -0.028793 0.396310 -0.031161 0.586911 -0.032749 -0.007437 17 H -0.045810 0.415645 -0.031752 -0.032749 0.577107 0.007493 18 H 0.413435 -0.026876 -0.005093 -0.007437 0.007493 0.572339 19 H 0.377953 -0.039621 0.007423 -0.007825 -0.005884 -0.035223 20 H -0.004166 0.001945 0.000072 0.000009 -0.000198 -0.000099 21 H 0.009706 -0.002877 0.000086 -0.000100 0.000594 -0.000045 19 20 21 1 C -0.000868 0.396677 0.374161 2 Si 0.001283 -0.029114 -0.010276 3 C 0.007476 -0.001176 -0.014234 4 C -0.006306 0.014153 0.013279 5 C -0.001803 -0.016244 -0.035606 6 H 0.000031 -0.001302 -0.012338 7 H 0.000001 -0.008487 0.007500 8 H 0.000170 -0.000140 0.000999 9 H 0.000022 -0.000180 -0.000132 10 H 0.000038 0.000019 -0.000136 11 H 0.000434 0.000007 -0.000174 12 F 0.002367 -0.002622 0.000629 13 C 0.377953 -0.004166 0.009706 14 C -0.039621 0.001945 -0.002877 15 H 0.007423 0.000072 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005884 -0.000198 0.000594 18 H -0.035223 -0.000099 -0.000045 19 H 0.579616 0.000100 -0.000067 20 H 0.000100 0.561549 -0.031890 21 H -0.000067 -0.031890 0.578147 Mulliken charges: 1 1 C -0.718370 2 Si 1.662720 3 C -0.680747 4 C -0.183647 5 C -0.131334 6 H 0.100158 7 H 0.111667 8 H 0.105077 9 H 0.100139 10 H 0.132314 11 H 0.114669 12 F -0.530426 13 C -0.452222 14 C -0.495865 15 H 0.139334 16 H 0.116564 17 H 0.121457 18 H 0.123969 19 H 0.120684 20 H 0.121087 21 H 0.122774 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474510 2 Si 1.662720 3 C -0.433765 4 C 0.021568 5 C 0.080491 12 F -0.530426 13 C -0.207569 14 C -0.118510 APT charges: 1 1 C -0.294842 2 Si 1.581128 3 C -0.290543 4 C 0.115347 5 C 0.120402 6 H -0.059317 7 H -0.040033 8 H -0.044697 9 H -0.054786 10 H -0.019755 11 H -0.002739 12 F -0.695648 13 C -0.276850 14 C 0.091104 15 H -0.007628 16 H -0.046779 17 H -0.015145 18 H -0.026060 19 H -0.013846 20 H -0.008844 21 H -0.010467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.314153 2 Si 1.581128 3 C -0.313038 4 C 0.015864 5 C 0.021051 12 F -0.695648 13 C -0.316755 14 C 0.021551 Electronic spatial extent (au): = 1312.7541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3873 Y= 0.5069 Z= -1.7656 Tot= 1.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2848 YY= -57.8999 ZZ= -60.6602 XY= 0.3156 XZ= -1.9603 YZ= 1.3211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3301 YY= 0.7151 ZZ= -2.0452 XY= 0.3156 XZ= -1.9603 YZ= 1.3211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1213 YYY= -6.4242 ZZZ= 4.9862 XYY= 2.1113 XXY= -3.2049 XXZ= 4.4743 XZZ= -1.2288 YZZ= 2.0544 YYZ= 3.1004 XYZ= 2.4113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5329 YYYY= -363.2788 ZZZZ= -288.9584 XXXY= -7.5296 XXXZ= 3.9205 YYYX= -6.5138 YYYZ= -8.9195 ZZZX= 2.2984 ZZZY= -3.1616 XXYY= -256.2713 XXZZ= -242.1184 YYZZ= -107.1610 XXYZ= -5.0859 YYXZ= 1.6293 ZZXY= 1.3410 N-N= 4.849373461348D+02 E-N=-2.446224021455D+03 KE= 6.240393170063D+02 Exact polarizability: 108.090 0.790 88.509 -0.646 2.809 80.896 Approx polarizability: 132.875 -0.421 124.769 -0.234 0.470 122.092 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001061856 0.000660943 0.000317836 2 14 -0.000048438 -0.000128250 0.000009409 3 6 0.001169220 0.000110177 0.000651494 4 6 -0.000824250 0.000020577 -0.000315794 5 6 0.000800302 -0.000350500 -0.000167874 6 1 0.000017396 -0.000099827 -0.000099798 7 1 0.000059496 0.000074869 0.000012108 8 1 -0.000006180 0.000101103 0.000013492 9 1 -0.000027305 -0.000103532 -0.000124729 10 1 -0.000189559 -0.000056608 -0.000114229 11 1 -0.000444615 0.000070269 -0.000125035 12 9 -0.000006065 -0.000009859 -0.000014823 13 6 0.000037904 -0.000022495 -0.000010296 14 6 -0.000027055 0.000011575 0.000006540 15 1 0.000003503 -0.000002454 -0.000001761 16 1 -0.000002366 -0.000000538 0.000000616 17 1 0.000010212 0.000005562 -0.000000014 18 1 -0.000008694 -0.000004751 -0.000002646 19 1 -0.000003975 0.000004383 0.000002607 20 1 0.000436589 -0.000138997 0.000010864 21 1 0.000115736 -0.000141646 -0.000047966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169220 RMS 0.000299360 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 29 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9560640618 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.17D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000046 0.000014 -0.000004 Rot= 1.000000 -0.000007 0.000002 -0.000001 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034847270 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51125755D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.14D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.91D-07 4.51D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.46D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-13 5.00D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.32D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10936 -24.64788 -10.17192 -10.17095 -10.16599 Alpha occ. eigenvalues -- -10.16082 -10.15282 -10.15262 -5.27937 -3.64016 Alpha occ. eigenvalues -- -3.63668 -3.63595 -1.16477 -0.80787 -0.76045 Alpha occ. eigenvalues -- -0.71209 -0.65214 -0.62028 -0.56997 -0.51466 Alpha occ. eigenvalues -- -0.47219 -0.46766 -0.44926 -0.44090 -0.43039 Alpha occ. eigenvalues -- -0.41323 -0.40906 -0.39089 -0.37081 -0.36567 Alpha occ. eigenvalues -- -0.35572 -0.35476 -0.34043 -0.33014 -0.28841 Alpha occ. eigenvalues -- -0.28400 Alpha virt. eigenvalues -- -0.00748 0.00508 0.01397 0.01894 0.03321 Alpha virt. eigenvalues -- 0.03660 0.04068 0.05092 0.05549 0.05894 Alpha virt. eigenvalues -- 0.06264 0.07216 0.08214 0.08569 0.08832 Alpha virt. eigenvalues -- 0.09909 0.10348 0.10760 0.11363 0.11573 Alpha virt. eigenvalues -- 0.11920 0.12471 0.12829 0.13473 0.14440 Alpha virt. eigenvalues -- 0.14679 0.15243 0.15689 0.16232 0.16389 Alpha virt. eigenvalues -- 0.17197 0.18170 0.20071 0.20548 0.20801 Alpha virt. eigenvalues -- 0.21157 0.22836 0.22944 0.24350 0.24943 Alpha virt. eigenvalues -- 0.25712 0.26250 0.26759 0.28084 0.29515 Alpha virt. eigenvalues -- 0.30311 0.30527 0.30917 0.32896 0.33477 Alpha virt. eigenvalues -- 0.33981 0.35538 0.36194 0.36934 0.37656 Alpha virt. eigenvalues -- 0.39793 0.41181 0.42074 0.42222 0.43529 Alpha virt. eigenvalues -- 0.44445 0.46184 0.46711 0.47210 0.48896 Alpha virt. eigenvalues -- 0.51180 0.51351 0.52131 0.54725 0.55189 Alpha virt. eigenvalues -- 0.55736 0.57298 0.58172 0.60251 0.60985 Alpha virt. eigenvalues -- 0.62142 0.63002 0.63699 0.63861 0.65059 Alpha virt. eigenvalues -- 0.66342 0.67083 0.67330 0.70538 0.70837 Alpha virt. eigenvalues -- 0.71893 0.72290 0.73395 0.74231 0.75119 Alpha virt. eigenvalues -- 0.75440 0.76409 0.77437 0.80249 0.80930 Alpha virt. eigenvalues -- 0.83220 0.85840 0.86551 0.88207 0.89294 Alpha virt. eigenvalues -- 0.92212 0.94082 0.95554 0.97483 0.98465 Alpha virt. eigenvalues -- 1.04019 1.05341 1.06690 1.08558 1.09022 Alpha virt. eigenvalues -- 1.13142 1.14704 1.15515 1.18230 1.18975 Alpha virt. eigenvalues -- 1.23325 1.23913 1.25447 1.27063 1.28426 Alpha virt. eigenvalues -- 1.29366 1.31072 1.32952 1.35472 1.36861 Alpha virt. eigenvalues -- 1.38125 1.38546 1.39973 1.43549 1.44030 Alpha virt. eigenvalues -- 1.46123 1.47663 1.48648 1.51022 1.52499 Alpha virt. eigenvalues -- 1.57115 1.65120 1.68333 1.69481 1.72983 Alpha virt. eigenvalues -- 1.73823 1.77938 1.80107 1.80534 1.82521 Alpha virt. eigenvalues -- 1.84305 1.86675 1.87254 1.88401 1.89836 Alpha virt. eigenvalues -- 1.91737 1.93567 1.98028 1.99899 2.02105 Alpha virt. eigenvalues -- 2.02937 2.07596 2.09220 2.12003 2.14045 Alpha virt. eigenvalues -- 2.16159 2.18049 2.19706 2.21544 2.22806 Alpha virt. eigenvalues -- 2.23681 2.25728 2.27119 2.28582 2.30688 Alpha virt. eigenvalues -- 2.32565 2.33646 2.35052 2.37575 2.38624 Alpha virt. eigenvalues -- 2.39580 2.42676 2.43690 2.46485 2.47339 Alpha virt. eigenvalues -- 2.51790 2.56451 2.57306 2.60983 2.64481 Alpha virt. eigenvalues -- 2.70421 2.73799 2.75514 2.76808 2.78099 Alpha virt. eigenvalues -- 2.80004 2.80897 2.81553 2.83402 2.84832 Alpha virt. eigenvalues -- 2.87116 2.90135 2.91194 2.98241 3.03692 Alpha virt. eigenvalues -- 3.12058 3.20852 3.21932 3.23714 3.26778 Alpha virt. eigenvalues -- 3.27711 3.28714 3.29539 3.32862 3.35903 Alpha virt. eigenvalues -- 3.40594 3.41867 3.44015 3.44702 3.47399 Alpha virt. eigenvalues -- 3.49524 3.51078 3.52607 3.54747 3.55538 Alpha virt. eigenvalues -- 3.55964 3.58764 3.60701 3.60870 3.63645 Alpha virt. eigenvalues -- 3.65364 3.65829 3.69912 3.72972 3.73953 Alpha virt. eigenvalues -- 3.80115 3.81677 3.85864 3.90920 3.93719 Alpha virt. eigenvalues -- 4.18879 4.19724 4.21183 4.23248 4.23801 Alpha virt. eigenvalues -- 4.27844 4.31095 4.39690 4.41640 4.42180 Alpha virt. eigenvalues -- 4.46547 5.97229 6.40396 6.43809 6.49430 Alpha virt. eigenvalues -- 9.10153 9.10297 9.23271 9.27078 9.46458 Alpha virt. eigenvalues -- 11.54736 11.66553 11.74073 23.85216 23.89531 Alpha virt. eigenvalues -- 23.96510 23.99485 24.01477 24.04384 66.89345 Alpha virt. eigenvalues -- 141.47465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759964 0.238896 0.013246 -0.051301 0.041741 -0.023977 2 Si 0.238896 11.528821 0.297470 -0.063105 -0.042975 0.001702 3 C 0.013246 0.297470 5.727508 0.092691 -0.064248 0.012134 4 C -0.051301 -0.063105 0.092691 5.302824 0.121514 -0.032520 5 C 0.041741 -0.042975 -0.064248 0.121514 5.385759 0.399208 6 H -0.023977 0.001702 0.012134 -0.032520 0.399208 0.608256 7 H -0.082322 0.018810 -0.010025 -0.049808 0.464215 -0.040306 8 H -0.008386 0.014492 -0.070715 0.453883 -0.054945 -0.008779 9 H 0.018593 0.003653 -0.018828 0.396570 -0.042364 -0.000686 10 H -0.015433 -0.006264 0.400951 -0.056701 0.020227 -0.000150 11 H 0.000982 -0.034285 0.383862 -0.018146 0.013520 -0.000184 12 F 0.049173 0.290504 0.017518 -0.008191 -0.025320 -0.000069 13 C -0.030169 0.268494 -0.077112 0.070833 -0.017163 -0.001008 14 C 0.043347 -0.113272 -0.004112 0.004639 -0.017164 -0.000149 15 H -0.001477 -0.002795 -0.000612 -0.000464 -0.000458 0.000001 16 H 0.000493 0.007076 0.000724 0.000306 -0.000074 -0.000000 17 H -0.004953 0.000073 -0.001991 -0.000492 0.001940 0.000007 18 H -0.000460 -0.031442 -0.010897 0.001044 0.001517 0.000008 19 H -0.000966 0.001428 0.007613 -0.006419 -0.001736 0.000031 20 H 0.396584 -0.029330 -0.001222 0.014014 -0.015542 -0.001317 21 H 0.374495 -0.010318 -0.014551 0.013585 -0.036099 -0.012387 7 8 9 10 11 12 1 C -0.082322 -0.008386 0.018593 -0.015433 0.000982 0.049173 2 Si 0.018810 0.014492 0.003653 -0.006264 -0.034285 0.290504 3 C -0.010025 -0.070715 -0.018828 0.400951 0.383862 0.017518 4 C -0.049808 0.453883 0.396570 -0.056701 -0.018146 -0.008191 5 C 0.464215 -0.054945 -0.042364 0.020227 0.013520 -0.025320 6 H -0.040306 -0.008779 -0.000686 -0.000150 -0.000184 -0.000069 7 H 0.588452 0.008049 -0.007850 0.000839 -0.000247 -0.000658 8 H 0.008049 0.605129 -0.040324 0.007684 -0.010794 -0.000157 9 H -0.007850 -0.040324 0.604598 -0.011555 -0.000665 -0.000045 10 H 0.000839 0.007684 -0.011555 0.563384 -0.030141 -0.001607 11 H -0.000247 -0.010794 -0.000665 -0.030141 0.574985 0.000665 12 F -0.000658 -0.000157 -0.000045 -0.001607 0.000665 9.253060 13 C 0.000844 -0.001134 -0.001436 -0.001259 0.001486 -0.023513 14 C -0.000694 -0.000126 0.000344 -0.001696 0.002823 -0.020276 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000028 0.001410 -0.003722 19 H 0.000001 0.000175 0.000021 0.000037 0.000428 0.002366 20 H -0.008445 -0.000139 -0.000177 0.000021 0.000007 -0.002601 21 H 0.007571 0.001031 -0.000137 -0.000133 -0.000175 0.000627 13 14 15 16 17 18 1 C -0.030169 0.043347 -0.001477 0.000493 -0.004953 -0.000460 2 Si 0.268494 -0.113272 -0.002795 0.007076 0.000073 -0.031442 3 C -0.077112 -0.004112 -0.000612 0.000724 -0.001991 -0.010897 4 C 0.070833 0.004639 -0.000464 0.000306 -0.000492 0.001044 5 C -0.017163 -0.017164 -0.000458 -0.000074 0.001940 0.001517 6 H -0.001008 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000844 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001134 -0.000126 0.000003 -0.000001 0.000010 0.000057 9 H -0.001436 0.000344 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001259 -0.001696 0.000006 0.000004 0.000001 0.000028 11 H 0.001486 0.002823 0.000005 -0.000015 0.000015 0.001410 12 F -0.023513 -0.020276 0.003297 -0.000233 -0.000509 -0.003722 13 C 5.537415 0.072617 -0.069283 -0.028790 -0.045890 0.413310 14 C 0.072617 5.340462 0.444855 0.396316 0.415720 -0.026747 15 H -0.069283 0.444855 0.547992 -0.031150 -0.031756 -0.005099 16 H -0.028790 0.396316 -0.031150 0.586868 -0.032748 -0.007444 17 H -0.045890 0.415720 -0.031756 -0.032748 0.577092 0.007492 18 H 0.413310 -0.026747 -0.005099 -0.007444 0.007492 0.572300 19 H 0.377874 -0.039686 0.007426 -0.007821 -0.005880 -0.035218 20 H -0.004180 0.001976 0.000073 0.000009 -0.000206 -0.000101 21 H 0.009745 -0.002855 0.000086 -0.000099 0.000582 -0.000045 19 20 21 1 C -0.000966 0.396584 0.374495 2 Si 0.001428 -0.029330 -0.010318 3 C 0.007613 -0.001222 -0.014551 4 C -0.006419 0.014014 0.013585 5 C -0.001736 -0.015542 -0.036099 6 H 0.000031 -0.001317 -0.012387 7 H 0.000001 -0.008445 0.007571 8 H 0.000175 -0.000139 0.001031 9 H 0.000021 -0.000177 -0.000137 10 H 0.000037 0.000021 -0.000133 11 H 0.000428 0.000007 -0.000175 12 F 0.002366 -0.002601 0.000627 13 C 0.377874 -0.004180 0.009745 14 C -0.039686 0.001976 -0.002855 15 H 0.007426 0.000073 0.000086 16 H -0.007821 0.000009 -0.000099 17 H -0.005880 -0.000206 0.000582 18 H -0.035218 -0.000101 -0.000045 19 H 0.579632 0.000101 -0.000060 20 H 0.000101 0.560927 -0.031883 21 H -0.000060 -0.031883 0.578047 Mulliken charges: 1 1 C -0.718070 2 Si 1.662369 3 C -0.679404 4 C -0.184756 5 C -0.131553 6 H 0.100183 7 H 0.111563 8 H 0.104989 9 H 0.100289 10 H 0.131757 11 H 0.114464 12 F -0.530308 13 C -0.451679 14 C -0.496321 15 H 0.139347 16 H 0.116581 17 H 0.121487 18 H 0.124007 19 H 0.120655 20 H 0.121431 21 H 0.122972 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473667 2 Si 1.662369 3 C -0.433184 4 C 0.020521 5 C 0.080193 12 F -0.530308 13 C -0.207017 14 C -0.118907 APT charges: 1 1 C -0.294326 2 Si 1.581678 3 C -0.291360 4 C 0.115331 5 C 0.120410 6 H -0.059327 7 H -0.040408 8 H -0.045339 9 H -0.054221 10 H -0.019883 11 H -0.002811 12 F -0.695605 13 C -0.276799 14 C 0.091171 15 H -0.007644 16 H -0.046690 17 H -0.015162 18 H -0.026096 19 H -0.013804 20 H -0.008547 21 H -0.010566 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313439 2 Si 1.581678 3 C -0.314054 4 C 0.015771 5 C 0.020674 12 F -0.695605 13 C -0.316700 14 C 0.021675 Electronic spatial extent (au): = 1312.7227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3879 Y= 0.5051 Z= -1.7674 Tot= 1.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2633 YY= -57.9003 ZZ= -60.6743 XY= 0.3446 XZ= -1.9421 YZ= 1.3311 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3494 YY= 0.7123 ZZ= -2.0617 XY= 0.3446 XZ= -1.9421 YZ= 1.3311 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0550 YYY= -6.4418 ZZZ= 5.0106 XYY= 2.0858 XXY= -3.2837 XXZ= 4.4261 XZZ= -1.1845 YZZ= 2.0535 YYZ= 3.0809 XYZ= 2.4148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2011 YYYY= -363.2901 ZZZZ= -288.9908 XXXY= -7.3496 XXXZ= 4.0078 YYYX= -6.4262 YYYZ= -8.8603 ZZZX= 2.2278 ZZZY= -3.1549 XXYY= -256.1524 XXZZ= -242.1852 YYZZ= -107.1490 XXYZ= -5.0697 YYXZ= 1.6971 ZZXY= 1.3787 N-N= 4.849560640618D+02 E-N=-2.446261101903D+03 KE= 6.240408805644D+02 Exact polarizability: 108.057 0.780 88.501 -0.635 2.801 80.892 Approx polarizability: 132.825 -0.443 124.767 -0.215 0.452 122.086 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279333 0.000302208 -0.000555398 2 14 0.000048698 -0.000055033 0.000052983 3 6 -0.000484782 -0.000127473 0.000503756 4 6 0.000456719 0.000425859 -0.001288499 5 6 -0.000117340 -0.000474449 0.001276100 6 1 0.000078901 -0.000068837 -0.000159308 7 1 -0.000117602 0.000189973 0.000137052 8 1 -0.000170071 -0.000082675 -0.000175168 9 1 0.000066582 -0.000006029 0.000165885 10 1 0.000434660 -0.000154534 0.000122068 11 1 -0.000167763 0.000146009 -0.000112969 12 9 -0.000004600 0.000048325 -0.000035799 13 6 0.000043221 -0.000033658 -0.000021459 14 6 -0.000048982 0.000030184 0.000030780 15 1 0.000010588 0.000002771 -0.000001813 16 1 -0.000009960 -0.000009531 -0.000004588 17 1 0.000018647 0.000010035 0.000002096 18 1 -0.000021668 -0.000010609 -0.000008332 19 1 -0.000007546 -0.000004815 0.000000200 20 1 -0.000186574 -0.000051735 0.000047729 21 1 0.000458205 -0.000075985 0.000024683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288499 RMS 0.000300025 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 30 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9210178979 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000046 -0.000014 0.000004 Rot= 1.000000 0.000007 -0.000002 0.000001 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034847271 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52177120D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.83D-07 4.62D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.39D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.85D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10924 -24.64787 -10.17202 -10.17104 -10.16597 Alpha occ. eigenvalues -- -10.16080 -10.15278 -10.15259 -5.27925 -3.64004 Alpha occ. eigenvalues -- -3.63656 -3.63583 -1.16478 -0.80761 -0.76042 Alpha occ. eigenvalues -- -0.71198 -0.65206 -0.62025 -0.57016 -0.51454 Alpha occ. eigenvalues -- -0.47194 -0.46737 -0.44922 -0.44090 -0.43065 Alpha occ. eigenvalues -- -0.41337 -0.40902 -0.39084 -0.37121 -0.36562 Alpha occ. eigenvalues -- -0.35556 -0.35467 -0.33974 -0.33123 -0.28814 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01397 0.01886 0.03330 Alpha virt. eigenvalues -- 0.03654 0.04077 0.05096 0.05546 0.05895 Alpha virt. eigenvalues -- 0.06268 0.07219 0.08215 0.08559 0.08834 Alpha virt. eigenvalues -- 0.09914 0.10345 0.10762 0.11362 0.11566 Alpha virt. eigenvalues -- 0.11927 0.12466 0.12817 0.13472 0.14435 Alpha virt. eigenvalues -- 0.14665 0.15236 0.15683 0.16231 0.16399 Alpha virt. eigenvalues -- 0.17198 0.18165 0.20088 0.20547 0.20809 Alpha virt. eigenvalues -- 0.21164 0.22874 0.22939 0.24351 0.24919 Alpha virt. eigenvalues -- 0.25704 0.26274 0.26760 0.28078 0.29533 Alpha virt. eigenvalues -- 0.30327 0.30503 0.30940 0.32902 0.33428 Alpha virt. eigenvalues -- 0.33958 0.35515 0.36188 0.36950 0.37661 Alpha virt. eigenvalues -- 0.39800 0.41173 0.42048 0.42247 0.43473 Alpha virt. eigenvalues -- 0.44406 0.46192 0.46709 0.47221 0.48910 Alpha virt. eigenvalues -- 0.51225 0.51340 0.52133 0.54717 0.55189 Alpha virt. eigenvalues -- 0.55715 0.57293 0.58131 0.60228 0.60997 Alpha virt. eigenvalues -- 0.62163 0.62992 0.63664 0.63863 0.65087 Alpha virt. eigenvalues -- 0.66345 0.67070 0.67311 0.70562 0.70857 Alpha virt. eigenvalues -- 0.71907 0.72304 0.73434 0.74254 0.75115 Alpha virt. eigenvalues -- 0.75446 0.76405 0.77453 0.80277 0.80935 Alpha virt. eigenvalues -- 0.83223 0.85845 0.86622 0.88252 0.89251 Alpha virt. eigenvalues -- 0.92271 0.94061 0.95514 0.97446 0.98383 Alpha virt. eigenvalues -- 1.04000 1.05339 1.06646 1.08570 1.09059 Alpha virt. eigenvalues -- 1.13106 1.14734 1.15537 1.18225 1.18924 Alpha virt. eigenvalues -- 1.23312 1.23870 1.25447 1.27059 1.28456 Alpha virt. eigenvalues -- 1.29369 1.31080 1.32942 1.35479 1.36891 Alpha virt. eigenvalues -- 1.38150 1.38602 1.39941 1.43564 1.44135 Alpha virt. eigenvalues -- 1.46143 1.47704 1.48708 1.51048 1.52518 Alpha virt. eigenvalues -- 1.57134 1.65100 1.68248 1.69489 1.72942 Alpha virt. eigenvalues -- 1.73743 1.77966 1.79939 1.80543 1.82337 Alpha virt. eigenvalues -- 1.84277 1.86704 1.87305 1.88342 1.89918 Alpha virt. eigenvalues -- 1.91626 1.93558 1.98020 1.99869 2.02026 Alpha virt. eigenvalues -- 2.02883 2.07611 2.09196 2.12002 2.14120 Alpha virt. eigenvalues -- 2.16138 2.18158 2.19659 2.21552 2.22897 Alpha virt. eigenvalues -- 2.23704 2.25778 2.27174 2.28575 2.30696 Alpha virt. eigenvalues -- 2.32595 2.33642 2.34964 2.37585 2.38641 Alpha virt. eigenvalues -- 2.39624 2.42710 2.43711 2.46530 2.47260 Alpha virt. eigenvalues -- 2.51829 2.56375 2.57081 2.60814 2.64456 Alpha virt. eigenvalues -- 2.70406 2.73790 2.75576 2.76742 2.78118 Alpha virt. eigenvalues -- 2.80020 2.80998 2.81532 2.83564 2.84831 Alpha virt. eigenvalues -- 2.87110 2.90105 2.91227 2.98209 3.03509 Alpha virt. eigenvalues -- 3.12002 3.20439 3.21678 3.23699 3.26775 Alpha virt. eigenvalues -- 3.27558 3.28626 3.29390 3.32965 3.36040 Alpha virt. eigenvalues -- 3.40589 3.41899 3.44023 3.44757 3.47421 Alpha virt. eigenvalues -- 3.49609 3.51080 3.52597 3.54692 3.55423 Alpha virt. eigenvalues -- 3.55866 3.58785 3.60660 3.60839 3.63556 Alpha virt. eigenvalues -- 3.65331 3.65902 3.69929 3.72921 3.73959 Alpha virt. eigenvalues -- 3.80060 3.81788 3.85870 3.90935 3.93774 Alpha virt. eigenvalues -- 4.18924 4.19700 4.21106 4.23228 4.23792 Alpha virt. eigenvalues -- 4.27762 4.31091 4.39652 4.41630 4.42239 Alpha virt. eigenvalues -- 4.46178 5.97227 6.40385 6.43804 6.49440 Alpha virt. eigenvalues -- 9.10150 9.10295 9.23269 9.27060 9.46474 Alpha virt. eigenvalues -- 11.54690 11.66567 11.74008 23.85150 23.89535 Alpha virt. eigenvalues -- 23.96541 23.99471 24.01468 24.04263 66.89343 Alpha virt. eigenvalues -- 141.47456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762298 0.238585 0.015084 -0.056118 0.042736 -0.024421 2 Si 0.238585 11.529741 0.297965 -0.063431 -0.042679 0.001775 3 C 0.015084 0.297965 5.731791 0.092843 -0.069703 0.012185 4 C -0.056118 -0.063431 0.092843 5.299449 0.129155 -0.032717 5 C 0.042736 -0.042679 -0.069703 0.129155 5.380603 0.399095 6 H -0.024421 0.001775 0.012185 -0.032717 0.399095 0.609022 7 H -0.081187 0.018436 -0.009613 -0.049263 0.463519 -0.040310 8 H -0.008091 0.014132 -0.069341 0.452912 -0.054149 -0.008759 9 H 0.018959 0.003682 -0.018934 0.396255 -0.042883 -0.000711 10 H -0.015056 -0.006915 0.400647 -0.055859 0.020190 -0.000144 11 H 0.000929 -0.034142 0.383528 -0.018356 0.013681 -0.000187 12 F 0.049311 0.290435 0.017087 -0.008185 -0.025421 -0.000071 13 C -0.029943 0.267495 -0.077702 0.071213 -0.017084 -0.000988 14 C 0.042717 -0.112225 -0.003355 0.003617 -0.016392 -0.000155 15 H -0.001415 -0.002908 -0.000630 -0.000451 -0.000477 0.000001 16 H 0.000505 0.007053 0.000733 0.000307 -0.000079 -0.000000 17 H -0.005089 0.000154 -0.002011 -0.000486 0.001985 0.000007 18 H -0.000534 -0.031416 -0.010945 0.001023 0.001539 0.000008 19 H -0.000831 0.001251 0.007381 -0.006247 -0.001801 0.000031 20 H 0.396330 -0.029262 -0.001344 0.014288 -0.015783 -0.001320 21 H 0.373498 -0.010678 -0.014038 0.013172 -0.034802 -0.012349 7 8 9 10 11 12 1 C -0.081187 -0.008091 0.018959 -0.015056 0.000929 0.049311 2 Si 0.018436 0.014132 0.003682 -0.006915 -0.034142 0.290435 3 C -0.009613 -0.069341 -0.018934 0.400647 0.383528 0.017087 4 C -0.049263 0.452912 0.396255 -0.055859 -0.018356 -0.008185 5 C 0.463519 -0.054149 -0.042883 0.020190 0.013681 -0.025421 6 H -0.040310 -0.008759 -0.000711 -0.000144 -0.000187 -0.000071 7 H 0.587580 0.007885 -0.007818 0.000789 -0.000245 -0.000644 8 H 0.007885 0.604116 -0.040338 0.007545 -0.010817 -0.000151 9 H -0.007818 -0.040338 0.605299 -0.011525 -0.000673 -0.000045 10 H 0.000789 0.007545 -0.011525 0.562708 -0.030036 -0.001486 11 H -0.000245 -0.010817 -0.000673 -0.030036 0.575257 0.000674 12 F -0.000644 -0.000151 -0.000045 -0.001486 0.000674 9.253342 13 C 0.000835 -0.001122 -0.001470 -0.001258 0.001449 -0.023489 14 C -0.000691 -0.000117 0.000352 -0.001733 0.002824 -0.020099 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000058 -0.000001 0.000030 0.001407 -0.003723 19 H 0.000000 0.000166 0.000022 0.000038 0.000438 0.002367 20 H -0.008456 -0.000140 -0.000180 0.000019 0.000007 -0.002600 21 H 0.007454 0.000994 -0.000131 -0.000139 -0.000178 0.000633 13 14 15 16 17 18 1 C -0.029943 0.042717 -0.001415 0.000505 -0.005089 -0.000534 2 Si 0.267495 -0.112225 -0.002908 0.007053 0.000154 -0.031416 3 C -0.077702 -0.003355 -0.000630 0.000733 -0.002011 -0.010945 4 C 0.071213 0.003617 -0.000451 0.000307 -0.000486 0.001023 5 C -0.017084 -0.016392 -0.000477 -0.000079 0.001985 0.001539 6 H -0.000988 -0.000155 0.000001 -0.000000 0.000007 0.000008 7 H 0.000835 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001122 -0.000117 0.000003 -0.000001 0.000010 0.000058 9 H -0.001470 0.000352 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001258 -0.001733 0.000006 0.000004 0.000001 0.000030 11 H 0.001449 0.002824 0.000005 -0.000015 0.000015 0.001407 12 F -0.023489 -0.020099 0.003297 -0.000235 -0.000507 -0.003723 13 C 5.538400 0.072953 -0.069370 -0.028753 -0.045692 0.413502 14 C 0.072953 5.338395 0.445066 0.396240 0.415559 -0.026788 15 H -0.069370 0.445066 0.547954 -0.031160 -0.031766 -0.005091 16 H -0.028753 0.396240 -0.031160 0.586937 -0.032754 -0.007433 17 H -0.045692 0.415559 -0.031766 -0.032754 0.577189 0.007484 18 H 0.413502 -0.026788 -0.005091 -0.007433 0.007484 0.572197 19 H 0.377926 -0.039579 0.007422 -0.007829 -0.005887 -0.035209 20 H -0.004166 0.001967 0.000072 0.000009 -0.000200 -0.000100 21 H 0.009898 -0.002975 0.000086 -0.000101 0.000605 -0.000047 19 20 21 1 C -0.000831 0.396330 0.373498 2 Si 0.001251 -0.029262 -0.010678 3 C 0.007381 -0.001344 -0.014038 4 C -0.006247 0.014288 0.013172 5 C -0.001801 -0.015783 -0.034802 6 H 0.000031 -0.001320 -0.012349 7 H 0.000000 -0.008456 0.007454 8 H 0.000166 -0.000140 0.000994 9 H 0.000022 -0.000180 -0.000131 10 H 0.000038 0.000019 -0.000139 11 H 0.000438 0.000007 -0.000178 12 F 0.002367 -0.002600 0.000633 13 C 0.377926 -0.004166 0.009898 14 C -0.039579 0.001967 -0.002975 15 H 0.007422 0.000072 0.000086 16 H -0.007829 0.000009 -0.000101 17 H -0.005887 -0.000200 0.000605 18 H -0.035209 -0.000100 -0.000047 19 H 0.579620 0.000099 -0.000073 20 H 0.000099 0.561187 -0.031747 21 H -0.000073 -0.031747 0.577920 Mulliken charges: 1 1 C -0.718268 2 Si 1.662953 3 C -0.681629 4 C -0.183120 5 C -0.131249 6 H 0.100007 7 H 0.111715 8 H 0.105206 9 H 0.100139 10 H 0.132172 11 H 0.114435 12 F -0.530489 13 C -0.452637 14 C -0.495582 15 H 0.139350 16 H 0.116573 17 H 0.121379 18 H 0.124035 19 H 0.120693 20 H 0.121320 21 H 0.122996 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473952 2 Si 1.662953 3 C -0.435021 4 C 0.022225 5 C 0.080473 12 F -0.530489 13 C -0.207909 14 C -0.118279 APT charges: 1 1 C -0.294028 2 Si 1.580639 3 C -0.291024 4 C 0.115200 5 C 0.120518 6 H -0.059894 7 H -0.039444 8 H -0.044366 9 H -0.054741 10 H -0.019663 11 H -0.003018 12 F -0.695695 13 C -0.276828 14 C 0.091106 15 H -0.007630 16 H -0.046815 17 H -0.015178 18 H -0.026038 19 H -0.013869 20 H -0.008777 21 H -0.010454 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313259 2 Si 1.580639 3 C -0.313705 4 C 0.016093 5 C 0.021179 12 F -0.695695 13 C -0.316735 14 C 0.021483 Electronic spatial extent (au): = 1312.7837 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3877 Y= 0.5035 Z= -1.7664 Tot= 1.8772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2847 YY= -57.9252 ZZ= -60.6386 XY= 0.3453 XZ= -1.9493 YZ= 1.3179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3315 YY= 0.6910 ZZ= -2.0225 XY= 0.3453 XZ= -1.9493 YZ= 1.3179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1230 YYY= -6.4932 ZZZ= 4.9750 XYY= 2.1551 XXY= -3.2571 XXZ= 4.4584 XZZ= -1.2844 YZZ= 2.0620 YYZ= 3.1102 XYZ= 2.3958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6539 YYYY= -363.4908 ZZZZ= -288.9639 XXXY= -7.4457 XXXZ= 3.9240 YYYX= -6.3236 YYYZ= -8.9732 ZZZX= 2.3111 ZZZY= -3.1335 XXYY= -256.3294 XXZZ= -242.0091 YYZZ= -107.1630 XXYZ= -5.0444 YYXZ= 1.6439 ZZXY= 1.3375 N-N= 4.849210178979D+02 E-N=-2.446191563418D+03 KE= 6.240379257755D+02 Exact polarizability: 108.095 0.778 88.519 -0.631 2.810 80.909 Approx polarizability: 132.871 -0.448 124.788 -0.204 0.470 122.119 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000281738 -0.000297341 0.000550662 2 14 -0.000048221 0.000054456 -0.000053450 3 6 0.000483868 0.000120524 -0.000500822 4 6 -0.000459374 -0.000426125 0.001285644 5 6 0.000112551 0.000475622 -0.001273842 6 1 -0.000077959 0.000064998 0.000161349 7 1 0.000117507 -0.000190285 -0.000138554 8 1 0.000169634 0.000082061 0.000174880 9 1 -0.000064067 0.000006359 -0.000167696 10 1 -0.000430768 0.000156830 -0.000129145 11 1 0.000168419 -0.000144976 0.000113538 12 9 0.000004655 -0.000049217 0.000035479 13 6 -0.000043805 0.000034264 0.000021964 14 6 0.000048948 -0.000028566 -0.000029478 15 1 -0.000010899 -0.000002106 0.000002526 16 1 0.000010355 0.000011509 0.000005144 17 1 -0.000019100 -0.000009246 -0.000000790 18 1 0.000022281 0.000012126 0.000007845 19 1 0.000007987 0.000006327 -0.000000344 20 1 0.000185744 0.000050580 -0.000047572 21 1 -0.000459493 0.000072206 -0.000017340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285644 RMS 0.000299409 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 30 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9389887098 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000003 0.000015 -0.000016 Rot= 1.000000 0.000020 -0.000013 -0.000015 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034846604 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51672024D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.22D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.89D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64780 -10.17199 -10.17101 -10.16599 Alpha occ. eigenvalues -- -10.16081 -10.15283 -10.15261 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16469 -0.80778 -0.76044 Alpha occ. eigenvalues -- -0.71205 -0.65212 -0.62027 -0.57009 -0.51454 Alpha occ. eigenvalues -- -0.47209 -0.46753 -0.44927 -0.44087 -0.43050 Alpha occ. eigenvalues -- -0.41327 -0.40900 -0.39092 -0.37090 -0.36565 Alpha occ. eigenvalues -- -0.35572 -0.35476 -0.34017 -0.33070 -0.28823 Alpha occ. eigenvalues -- -0.28368 Alpha virt. eigenvalues -- -0.00750 0.00510 0.01398 0.01889 0.03325 Alpha virt. eigenvalues -- 0.03656 0.04072 0.05095 0.05547 0.05891 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08221 0.08562 0.08832 Alpha virt. eigenvalues -- 0.09909 0.10345 0.10764 0.11361 0.11572 Alpha virt. eigenvalues -- 0.11925 0.12464 0.12820 0.13478 0.14435 Alpha virt. eigenvalues -- 0.14672 0.15241 0.15683 0.16228 0.16392 Alpha virt. eigenvalues -- 0.17208 0.18157 0.20070 0.20543 0.20808 Alpha virt. eigenvalues -- 0.21164 0.22856 0.22943 0.24343 0.24933 Alpha virt. eigenvalues -- 0.25706 0.26266 0.26763 0.28087 0.29522 Alpha virt. eigenvalues -- 0.30320 0.30518 0.30922 0.32897 0.33463 Alpha virt. eigenvalues -- 0.33964 0.35546 0.36181 0.36946 0.37646 Alpha virt. eigenvalues -- 0.39796 0.41170 0.42037 0.42249 0.43497 Alpha virt. eigenvalues -- 0.44440 0.46189 0.46698 0.47216 0.48895 Alpha virt. eigenvalues -- 0.51198 0.51345 0.52146 0.54723 0.55173 Alpha virt. eigenvalues -- 0.55720 0.57302 0.58159 0.60237 0.60975 Alpha virt. eigenvalues -- 0.62160 0.62982 0.63704 0.63854 0.65075 Alpha virt. eigenvalues -- 0.66337 0.67069 0.67326 0.70556 0.70848 Alpha virt. eigenvalues -- 0.71911 0.72291 0.73430 0.74254 0.75117 Alpha virt. eigenvalues -- 0.75422 0.76391 0.77441 0.80257 0.80968 Alpha virt. eigenvalues -- 0.83203 0.85870 0.86546 0.88245 0.89314 Alpha virt. eigenvalues -- 0.92230 0.94031 0.95528 0.97429 0.98431 Alpha virt. eigenvalues -- 1.04021 1.05354 1.06669 1.08570 1.09023 Alpha virt. eigenvalues -- 1.13124 1.14725 1.15543 1.18213 1.18946 Alpha virt. eigenvalues -- 1.23305 1.23892 1.25453 1.27070 1.28447 Alpha virt. eigenvalues -- 1.29370 1.31082 1.32946 1.35470 1.36878 Alpha virt. eigenvalues -- 1.38140 1.38571 1.39955 1.43559 1.44073 Alpha virt. eigenvalues -- 1.46105 1.47697 1.48713 1.51031 1.52506 Alpha virt. eigenvalues -- 1.57112 1.65080 1.68294 1.69449 1.72901 Alpha virt. eigenvalues -- 1.73821 1.78011 1.80027 1.80563 1.82424 Alpha virt. eigenvalues -- 1.84296 1.86689 1.87289 1.88364 1.89860 Alpha virt. eigenvalues -- 1.91678 1.93596 1.98012 1.99872 2.02071 Alpha virt. eigenvalues -- 2.02916 2.07590 2.09210 2.12031 2.14110 Alpha virt. eigenvalues -- 2.16179 2.18127 2.19666 2.21542 2.22839 Alpha virt. eigenvalues -- 2.23679 2.25762 2.27148 2.28557 2.30693 Alpha virt. eigenvalues -- 2.32565 2.33634 2.35011 2.37556 2.38634 Alpha virt. eigenvalues -- 2.39572 2.42696 2.43780 2.46406 2.47328 Alpha virt. eigenvalues -- 2.51799 2.56403 2.57191 2.60913 2.64458 Alpha virt. eigenvalues -- 2.70406 2.73806 2.75549 2.76780 2.78117 Alpha virt. eigenvalues -- 2.80010 2.80963 2.81555 2.83499 2.84814 Alpha virt. eigenvalues -- 2.87106 2.90103 2.91208 2.98232 3.03582 Alpha virt. eigenvalues -- 3.12030 3.20686 3.21794 3.23713 3.26706 Alpha virt. eigenvalues -- 3.27637 3.28671 3.29462 3.32929 3.36030 Alpha virt. eigenvalues -- 3.40642 3.41835 3.44010 3.44765 3.47390 Alpha virt. eigenvalues -- 3.49536 3.51052 3.52571 3.54728 3.55440 Alpha virt. eigenvalues -- 3.55903 3.58768 3.60678 3.60855 3.63615 Alpha virt. eigenvalues -- 3.65378 3.65868 3.69920 3.72940 3.73977 Alpha virt. eigenvalues -- 3.80062 3.81721 3.85873 3.90912 3.93777 Alpha virt. eigenvalues -- 4.18898 4.19720 4.21135 4.23250 4.23772 Alpha virt. eigenvalues -- 4.27803 4.31085 4.39694 4.41648 4.42221 Alpha virt. eigenvalues -- 4.46387 5.97215 6.40395 6.43811 6.49441 Alpha virt. eigenvalues -- 9.10158 9.10300 9.23276 9.27071 9.46464 Alpha virt. eigenvalues -- 11.54706 11.66525 11.74061 23.85188 23.89535 Alpha virt. eigenvalues -- 23.96527 23.99476 24.01467 24.04330 66.89345 Alpha virt. eigenvalues -- 141.47449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760756 0.238878 0.013808 -0.053355 0.042866 -0.024271 2 Si 0.238878 11.529139 0.297922 -0.063541 -0.042740 0.001743 3 C 0.013808 0.297922 5.729349 0.092867 -0.066833 0.012183 4 C -0.053355 -0.063541 0.092867 5.301512 0.124813 -0.032638 5 C 0.042866 -0.042740 -0.066833 0.124813 5.382771 0.399239 6 H -0.024271 0.001743 0.012183 -0.032638 0.399239 0.608614 7 H -0.081773 0.018607 -0.009754 -0.049628 0.463891 -0.040302 8 H -0.008238 0.014270 -0.069990 0.453365 -0.054551 -0.008773 9 H 0.018764 0.003689 -0.019041 0.396509 -0.042591 -0.000698 10 H -0.015238 -0.006602 0.400751 -0.056218 0.020231 -0.000147 11 H 0.000980 -0.034258 0.383716 -0.018240 0.013577 -0.000185 12 F 0.049070 0.290453 0.017390 -0.008222 -0.025262 -0.000070 13 C -0.029791 0.267668 -0.076868 0.070888 -0.017351 -0.001018 14 C 0.042836 -0.112418 -0.003886 0.004222 -0.016571 -0.000147 15 H -0.001423 -0.002896 -0.000604 -0.000455 -0.000463 0.000001 16 H 0.000494 0.007059 0.000729 0.000308 -0.000078 -0.000000 17 H -0.005013 0.000095 -0.002030 -0.000492 0.001950 0.000007 18 H -0.000523 -0.031270 -0.010860 0.001009 0.001534 0.000008 19 H -0.000893 0.001327 0.007511 -0.006364 -0.001805 0.000032 20 H 0.396517 -0.029312 -0.001295 0.014155 -0.015685 -0.001319 21 H 0.373786 -0.010481 -0.014280 0.013334 -0.035367 -0.012374 7 8 9 10 11 12 1 C -0.081773 -0.008238 0.018764 -0.015238 0.000980 0.049070 2 Si 0.018607 0.014270 0.003689 -0.006602 -0.034258 0.290453 3 C -0.009754 -0.069990 -0.019041 0.400751 0.383716 0.017390 4 C -0.049628 0.453365 0.396509 -0.056218 -0.018240 -0.008222 5 C 0.463891 -0.054551 -0.042591 0.020231 0.013577 -0.025262 6 H -0.040302 -0.008773 -0.000698 -0.000147 -0.000185 -0.000070 7 H 0.588009 0.007971 -0.007831 0.000811 -0.000246 -0.000653 8 H 0.007971 0.604623 -0.040327 0.007603 -0.010797 -0.000154 9 H -0.007831 -0.040327 0.604933 -0.011535 -0.000670 -0.000045 10 H 0.000811 0.007603 -0.011535 0.562947 -0.030065 -0.001552 11 H -0.000246 -0.010797 -0.000670 -0.030065 0.575068 0.000667 12 F -0.000653 -0.000154 -0.000045 -0.001552 0.000667 9.253463 13 C 0.000854 -0.001088 -0.001454 -0.001246 0.001450 -0.023718 14 C -0.000698 -0.000126 0.000349 -0.001711 0.002828 -0.020102 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003259 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000232 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000514 18 H 0.000003 0.000056 -0.000001 0.000030 0.001394 -0.003710 19 H 0.000000 0.000169 0.000022 0.000037 0.000442 0.002378 20 H -0.008445 -0.000140 -0.000178 0.000020 0.000007 -0.002598 21 H 0.007515 0.001011 -0.000134 -0.000136 -0.000177 0.000631 13 14 15 16 17 18 1 C -0.029791 0.042836 -0.001423 0.000494 -0.005013 -0.000523 2 Si 0.267668 -0.112418 -0.002896 0.007059 0.000095 -0.031270 3 C -0.076868 -0.003886 -0.000604 0.000729 -0.002030 -0.010860 4 C 0.070888 0.004222 -0.000455 0.000308 -0.000492 0.001009 5 C -0.017351 -0.016571 -0.000463 -0.000078 0.001950 0.001534 6 H -0.001018 -0.000147 0.000001 -0.000000 0.000007 0.000008 7 H 0.000854 -0.000698 0.000003 -0.000000 0.000006 0.000003 8 H -0.001088 -0.000126 0.000003 -0.000001 0.000010 0.000056 9 H -0.001454 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001246 -0.001711 0.000006 0.000004 0.000001 0.000030 11 H 0.001450 0.002828 0.000005 -0.000015 0.000015 0.001394 12 F -0.023718 -0.020102 0.003259 -0.000232 -0.000514 -0.003710 13 C 5.535999 0.074096 -0.068304 -0.028867 -0.046842 0.413900 14 C 0.074096 5.338072 0.444425 0.396331 0.416256 -0.027637 15 H -0.068304 0.444425 0.547561 -0.031095 -0.031757 -0.005089 16 H -0.028867 0.396331 -0.031095 0.586979 -0.032842 -0.007479 17 H -0.046842 0.416256 -0.031757 -0.032842 0.577654 0.007584 18 H 0.413900 -0.027637 -0.005089 -0.007479 0.007584 0.572445 19 H 0.377437 -0.038924 0.007326 -0.007788 -0.005867 -0.035207 20 H -0.004223 0.002015 0.000071 0.000009 -0.000204 -0.000100 21 H 0.010060 -0.003044 0.000086 -0.000101 0.000601 -0.000048 19 20 21 1 C -0.000893 0.396517 0.373786 2 Si 0.001327 -0.029312 -0.010481 3 C 0.007511 -0.001295 -0.014280 4 C -0.006364 0.014155 0.013334 5 C -0.001805 -0.015685 -0.035367 6 H 0.000032 -0.001319 -0.012374 7 H 0.000000 -0.008445 0.007515 8 H 0.000169 -0.000140 0.001011 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000442 0.000007 -0.000177 12 F 0.002378 -0.002598 0.000631 13 C 0.377437 -0.004223 0.010060 14 C -0.038924 0.002015 -0.003044 15 H 0.007326 0.000071 0.000086 16 H -0.007788 0.000009 -0.000101 17 H -0.005867 -0.000204 0.000601 18 H -0.035207 -0.000100 -0.000048 19 H 0.579503 0.000100 -0.000072 20 H 0.000100 0.560957 -0.031794 21 H -0.000072 -0.031794 0.577976 Mulliken charges: 1 1 C -0.718236 2 Si 1.662666 3 C -0.680785 4 C -0.183828 5 C -0.131575 6 H 0.100116 7 H 0.111660 8 H 0.105102 9 H 0.100238 10 H 0.132009 11 H 0.114505 12 F -0.530478 13 C -0.451583 14 C -0.496166 15 H 0.139340 16 H 0.116587 17 H 0.121383 18 H 0.123960 19 H 0.120637 20 H 0.121439 21 H 0.123008 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473789 2 Si 1.662666 3 C -0.434270 4 C 0.021513 5 C 0.080201 12 F -0.530478 13 C -0.206986 14 C -0.118857 APT charges: 1 1 C -0.294145 2 Si 1.580913 3 C -0.291143 4 C 0.115217 5 C 0.120434 6 H -0.059579 7 H -0.039914 8 H -0.044839 9 H -0.054461 10 H -0.019714 11 H -0.002889 12 F -0.695750 13 C -0.276728 14 C 0.091223 15 H -0.007178 16 H -0.046821 17 H -0.015583 18 H -0.026120 19 H -0.013802 20 H -0.008606 21 H -0.010514 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313265 2 Si 1.580913 3 C -0.313746 4 C 0.015917 5 C 0.020941 12 F -0.695750 13 C -0.316650 14 C 0.021640 Electronic spatial extent (au): = 1312.7394 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3891 Y= 0.5055 Z= -1.7673 Tot= 1.8789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2694 YY= -57.9249 ZZ= -60.6505 XY= 0.3425 XZ= -1.9356 YZ= 1.3267 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3455 YY= 0.6900 ZZ= -2.0356 XY= 0.3425 XZ= -1.9356 YZ= 1.3267 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1391 YYY= -6.4732 ZZZ= 4.9869 XYY= 2.0829 XXY= -3.2867 XXZ= 4.4805 XZZ= -1.2328 YZZ= 2.0593 YYZ= 3.1049 XYZ= 2.4126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3234 YYYY= -363.4055 ZZZZ= -288.9924 XXXY= -7.4144 XXXZ= 4.0817 YYYX= -6.4130 YYYZ= -8.9359 ZZZX= 2.2747 ZZZY= -3.1283 XXYY= -256.2804 XXZZ= -242.0770 YYZZ= -107.1510 XXYZ= -5.0325 YYXZ= 1.6697 ZZXY= 1.3704 N-N= 4.849389887098D+02 E-N=-2.446227469233D+03 KE= 6.240394512107D+02 Exact polarizability: 108.091 0.773 88.503 -0.626 2.808 80.901 Approx polarizability: 132.882 -0.463 124.761 -0.188 0.470 122.103 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069005 -0.000032750 -0.000073520 2 14 0.000145530 -0.000201893 0.000138454 3 6 0.000125017 0.000088804 -0.000046752 4 6 -0.000049854 -0.000095604 -0.000025140 5 6 0.000013436 0.000076806 0.000133390 6 1 -0.000035150 -0.000032984 -0.000019014 7 1 -0.000026297 -0.000005396 -0.000000397 8 1 0.000035293 -0.000061530 -0.000014364 9 1 -0.000041359 0.000079388 0.000010989 10 1 -0.000038809 0.000016469 -0.000016750 11 1 -0.000015166 -0.000007569 0.000000381 12 9 -0.000030984 0.000021587 0.000002134 13 6 0.000147075 -0.000756536 0.000650053 14 6 -0.000445070 0.001036240 -0.000927021 15 1 -0.000194860 -0.000275307 -0.000113185 16 1 0.000102287 -0.000138531 0.000142966 17 1 0.000211846 0.000156215 0.000224509 18 1 -0.000487849 -0.000231291 -0.000087882 19 1 0.000555159 0.000349857 0.000013601 20 1 -0.000026708 -0.000002631 0.000003862 21 1 -0.000012541 0.000016656 0.000003686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036240 RMS 0.000262771 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 31 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9380792659 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000003 -0.000015 0.000016 Rot= 1.000000 -0.000020 0.000013 0.000015 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034846605 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51652480D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.97D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64794 -10.17195 -10.17098 -10.16598 Alpha occ. eigenvalues -- -10.16082 -10.15277 -10.15259 -5.27933 -3.64011 Alpha occ. eigenvalues -- -3.63664 -3.63592 -1.16486 -0.80770 -0.76044 Alpha occ. eigenvalues -- -0.71201 -0.65208 -0.62026 -0.57004 -0.51466 Alpha occ. eigenvalues -- -0.47204 -0.46750 -0.44921 -0.44094 -0.43055 Alpha occ. eigenvalues -- -0.41333 -0.40908 -0.39083 -0.37113 -0.36566 Alpha occ. eigenvalues -- -0.35549 -0.35467 -0.34000 -0.33068 -0.28833 Alpha occ. eigenvalues -- -0.28377 Alpha virt. eigenvalues -- -0.00748 0.00508 0.01396 0.01891 0.03327 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05092 0.05548 0.05897 Alpha virt. eigenvalues -- 0.06267 0.07217 0.08208 0.08565 0.08834 Alpha virt. eigenvalues -- 0.09914 0.10348 0.10759 0.11363 0.11567 Alpha virt. eigenvalues -- 0.11921 0.12472 0.12826 0.13467 0.14441 Alpha virt. eigenvalues -- 0.14672 0.15238 0.15689 0.16233 0.16398 Alpha virt. eigenvalues -- 0.17187 0.18178 0.20090 0.20551 0.20803 Alpha virt. eigenvalues -- 0.21156 0.22854 0.22940 0.24359 0.24929 Alpha virt. eigenvalues -- 0.25710 0.26258 0.26755 0.28075 0.29527 Alpha virt. eigenvalues -- 0.30323 0.30509 0.30935 0.32900 0.33443 Alpha virt. eigenvalues -- 0.33974 0.35507 0.36201 0.36938 0.37670 Alpha virt. eigenvalues -- 0.39798 0.41184 0.42085 0.42220 0.43505 Alpha virt. eigenvalues -- 0.44411 0.46188 0.46722 0.47215 0.48911 Alpha virt. eigenvalues -- 0.51206 0.51345 0.52118 0.54718 0.55205 Alpha virt. eigenvalues -- 0.55732 0.57288 0.58143 0.60242 0.61008 Alpha virt. eigenvalues -- 0.62145 0.63012 0.63661 0.63866 0.65072 Alpha virt. eigenvalues -- 0.66350 0.67084 0.67315 0.70544 0.70847 Alpha virt. eigenvalues -- 0.71889 0.72304 0.73400 0.74232 0.75117 Alpha virt. eigenvalues -- 0.75462 0.76422 0.77449 0.80269 0.80896 Alpha virt. eigenvalues -- 0.83240 0.85815 0.86626 0.88211 0.89231 Alpha virt. eigenvalues -- 0.92253 0.94115 0.95541 0.97504 0.98418 Alpha virt. eigenvalues -- 1.03998 1.05325 1.06664 1.08557 1.09058 Alpha virt. eigenvalues -- 1.13124 1.14712 1.15511 1.18241 1.18953 Alpha virt. eigenvalues -- 1.23329 1.23890 1.25439 1.27051 1.28435 Alpha virt. eigenvalues -- 1.29367 1.31071 1.32948 1.35481 1.36873 Alpha virt. eigenvalues -- 1.38137 1.38579 1.39959 1.43553 1.44091 Alpha virt. eigenvalues -- 1.46161 1.47671 1.48643 1.51039 1.52511 Alpha virt. eigenvalues -- 1.57137 1.65137 1.68290 1.69518 1.73018 Alpha virt. eigenvalues -- 1.73745 1.77894 1.80018 1.80521 1.82434 Alpha virt. eigenvalues -- 1.84288 1.86695 1.87262 1.88378 1.89892 Alpha virt. eigenvalues -- 1.91686 1.93529 1.98039 1.99896 2.02064 Alpha virt. eigenvalues -- 2.02901 2.07616 2.09204 2.11970 2.14055 Alpha virt. eigenvalues -- 2.16115 2.18080 2.19701 2.21557 2.22866 Alpha virt. eigenvalues -- 2.23707 2.25741 2.27146 2.28597 2.30692 Alpha virt. eigenvalues -- 2.32589 2.33652 2.35006 2.37599 2.38632 Alpha virt. eigenvalues -- 2.39634 2.42696 2.43617 2.46605 2.47273 Alpha virt. eigenvalues -- 2.51823 2.56423 2.57199 2.60886 2.64480 Alpha virt. eigenvalues -- 2.70423 2.73783 2.75545 2.76775 2.78098 Alpha virt. eigenvalues -- 2.80014 2.80931 2.81532 2.83466 2.84852 Alpha virt. eigenvalues -- 2.87120 2.90138 2.91211 2.98219 3.03618 Alpha virt. eigenvalues -- 3.12024 3.20581 3.21820 3.23695 3.26849 Alpha virt. eigenvalues -- 3.27660 3.28672 3.29457 3.32898 3.35914 Alpha virt. eigenvalues -- 3.40542 3.41932 3.44032 3.44697 3.47429 Alpha virt. eigenvalues -- 3.49596 3.51104 3.52633 3.54714 3.55519 Alpha virt. eigenvalues -- 3.55928 3.58784 3.60680 3.60852 3.63592 Alpha virt. eigenvalues -- 3.65319 3.65858 3.69919 3.72955 3.73938 Alpha virt. eigenvalues -- 3.80110 3.81743 3.85860 3.90942 3.93715 Alpha virt. eigenvalues -- 4.18906 4.19700 4.21151 4.23224 4.23820 Alpha virt. eigenvalues -- 4.27808 4.31103 4.39651 4.41628 4.42200 Alpha virt. eigenvalues -- 4.46333 5.97241 6.40386 6.43802 6.49429 Alpha virt. eigenvalues -- 9.10145 9.10292 9.23264 9.27067 9.46468 Alpha virt. eigenvalues -- 11.54720 11.66595 11.74020 23.85177 23.89528 Alpha virt. eigenvalues -- 23.96524 23.99482 24.01474 24.04320 66.89343 Alpha virt. eigenvalues -- 141.47473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761488 0.238590 0.014520 -0.054067 0.041625 -0.024122 2 Si 0.238590 11.529434 0.297525 -0.062999 -0.042911 0.001733 3 C 0.014520 0.297525 5.729859 0.092719 -0.067125 0.012132 4 C -0.054067 -0.062999 0.092719 5.300688 0.125872 -0.032591 5 C 0.041625 -0.042911 -0.067125 0.125872 5.383558 0.399060 6 H -0.024122 0.001733 0.012132 -0.032591 0.399060 0.608666 7 H -0.081731 0.018639 -0.009879 -0.049445 0.463844 -0.040316 8 H -0.008236 0.014351 -0.070059 0.453431 -0.054544 -0.008765 9 H 0.018786 0.003646 -0.018721 0.396316 -0.042650 -0.000699 10 H -0.015250 -0.006579 0.400869 -0.056349 0.020187 -0.000147 11 H 0.000929 -0.034169 0.383675 -0.018258 0.013626 -0.000186 12 F 0.049416 0.290486 0.017220 -0.008156 -0.025480 -0.000069 13 C -0.030305 0.268265 -0.077948 0.071162 -0.016901 -0.000978 14 C 0.043215 -0.113060 -0.003575 0.004030 -0.016981 -0.000156 15 H -0.001469 -0.002805 -0.000638 -0.000461 -0.000472 0.000001 16 H 0.000505 0.007070 0.000728 0.000306 -0.000074 -0.000000 17 H -0.005028 0.000129 -0.001973 -0.000486 0.001975 0.000007 18 H -0.000470 -0.031584 -0.010982 0.001058 0.001521 0.000008 19 H -0.000903 0.001355 0.007483 -0.006302 -0.001732 0.000030 20 H 0.396400 -0.029283 -0.001273 0.014147 -0.015640 -0.001318 21 H 0.374213 -0.010511 -0.014305 0.013420 -0.035534 -0.012361 7 8 9 10 11 12 1 C -0.081731 -0.008236 0.018786 -0.015250 0.000929 0.049416 2 Si 0.018639 0.014351 0.003646 -0.006579 -0.034169 0.290486 3 C -0.009879 -0.070059 -0.018721 0.400869 0.383675 0.017220 4 C -0.049445 0.453431 0.396316 -0.056349 -0.018258 -0.008156 5 C 0.463844 -0.054544 -0.042650 0.020187 0.013626 -0.025480 6 H -0.040316 -0.008765 -0.000699 -0.000147 -0.000186 -0.000069 7 H 0.588020 0.007961 -0.007837 0.000817 -0.000245 -0.000649 8 H 0.007961 0.604619 -0.040336 0.007624 -0.010814 -0.000154 9 H -0.007837 -0.040336 0.604966 -0.011544 -0.000669 -0.000046 10 H 0.000817 0.007624 -0.011544 0.563138 -0.030113 -0.001541 11 H -0.000245 -0.010814 -0.000669 -0.030113 0.575173 0.000671 12 F -0.000649 -0.000154 -0.000046 -0.001541 0.000671 9.252942 13 C 0.000825 -0.001168 -0.001453 -0.001272 0.001486 -0.023297 14 C -0.000686 -0.000117 0.000347 -0.001717 0.002818 -0.020266 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003336 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000236 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000502 18 H 0.000003 0.000058 -0.000001 0.000028 0.001424 -0.003735 19 H 0.000001 0.000173 0.000021 0.000038 0.000424 0.002355 20 H -0.008456 -0.000139 -0.000179 0.000020 0.000007 -0.002603 21 H 0.007509 0.001013 -0.000134 -0.000136 -0.000176 0.000630 13 14 15 16 17 18 1 C -0.030305 0.043215 -0.001469 0.000505 -0.005028 -0.000470 2 Si 0.268265 -0.113060 -0.002805 0.007070 0.000129 -0.031584 3 C -0.077948 -0.003575 -0.000638 0.000728 -0.001973 -0.010982 4 C 0.071162 0.004030 -0.000461 0.000306 -0.000486 0.001058 5 C -0.016901 -0.016981 -0.000472 -0.000074 0.001975 0.001521 6 H -0.000978 -0.000156 0.000001 -0.000000 0.000007 0.000008 7 H 0.000825 -0.000686 0.000003 -0.000000 0.000006 0.000003 8 H -0.001168 -0.000117 0.000003 -0.000001 0.000010 0.000058 9 H -0.001453 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001272 -0.001717 0.000006 0.000004 0.000001 0.000028 11 H 0.001486 0.002818 0.000005 -0.000015 0.000015 0.001424 12 F -0.023297 -0.020266 0.003336 -0.000236 -0.000502 -0.003735 13 C 5.539924 0.071500 -0.070354 -0.028680 -0.044748 0.412891 14 C 0.071500 5.340763 0.445491 0.396226 0.415027 -0.025899 15 H -0.070354 0.445491 0.548387 -0.031215 -0.031764 -0.005100 16 H -0.028680 0.396226 -0.031215 0.586823 -0.032662 -0.007398 17 H -0.044748 0.415027 -0.031764 -0.032662 0.576627 0.007394 18 H 0.412891 -0.025899 -0.005100 -0.007398 0.007394 0.572059 19 H 0.378343 -0.040347 0.007523 -0.007861 -0.005901 -0.035217 20 H -0.004124 0.001928 0.000074 0.000009 -0.000202 -0.000101 21 H 0.009580 -0.002783 0.000086 -0.000100 0.000586 -0.000044 19 20 21 1 C -0.000903 0.396400 0.374213 2 Si 0.001355 -0.029283 -0.010511 3 C 0.007483 -0.001273 -0.014305 4 C -0.006302 0.014147 0.013420 5 C -0.001732 -0.015640 -0.035534 6 H 0.000030 -0.001318 -0.012361 7 H 0.000001 -0.008456 0.007509 8 H 0.000173 -0.000139 0.001013 9 H 0.000021 -0.000179 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000424 0.000007 -0.000176 12 F 0.002355 -0.002603 0.000630 13 C 0.378343 -0.004124 0.009580 14 C -0.040347 0.001928 -0.002783 15 H 0.007523 0.000074 0.000086 16 H -0.007861 0.000009 -0.000100 17 H -0.005901 -0.000202 0.000586 18 H -0.035217 -0.000101 -0.000044 19 H 0.579757 0.000100 -0.000061 20 H 0.000100 0.561156 -0.031836 21 H -0.000061 -0.031836 0.577988 Mulliken charges: 1 1 C -0.718107 2 Si 1.662678 3 C -0.680252 4 C -0.184036 5 C -0.131223 6 H 0.100071 7 H 0.111616 8 H 0.105090 9 H 0.100186 10 H 0.131916 11 H 0.114393 12 F -0.530321 13 C -0.452750 14 C -0.495757 15 H 0.139361 16 H 0.116572 17 H 0.121488 18 H 0.124086 19 H 0.120721 20 H 0.121313 21 H 0.122955 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473838 2 Si 1.662678 3 C -0.433942 4 C 0.021240 5 C 0.080464 12 F -0.530321 13 C -0.207944 14 C -0.118335 APT charges: 1 1 C -0.294202 2 Si 1.581407 3 C -0.291232 4 C 0.115311 5 C 0.120492 6 H -0.059645 7 H -0.039938 8 H -0.044866 9 H -0.054503 10 H -0.019837 11 H -0.002940 12 F -0.695551 13 C -0.276923 14 C 0.091054 15 H -0.008091 16 H -0.046683 17 H -0.014753 18 H -0.026010 19 H -0.013864 20 H -0.008719 21 H -0.010509 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313430 2 Si 1.581407 3 C -0.314008 4 C 0.015943 5 C 0.020909 12 F -0.695551 13 C -0.316796 14 C 0.021527 Electronic spatial extent (au): = 1312.7671 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3864 Y= 0.5031 Z= -1.7665 Tot= 1.8769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2786 YY= -57.9004 ZZ= -60.6625 XY= 0.3475 XZ= -1.9558 YZ= 1.3223 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3353 YY= 0.7134 ZZ= -2.0487 XY= 0.3475 XZ= -1.9558 YZ= 1.3223 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0389 YYY= -6.4616 ZZZ= 4.9994 XYY= 2.1575 XXY= -3.2539 XXZ= 4.4043 XZZ= -1.2367 YZZ= 2.0562 YYZ= 3.0862 XYZ= 2.3980 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5324 YYYY= -363.3738 ZZZZ= -288.9641 XXXY= -7.3801 XXXZ= 3.8506 YYYX= -6.3358 YYYZ= -8.8981 ZZZX= 2.2651 ZZZY= -3.1605 XXYY= -256.2018 XXZZ= -242.1183 YYZZ= -107.1607 XXYZ= -5.0820 YYXZ= 1.6717 ZZXY= 1.3463 N-N= 4.849380792659D+02 E-N=-2.446225158190D+03 KE= 6.240393388864D+02 Exact polarizability: 108.061 0.785 88.517 -0.641 2.803 80.899 Approx polarizability: 132.815 -0.428 124.794 -0.230 0.452 122.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069514 0.000031615 0.000073897 2 14 -0.000144675 0.000201934 -0.000138448 3 6 -0.000124499 -0.000088572 0.000044924 4 6 0.000050428 0.000095083 0.000025357 5 6 -0.000014629 -0.000077284 -0.000133164 6 1 0.000034858 0.000031481 0.000019693 7 1 0.000026148 0.000003731 -0.000000223 8 1 -0.000034900 0.000061836 0.000013518 9 1 0.000041549 -0.000080432 -0.000012095 10 1 0.000039440 -0.000017708 0.000015587 11 1 0.000016099 0.000007687 -0.000001832 12 9 0.000030870 -0.000022469 -0.000002322 13 6 -0.000151819 0.000748990 -0.000663713 14 6 0.000451978 -0.001028194 0.000931830 15 1 0.000193736 0.000278376 0.000110405 16 1 -0.000104643 0.000141022 -0.000139677 17 1 -0.000210352 -0.000159090 -0.000221853 18 1 0.000484628 0.000239614 0.000085926 19 1 -0.000552396 -0.000353178 -0.000002687 20 1 0.000025851 0.000002004 -0.000002321 21 1 0.000011842 -0.000016448 -0.000002802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028194 RMS 0.000262942 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 31 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9362219211 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000080 -0.000060 0.000001 Rot= 1.000000 0.000018 -0.000016 0.000013 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034846407 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51369008D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.49D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.41D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-13 5.03D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10923 -24.64785 -10.17199 -10.17098 -10.16600 Alpha occ. eigenvalues -- -10.16087 -10.15276 -10.15263 -5.27923 -3.64002 Alpha occ. eigenvalues -- -3.63654 -3.63581 -1.16477 -0.80777 -0.76048 Alpha occ. eigenvalues -- -0.71203 -0.65212 -0.62033 -0.57007 -0.51452 Alpha occ. eigenvalues -- -0.47208 -0.46753 -0.44936 -0.44071 -0.43050 Alpha occ. eigenvalues -- -0.41330 -0.40899 -0.39098 -0.37126 -0.36582 Alpha occ. eigenvalues -- -0.35585 -0.35475 -0.34010 -0.33066 -0.28768 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00749 0.00513 0.01393 0.01889 0.03328 Alpha virt. eigenvalues -- 0.03660 0.04072 0.05096 0.05547 0.05895 Alpha virt. eigenvalues -- 0.06268 0.07221 0.08216 0.08563 0.08831 Alpha virt. eigenvalues -- 0.09918 0.10347 0.10763 0.11369 0.11570 Alpha virt. eigenvalues -- 0.11920 0.12475 0.12820 0.13467 0.14439 Alpha virt. eigenvalues -- 0.14672 0.15239 0.15687 0.16221 0.16388 Alpha virt. eigenvalues -- 0.17184 0.18173 0.20070 0.20524 0.20808 Alpha virt. eigenvalues -- 0.21164 0.22857 0.22957 0.24346 0.24946 Alpha virt. eigenvalues -- 0.25712 0.26262 0.26756 0.28082 0.29518 Alpha virt. eigenvalues -- 0.30321 0.30500 0.30913 0.32901 0.33456 Alpha virt. eigenvalues -- 0.33968 0.35508 0.36196 0.36955 0.37666 Alpha virt. eigenvalues -- 0.39791 0.41182 0.42060 0.42224 0.43497 Alpha virt. eigenvalues -- 0.44421 0.46194 0.46696 0.47211 0.48901 Alpha virt. eigenvalues -- 0.51229 0.51360 0.52143 0.54720 0.55180 Alpha virt. eigenvalues -- 0.55721 0.57273 0.58148 0.60236 0.60986 Alpha virt. eigenvalues -- 0.62172 0.62994 0.63680 0.63857 0.65070 Alpha virt. eigenvalues -- 0.66341 0.67086 0.67330 0.70524 0.70847 Alpha virt. eigenvalues -- 0.71900 0.72320 0.73399 0.74259 0.75127 Alpha virt. eigenvalues -- 0.75428 0.76388 0.77458 0.80271 0.80932 Alpha virt. eigenvalues -- 0.83202 0.85900 0.86620 0.88224 0.89227 Alpha virt. eigenvalues -- 0.92213 0.93920 0.95530 0.97464 0.98446 Alpha virt. eigenvalues -- 1.04042 1.05362 1.06694 1.08569 1.09092 Alpha virt. eigenvalues -- 1.13143 1.14743 1.15537 1.18235 1.18950 Alpha virt. eigenvalues -- 1.23241 1.23895 1.25451 1.27064 1.28413 Alpha virt. eigenvalues -- 1.29379 1.31146 1.32938 1.35481 1.36878 Alpha virt. eigenvalues -- 1.38153 1.38580 1.39962 1.43522 1.44083 Alpha virt. eigenvalues -- 1.46110 1.47677 1.48663 1.51041 1.52493 Alpha virt. eigenvalues -- 1.57133 1.65079 1.68310 1.69476 1.72941 Alpha virt. eigenvalues -- 1.73715 1.77912 1.79988 1.80544 1.82417 Alpha virt. eigenvalues -- 1.84312 1.86665 1.87245 1.88393 1.89879 Alpha virt. eigenvalues -- 1.91703 1.93568 1.98291 1.99855 2.02089 Alpha virt. eigenvalues -- 2.02974 2.07649 2.09216 2.12038 2.14059 Alpha virt. eigenvalues -- 2.16117 2.18173 2.19661 2.21543 2.22841 Alpha virt. eigenvalues -- 2.23722 2.25780 2.27141 2.28578 2.30690 Alpha virt. eigenvalues -- 2.32530 2.33656 2.35014 2.37549 2.38581 Alpha virt. eigenvalues -- 2.39607 2.42710 2.43654 2.46551 2.47290 Alpha virt. eigenvalues -- 2.51796 2.56390 2.57179 2.60839 2.64352 Alpha virt. eigenvalues -- 2.70396 2.73804 2.75538 2.76798 2.78117 Alpha virt. eigenvalues -- 2.80044 2.80970 2.81563 2.83505 2.84891 Alpha virt. eigenvalues -- 2.87125 2.90111 2.91215 2.98229 3.03612 Alpha virt. eigenvalues -- 3.11932 3.20577 3.21801 3.23636 3.26770 Alpha virt. eigenvalues -- 3.27559 3.28715 3.29506 3.32885 3.35946 Alpha virt. eigenvalues -- 3.40623 3.41905 3.43967 3.44682 3.47438 Alpha virt. eigenvalues -- 3.49541 3.51083 3.52515 3.54735 3.55448 Alpha virt. eigenvalues -- 3.55899 3.58743 3.60674 3.60843 3.63579 Alpha virt. eigenvalues -- 3.65312 3.65844 3.69904 3.72941 3.73928 Alpha virt. eigenvalues -- 3.80060 3.81738 3.85908 3.90912 3.93795 Alpha virt. eigenvalues -- 4.18900 4.19704 4.21171 4.23192 4.23729 Alpha virt. eigenvalues -- 4.27804 4.31085 4.39747 4.41799 4.42223 Alpha virt. eigenvalues -- 4.46395 5.97198 6.40390 6.43806 6.49437 Alpha virt. eigenvalues -- 9.10150 9.10295 9.23269 9.27039 9.46475 Alpha virt. eigenvalues -- 11.54717 11.66513 11.74014 23.85190 23.89562 Alpha virt. eigenvalues -- 23.96527 23.99473 24.01462 24.04336 66.89340 Alpha virt. eigenvalues -- 141.47419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760776 0.238608 0.013601 -0.053236 0.041970 -0.024252 2 Si 0.238608 11.531030 0.297570 -0.063146 -0.043013 0.001774 3 C 0.013601 0.297570 5.730555 0.092318 -0.066850 0.012124 4 C -0.053236 -0.063146 0.092318 5.301393 0.125169 -0.032629 5 C 0.041970 -0.043013 -0.066850 0.125169 5.383593 0.399200 6 H -0.024252 0.001774 0.012124 -0.032629 0.399200 0.608650 7 H -0.081745 0.018606 -0.009733 -0.049653 0.463885 -0.040293 8 H -0.008200 0.014255 -0.069919 0.453381 -0.054633 -0.008779 9 H 0.018724 0.003679 -0.019008 0.396362 -0.042429 -0.000698 10 H -0.015242 -0.006657 0.400736 -0.056135 0.020201 -0.000147 11 H 0.000949 -0.034205 0.383650 -0.018210 0.013607 -0.000185 12 F 0.049344 0.290255 0.017173 -0.008166 -0.025375 -0.000069 13 C -0.030140 0.269390 -0.077645 0.070993 -0.016961 -0.000990 14 C 0.043124 -0.112830 -0.003746 0.004093 -0.016816 -0.000152 15 H -0.001452 -0.002989 -0.000630 -0.000455 -0.000472 0.000001 16 H 0.000505 0.007145 0.000734 0.000310 -0.000078 -0.000000 17 H -0.004996 0.000002 -0.001986 -0.000497 0.001963 0.000007 18 H -0.000495 -0.031761 -0.010906 0.001001 0.001573 0.000008 19 H -0.000878 0.000971 0.007533 -0.006347 -0.001818 0.000032 20 H 0.396510 -0.029344 -0.001297 0.014157 -0.015677 -0.001318 21 H 0.374219 -0.010530 -0.014184 0.013257 -0.035485 -0.012372 7 8 9 10 11 12 1 C -0.081745 -0.008200 0.018724 -0.015242 0.000949 0.049344 2 Si 0.018606 0.014255 0.003679 -0.006657 -0.034205 0.290255 3 C -0.009733 -0.069919 -0.019008 0.400736 0.383650 0.017173 4 C -0.049653 0.453381 0.396362 -0.056135 -0.018210 -0.008166 5 C 0.463885 -0.054633 -0.042429 0.020201 0.013607 -0.025375 6 H -0.040293 -0.008779 -0.000698 -0.000147 -0.000185 -0.000069 7 H 0.588052 0.007976 -0.007833 0.000813 -0.000246 -0.000652 8 H 0.007976 0.604608 -0.040324 0.007600 -0.010791 -0.000154 9 H -0.007833 -0.040324 0.604935 -0.011541 -0.000669 -0.000046 10 H 0.000813 0.007600 -0.011541 0.562909 -0.030078 -0.001533 11 H -0.000246 -0.010791 -0.000669 -0.030078 0.575099 0.000673 12 F -0.000652 -0.000154 -0.000046 -0.001533 0.000673 9.253275 13 C 0.000828 -0.001122 -0.001458 -0.001219 0.001393 -0.023703 14 C -0.000693 -0.000121 0.000349 -0.001725 0.002846 -0.019975 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003304 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000242 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000498 18 H 0.000003 0.000058 -0.000001 0.000027 0.001427 -0.003711 19 H 0.000001 0.000171 0.000022 0.000037 0.000440 0.002381 20 H -0.008452 -0.000140 -0.000177 0.000020 0.000007 -0.002605 21 H 0.007517 0.001014 -0.000134 -0.000137 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.030140 0.043124 -0.001452 0.000505 -0.004996 -0.000495 2 Si 0.269390 -0.112830 -0.002989 0.007145 0.000002 -0.031761 3 C -0.077645 -0.003746 -0.000630 0.000734 -0.001986 -0.010906 4 C 0.070993 0.004093 -0.000455 0.000310 -0.000497 0.001001 5 C -0.016961 -0.016816 -0.000472 -0.000078 0.001963 0.001573 6 H -0.000990 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000828 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001122 -0.000121 0.000003 -0.000001 0.000010 0.000058 9 H -0.001458 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001219 -0.001725 0.000006 0.000004 0.000001 0.000027 11 H 0.001393 0.002846 0.000005 -0.000016 0.000015 0.001427 12 F -0.023703 -0.019975 0.003304 -0.000242 -0.000498 -0.003711 13 C 5.537542 0.072040 -0.069233 -0.029325 -0.045492 0.413236 14 C 0.072040 5.339526 0.445036 0.396342 0.415596 -0.026222 15 H -0.069233 0.445036 0.547787 -0.031241 -0.031622 -0.005024 16 H -0.029325 0.396342 -0.031241 0.587442 -0.032820 -0.007464 17 H -0.045492 0.415596 -0.031622 -0.032820 0.576757 0.007429 18 H 0.413236 -0.026222 -0.005024 -0.007464 0.007429 0.571858 19 H 0.377826 -0.039179 0.007394 -0.007861 -0.005817 -0.035101 20 H -0.004111 0.001974 0.000072 0.000009 -0.000205 -0.000101 21 H 0.009661 -0.002871 0.000087 -0.000101 0.000593 -0.000044 19 20 21 1 C -0.000878 0.396510 0.374219 2 Si 0.000971 -0.029344 -0.010530 3 C 0.007533 -0.001297 -0.014184 4 C -0.006347 0.014157 0.013257 5 C -0.001818 -0.015677 -0.035485 6 H 0.000032 -0.001318 -0.012372 7 H 0.000001 -0.008452 0.007517 8 H 0.000171 -0.000140 0.001014 9 H 0.000022 -0.000177 -0.000134 10 H 0.000037 0.000020 -0.000137 11 H 0.000440 0.000007 -0.000176 12 F 0.002381 -0.002605 0.000631 13 C 0.377826 -0.004111 0.009661 14 C -0.039179 0.001974 -0.002871 15 H 0.007394 0.000072 0.000087 16 H -0.007861 0.000009 -0.000101 17 H -0.005817 -0.000205 0.000593 18 H -0.035101 -0.000101 -0.000044 19 H 0.579345 0.000100 -0.000059 20 H 0.000100 0.561072 -0.031833 21 H -0.000059 -0.031833 0.578003 Mulliken charges: 1 1 C -0.717694 2 Si 1.661190 3 C -0.680090 4 C -0.183961 5 C -0.131553 6 H 0.100091 7 H 0.111609 8 H 0.105109 9 H 0.100247 10 H 0.132062 11 H 0.114466 12 F -0.530308 13 C -0.451510 14 C -0.496595 15 H 0.139420 16 H 0.116660 17 H 0.121555 18 H 0.124211 19 H 0.120809 20 H 0.121340 21 H 0.122943 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473412 2 Si 1.661190 3 C -0.433562 4 C 0.021395 5 C 0.080147 12 F -0.530308 13 C -0.206490 14 C -0.118961 APT charges: 1 1 C -0.294390 2 Si 1.580036 3 C -0.291233 4 C 0.115222 5 C 0.120456 6 H -0.059633 7 H -0.039959 8 H -0.044843 9 H -0.054453 10 H -0.019761 11 H -0.002914 12 F -0.695771 13 C -0.275504 14 C 0.091167 15 H -0.007365 16 H -0.047206 17 H -0.014742 18 H -0.026057 19 H -0.013856 20 H -0.008660 21 H -0.010536 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313585 2 Si 1.580036 3 C -0.313908 4 C 0.015926 5 C 0.020864 12 F -0.695771 13 C -0.315417 14 C 0.021855 Electronic spatial extent (au): = 1312.7150 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3902 Y= 0.5033 Z= -1.7648 Tot= 1.8762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2940 YY= -57.8997 ZZ= -60.6636 XY= 0.3522 XZ= -1.9251 YZ= 1.3225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3251 YY= 0.7194 ZZ= -2.0445 XY= 0.3522 XZ= -1.9251 YZ= 1.3225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0350 YYY= -6.4579 ZZZ= 5.0107 XYY= 2.1425 XXY= -3.2480 XXZ= 4.5102 XZZ= -1.2624 YZZ= 2.0630 YYZ= 3.0912 XYZ= 2.4035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7489 YYYY= -363.3614 ZZZZ= -289.0330 XXXY= -7.3263 XXXZ= 4.2500 YYYX= -6.3307 YYYZ= -8.9268 ZZZX= 2.3237 ZZZY= -3.1538 XXYY= -256.1903 XXZZ= -242.1746 YYZZ= -107.1638 XXYZ= -5.0721 YYXZ= 1.6695 ZZXY= 1.3682 N-N= 4.849362219211D+02 E-N=-2.446222113423D+03 KE= 6.240393413708D+02 Exact polarizability: 108.096 0.780 88.520 -0.641 2.804 80.907 Approx polarizability: 132.878 -0.436 124.800 -0.215 0.457 122.117 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073023 0.000029382 -0.000064405 2 14 0.000384254 0.000134900 -0.000218308 3 6 0.000199321 0.000059962 -0.000018482 4 6 0.000024640 -0.000162130 -0.000062631 5 6 -0.000095287 -0.000010071 0.000184195 6 1 0.000009487 0.000007193 0.000000702 7 1 -0.000024492 0.000013209 0.000015129 8 1 0.000033860 -0.000075058 -0.000021317 9 1 -0.000059519 0.000134251 0.000031544 10 1 -0.000075641 0.000015349 -0.000032020 11 1 -0.000042662 -0.000005177 -0.000008775 12 9 -0.000016175 -0.000026881 0.000080274 13 6 -0.001943412 -0.000190340 0.000764627 14 6 0.000784584 -0.000385877 -0.000656792 15 1 -0.000189022 0.000055135 0.000047289 16 1 0.000192950 0.000210440 0.000097854 17 1 -0.000188974 -0.000105297 0.000086944 18 1 0.000563516 0.000249956 -0.000150695 19 1 0.000478762 0.000068776 -0.000086531 20 1 -0.000038802 -0.000001537 0.000006343 21 1 0.000075635 -0.000016185 0.000005056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943412 RMS 0.000329031 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 32 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9409029511 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000080 0.000060 -0.000001 Rot= 1.000000 -0.000018 0.000016 -0.000013 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034846419 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51949465D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.46D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.45D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.59D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 4.83D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10937 -24.64789 -10.17196 -10.17101 -10.16597 Alpha occ. eigenvalues -- -10.16076 -10.15284 -10.15257 -5.27939 -3.64018 Alpha occ. eigenvalues -- -3.63670 -3.63597 -1.16478 -0.80771 -0.76040 Alpha occ. eigenvalues -- -0.71203 -0.65208 -0.62020 -0.57006 -0.51468 Alpha occ. eigenvalues -- -0.47205 -0.46750 -0.44912 -0.44110 -0.43055 Alpha occ. eigenvalues -- -0.41330 -0.40909 -0.39077 -0.37075 -0.36545 Alpha occ. eigenvalues -- -0.35543 -0.35468 -0.34007 -0.33072 -0.28887 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00749 0.00505 0.01400 0.01892 0.03323 Alpha virt. eigenvalues -- 0.03654 0.04072 0.05091 0.05548 0.05893 Alpha virt. eigenvalues -- 0.06263 0.07214 0.08213 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09905 0.10346 0.10760 0.11355 0.11569 Alpha virt. eigenvalues -- 0.11927 0.12462 0.12825 0.13477 0.14437 Alpha virt. eigenvalues -- 0.14672 0.15240 0.15684 0.16242 0.16401 Alpha virt. eigenvalues -- 0.17211 0.18163 0.20090 0.20570 0.20803 Alpha virt. eigenvalues -- 0.21157 0.22853 0.22926 0.24355 0.24916 Alpha virt. eigenvalues -- 0.25705 0.26262 0.26762 0.28080 0.29530 Alpha virt. eigenvalues -- 0.30322 0.30525 0.30946 0.32897 0.33450 Alpha virt. eigenvalues -- 0.33970 0.35545 0.36184 0.36931 0.37650 Alpha virt. eigenvalues -- 0.39802 0.41172 0.42062 0.42245 0.43504 Alpha virt. eigenvalues -- 0.44430 0.46182 0.46724 0.47220 0.48905 Alpha virt. eigenvalues -- 0.51172 0.51334 0.52121 0.54720 0.55198 Alpha virt. eigenvalues -- 0.55730 0.57318 0.58154 0.60243 0.60995 Alpha virt. eigenvalues -- 0.62133 0.63000 0.63686 0.63864 0.65076 Alpha virt. eigenvalues -- 0.66347 0.67066 0.67311 0.70575 0.70849 Alpha virt. eigenvalues -- 0.71899 0.72275 0.73430 0.74226 0.75107 Alpha virt. eigenvalues -- 0.75458 0.76425 0.77432 0.80255 0.80933 Alpha virt. eigenvalues -- 0.83240 0.85786 0.86553 0.88233 0.89318 Alpha virt. eigenvalues -- 0.92268 0.94225 0.95540 0.97468 0.98401 Alpha virt. eigenvalues -- 1.03977 1.05317 1.06640 1.08559 1.08989 Alpha virt. eigenvalues -- 1.13105 1.14695 1.15518 1.18219 1.18949 Alpha virt. eigenvalues -- 1.23392 1.23887 1.25442 1.27059 1.28469 Alpha virt. eigenvalues -- 1.29358 1.31006 1.32956 1.35471 1.36873 Alpha virt. eigenvalues -- 1.38125 1.38570 1.39952 1.43591 1.44082 Alpha virt. eigenvalues -- 1.46157 1.47693 1.48691 1.51030 1.52523 Alpha virt. eigenvalues -- 1.57115 1.65141 1.68273 1.69488 1.72983 Alpha virt. eigenvalues -- 1.73851 1.77991 1.80061 1.80535 1.82441 Alpha virt. eigenvalues -- 1.84271 1.86717 1.87307 1.88349 1.89872 Alpha virt. eigenvalues -- 1.91660 1.93556 1.97732 1.99922 2.02048 Alpha virt. eigenvalues -- 2.02847 2.07559 2.09198 2.11960 2.14107 Alpha virt. eigenvalues -- 2.16180 2.18033 2.19706 2.21554 2.22863 Alpha virt. eigenvalues -- 2.23664 2.25723 2.27154 2.28578 2.30693 Alpha virt. eigenvalues -- 2.32602 2.33654 2.35005 2.37609 2.38687 Alpha virt. eigenvalues -- 2.39603 2.42676 2.43747 2.46457 2.47312 Alpha virt. eigenvalues -- 2.51826 2.56437 2.57212 2.60958 2.64586 Alpha virt. eigenvalues -- 2.70431 2.73785 2.75554 2.76756 2.78096 Alpha virt. eigenvalues -- 2.79982 2.80923 2.81523 2.83458 2.84777 Alpha virt. eigenvalues -- 2.87101 2.90129 2.91205 2.98222 3.03589 Alpha virt. eigenvalues -- 3.12125 3.20705 3.21813 3.23769 3.26791 Alpha virt. eigenvalues -- 3.27714 3.28619 3.29424 3.32944 3.35997 Alpha virt. eigenvalues -- 3.40560 3.41862 3.44069 3.44783 3.47381 Alpha virt. eigenvalues -- 3.49589 3.51075 3.52689 3.54706 3.55512 Alpha virt. eigenvalues -- 3.55933 3.58809 3.60686 3.60863 3.63627 Alpha virt. eigenvalues -- 3.65387 3.65884 3.69937 3.72954 3.73986 Alpha virt. eigenvalues -- 3.80112 3.81726 3.85827 3.90941 3.93699 Alpha virt. eigenvalues -- 4.18903 4.19713 4.21116 4.23282 4.23865 Alpha virt. eigenvalues -- 4.27807 4.31103 4.39582 4.41482 4.42199 Alpha virt. eigenvalues -- 4.46325 5.97259 6.40391 6.43807 6.49434 Alpha virt. eigenvalues -- 9.10153 9.10297 9.23272 9.27099 9.46457 Alpha virt. eigenvalues -- 11.54708 11.66608 11.74067 23.85174 23.89501 Alpha virt. eigenvalues -- 23.96525 23.99484 24.01480 24.04314 66.89349 Alpha virt. eigenvalues -- 141.47503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761477 0.238852 0.014723 -0.054187 0.042526 -0.024141 2 Si 0.238852 11.527567 0.297872 -0.063390 -0.042632 0.001701 3 C 0.014723 0.297872 5.728656 0.093272 -0.067107 0.012192 4 C -0.054187 -0.063390 0.093272 5.300789 0.125526 -0.032600 5 C 0.042526 -0.042632 -0.067107 0.125526 5.382715 0.399099 6 H -0.024141 0.001701 0.012192 -0.032600 0.399099 0.608630 7 H -0.081760 0.018639 -0.009901 -0.049419 0.463851 -0.040324 8 H -0.008273 0.014366 -0.070130 0.453415 -0.054462 -0.008759 9 H 0.018824 0.003656 -0.018754 0.396463 -0.042812 -0.000699 10 H -0.015246 -0.006524 0.400884 -0.056431 0.020217 -0.000147 11 H 0.000961 -0.034222 0.383741 -0.018288 0.013593 -0.000186 12 F 0.049143 0.290680 0.017437 -0.008211 -0.025367 -0.000070 13 C -0.029966 0.266573 -0.077164 0.071050 -0.017290 -0.001005 14 C 0.042935 -0.112668 -0.003717 0.004157 -0.016733 -0.000151 15 H -0.001440 -0.002714 -0.000612 -0.000460 -0.000463 0.000001 16 H 0.000494 0.006988 0.000724 0.000303 -0.000075 -0.000000 17 H -0.005045 0.000221 -0.002018 -0.000481 0.001962 0.000007 18 H -0.000498 -0.031101 -0.010935 0.001066 0.001483 0.000008 19 H -0.000918 0.001707 0.007463 -0.006319 -0.001719 0.000031 20 H 0.396409 -0.029251 -0.001270 0.014145 -0.015649 -0.001319 21 H 0.373780 -0.010466 -0.014404 0.013499 -0.035414 -0.012364 7 8 9 10 11 12 1 C -0.081760 -0.008273 0.018824 -0.015246 0.000961 0.049143 2 Si 0.018639 0.014366 0.003656 -0.006524 -0.034222 0.290680 3 C -0.009901 -0.070130 -0.018754 0.400884 0.383741 0.017437 4 C -0.049419 0.453415 0.396463 -0.056431 -0.018288 -0.008211 5 C 0.463851 -0.054462 -0.042812 0.020217 0.013593 -0.025367 6 H -0.040324 -0.008759 -0.000699 -0.000147 -0.000186 -0.000070 7 H 0.587977 0.007956 -0.007834 0.000815 -0.000245 -0.000650 8 H 0.007956 0.604635 -0.040339 0.007628 -0.010820 -0.000155 9 H -0.007834 -0.040339 0.604964 -0.011538 -0.000669 -0.000045 10 H 0.000815 0.007628 -0.011538 0.563176 -0.030100 -0.001560 11 H -0.000245 -0.010820 -0.000669 -0.030100 0.575142 0.000665 12 F -0.000650 -0.000155 -0.000045 -0.001560 0.000665 9.253130 13 C 0.000851 -0.001134 -0.001449 -0.001299 0.001542 -0.023307 14 C -0.000692 -0.000122 0.000347 -0.001704 0.002801 -0.020396 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003291 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000227 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000518 18 H 0.000003 0.000057 -0.000001 0.000031 0.001391 -0.003734 19 H 0.000000 0.000171 0.000021 0.000038 0.000426 0.002352 20 H -0.008449 -0.000139 -0.000179 0.000020 0.000007 -0.002596 21 H 0.007508 0.001010 -0.000134 -0.000135 -0.000177 0.000629 13 14 15 16 17 18 1 C -0.029966 0.042935 -0.001440 0.000494 -0.005045 -0.000498 2 Si 0.266573 -0.112668 -0.002714 0.006988 0.000221 -0.031101 3 C -0.077164 -0.003717 -0.000612 0.000724 -0.002018 -0.010935 4 C 0.071050 0.004157 -0.000460 0.000303 -0.000481 0.001066 5 C -0.017290 -0.016733 -0.000463 -0.000075 0.001962 0.001483 6 H -0.001005 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000851 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001134 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001299 -0.001704 0.000006 0.000004 0.000001 0.000031 11 H 0.001542 0.002801 0.000005 -0.000015 0.000015 0.001391 12 F -0.023307 -0.020396 0.003291 -0.000227 -0.000518 -0.003734 13 C 5.538332 0.073541 -0.069414 -0.028231 -0.046092 0.413566 14 C 0.073541 5.339339 0.444879 0.396215 0.415686 -0.027315 15 H -0.069414 0.444879 0.548158 -0.031068 -0.031901 -0.005167 16 H -0.028231 0.396215 -0.031068 0.586361 -0.032683 -0.007412 17 H -0.046092 0.415686 -0.031901 -0.032683 0.577525 0.007548 18 H 0.413566 -0.027315 -0.005167 -0.007412 0.007548 0.572644 19 H 0.377972 -0.040090 0.007454 -0.007788 -0.005951 -0.035329 20 H -0.004236 0.001969 0.000073 0.000008 -0.000201 -0.000099 21 H 0.009983 -0.002957 0.000085 -0.000099 0.000595 -0.000048 19 20 21 1 C -0.000918 0.396409 0.373780 2 Si 0.001707 -0.029251 -0.010466 3 C 0.007463 -0.001270 -0.014404 4 C -0.006319 0.014145 0.013499 5 C -0.001719 -0.015649 -0.035414 6 H 0.000031 -0.001319 -0.012364 7 H 0.000000 -0.008449 0.007508 8 H 0.000171 -0.000139 0.001010 9 H 0.000021 -0.000179 -0.000134 10 H 0.000038 0.000020 -0.000135 11 H 0.000426 0.000007 -0.000177 12 F 0.002352 -0.002596 0.000629 13 C 0.377972 -0.004236 0.009983 14 C -0.040090 0.001969 -0.002957 15 H 0.007454 0.000073 0.000085 16 H -0.007788 0.000008 -0.000099 17 H -0.005951 -0.000201 0.000595 18 H -0.035329 -0.000099 -0.000048 19 H 0.579909 0.000101 -0.000074 20 H 0.000101 0.561041 -0.031798 21 H -0.000074 -0.031798 0.577962 Mulliken charges: 1 1 C -0.718648 2 Si 1.664146 3 C -0.680951 4 C -0.183898 5 C -0.131250 6 H 0.100096 7 H 0.111666 8 H 0.105083 9 H 0.100177 10 H 0.131864 11 H 0.114432 12 F -0.530490 13 C -0.452822 14 C -0.495323 15 H 0.139280 16 H 0.116502 17 H 0.121314 18 H 0.123843 19 H 0.120546 20 H 0.121413 21 H 0.123021 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474215 2 Si 1.664146 3 C -0.434655 4 C 0.021363 5 C 0.080512 12 F -0.530490 13 C -0.208434 14 C -0.118227 APT charges: 1 1 C -0.293959 2 Si 1.582285 3 C -0.291143 4 C 0.115305 5 C 0.120470 6 H -0.059592 7 H -0.039893 8 H -0.044861 9 H -0.054511 10 H -0.019790 11 H -0.002915 12 F -0.695530 13 C -0.278148 14 C 0.091110 15 H -0.007908 16 H -0.046294 17 H -0.015597 18 H -0.026066 19 H -0.013812 20 H -0.008665 21 H -0.010487 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313110 2 Si 1.582285 3 C -0.313847 4 C 0.015933 5 C 0.020985 12 F -0.695530 13 C -0.318026 14 C 0.021310 Electronic spatial extent (au): = 1312.7915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3853 Y= 0.5054 Z= -1.7689 Tot= 1.8796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2539 YY= -57.9258 ZZ= -60.6495 XY= 0.3379 XZ= -1.9664 YZ= 1.3264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3559 YY= 0.6839 ZZ= -2.0398 XY= 0.3379 XZ= -1.9664 YZ= 1.3264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1436 YYY= -6.4767 ZZZ= 4.9757 XYY= 2.0976 XXY= -3.2924 XXZ= 4.3743 XZZ= -1.2070 YZZ= 2.0527 YYZ= 3.1000 XYZ= 2.4069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1035 YYYY= -363.4181 ZZZZ= -288.9232 XXXY= -7.4674 XXXZ= 3.6810 YYYX= -6.4174 YYYZ= -8.9077 ZZZX= 2.2162 ZZZY= -3.1352 XXYY= -256.2922 XXZZ= -242.0204 YYZZ= -107.1482 XXYZ= -5.0429 YYXZ= 1.6721 ZZXY= 1.3485 N-N= 4.849409029511D+02 E-N=-2.446230605147D+03 KE= 6.240394489396D+02 Exact polarizability: 108.057 0.778 88.500 -0.626 2.808 80.894 Approx polarizability: 132.820 -0.456 124.755 -0.205 0.466 122.088 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072578 -0.000030241 0.000064664 2 14 -0.000387575 -0.000135190 0.000221017 3 6 -0.000198925 -0.000059939 0.000016742 4 6 -0.000024564 0.000161434 0.000062785 5 6 0.000094167 0.000009483 -0.000183882 6 1 -0.000009810 -0.000008613 -0.000000039 7 1 0.000024335 -0.000014868 -0.000015721 8 1 -0.000033485 0.000075339 0.000020467 9 1 0.000060116 -0.000135107 -0.000032696 10 1 0.000076341 -0.000016485 0.000030757 11 1 0.000043642 0.000005392 0.000007397 12 9 0.000016117 0.000026103 -0.000080621 13 6 0.001947189 0.000170569 -0.000785255 14 6 -0.000780187 0.000393168 0.000662491 15 1 0.000188610 -0.000054068 -0.000049170 16 1 -0.000193472 -0.000207156 -0.000095371 17 1 0.000189897 0.000103859 -0.000086187 18 1 -0.000569953 -0.000231900 0.000152403 19 1 -0.000476615 -0.000069004 0.000099043 20 1 0.000037945 0.000000917 -0.000004804 21 1 -0.000076352 0.000016307 -0.000004019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947189 RMS 0.000330166 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 32 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9476680182 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000169 -0.000029 0.000028 Rot= 1.000000 -0.000009 0.000001 -0.000007 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034846284 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51884558D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.21D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.91D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.46D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 5.02D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.32D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10924 -24.64790 -10.17198 -10.17098 -10.16598 Alpha occ. eigenvalues -- -10.16079 -10.15282 -10.15263 -5.27925 -3.64003 Alpha occ. eigenvalues -- -3.63656 -3.63583 -1.16483 -0.80790 -0.76043 Alpha occ. eigenvalues -- -0.71204 -0.65211 -0.62025 -0.57014 -0.51458 Alpha occ. eigenvalues -- -0.47211 -0.46772 -0.44921 -0.44096 -0.43049 Alpha occ. eigenvalues -- -0.41328 -0.40907 -0.39075 -0.37107 -0.36571 Alpha occ. eigenvalues -- -0.35559 -0.35469 -0.34076 -0.33061 -0.28823 Alpha occ. eigenvalues -- -0.28322 Alpha virt. eigenvalues -- -0.00750 0.00512 0.01397 0.01889 0.03329 Alpha virt. eigenvalues -- 0.03668 0.04072 0.05092 0.05548 0.05895 Alpha virt. eigenvalues -- 0.06266 0.07219 0.08212 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09912 0.10348 0.10767 0.11364 0.11570 Alpha virt. eigenvalues -- 0.11926 0.12466 0.12824 0.13471 0.14435 Alpha virt. eigenvalues -- 0.14667 0.15237 0.15679 0.16234 0.16396 Alpha virt. eigenvalues -- 0.17196 0.18167 0.20063 0.20546 0.20794 Alpha virt. eigenvalues -- 0.21179 0.22862 0.22935 0.24334 0.24951 Alpha virt. eigenvalues -- 0.25703 0.26267 0.26764 0.28103 0.29531 Alpha virt. eigenvalues -- 0.30314 0.30512 0.30940 0.32906 0.33454 Alpha virt. eigenvalues -- 0.33970 0.35529 0.36189 0.36945 0.37654 Alpha virt. eigenvalues -- 0.39802 0.41182 0.42068 0.42229 0.43472 Alpha virt. eigenvalues -- 0.44421 0.46196 0.46702 0.47213 0.48910 Alpha virt. eigenvalues -- 0.51188 0.51340 0.52156 0.54726 0.55189 Alpha virt. eigenvalues -- 0.55717 0.57313 0.58158 0.60218 0.60997 Alpha virt. eigenvalues -- 0.62152 0.62995 0.63694 0.63840 0.65078 Alpha virt. eigenvalues -- 0.66356 0.67079 0.67315 0.70570 0.70842 Alpha virt. eigenvalues -- 0.71869 0.72308 0.73402 0.74252 0.75117 Alpha virt. eigenvalues -- 0.75463 0.76399 0.77443 0.80272 0.80923 Alpha virt. eigenvalues -- 0.83230 0.85841 0.86599 0.88237 0.89260 Alpha virt. eigenvalues -- 0.92230 0.94102 0.95487 0.97470 0.98380 Alpha virt. eigenvalues -- 1.04043 1.05303 1.06680 1.08614 1.09046 Alpha virt. eigenvalues -- 1.13141 1.14736 1.15495 1.18238 1.18951 Alpha virt. eigenvalues -- 1.23334 1.23896 1.25386 1.27062 1.28438 Alpha virt. eigenvalues -- 1.29389 1.31046 1.32950 1.35480 1.36864 Alpha virt. eigenvalues -- 1.38148 1.38596 1.39974 1.43562 1.44093 Alpha virt. eigenvalues -- 1.46126 1.47702 1.48668 1.51019 1.52519 Alpha virt. eigenvalues -- 1.57135 1.65121 1.68322 1.69485 1.72987 Alpha virt. eigenvalues -- 1.73780 1.77967 1.80048 1.80567 1.82371 Alpha virt. eigenvalues -- 1.84285 1.86683 1.87238 1.88387 1.89825 Alpha virt. eigenvalues -- 1.91639 1.93630 1.98042 1.99898 2.02178 Alpha virt. eigenvalues -- 2.02974 2.07639 2.09225 2.12020 2.14115 Alpha virt. eigenvalues -- 2.16135 2.18083 2.19685 2.21531 2.22787 Alpha virt. eigenvalues -- 2.23663 2.25807 2.27072 2.28567 2.30668 Alpha virt. eigenvalues -- 2.32590 2.33645 2.35005 2.37595 2.38601 Alpha virt. eigenvalues -- 2.39620 2.42681 2.43683 2.46535 2.47314 Alpha virt. eigenvalues -- 2.51849 2.56449 2.57200 2.60941 2.64482 Alpha virt. eigenvalues -- 2.70418 2.73813 2.75537 2.76783 2.78099 Alpha virt. eigenvalues -- 2.80020 2.80982 2.81556 2.83502 2.84862 Alpha virt. eigenvalues -- 2.87165 2.90152 2.91171 2.98265 3.03552 Alpha virt. eigenvalues -- 3.12018 3.20660 3.21742 3.23713 3.26729 Alpha virt. eigenvalues -- 3.27662 3.28648 3.29455 3.32885 3.35982 Alpha virt. eigenvalues -- 3.40557 3.41901 3.44023 3.44744 3.47426 Alpha virt. eigenvalues -- 3.49522 3.51027 3.52586 3.54731 3.55475 Alpha virt. eigenvalues -- 3.55907 3.58806 3.60677 3.60825 3.63635 Alpha virt. eigenvalues -- 3.65346 3.65834 3.69962 3.72952 3.73877 Alpha virt. eigenvalues -- 3.80024 3.81724 3.85887 3.90919 3.93766 Alpha virt. eigenvalues -- 4.18896 4.19725 4.21146 4.23246 4.23810 Alpha virt. eigenvalues -- 4.27775 4.31039 4.39712 4.41634 4.42274 Alpha virt. eigenvalues -- 4.46632 5.97177 6.40383 6.43802 6.49425 Alpha virt. eigenvalues -- 9.10147 9.10293 9.23256 9.27062 9.46474 Alpha virt. eigenvalues -- 11.54673 11.66564 11.74029 23.85236 23.89525 Alpha virt. eigenvalues -- 23.96551 23.99475 24.01476 24.04387 66.89336 Alpha virt. eigenvalues -- 141.47399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760900 0.239115 0.012846 -0.051801 0.041595 -0.024963 2 Si 0.239115 11.530364 0.298468 -0.064329 -0.042709 0.001746 3 C 0.012846 0.298468 5.730629 0.092520 -0.066516 0.012104 4 C -0.051801 -0.064329 0.092520 5.301831 0.124139 -0.032369 5 C 0.041595 -0.042709 -0.066516 0.124139 5.384281 0.399688 6 H -0.024963 0.001746 0.012104 -0.032369 0.399688 0.608567 7 H -0.081564 0.018643 -0.009616 -0.050070 0.463746 -0.040258 8 H -0.008077 0.014336 -0.069656 0.453203 -0.055059 -0.008796 9 H 0.018682 0.003673 -0.019774 0.396860 -0.042236 -0.000708 10 H -0.015117 -0.006770 0.400965 -0.056369 0.020249 -0.000147 11 H 0.000961 -0.034339 0.383400 -0.017821 0.013549 -0.000184 12 F 0.049149 0.290423 0.016982 -0.007961 -0.025431 -0.000070 13 C -0.029985 0.267408 -0.077455 0.071012 -0.017138 -0.001001 14 C 0.043098 -0.112785 -0.003648 0.004199 -0.016944 -0.000155 15 H -0.001439 -0.002844 -0.000624 -0.000456 -0.000470 0.000001 16 H 0.000498 0.007061 0.000727 0.000303 -0.000073 -0.000000 17 H -0.005009 0.000131 -0.001997 -0.000491 0.001963 0.000007 18 H -0.000464 -0.031354 -0.010924 0.001018 0.001532 0.000008 19 H -0.000891 0.001314 0.007434 -0.006263 -0.001766 0.000031 20 H 0.396386 -0.029347 -0.001191 0.014003 -0.015345 -0.001326 21 H 0.374010 -0.010625 -0.014221 0.013324 -0.035388 -0.012395 7 8 9 10 11 12 1 C -0.081564 -0.008077 0.018682 -0.015117 0.000961 0.049149 2 Si 0.018643 0.014336 0.003673 -0.006770 -0.034339 0.290423 3 C -0.009616 -0.069656 -0.019774 0.400965 0.383400 0.016982 4 C -0.050070 0.453203 0.396860 -0.056369 -0.017821 -0.007961 5 C 0.463746 -0.055059 -0.042236 0.020249 0.013549 -0.025431 6 H -0.040258 -0.008796 -0.000708 -0.000147 -0.000184 -0.000070 7 H 0.588150 0.008024 -0.007844 0.000817 -0.000247 -0.000652 8 H 0.008024 0.604618 -0.040292 0.007573 -0.010744 -0.000153 9 H -0.007844 -0.040292 0.604932 -0.011553 -0.000672 -0.000047 10 H 0.000817 0.007573 -0.011553 0.562662 -0.030012 -0.001494 11 H -0.000247 -0.010744 -0.000672 -0.030012 0.574847 0.000664 12 F -0.000652 -0.000153 -0.000047 -0.001494 0.000664 9.253171 13 C 0.000835 -0.001140 -0.001445 -0.001312 0.001532 -0.023307 14 C -0.000691 -0.000122 0.000351 -0.001730 0.002838 -0.020238 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003299 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000029 0.001413 -0.003730 19 H 0.000001 0.000168 0.000021 0.000038 0.000431 0.002362 20 H -0.008416 -0.000141 -0.000175 0.000018 0.000006 -0.002593 21 H 0.007506 0.001022 -0.000134 -0.000138 -0.000178 0.000629 13 14 15 16 17 18 1 C -0.029985 0.043098 -0.001439 0.000498 -0.005009 -0.000464 2 Si 0.267408 -0.112785 -0.002844 0.007061 0.000131 -0.031354 3 C -0.077455 -0.003648 -0.000624 0.000727 -0.001997 -0.010924 4 C 0.071012 0.004199 -0.000456 0.000303 -0.000491 0.001018 5 C -0.017138 -0.016944 -0.000470 -0.000073 0.001963 0.001532 6 H -0.001001 -0.000155 0.000001 -0.000000 0.000007 0.000008 7 H 0.000835 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001140 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001445 0.000351 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001312 -0.001730 0.000006 0.000004 0.000001 0.000029 11 H 0.001532 0.002838 0.000005 -0.000015 0.000015 0.001413 12 F -0.023307 -0.020238 0.003299 -0.000234 -0.000510 -0.003730 13 C 5.538856 0.072482 -0.069454 -0.028668 -0.045726 0.413304 14 C 0.072482 5.339973 0.445020 0.396245 0.415575 -0.026791 15 H -0.069454 0.445020 0.548059 -0.031151 -0.031788 -0.005105 16 H -0.028668 0.396245 -0.031151 0.586823 -0.032735 -0.007430 17 H -0.045726 0.415575 -0.031788 -0.032735 0.577156 0.007486 18 H 0.413304 -0.026791 -0.005105 -0.007430 0.007486 0.572362 19 H 0.378093 -0.039806 0.007439 -0.007826 -0.005897 -0.035235 20 H -0.004202 0.001967 0.000073 0.000009 -0.000205 -0.000101 21 H 0.009805 -0.002900 0.000086 -0.000100 0.000593 -0.000047 19 20 21 1 C -0.000891 0.396386 0.374010 2 Si 0.001314 -0.029347 -0.010625 3 C 0.007434 -0.001191 -0.014221 4 C -0.006263 0.014003 0.013324 5 C -0.001766 -0.015345 -0.035388 6 H 0.000031 -0.001326 -0.012395 7 H 0.000001 -0.008416 0.007506 8 H 0.000168 -0.000141 0.001022 9 H 0.000021 -0.000175 -0.000134 10 H 0.000038 0.000018 -0.000138 11 H 0.000431 0.000006 -0.000178 12 F 0.002362 -0.002593 0.000629 13 C 0.378093 -0.004202 0.009805 14 C -0.039806 0.001967 -0.002900 15 H 0.007439 0.000073 0.000086 16 H -0.007826 0.000009 -0.000100 17 H -0.005897 -0.000205 0.000593 18 H -0.035235 -0.000101 -0.000047 19 H 0.579635 0.000101 -0.000065 20 H 0.000101 0.560689 -0.031755 21 H -0.000065 -0.031755 0.577876 Mulliken charges: 1 1 C -0.717929 2 Si 1.662420 3 C -0.680454 4 C -0.184481 5 C -0.131667 6 H 0.100219 7 H 0.111625 8 H 0.105167 9 H 0.100360 10 H 0.132280 11 H 0.114551 12 F -0.530259 13 C -0.452495 14 C -0.495939 15 H 0.139337 16 H 0.116565 17 H 0.121413 18 H 0.123970 19 H 0.120683 20 H 0.121545 21 H 0.123093 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473292 2 Si 1.662420 3 C -0.433624 4 C 0.021046 5 C 0.080176 12 F -0.530259 13 C -0.207843 14 C -0.118625 APT charges: 1 1 C -0.293717 2 Si 1.580197 3 C -0.290632 4 C 0.115224 5 C 0.120448 6 H -0.059437 7 H -0.039902 8 H -0.044745 9 H -0.054306 10 H -0.019813 11 H -0.002802 12 F -0.695678 13 C -0.277199 14 C 0.091117 15 H -0.007746 16 H -0.046721 17 H -0.015197 18 H -0.026108 19 H -0.013818 20 H -0.008559 21 H -0.010607 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312883 2 Si 1.580197 3 C -0.313247 4 C 0.016173 5 C 0.021109 12 F -0.695678 13 C -0.317125 14 C 0.021453 Electronic spatial extent (au): = 1312.6899 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3837 Y= 0.5033 Z= -1.7658 Tot= 1.8758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2898 YY= -57.9073 ZZ= -60.6561 XY= 0.3472 XZ= -1.9473 YZ= 1.3200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3280 YY= 0.7104 ZZ= -2.0384 XY= 0.3472 XZ= -1.9473 YZ= 1.3200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1449 YYY= -6.4690 ZZZ= 4.9933 XYY= 2.1148 XXY= -3.2833 XXZ= 4.4254 XZZ= -1.2292 YZZ= 2.0599 YYZ= 3.0972 XYZ= 2.4142 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6433 YYYY= -363.4872 ZZZZ= -288.9412 XXXY= -7.3308 XXXZ= 3.9132 YYYX= -6.4468 YYYZ= -8.9097 ZZZX= 2.2655 ZZZY= -3.1493 XXYY= -256.2003 XXZZ= -242.0599 YYZZ= -107.1564 XXYZ= -5.0401 YYXZ= 1.6780 ZZXY= 1.3505 N-N= 4.849476680182D+02 E-N=-2.446245002540D+03 KE= 6.240404098814D+02 Exact polarizability: 108.070 0.793 88.539 -0.630 2.797 80.889 Approx polarizability: 132.842 -0.420 124.842 -0.201 0.438 122.083 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000695355 -0.000651850 -0.000116610 2 14 -0.000386367 0.000068447 -0.000160001 3 6 0.001119364 0.000420566 0.000216914 4 6 -0.000110177 -0.000656827 -0.000580689 5 6 -0.000094503 0.000525783 0.000807997 6 1 -0.000301865 -0.000268729 -0.000156324 7 1 0.000028272 0.000130754 0.000109387 8 1 0.000107540 -0.000293431 -0.000113409 9 1 -0.000253443 0.000541553 0.000102531 10 1 -0.000299541 0.000020508 -0.000158430 11 1 -0.000260322 -0.000001742 -0.000043567 12 9 0.000040749 -0.000025195 0.000069125 13 6 0.000327638 0.000126948 -0.000186152 14 6 -0.000050065 -0.000071888 0.000202709 15 1 0.000044799 0.000022261 0.000007371 16 1 -0.000040820 -0.000013677 -0.000032305 17 1 -0.000002739 -0.000005934 -0.000039571 18 1 -0.000014709 -0.000003071 0.000026817 19 1 -0.000150366 -0.000056659 0.000016634 20 1 -0.000285616 0.000094821 -0.000021486 21 1 -0.000113183 0.000097362 0.000049059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119364 RMS 0.000296605 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 33 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9294282937 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000169 0.000029 -0.000028 Rot= 1.000000 0.000009 -0.000001 0.000007 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034846279 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51437487D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.83D-07 4.54D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-13 5.07D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10936 -24.64784 -10.17197 -10.17102 -10.16598 Alpha occ. eigenvalues -- -10.16084 -10.15278 -10.15258 -5.27937 -3.64016 Alpha occ. eigenvalues -- -3.63668 -3.63596 -1.16472 -0.80758 -0.76045 Alpha occ. eigenvalues -- -0.71203 -0.65209 -0.62028 -0.56999 -0.51462 Alpha occ. eigenvalues -- -0.47202 -0.46731 -0.44927 -0.44085 -0.43056 Alpha occ. eigenvalues -- -0.41332 -0.40901 -0.39098 -0.37094 -0.36558 Alpha occ. eigenvalues -- -0.35567 -0.35476 -0.33940 -0.33076 -0.28832 Alpha occ. eigenvalues -- -0.28422 Alpha virt. eigenvalues -- -0.00748 0.00506 0.01397 0.01891 0.03322 Alpha virt. eigenvalues -- 0.03646 0.04072 0.05096 0.05547 0.05893 Alpha virt. eigenvalues -- 0.06266 0.07216 0.08217 0.08563 0.08831 Alpha virt. eigenvalues -- 0.09912 0.10345 0.10755 0.11360 0.11569 Alpha virt. eigenvalues -- 0.11920 0.12471 0.12822 0.13474 0.14441 Alpha virt. eigenvalues -- 0.14677 0.15243 0.15692 0.16229 0.16393 Alpha virt. eigenvalues -- 0.17199 0.18168 0.20097 0.20549 0.20817 Alpha virt. eigenvalues -- 0.21141 0.22848 0.22948 0.24367 0.24911 Alpha virt. eigenvalues -- 0.25713 0.26257 0.26754 0.28059 0.29516 Alpha virt. eigenvalues -- 0.30329 0.30515 0.30916 0.32892 0.33452 Alpha virt. eigenvalues -- 0.33968 0.35524 0.36194 0.36939 0.37662 Alpha virt. eigenvalues -- 0.39792 0.41172 0.42054 0.42240 0.43530 Alpha virt. eigenvalues -- 0.44430 0.46180 0.46719 0.47217 0.48896 Alpha virt. eigenvalues -- 0.51216 0.51351 0.52108 0.54715 0.55189 Alpha virt. eigenvalues -- 0.55735 0.57278 0.58143 0.60261 0.60985 Alpha virt. eigenvalues -- 0.62154 0.62999 0.63671 0.63881 0.65068 Alpha virt. eigenvalues -- 0.66330 0.67074 0.67325 0.70529 0.70852 Alpha virt. eigenvalues -- 0.71931 0.72286 0.73428 0.74234 0.75118 Alpha virt. eigenvalues -- 0.75424 0.76415 0.77447 0.80254 0.80942 Alpha virt. eigenvalues -- 0.83212 0.85844 0.86575 0.88219 0.89285 Alpha virt. eigenvalues -- 0.92254 0.94041 0.95582 0.97458 0.98468 Alpha virt. eigenvalues -- 1.03972 1.05378 1.06655 1.08513 1.09038 Alpha virt. eigenvalues -- 1.13107 1.14702 1.15559 1.18218 1.18948 Alpha virt. eigenvalues -- 1.23303 1.23887 1.25507 1.27060 1.28443 Alpha virt. eigenvalues -- 1.29347 1.31107 1.32942 1.35470 1.36883 Alpha virt. eigenvalues -- 1.38130 1.38556 1.39942 1.43551 1.44072 Alpha virt. eigenvalues -- 1.46140 1.47666 1.48686 1.51051 1.52498 Alpha virt. eigenvalues -- 1.57114 1.65099 1.68261 1.69479 1.72940 Alpha virt. eigenvalues -- 1.73784 1.77935 1.80001 1.80512 1.82481 Alpha virt. eigenvalues -- 1.84295 1.86693 1.87310 1.88354 1.89939 Alpha virt. eigenvalues -- 1.91724 1.93496 1.98003 1.99870 2.01954 Alpha virt. eigenvalues -- 2.02848 2.07566 2.09189 2.11984 2.14050 Alpha virt. eigenvalues -- 2.16161 2.18124 2.19679 2.21567 2.22912 Alpha virt. eigenvalues -- 2.23728 2.25696 2.27223 2.28591 2.30715 Alpha virt. eigenvalues -- 2.32569 2.33643 2.35012 2.37566 2.38665 Alpha virt. eigenvalues -- 2.39585 2.42708 2.43716 2.46478 2.47283 Alpha virt. eigenvalues -- 2.51766 2.56375 2.57188 2.60857 2.64455 Alpha virt. eigenvalues -- 2.70409 2.73776 2.75554 2.76768 2.78119 Alpha virt. eigenvalues -- 2.80004 2.80911 2.81528 2.83463 2.84803 Alpha virt. eigenvalues -- 2.87064 2.90088 2.91251 2.98186 3.03648 Alpha virt. eigenvalues -- 3.12041 3.20625 3.21871 3.23699 3.26817 Alpha virt. eigenvalues -- 3.27623 3.28695 3.29462 3.32941 3.35961 Alpha virt. eigenvalues -- 3.40629 3.41868 3.44015 3.44719 3.47393 Alpha virt. eigenvalues -- 3.49611 3.51128 3.52617 3.54709 3.55475 Alpha virt. eigenvalues -- 3.55935 3.58740 3.60688 3.60888 3.63571 Alpha virt. eigenvalues -- 3.65352 3.65892 3.69874 3.72944 3.74037 Alpha virt. eigenvalues -- 3.80150 3.81740 3.85846 3.90934 3.93725 Alpha virt. eigenvalues -- 4.18907 4.19699 4.21142 4.23230 4.23783 Alpha virt. eigenvalues -- 4.27830 4.31142 4.39626 4.41638 4.42134 Alpha virt. eigenvalues -- 4.46106 5.97278 6.40398 6.43811 6.49445 Alpha virt. eigenvalues -- 9.10156 9.10299 9.23284 9.27075 9.46459 Alpha virt. eigenvalues -- 11.54752 11.66556 11.74051 23.85129 23.89541 Alpha virt. eigenvalues -- 23.96499 23.99482 24.01468 24.04259 66.89353 Alpha virt. eigenvalues -- 141.47522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761341 0.238366 0.015495 -0.055643 0.042901 -0.023435 2 Si 0.238366 11.528206 0.296970 -0.062216 -0.042934 0.001732 3 C 0.015495 0.296970 5.728606 0.093069 -0.067462 0.012215 4 C -0.055643 -0.062216 0.093069 5.300431 0.126539 -0.032871 5 C 0.042901 -0.042934 -0.067462 0.126539 5.382074 0.398615 6 H -0.023435 0.001732 0.012215 -0.032871 0.398615 0.608714 7 H -0.081939 0.018600 -0.010016 -0.049004 0.463990 -0.040359 8 H -0.008393 0.014282 -0.070390 0.453590 -0.054038 -0.008742 9 H 0.018869 0.003663 -0.017999 0.395965 -0.043011 -0.000689 10 H -0.015370 -0.006412 0.400652 -0.056193 0.020167 -0.000147 11 H 0.000948 -0.034085 0.383994 -0.018690 0.013656 -0.000187 12 F 0.049337 0.290512 0.017623 -0.008414 -0.025310 -0.000069 13 C -0.030130 0.268569 -0.077358 0.071038 -0.017114 -0.000995 14 C 0.042963 -0.112707 -0.003813 0.004050 -0.016607 -0.000149 15 H -0.001453 -0.002859 -0.000618 -0.000460 -0.000465 0.000001 16 H 0.000500 0.007068 0.000730 0.000310 -0.000080 -0.000000 17 H -0.005034 0.000095 -0.002006 -0.000487 0.001962 0.000007 18 H -0.000530 -0.031504 -0.010917 0.001049 0.001524 0.000008 19 H -0.000905 0.001364 0.007559 -0.006402 -0.001771 0.000031 20 H 0.396531 -0.029246 -0.001378 0.014304 -0.015989 -0.001311 21 H 0.373992 -0.010372 -0.014366 0.013429 -0.035508 -0.012341 7 8 9 10 11 12 1 C -0.081939 -0.008393 0.018869 -0.015370 0.000948 0.049337 2 Si 0.018600 0.014282 0.003663 -0.006412 -0.034085 0.290512 3 C -0.010016 -0.070390 -0.017999 0.400652 0.383994 0.017623 4 C -0.049004 0.453590 0.395965 -0.056193 -0.018690 -0.008414 5 C 0.463990 -0.054038 -0.043011 0.020167 0.013656 -0.025310 6 H -0.040359 -0.008742 -0.000689 -0.000147 -0.000187 -0.000069 7 H 0.587876 0.007909 -0.007824 0.000811 -0.000244 -0.000650 8 H 0.007909 0.604625 -0.040370 0.007654 -0.010867 -0.000155 9 H -0.007824 -0.040370 0.604971 -0.011527 -0.000666 -0.000044 10 H 0.000811 0.007654 -0.011527 0.563420 -0.030167 -0.001599 11 H -0.000244 -0.010867 -0.000666 -0.030167 0.575394 0.000675 12 F -0.000650 -0.000155 -0.000044 -0.001599 0.000675 9.253232 13 C 0.000844 -0.001116 -0.001462 -0.001206 0.001403 -0.023696 14 C -0.000694 -0.000122 0.000344 -0.001699 0.002808 -0.020135 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003295 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000029 0.001404 -0.003715 19 H 0.000000 0.000174 0.000022 0.000037 0.000435 0.002370 20 H -0.008485 -0.000138 -0.000182 0.000022 0.000008 -0.002607 21 H 0.007518 0.001003 -0.000134 -0.000135 -0.000175 0.000631 13 14 15 16 17 18 1 C -0.030130 0.042963 -0.001453 0.000500 -0.005034 -0.000530 2 Si 0.268569 -0.112707 -0.002859 0.007068 0.000095 -0.031504 3 C -0.077358 -0.003813 -0.000618 0.000730 -0.002006 -0.010917 4 C 0.071038 0.004050 -0.000460 0.000310 -0.000487 0.001049 5 C -0.017114 -0.016607 -0.000465 -0.000080 0.001962 0.001524 6 H -0.000995 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000844 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001116 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001462 0.000344 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001206 -0.001699 0.000006 0.000004 0.000001 0.000029 11 H 0.001403 0.002808 0.000005 -0.000015 0.000015 0.001404 12 F -0.023696 -0.020135 0.003295 -0.000235 -0.000507 -0.003715 13 C 5.536964 0.073097 -0.069199 -0.028876 -0.045855 0.413508 14 C 0.073097 5.338873 0.444902 0.396311 0.415703 -0.026745 15 H -0.069199 0.444902 0.547887 -0.031159 -0.031734 -0.005085 16 H -0.028876 0.396311 -0.031159 0.586981 -0.032768 -0.007446 17 H -0.045855 0.415703 -0.031734 -0.032768 0.577125 0.007491 18 H 0.413508 -0.026745 -0.005085 -0.007446 0.007491 0.572135 19 H 0.377705 -0.039458 0.007409 -0.007823 -0.005870 -0.035192 20 H -0.004145 0.001975 0.000072 0.000009 -0.000202 -0.000100 21 H 0.009839 -0.002929 0.000086 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000905 0.396531 0.373992 2 Si 0.001364 -0.029246 -0.010372 3 C 0.007559 -0.001378 -0.014366 4 C -0.006402 0.014304 0.013429 5 C -0.001771 -0.015989 -0.035508 6 H 0.000031 -0.001311 -0.012341 7 H 0.000000 -0.008485 0.007518 8 H 0.000174 -0.000138 0.001003 9 H 0.000022 -0.000182 -0.000134 10 H 0.000037 0.000022 -0.000135 11 H 0.000435 0.000008 -0.000175 12 F 0.002370 -0.002607 0.000631 13 C 0.377705 -0.004145 0.009839 14 C -0.039458 0.001975 -0.002929 15 H 0.007409 0.000072 0.000086 16 H -0.007823 0.000009 -0.000100 17 H -0.005870 -0.000202 0.000594 18 H -0.035192 -0.000100 -0.000046 19 H 0.579619 0.000100 -0.000068 20 H 0.000100 0.561425 -0.031876 21 H -0.000068 -0.031876 0.578086 Mulliken charges: 1 1 C -0.718411 2 Si 1.662910 3 C -0.680591 4 C -0.183395 5 C -0.131142 6 H 0.099973 7 H 0.111653 8 H 0.105027 9 H 0.100073 10 H 0.131652 11 H 0.114352 12 F -0.530538 13 C -0.451817 14 C -0.495970 15 H 0.139361 16 H 0.116589 17 H 0.121453 18 H 0.124072 19 H 0.120666 20 H 0.121211 21 H 0.122872 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474328 2 Si 1.662910 3 C -0.434587 4 C 0.021705 5 C 0.080484 12 F -0.530538 13 C -0.207079 14 C -0.118567 APT charges: 1 1 C -0.294636 2 Si 1.582118 3 C -0.291752 4 C 0.115297 5 C 0.120475 6 H -0.059783 7 H -0.039949 8 H -0.044959 9 H -0.054652 10 H -0.019732 11 H -0.003025 12 F -0.695622 13 C -0.276428 14 C 0.091159 15 H -0.007528 16 H -0.046783 17 H -0.015143 18 H -0.026026 19 H -0.013855 20 H -0.008761 21 H -0.010415 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313812 2 Si 1.582118 3 C -0.314508 4 C 0.015686 5 C 0.020743 12 F -0.695622 13 C -0.316310 14 C 0.021704 Electronic spatial extent (au): = 1312.8168 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3917 Y= 0.5053 Z= -1.7680 Tot= 1.8800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2586 YY= -57.9180 ZZ= -60.6568 XY= 0.3427 XZ= -1.9443 YZ= 1.3290 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3526 YY= 0.6931 ZZ= -2.0457 XY= 0.3427 XZ= -1.9443 YZ= 1.3290 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0350 YYY= -6.4660 ZZZ= 4.9925 XYY= 2.1261 XXY= -3.2575 XXZ= 4.4595 XZZ= -1.2396 YZZ= 2.0556 YYZ= 3.0937 XYZ= 2.3965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2196 YYYY= -363.2935 ZZZZ= -289.0137 XXXY= -7.4651 XXXZ= 4.0169 YYYX= -6.3021 YYYZ= -8.9244 ZZZX= 2.2728 ZZZY= -3.1395 XXYY= -256.2823 XXZZ= -242.1354 YYZZ= -107.1554 XXYZ= -5.0744 YYXZ= 1.6629 ZZXY= 1.3658 N-N= 4.849294282937D+02 E-N=-2.446207668490D+03 KE= 6.240383938060D+02 Exact polarizability: 108.082 0.765 88.482 -0.635 2.815 80.911 Approx polarizability: 132.856 -0.471 124.714 -0.218 0.485 122.122 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000693580 0.000655564 0.000118959 2 14 0.000388656 -0.000068911 0.000160292 3 6 -0.001119301 -0.000428989 -0.000217567 4 6 0.000098635 0.000650570 0.000574879 5 6 0.000088883 -0.000518500 -0.000804942 6 1 0.000304505 0.000262224 0.000158497 7 1 -0.000028377 -0.000132002 -0.000109870 8 1 -0.000108034 0.000292608 0.000113559 9 1 0.000263088 -0.000537336 -0.000104455 10 1 0.000301947 -0.000018547 0.000153940 11 1 0.000261331 0.000004619 0.000045057 12 9 -0.000040770 0.000024330 -0.000069393 13 6 -0.000328440 -0.000126367 0.000185393 14 6 0.000050238 0.000073755 -0.000201300 15 1 -0.000045104 -0.000021575 -0.000006728 16 1 0.000041183 0.000015661 0.000032951 17 1 0.000002306 0.000006632 0.000040889 18 1 0.000015260 0.000004674 -0.000027270 19 1 0.000151016 0.000057953 -0.000015889 20 1 0.000284350 -0.000098034 0.000020026 21 1 0.000112208 -0.000098328 -0.000047028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119301 RMS 0.000296116 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 33 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9387155771 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000024 0.000021 -0.000008 Rot= 1.000000 -0.000001 -0.000008 -0.000019 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034846222 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51607024D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.52D-05. 39 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-13 5.05D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 363 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10933 -24.64795 -10.17201 -10.17095 -10.16595 Alpha occ. eigenvalues -- -10.16078 -10.15278 -10.15262 -5.27935 -3.64013 Alpha occ. eigenvalues -- -3.63666 -3.63593 -1.16486 -0.80771 -0.76039 Alpha occ. eigenvalues -- -0.71203 -0.65209 -0.62023 -0.57004 -0.51467 Alpha occ. eigenvalues -- -0.47206 -0.46750 -0.44921 -0.44095 -0.43053 Alpha occ. eigenvalues -- -0.41338 -0.40909 -0.39068 -0.37088 -0.36588 Alpha occ. eigenvalues -- -0.35553 -0.35475 -0.33988 -0.33065 -0.28839 Alpha occ. eigenvalues -- -0.28385 Alpha virt. eigenvalues -- -0.00747 0.00511 0.01397 0.01889 0.03329 Alpha virt. eigenvalues -- 0.03654 0.04069 0.05093 0.05548 0.05895 Alpha virt. eigenvalues -- 0.06268 0.07215 0.08216 0.08562 0.08833 Alpha virt. eigenvalues -- 0.09909 0.10345 0.10761 0.11361 0.11571 Alpha virt. eigenvalues -- 0.11921 0.12473 0.12827 0.13472 0.14429 Alpha virt. eigenvalues -- 0.14667 0.15234 0.15691 0.16237 0.16398 Alpha virt. eigenvalues -- 0.17203 0.18171 0.20070 0.20550 0.20824 Alpha virt. eigenvalues -- 0.21166 0.22846 0.22939 0.24358 0.24933 Alpha virt. eigenvalues -- 0.25700 0.26266 0.26766 0.28076 0.29510 Alpha virt. eigenvalues -- 0.30337 0.30521 0.30936 0.32893 0.33440 Alpha virt. eigenvalues -- 0.33979 0.35523 0.36190 0.36939 0.37660 Alpha virt. eigenvalues -- 0.39795 0.41176 0.42051 0.42231 0.43507 Alpha virt. eigenvalues -- 0.44438 0.46193 0.46724 0.47191 0.48893 Alpha virt. eigenvalues -- 0.51203 0.51348 0.52143 0.54709 0.55193 Alpha virt. eigenvalues -- 0.55730 0.57287 0.58174 0.60226 0.61009 Alpha virt. eigenvalues -- 0.62151 0.63002 0.63682 0.63872 0.65068 Alpha virt. eigenvalues -- 0.66345 0.67083 0.67315 0.70566 0.70842 Alpha virt. eigenvalues -- 0.71908 0.72287 0.73429 0.74244 0.75120 Alpha virt. eigenvalues -- 0.75441 0.76399 0.77441 0.80220 0.80925 Alpha virt. eigenvalues -- 0.83217 0.85852 0.86598 0.88192 0.89291 Alpha virt. eigenvalues -- 0.92241 0.94100 0.95510 0.97449 0.98531 Alpha virt. eigenvalues -- 1.04035 1.05333 1.06635 1.08519 1.09031 Alpha virt. eigenvalues -- 1.13117 1.14719 1.15530 1.18222 1.18971 Alpha virt. eigenvalues -- 1.23334 1.23892 1.25447 1.27063 1.28460 Alpha virt. eigenvalues -- 1.29354 1.31064 1.32916 1.35466 1.36902 Alpha virt. eigenvalues -- 1.38154 1.38561 1.39921 1.43563 1.44105 Alpha virt. eigenvalues -- 1.46135 1.47688 1.48684 1.51037 1.52503 Alpha virt. eigenvalues -- 1.57104 1.65101 1.68342 1.69475 1.72972 Alpha virt. eigenvalues -- 1.73780 1.77969 1.79990 1.80518 1.82450 Alpha virt. eigenvalues -- 1.84239 1.86697 1.87338 1.88314 1.89901 Alpha virt. eigenvalues -- 1.91706 1.93583 1.97945 1.99872 2.02086 Alpha virt. eigenvalues -- 2.02863 2.07579 2.09227 2.11983 2.14062 Alpha virt. eigenvalues -- 2.16140 2.18062 2.19682 2.21543 2.22908 Alpha virt. eigenvalues -- 2.23715 2.25746 2.27152 2.28581 2.30687 Alpha virt. eigenvalues -- 2.32593 2.33643 2.34996 2.37578 2.38673 Alpha virt. eigenvalues -- 2.39628 2.42669 2.43750 2.46497 2.47293 Alpha virt. eigenvalues -- 2.51777 2.56325 2.57201 2.60959 2.64485 Alpha virt. eigenvalues -- 2.70425 2.73869 2.75478 2.76764 2.78075 Alpha virt. eigenvalues -- 2.79966 2.80971 2.81556 2.83505 2.84793 Alpha virt. eigenvalues -- 2.87100 2.90064 2.91261 2.98249 3.03593 Alpha virt. eigenvalues -- 3.12051 3.20689 3.21804 3.23718 3.26787 Alpha virt. eigenvalues -- 3.27633 3.28650 3.29487 3.32962 3.35967 Alpha virt. eigenvalues -- 3.40601 3.41829 3.44029 3.44752 3.47424 Alpha virt. eigenvalues -- 3.49572 3.51090 3.52612 3.54736 3.55508 Alpha virt. eigenvalues -- 3.55900 3.58829 3.60660 3.60858 3.63583 Alpha virt. eigenvalues -- 3.65383 3.65866 3.69911 3.72948 3.74006 Alpha virt. eigenvalues -- 3.80065 3.81761 3.85879 3.90878 3.93758 Alpha virt. eigenvalues -- 4.18885 4.19727 4.21135 4.23248 4.23809 Alpha virt. eigenvalues -- 4.27824 4.31085 4.39642 4.41593 4.42203 Alpha virt. eigenvalues -- 4.46308 5.97248 6.40383 6.43803 6.49427 Alpha virt. eigenvalues -- 9.10146 9.10293 9.23277 9.27080 9.46467 Alpha virt. eigenvalues -- 11.54723 11.66576 11.74061 23.85173 23.89528 Alpha virt. eigenvalues -- 23.96519 23.99478 24.01470 24.04313 66.89335 Alpha virt. eigenvalues -- 141.47487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759283 0.238801 0.014006 -0.053625 0.043779 -0.023587 2 Si 0.238801 11.528694 0.298627 -0.063772 -0.043155 0.001737 3 C 0.014006 0.298627 5.731340 0.091855 -0.067897 0.012174 4 C -0.053625 -0.063772 0.091855 5.301693 0.126085 -0.032913 5 C 0.043779 -0.043155 -0.067897 0.126085 5.382197 0.398937 6 H -0.023587 0.001737 0.012174 -0.032913 0.398937 0.608591 7 H -0.082490 0.018711 -0.009683 -0.049553 0.464247 -0.040269 8 H -0.008447 0.014243 -0.069607 0.453307 -0.054357 -0.008795 9 H 0.018780 0.003659 -0.018970 0.396243 -0.042436 -0.000696 10 H -0.015266 -0.006680 0.400702 -0.055985 0.020228 -0.000146 11 H 0.000892 -0.034248 0.383489 -0.018166 0.013710 -0.000188 12 F 0.049280 0.290700 0.016975 -0.008138 -0.025286 -0.000069 13 C -0.030228 0.267917 -0.077845 0.071017 -0.016777 -0.001003 14 C 0.043150 -0.112827 -0.003507 0.004030 -0.016742 -0.000146 15 H -0.001462 -0.002829 -0.000624 -0.000453 -0.000467 0.000001 16 H 0.000498 0.007059 0.000728 0.000306 -0.000077 -0.000000 17 H -0.004966 0.000093 -0.002003 -0.000480 0.001930 0.000007 18 H -0.000463 -0.031425 -0.010912 0.001045 0.001489 0.000008 19 H -0.000902 0.001347 0.007427 -0.006254 -0.001780 0.000031 20 H 0.396696 -0.029280 -0.001201 0.014058 -0.015868 -0.001308 21 H 0.374398 -0.010259 -0.014298 0.013392 -0.036117 -0.012375 7 8 9 10 11 12 1 C -0.082490 -0.008447 0.018780 -0.015266 0.000892 0.049280 2 Si 0.018711 0.014243 0.003659 -0.006680 -0.034248 0.290700 3 C -0.009683 -0.069607 -0.018970 0.400702 0.383489 0.016975 4 C -0.049553 0.453307 0.396243 -0.055985 -0.018166 -0.008138 5 C 0.464247 -0.054357 -0.042436 0.020228 0.013710 -0.025286 6 H -0.040269 -0.008795 -0.000696 -0.000146 -0.000188 -0.000069 7 H 0.588173 0.007955 -0.007802 0.000805 -0.000245 -0.000661 8 H 0.007955 0.604366 -0.040385 0.007551 -0.010778 -0.000153 9 H -0.007802 -0.040385 0.604993 -0.011523 -0.000674 -0.000046 10 H 0.000805 0.007551 -0.011523 0.562751 -0.030079 -0.001505 11 H -0.000245 -0.010778 -0.000674 -0.030079 0.575149 0.000668 12 F -0.000661 -0.000153 -0.000046 -0.001505 0.000668 9.253089 13 C 0.000851 -0.001115 -0.001456 -0.001262 0.001533 -0.023417 14 C -0.000701 -0.000124 0.000350 -0.001734 0.002817 -0.020199 15 H 0.000004 0.000003 0.000000 0.000006 0.000005 0.003293 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000029 0.001403 -0.003725 19 H 0.000000 0.000168 0.000022 0.000038 0.000433 0.002363 20 H -0.008497 -0.000140 -0.000177 0.000019 0.000007 -0.002610 21 H 0.007591 0.001018 -0.000134 -0.000136 -0.000175 0.000627 13 14 15 16 17 18 1 C -0.030228 0.043150 -0.001462 0.000498 -0.004966 -0.000463 2 Si 0.267917 -0.112827 -0.002829 0.007059 0.000093 -0.031425 3 C -0.077845 -0.003507 -0.000624 0.000728 -0.002003 -0.010912 4 C 0.071017 0.004030 -0.000453 0.000306 -0.000480 0.001045 5 C -0.016777 -0.016742 -0.000467 -0.000077 0.001930 0.001489 6 H -0.001003 -0.000146 0.000001 -0.000000 0.000007 0.000008 7 H 0.000851 -0.000701 0.000004 -0.000000 0.000006 0.000003 8 H -0.001115 -0.000124 0.000003 -0.000001 0.000010 0.000057 9 H -0.001456 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001262 -0.001734 0.000006 0.000004 0.000001 0.000029 11 H 0.001533 0.002817 0.000005 -0.000015 0.000015 0.001403 12 F -0.023417 -0.020199 0.003293 -0.000234 -0.000508 -0.003725 13 C 5.538105 0.072472 -0.069324 -0.028737 -0.045843 0.413444 14 C 0.072472 5.339637 0.444932 0.396285 0.415718 -0.026798 15 H -0.069324 0.444932 0.548062 -0.031156 -0.031778 -0.005106 16 H -0.028737 0.396285 -0.031156 0.586865 -0.032735 -0.007433 17 H -0.045843 0.415718 -0.031778 -0.032735 0.577089 0.007490 18 H 0.413444 -0.026798 -0.005106 -0.007433 0.007490 0.572310 19 H 0.378017 -0.039699 0.007430 -0.007819 -0.005890 -0.035232 20 H -0.004189 0.001984 0.000073 0.000009 -0.000204 -0.000100 21 H 0.009740 -0.002893 0.000086 -0.000099 0.000584 -0.000045 19 20 21 1 C -0.000902 0.396696 0.374398 2 Si 0.001347 -0.029280 -0.010259 3 C 0.007427 -0.001201 -0.014298 4 C -0.006254 0.014058 0.013392 5 C -0.001780 -0.015868 -0.036117 6 H 0.000031 -0.001308 -0.012375 7 H 0.000000 -0.008497 0.007591 8 H 0.000168 -0.000140 0.001018 9 H 0.000022 -0.000177 -0.000134 10 H 0.000038 0.000019 -0.000136 11 H 0.000433 0.000007 -0.000175 12 F 0.002363 -0.002610 0.000627 13 C 0.378017 -0.004189 0.009740 14 C -0.039699 0.001984 -0.002893 15 H 0.007430 0.000073 0.000086 16 H -0.007819 0.000009 -0.000099 17 H -0.005890 -0.000204 0.000584 18 H -0.035232 -0.000100 -0.000045 19 H 0.579649 0.000101 -0.000065 20 H 0.000101 0.561172 -0.031867 21 H -0.000065 -0.031867 0.578229 Mulliken charges: 1 1 C -0.718126 2 Si 1.662889 3 C -0.680774 4 C -0.183690 5 C -0.131643 6 H 0.100009 7 H 0.111555 8 H 0.105225 9 H 0.100255 10 H 0.132181 11 H 0.114447 12 F -0.530444 13 C -0.451900 14 C -0.496003 15 H 0.139304 16 H 0.116554 17 H 0.121463 18 H 0.123962 19 H 0.120616 20 H 0.121323 21 H 0.122798 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474005 2 Si 1.662889 3 C -0.434147 4 C 0.021790 5 C 0.079921 12 F -0.530444 13 C -0.207322 14 C -0.118682 APT charges: 1 1 C -0.294572 2 Si 1.581526 3 C -0.290951 4 C 0.115119 5 C 0.120564 6 H -0.059646 7 H -0.040129 8 H -0.044720 9 H -0.054500 10 H -0.019665 11 H -0.002947 12 F -0.695505 13 C -0.276913 14 C 0.091092 15 H -0.007726 16 H -0.046741 17 H -0.015193 18 H -0.026063 19 H -0.013819 20 H -0.008655 21 H -0.010557 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313784 2 Si 1.581526 3 C -0.313563 4 C 0.015899 5 C 0.020790 12 F -0.695505 13 C -0.316795 14 C 0.021432 Electronic spatial extent (au): = 1312.7772 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3886 Y= 0.5054 Z= -1.7665 Tot= 1.8780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2816 YY= -57.9102 ZZ= -60.6488 XY= 0.3358 XZ= -1.9294 YZ= 1.3184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3319 YY= 0.7034 ZZ= -2.0353 XY= 0.3358 XZ= -1.9294 YZ= 1.3184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1163 YYY= -6.4700 ZZZ= 4.9917 XYY= 2.1067 XXY= -3.2571 XXZ= 4.3753 XZZ= -1.2441 YZZ= 2.0636 YYZ= 3.1081 XYZ= 2.4202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5238 YYYY= -363.3798 ZZZZ= -288.9840 XXXY= -7.4664 XXXZ= 4.0479 YYYX= -6.3470 YYYZ= -8.9308 ZZZX= 2.2420 ZZZY= -3.1456 XXYY= -256.2343 XXZZ= -242.0702 YYZZ= -107.1437 XXYZ= -5.0780 YYXZ= 1.6822 ZZXY= 1.3421 N-N= 4.849387155771D+02 E-N=-2.446226281188D+03 KE= 6.240392912835D+02 Exact polarizability: 108.069 0.786 88.503 -0.605 2.800 80.910 Approx polarizability: 132.828 -0.434 124.758 -0.143 0.449 122.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000513451 0.000787925 -0.000574754 2 14 0.000033663 -0.000190696 -0.000255358 3 6 0.000408923 0.000247600 -0.000423443 4 6 -0.000053172 -0.000237525 0.000696774 5 6 -0.000277604 -0.000517457 0.000438677 6 1 0.000383617 0.000313700 0.000159529 7 1 -0.000386930 -0.000230075 -0.000136077 8 1 0.000226012 -0.000292056 0.000007047 9 1 -0.000111907 0.000236352 0.000031937 10 1 -0.000328917 0.000121954 -0.000111737 11 1 0.000122612 -0.000097797 0.000080486 12 9 -0.000010622 0.000021735 0.000012862 13 6 0.000259780 0.000094699 -0.000076260 14 6 -0.000072032 -0.000006347 0.000109350 15 1 0.000023541 0.000008803 0.000001254 16 1 -0.000028456 -0.000013666 -0.000019752 17 1 0.000014175 0.000005900 -0.000016594 18 1 -0.000067028 -0.000022549 0.000019671 19 1 -0.000096072 -0.000030301 0.000015960 20 1 -0.000044510 -0.000083914 0.000052716 21 1 0.000518378 -0.000116284 -0.000012287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787925 RMS 0.000254630 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 34 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9383562699 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000024 -0.000021 0.000008 Rot= 1.000000 0.000001 0.000008 0.000019 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034846210 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51689771D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.46D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.61D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10927 -24.64779 -10.17193 -10.17105 -10.16601 Alpha occ. eigenvalues -- -10.16085 -10.15282 -10.15259 -5.27927 -3.64006 Alpha occ. eigenvalues -- -3.63658 -3.63586 -1.16469 -0.80777 -0.76048 Alpha occ. eigenvalues -- -0.71203 -0.65211 -0.62031 -0.57009 -0.51453 Alpha occ. eigenvalues -- -0.47207 -0.46753 -0.44928 -0.44086 -0.43052 Alpha occ. eigenvalues -- -0.41322 -0.40899 -0.39106 -0.37114 -0.36540 Alpha occ. eigenvalues -- -0.35574 -0.35471 -0.34028 -0.33071 -0.28818 Alpha occ. eigenvalues -- -0.28357 Alpha virt. eigenvalues -- -0.00750 0.00507 0.01397 0.01891 0.03322 Alpha virt. eigenvalues -- 0.03660 0.04075 0.05094 0.05547 0.05893 Alpha virt. eigenvalues -- 0.06264 0.07221 0.08214 0.08565 0.08832 Alpha virt. eigenvalues -- 0.09915 0.10348 0.10761 0.11364 0.11568 Alpha virt. eigenvalues -- 0.11925 0.12464 0.12819 0.13473 0.14447 Alpha virt. eigenvalues -- 0.14677 0.15245 0.15681 0.16226 0.16391 Alpha virt. eigenvalues -- 0.17192 0.18165 0.20089 0.20544 0.20787 Alpha virt. eigenvalues -- 0.21155 0.22864 0.22944 0.24344 0.24928 Alpha virt. eigenvalues -- 0.25717 0.26257 0.26752 0.28085 0.29538 Alpha virt. eigenvalues -- 0.30305 0.30506 0.30921 0.32904 0.33466 Alpha virt. eigenvalues -- 0.33959 0.35530 0.36193 0.36945 0.37656 Alpha virt. eigenvalues -- 0.39798 0.41178 0.42070 0.42238 0.43495 Alpha virt. eigenvalues -- 0.44414 0.46185 0.46695 0.47239 0.48913 Alpha virt. eigenvalues -- 0.51200 0.51344 0.52121 0.54732 0.55186 Alpha virt. eigenvalues -- 0.55720 0.57304 0.58127 0.60253 0.60974 Alpha virt. eigenvalues -- 0.62155 0.62992 0.63679 0.63852 0.65079 Alpha virt. eigenvalues -- 0.66342 0.67069 0.67326 0.70532 0.70852 Alpha virt. eigenvalues -- 0.71893 0.72308 0.73400 0.74241 0.75114 Alpha virt. eigenvalues -- 0.75444 0.76415 0.77450 0.80307 0.80940 Alpha virt. eigenvalues -- 0.83225 0.85833 0.86576 0.88265 0.89255 Alpha virt. eigenvalues -- 0.92242 0.94043 0.95559 0.97479 0.98317 Alpha virt. eigenvalues -- 1.03985 1.05345 1.06700 1.08606 1.09054 Alpha virt. eigenvalues -- 1.13131 1.14718 1.15524 1.18234 1.18928 Alpha virt. eigenvalues -- 1.23301 1.23891 1.25445 1.27059 1.28423 Alpha virt. eigenvalues -- 1.29381 1.31089 1.32977 1.35486 1.36850 Alpha virt. eigenvalues -- 1.38122 1.38588 1.39994 1.43550 1.44059 Alpha virt. eigenvalues -- 1.46131 1.47681 1.48670 1.51033 1.52514 Alpha virt. eigenvalues -- 1.57145 1.65119 1.68242 1.69490 1.72956 Alpha virt. eigenvalues -- 1.73784 1.77931 1.80059 1.80560 1.82402 Alpha virt. eigenvalues -- 1.84340 1.86691 1.87213 1.88431 1.89852 Alpha virt. eigenvalues -- 1.91658 1.93544 1.98103 1.99896 2.02045 Alpha virt. eigenvalues -- 2.02957 2.07627 2.09188 2.12021 2.14101 Alpha virt. eigenvalues -- 2.16157 2.18145 2.19684 2.21553 2.22791 Alpha virt. eigenvalues -- 2.23677 2.25756 2.27143 2.28575 2.30697 Alpha virt. eigenvalues -- 2.32567 2.33645 2.35019 2.37582 2.38594 Alpha virt. eigenvalues -- 2.39577 2.42719 2.43648 2.46515 2.47304 Alpha virt. eigenvalues -- 2.51842 2.56501 2.57186 2.60837 2.64452 Alpha virt. eigenvalues -- 2.70402 2.73720 2.75608 2.76792 2.78142 Alpha virt. eigenvalues -- 2.80058 2.80922 2.81532 2.83461 2.84872 Alpha virt. eigenvalues -- 2.87126 2.90178 2.91159 2.98196 3.03608 Alpha virt. eigenvalues -- 3.12009 3.20582 3.21822 3.23695 3.26768 Alpha virt. eigenvalues -- 3.27638 3.28694 3.29435 3.32865 3.35975 Alpha virt. eigenvalues -- 3.40582 3.41939 3.44005 3.44712 3.47394 Alpha virt. eigenvalues -- 3.49562 3.51064 3.52592 3.54696 3.55452 Alpha virt. eigenvalues -- 3.55941 3.58724 3.60697 3.60855 3.63623 Alpha virt. eigenvalues -- 3.65315 3.65858 3.69927 3.72946 3.73911 Alpha virt. eigenvalues -- 3.80103 3.81711 3.85854 3.90976 3.93735 Alpha virt. eigenvalues -- 4.18918 4.19698 4.21152 4.23227 4.23784 Alpha virt. eigenvalues -- 4.27782 4.31099 4.39700 4.41677 4.42216 Alpha virt. eigenvalues -- 4.46420 5.97208 6.40398 6.43810 6.49442 Alpha virt. eigenvalues -- 9.10157 9.10300 9.23264 9.27058 9.46465 Alpha virt. eigenvalues -- 11.54702 11.66544 11.74019 23.85191 23.89538 Alpha virt. eigenvalues -- 23.96532 23.99478 24.01475 24.04334 66.89353 Alpha virt. eigenvalues -- 141.47434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762982 0.238673 0.014336 -0.053813 0.040700 -0.024821 2 Si 0.238673 11.529870 0.296812 -0.062772 -0.042494 0.001742 3 C 0.014336 0.296812 5.727886 0.093740 -0.066082 0.012142 4 C -0.053813 -0.062772 0.093740 5.300526 0.124615 -0.032323 5 C 0.040700 -0.042494 -0.066082 0.124615 5.384173 0.399370 6 H -0.024821 0.001742 0.012142 -0.032323 0.399370 0.608689 7 H -0.081008 0.018534 -0.009947 -0.049524 0.463474 -0.040347 8 H -0.008023 0.014378 -0.070440 0.453481 -0.054741 -0.008743 9 H 0.018769 0.003677 -0.018797 0.396590 -0.042811 -0.000702 10 H -0.015221 -0.006500 0.400911 -0.056581 0.020190 -0.000148 11 H 0.001017 -0.034178 0.383904 -0.018337 0.013493 -0.000183 12 F 0.049207 0.290237 0.017630 -0.008237 -0.025456 -0.000070 13 C -0.029876 0.268064 -0.076968 0.071029 -0.017472 -0.000993 14 C 0.042908 -0.112667 -0.003954 0.004219 -0.016807 -0.000157 15 H -0.001430 -0.002875 -0.000618 -0.000462 -0.000468 0.000001 16 H 0.000500 0.007070 0.000730 0.000308 -0.000076 -0.000000 17 H -0.005078 0.000135 -0.002000 -0.000499 0.001995 0.000007 18 H -0.000531 -0.031432 -0.010929 0.001022 0.001567 0.000008 19 H -0.000894 0.001330 0.007567 -0.006411 -0.001757 0.000031 20 H 0.396225 -0.029312 -0.001366 0.014246 -0.015465 -0.001329 21 H 0.373599 -0.010738 -0.014289 0.013362 -0.034782 -0.012361 7 8 9 10 11 12 1 C -0.081008 -0.008023 0.018769 -0.015221 0.001017 0.049207 2 Si 0.018534 0.014378 0.003677 -0.006500 -0.034178 0.290237 3 C -0.009947 -0.070440 -0.018797 0.400911 0.383904 0.017630 4 C -0.049524 0.453481 0.396590 -0.056581 -0.018337 -0.008237 5 C 0.463474 -0.054741 -0.042811 0.020190 0.013493 -0.025456 6 H -0.040347 -0.008743 -0.000702 -0.000148 -0.000183 -0.000070 7 H 0.587861 0.007978 -0.007866 0.000823 -0.000247 -0.000641 8 H 0.007978 0.604879 -0.040277 0.007677 -0.010833 -0.000156 9 H -0.007866 -0.040277 0.604905 -0.011556 -0.000665 -0.000045 10 H 0.000823 0.007677 -0.011556 0.563337 -0.030099 -0.001589 11 H -0.000247 -0.010833 -0.000665 -0.030099 0.575092 0.000670 12 F -0.000641 -0.000156 -0.000045 -0.001589 0.000670 9.253313 13 C 0.000828 -0.001142 -0.001450 -0.001256 0.001402 -0.023585 14 C -0.000684 -0.000119 0.000346 -0.001695 0.002829 -0.020174 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003302 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000029 0.001414 -0.003721 19 H 0.000001 0.000173 0.000022 0.000037 0.000432 0.002369 20 H -0.008404 -0.000139 -0.000180 0.000021 0.000007 -0.002591 21 H 0.007434 0.001006 -0.000133 -0.000136 -0.000178 0.000633 13 14 15 16 17 18 1 C -0.029876 0.042908 -0.001430 0.000500 -0.005078 -0.000531 2 Si 0.268064 -0.112667 -0.002875 0.007070 0.000135 -0.031432 3 C -0.076968 -0.003954 -0.000618 0.000730 -0.002000 -0.010929 4 C 0.071029 0.004219 -0.000462 0.000308 -0.000499 0.001022 5 C -0.017472 -0.016807 -0.000468 -0.000076 0.001995 0.001567 6 H -0.000993 -0.000157 0.000001 -0.000000 0.000007 0.000008 7 H 0.000828 -0.000684 0.000003 -0.000000 0.000006 0.000003 8 H -0.001142 -0.000119 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001256 -0.001695 0.000006 0.000004 0.000001 0.000029 11 H 0.001402 0.002829 0.000005 -0.000015 0.000015 0.001414 12 F -0.023585 -0.020174 0.003302 -0.000235 -0.000508 -0.003721 13 C 5.537708 0.073108 -0.069329 -0.028806 -0.045739 0.413368 14 C 0.073108 5.339209 0.444990 0.396271 0.415561 -0.026738 15 H -0.069329 0.444990 0.547883 -0.031154 -0.031744 -0.005084 16 H -0.028806 0.396271 -0.031154 0.586939 -0.032768 -0.007443 17 H -0.045739 0.415561 -0.031744 -0.032768 0.577192 0.007487 18 H 0.413368 -0.026738 -0.005084 -0.007443 0.007487 0.572187 19 H 0.377782 -0.039565 0.007418 -0.007830 -0.005877 -0.035195 20 H -0.004158 0.001959 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009903 -0.002936 0.000086 -0.000101 0.000603 -0.000047 19 20 21 1 C -0.000894 0.396225 0.373599 2 Si 0.001330 -0.029312 -0.010738 3 C 0.007567 -0.001366 -0.014289 4 C -0.006411 0.014246 0.013362 5 C -0.001757 -0.015465 -0.034782 6 H 0.000031 -0.001329 -0.012361 7 H 0.000001 -0.008404 0.007434 8 H 0.000173 -0.000139 0.001006 9 H 0.000022 -0.000180 -0.000133 10 H 0.000037 0.000021 -0.000136 11 H 0.000432 0.000007 -0.000178 12 F 0.002369 -0.002591 0.000633 13 C 0.377782 -0.004158 0.009903 14 C -0.039565 0.001959 -0.002936 15 H 0.007418 0.000073 0.000086 16 H -0.007830 0.000009 -0.000101 17 H -0.005877 -0.000202 0.000603 18 H -0.035195 -0.000100 -0.000047 19 H 0.579604 0.000100 -0.000068 20 H 0.000100 0.560939 -0.031764 21 H -0.000068 -0.031764 0.577735 Mulliken charges: 1 1 C -0.718222 2 Si 1.662447 3 C -0.680267 4 C -0.184181 5 C -0.131167 6 H 0.100185 7 H 0.111722 8 H 0.104970 9 H 0.100172 10 H 0.131747 11 H 0.114453 12 F -0.530354 13 C -0.452418 14 C -0.495904 15 H 0.139393 16 H 0.116600 17 H 0.121403 18 H 0.124080 19 H 0.120732 20 H 0.121432 21 H 0.123173 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473617 2 Si 1.662447 3 C -0.434066 4 C 0.020961 5 C 0.080741 12 F -0.530354 13 C -0.207605 14 C -0.118507 APT charges: 1 1 C -0.293780 2 Si 1.580790 3 C -0.291428 4 C 0.115408 5 C 0.120354 6 H -0.059573 7 H -0.039722 8 H -0.044984 9 H -0.054462 10 H -0.019883 11 H -0.002882 12 F -0.695795 13 C -0.276714 14 C 0.091184 15 H -0.007548 16 H -0.046764 17 H -0.015147 18 H -0.026071 19 H -0.013855 20 H -0.008668 21 H -0.010459 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312908 2 Si 1.580790 3 C -0.314193 4 C 0.015962 5 C 0.021059 12 F -0.695795 13 C -0.316640 14 C 0.021726 Electronic spatial extent (au): = 1312.7295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3869 Y= 0.5032 Z= -1.7673 Tot= 1.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2666 YY= -57.9153 ZZ= -60.6642 XY= 0.3542 XZ= -1.9621 YZ= 1.3306 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3488 YY= 0.7001 ZZ= -2.0488 XY= 0.3542 XZ= -1.9621 YZ= 1.3306 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0624 YYY= -6.4654 ZZZ= 4.9940 XYY= 2.1344 XXY= -3.2843 XXZ= 4.5091 XZZ= -1.2246 YZZ= 2.0518 YYZ= 3.0830 XYZ= 2.3904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3329 YYYY= -363.4010 ZZZZ= -288.9711 XXXY= -7.3273 XXXZ= 3.8841 YYYX= -6.4016 YYYZ= -8.9025 ZZZX= 2.2967 ZZZY= -3.1428 XXYY= -256.2485 XXZZ= -242.1252 YYZZ= -107.1682 XXYZ= -5.0366 YYXZ= 1.6588 ZZXY= 1.3744 N-N= 4.849383562699D+02 E-N=-2.446226341076D+03 KE= 6.240395060913D+02 Exact polarizability: 108.083 0.772 88.518 -0.661 2.811 80.890 Approx polarizability: 132.869 -0.457 124.798 -0.276 0.473 122.078 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518549 -0.000781281 0.000567976 2 14 -0.000032518 0.000189311 0.000254930 3 6 -0.000408359 -0.000251422 0.000424803 4 6 0.000052080 0.000238119 -0.000700948 5 6 0.000267011 0.000520601 -0.000434902 6 1 -0.000380179 -0.000321026 -0.000155949 7 1 0.000386843 0.000230255 0.000131392 8 1 -0.000226627 0.000291701 -0.000005493 9 1 0.000113675 -0.000236732 -0.000033519 10 1 0.000331001 -0.000121655 0.000107939 11 1 -0.000121758 0.000098415 -0.000081143 12 9 0.000010589 -0.000022591 -0.000013185 13 6 -0.000260458 -0.000094384 0.000076204 14 6 0.000072089 0.000008068 -0.000107990 15 1 -0.000023849 -0.000008136 -0.000000559 16 1 0.000028839 0.000015654 0.000020342 17 1 -0.000014623 -0.000005126 0.000017898 18 1 0.000067557 0.000024288 -0.000020116 19 1 0.000096600 0.000031745 -0.000015728 20 1 0.000043635 0.000082517 -0.000052049 21 1 -0.000520098 0.000111678 0.000020094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781281 RMS 0.000254353 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 34 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9376980441 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000027 -0.000164 -0.000072 Rot= 1.000000 0.000023 0.000024 -0.000040 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -626.034845206 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51884302D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.24D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.52D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64784 -10.17191 -10.17106 -10.16600 Alpha occ. eigenvalues -- -10.16083 -10.15292 -10.15249 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63590 -1.16474 -0.80774 -0.76045 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62028 -0.57006 -0.51458 Alpha occ. eigenvalues -- -0.47209 -0.46749 -0.44926 -0.44091 -0.43047 Alpha occ. eigenvalues -- -0.41332 -0.40901 -0.39092 -0.37103 -0.36556 Alpha occ. eigenvalues -- -0.35559 -0.35475 -0.34010 -0.33068 -0.28834 Alpha occ. eigenvalues -- -0.28370 Alpha virt. eigenvalues -- -0.00749 0.00507 0.01398 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03656 0.04070 0.05094 0.05547 0.05896 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08212 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09909 0.10348 0.10762 0.11361 0.11572 Alpha virt. eigenvalues -- 0.11923 0.12464 0.12821 0.13473 0.14441 Alpha virt. eigenvalues -- 0.14677 0.15240 0.15684 0.16228 0.16389 Alpha virt. eigenvalues -- 0.17200 0.18171 0.20074 0.20544 0.20810 Alpha virt. eigenvalues -- 0.21159 0.22862 0.22942 0.24351 0.24933 Alpha virt. eigenvalues -- 0.25705 0.26263 0.26763 0.28083 0.29515 Alpha virt. eigenvalues -- 0.30316 0.30526 0.30924 0.32904 0.33441 Alpha virt. eigenvalues -- 0.33961 0.35529 0.36192 0.36942 0.37652 Alpha virt. eigenvalues -- 0.39798 0.41179 0.42062 0.42235 0.43498 Alpha virt. eigenvalues -- 0.44432 0.46198 0.46701 0.47225 0.48883 Alpha virt. eigenvalues -- 0.51209 0.51344 0.52140 0.54719 0.55190 Alpha virt. eigenvalues -- 0.55723 0.57287 0.58146 0.60235 0.60997 Alpha virt. eigenvalues -- 0.62141 0.62998 0.63677 0.63852 0.65076 Alpha virt. eigenvalues -- 0.66349 0.67067 0.67344 0.70555 0.70832 Alpha virt. eigenvalues -- 0.71893 0.72286 0.73447 0.74248 0.75128 Alpha virt. eigenvalues -- 0.75432 0.76407 0.77425 0.80262 0.80937 Alpha virt. eigenvalues -- 0.83227 0.85866 0.86580 0.88227 0.89256 Alpha virt. eigenvalues -- 0.92224 0.94078 0.95575 0.97461 0.98387 Alpha virt. eigenvalues -- 1.04009 1.05373 1.06717 1.08476 1.09024 Alpha virt. eigenvalues -- 1.13113 1.14736 1.15523 1.18229 1.18948 Alpha virt. eigenvalues -- 1.23325 1.23887 1.25431 1.27061 1.28466 Alpha virt. eigenvalues -- 1.29383 1.31064 1.32920 1.35441 1.36915 Alpha virt. eigenvalues -- 1.38181 1.38599 1.39912 1.43560 1.44115 Alpha virt. eigenvalues -- 1.46118 1.47690 1.48669 1.51011 1.52512 Alpha virt. eigenvalues -- 1.57136 1.65113 1.68271 1.69493 1.72972 Alpha virt. eigenvalues -- 1.73790 1.77964 1.80039 1.80520 1.82448 Alpha virt. eigenvalues -- 1.84298 1.86722 1.87261 1.88404 1.89887 Alpha virt. eigenvalues -- 1.91632 1.93555 1.97986 1.99883 2.02154 Alpha virt. eigenvalues -- 2.02874 2.07541 2.09153 2.11972 2.14091 Alpha virt. eigenvalues -- 2.16138 2.18133 2.19720 2.21523 2.22885 Alpha virt. eigenvalues -- 2.23727 2.25752 2.27141 2.28564 2.30676 Alpha virt. eigenvalues -- 2.32582 2.33637 2.35026 2.37583 2.38621 Alpha virt. eigenvalues -- 2.39557 2.42734 2.43702 2.46496 2.47300 Alpha virt. eigenvalues -- 2.51894 2.56383 2.57154 2.60908 2.64470 Alpha virt. eigenvalues -- 2.70415 2.73770 2.75554 2.76773 2.78106 Alpha virt. eigenvalues -- 2.80005 2.80944 2.81563 2.83435 2.84853 Alpha virt. eigenvalues -- 2.87105 2.90161 2.91121 2.98235 3.03584 Alpha virt. eigenvalues -- 3.12028 3.20615 3.21814 3.23703 3.26801 Alpha virt. eigenvalues -- 3.27630 3.28683 3.29476 3.32902 3.35958 Alpha virt. eigenvalues -- 3.40601 3.41869 3.44020 3.44740 3.47413 Alpha virt. eigenvalues -- 3.49583 3.51085 3.52575 3.54709 3.55490 Alpha virt. eigenvalues -- 3.55944 3.58718 3.60722 3.60851 3.63540 Alpha virt. eigenvalues -- 3.65431 3.65870 3.69938 3.72933 3.73938 Alpha virt. eigenvalues -- 3.80099 3.81734 3.85859 3.90924 3.93743 Alpha virt. eigenvalues -- 4.18911 4.19699 4.21156 4.23232 4.23794 Alpha virt. eigenvalues -- 4.27791 4.31096 4.39682 4.41632 4.42170 Alpha virt. eigenvalues -- 4.46385 5.97225 6.40393 6.43807 6.49438 Alpha virt. eigenvalues -- 9.10154 9.10300 9.23269 9.27068 9.46465 Alpha virt. eigenvalues -- 11.54721 11.66561 11.74039 23.85184 23.89526 Alpha virt. eigenvalues -- 23.96523 23.99477 24.01472 24.04325 66.89345 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762040 0.238356 0.013937 -0.053218 0.040646 -0.023642 2 Si 0.238356 11.529385 0.297765 -0.063894 -0.041863 0.001697 3 C 0.013937 0.297765 5.728777 0.094381 -0.067013 0.012299 4 C -0.053218 -0.063894 0.094381 5.300105 0.125378 -0.033202 5 C 0.040646 -0.041863 -0.067013 0.125378 5.383532 0.398906 6 H -0.023642 0.001697 0.012299 -0.033202 0.398906 0.608857 7 H -0.081278 0.018577 -0.009921 -0.050087 0.464118 -0.040323 8 H -0.008139 0.014385 -0.070458 0.453096 -0.054037 -0.008805 9 H 0.018563 0.003698 -0.019597 0.396791 -0.041967 -0.000701 10 H -0.015256 -0.006593 0.400918 -0.056453 0.020289 -0.000149 11 H 0.000879 -0.034223 0.383685 -0.018004 0.013565 -0.000187 12 F 0.049339 0.290403 0.017298 -0.008063 -0.025592 -0.000069 13 C -0.029519 0.267772 -0.077054 0.070881 -0.017522 -0.000986 14 C 0.042952 -0.112743 -0.003893 0.004142 -0.016763 -0.000154 15 H -0.001445 -0.002830 -0.000618 -0.000460 -0.000465 0.000001 16 H 0.000498 0.007074 0.000732 0.000305 -0.000076 -0.000000 17 H -0.005035 0.000117 -0.002001 -0.000489 0.001972 0.000007 18 H -0.000509 -0.031378 -0.010888 0.001003 0.001529 0.000008 19 H -0.000900 0.001374 0.007496 -0.006327 -0.001761 0.000031 20 H 0.396382 -0.029206 -0.001246 0.014210 -0.015865 -0.001325 21 H 0.373848 -0.010522 -0.014286 0.013316 -0.035224 -0.012326 7 8 9 10 11 12 1 C -0.081278 -0.008139 0.018563 -0.015256 0.000879 0.049339 2 Si 0.018577 0.014385 0.003698 -0.006593 -0.034223 0.290403 3 C -0.009921 -0.070458 -0.019597 0.400918 0.383685 0.017298 4 C -0.050087 0.453096 0.396791 -0.056453 -0.018004 -0.008063 5 C 0.464118 -0.054037 -0.041967 0.020289 0.013565 -0.025592 6 H -0.040323 -0.008805 -0.000701 -0.000149 -0.000187 -0.000069 7 H 0.587918 0.007970 -0.007806 0.000818 -0.000245 -0.000643 8 H 0.007970 0.604804 -0.040324 0.007644 -0.010808 -0.000155 9 H -0.007806 -0.040324 0.604746 -0.011575 -0.000658 -0.000046 10 H 0.000818 0.007644 -0.011575 0.563137 -0.030100 -0.001553 11 H -0.000245 -0.010808 -0.000658 -0.030100 0.575077 0.000665 12 F -0.000643 -0.000155 -0.000046 -0.001553 0.000665 9.253233 13 C 0.000841 -0.001129 -0.001447 -0.001241 0.001455 -0.023437 14 C -0.000688 -0.000120 0.000349 -0.001709 0.002817 -0.020248 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000028 0.001408 -0.003719 19 H 0.000000 0.000172 0.000022 0.000037 0.000433 0.002366 20 H -0.008451 -0.000141 -0.000177 0.000020 0.000007 -0.002607 21 H 0.007480 0.001006 -0.000132 -0.000136 -0.000175 0.000633 13 14 15 16 17 18 1 C -0.029519 0.042952 -0.001445 0.000498 -0.005035 -0.000509 2 Si 0.267772 -0.112743 -0.002830 0.007074 0.000117 -0.031378 3 C -0.077054 -0.003893 -0.000618 0.000732 -0.002001 -0.010888 4 C 0.070881 0.004142 -0.000460 0.000305 -0.000489 0.001003 5 C -0.017522 -0.016763 -0.000465 -0.000076 0.001972 0.001529 6 H -0.000986 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000841 -0.000688 0.000003 -0.000000 0.000006 0.000003 8 H -0.001129 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001447 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001241 -0.001709 0.000006 0.000004 0.000001 0.000028 11 H 0.001455 0.002817 0.000005 -0.000015 0.000015 0.001408 12 F -0.023437 -0.020248 0.003297 -0.000234 -0.000508 -0.003719 13 C 5.537832 0.072889 -0.069320 -0.028761 -0.045797 0.413434 14 C 0.072889 5.339482 0.444954 0.396271 0.415617 -0.026820 15 H -0.069320 0.444954 0.547945 -0.031149 -0.031772 -0.005095 16 H -0.028761 0.396271 -0.031149 0.586877 -0.032755 -0.007436 17 H -0.045797 0.415617 -0.031772 -0.032755 0.577216 0.007492 18 H 0.413434 -0.026820 -0.005095 -0.007436 0.007492 0.572214 19 H 0.377871 -0.039673 0.007423 -0.007823 -0.005886 -0.035206 20 H -0.004163 0.001939 0.000073 0.000009 -0.000201 -0.000100 21 H 0.009755 -0.002879 0.000086 -0.000101 0.000595 -0.000046 19 20 21 1 C -0.000900 0.396382 0.373848 2 Si 0.001374 -0.029206 -0.010522 3 C 0.007496 -0.001246 -0.014286 4 C -0.006327 0.014210 0.013316 5 C -0.001761 -0.015865 -0.035224 6 H 0.000031 -0.001325 -0.012326 7 H 0.000000 -0.008451 0.007480 8 H 0.000172 -0.000141 0.001006 9 H 0.000022 -0.000177 -0.000132 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000175 12 F 0.002366 -0.002607 0.000633 13 C 0.377871 -0.004163 0.009755 14 C -0.039673 0.001939 -0.002879 15 H 0.007423 0.000073 0.000086 16 H -0.007823 0.000009 -0.000101 17 H -0.005886 -0.000201 0.000595 18 H -0.035206 -0.000100 -0.000046 19 H 0.579648 0.000100 -0.000069 20 H 0.000100 0.561134 -0.031797 21 H -0.000069 -0.031797 0.577883 Mulliken charges: 1 1 C -0.718498 2 Si 1.662649 3 C -0.680313 4 C -0.183411 5 C -0.131785 6 H 0.100063 7 H 0.111708 8 H 0.104970 9 H 0.100260 10 H 0.131862 11 H 0.114404 12 F -0.530360 13 C -0.452353 14 C -0.495720 15 H 0.139358 16 H 0.116582 17 H 0.121396 18 H 0.124022 19 H 0.120670 20 H 0.121404 21 H 0.123091 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474003 2 Si 1.662649 3 C -0.434046 4 C 0.021819 5 C 0.079986 12 F -0.530360 13 C -0.207661 14 C -0.118385 APT charges: 1 1 C -0.293964 2 Si 1.581218 3 C -0.291394 4 C 0.115255 5 C 0.120517 6 H -0.059663 7 H -0.039720 8 H -0.045089 9 H -0.054442 10 H -0.020057 11 H -0.003070 12 F -0.695702 13 C -0.276850 14 C 0.091141 15 H -0.007638 16 H -0.046761 17 H -0.015237 18 H -0.025978 19 H -0.013839 20 H -0.008494 21 H -0.010233 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312691 2 Si 1.581218 3 C -0.314521 4 C 0.015724 5 C 0.021134 12 F -0.695702 13 C -0.316667 14 C 0.021505 Electronic spatial extent (au): = 1312.7652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3868 Y= 0.5059 Z= -1.7675 Tot= 1.8788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2649 YY= -57.9193 ZZ= -60.6583 XY= 0.3543 XZ= -1.9507 YZ= 1.3276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3493 YY= 0.6948 ZZ= -2.0441 XY= 0.3543 XZ= -1.9507 YZ= 1.3276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0650 YYY= -6.4489 ZZZ= 4.9979 XYY= 2.1391 XXY= -3.3002 XXZ= 4.4536 XZZ= -1.2281 YZZ= 2.0568 YYZ= 3.0867 XYZ= 2.3979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3156 YYYY= -363.4289 ZZZZ= -288.9896 XXXY= -7.3613 XXXZ= 3.9119 YYYX= -6.3594 YYYZ= -8.9220 ZZZX= 2.2496 ZZZY= -3.1372 XXYY= -256.2505 XXZZ= -242.1004 YYZZ= -107.1536 XXYZ= -5.0308 YYXZ= 1.6879 ZZXY= 1.3674 N-N= 4.849376980441D+02 E-N=-2.446224585057D+03 KE= 6.240393656729D+02 Exact polarizability: 108.076 0.784 88.509 -0.630 2.805 80.899 Approx polarizability: 132.850 -0.444 124.775 -0.212 0.463 122.099 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058641 0.000254224 0.000278789 2 14 -0.000073898 -0.000285339 0.000022133 3 6 0.000092210 0.000203409 0.000274657 4 6 0.000968226 -0.001202771 -0.000451308 5 6 -0.001294613 -0.000745090 -0.000822704 6 1 0.000330666 0.000402509 0.000282383 7 1 0.000357263 0.000295070 0.000185429 8 1 -0.000204889 0.000389820 0.000090287 9 1 -0.000166386 0.000521222 0.000200225 10 1 0.000058204 -0.000021899 0.000010824 11 1 -0.000109569 0.000071801 -0.000046833 12 9 0.000011088 0.000037407 -0.000004484 13 6 0.000089458 0.000054012 -0.000014740 14 6 -0.000012735 0.000048579 -0.000001816 15 1 -0.000002714 -0.000014315 -0.000004039 16 1 -0.000004127 -0.000016774 -0.000001414 17 1 -0.000004156 0.000002458 0.000000918 18 1 -0.000050028 -0.000016346 0.000015912 19 1 -0.000001836 0.000005380 0.000001994 20 1 0.000150720 0.000010800 -0.000006351 21 1 -0.000074243 0.000005842 -0.000009860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294613 RMS 0.000334917 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 35 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9393423403 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000027 0.000164 0.000072 Rot= 1.000000 -0.000023 -0.000024 0.000040 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -626.034845177 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51466722D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.46D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.13D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.61D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64790 -10.17204 -10.17094 -10.16597 Alpha occ. eigenvalues -- -10.16080 -10.15272 -10.15269 -5.27931 -3.64009 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16481 -0.80774 -0.76043 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62025 -0.57006 -0.51462 Alpha occ. eigenvalues -- -0.47204 -0.46754 -0.44922 -0.44090 -0.43058 Alpha occ. eigenvalues -- -0.41328 -0.40907 -0.39081 -0.37098 -0.36574 Alpha occ. eigenvalues -- -0.35569 -0.35469 -0.34006 -0.33068 -0.28822 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00748 0.00511 0.01396 0.01889 0.03325 Alpha virt. eigenvalues -- 0.03658 0.04074 0.05093 0.05549 0.05892 Alpha virt. eigenvalues -- 0.06266 0.07217 0.08217 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09914 0.10344 0.10761 0.11364 0.11567 Alpha virt. eigenvalues -- 0.11923 0.12473 0.12825 0.13472 0.14435 Alpha virt. eigenvalues -- 0.14667 0.15240 0.15688 0.16235 0.16399 Alpha virt. eigenvalues -- 0.17195 0.18164 0.20086 0.20550 0.20801 Alpha virt. eigenvalues -- 0.21162 0.22848 0.22941 0.24350 0.24928 Alpha virt. eigenvalues -- 0.25711 0.26260 0.26755 0.28079 0.29533 Alpha virt. eigenvalues -- 0.30327 0.30501 0.30932 0.32894 0.33465 Alpha virt. eigenvalues -- 0.33976 0.35524 0.36191 0.36942 0.37664 Alpha virt. eigenvalues -- 0.39795 0.41175 0.42059 0.42234 0.43504 Alpha virt. eigenvalues -- 0.44419 0.46179 0.46718 0.47206 0.48924 Alpha virt. eigenvalues -- 0.51196 0.51347 0.52124 0.54722 0.55188 Alpha virt. eigenvalues -- 0.55727 0.57304 0.58155 0.60243 0.60985 Alpha virt. eigenvalues -- 0.62164 0.62996 0.63688 0.63868 0.65070 Alpha virt. eigenvalues -- 0.66338 0.67085 0.67296 0.70545 0.70862 Alpha virt. eigenvalues -- 0.71906 0.72309 0.73381 0.74238 0.75108 Alpha virt. eigenvalues -- 0.75454 0.76407 0.77465 0.80265 0.80928 Alpha virt. eigenvalues -- 0.83216 0.85819 0.86594 0.88230 0.89289 Alpha virt. eigenvalues -- 0.92258 0.94065 0.95494 0.97469 0.98460 Alpha virt. eigenvalues -- 1.04009 1.05304 1.06618 1.08650 1.09060 Alpha virt. eigenvalues -- 1.13135 1.14702 1.15532 1.18226 1.18951 Alpha virt. eigenvalues -- 1.23311 1.23896 1.25462 1.27061 1.28418 Alpha virt. eigenvalues -- 1.29353 1.31090 1.32974 1.35509 1.36836 Alpha virt. eigenvalues -- 1.38097 1.38551 1.40004 1.43553 1.44050 Alpha virt. eigenvalues -- 1.46149 1.47679 1.48686 1.51059 1.52505 Alpha virt. eigenvalues -- 1.57113 1.65108 1.68313 1.69471 1.72955 Alpha virt. eigenvalues -- 1.73774 1.77939 1.80008 1.80559 1.82410 Alpha virt. eigenvalues -- 1.84283 1.86653 1.87292 1.88337 1.89868 Alpha virt. eigenvalues -- 1.91731 1.93569 1.98061 1.99884 2.01973 Alpha virt. eigenvalues -- 2.02943 2.07657 2.09265 2.12033 2.14071 Alpha virt. eigenvalues -- 2.16160 2.18073 2.19648 2.21577 2.22817 Alpha virt. eigenvalues -- 2.23662 2.25747 2.27155 2.28591 2.30710 Alpha virt. eigenvalues -- 2.32578 2.33651 2.34991 2.37577 2.38648 Alpha virt. eigenvalues -- 2.39647 2.42651 2.43693 2.46517 2.47295 Alpha virt. eigenvalues -- 2.51723 2.56440 2.57237 2.60886 2.64467 Alpha virt. eigenvalues -- 2.70412 2.73819 2.75535 2.76779 2.78107 Alpha virt. eigenvalues -- 2.80020 2.80950 2.81516 2.83531 2.84812 Alpha virt. eigenvalues -- 2.87120 2.90080 2.91298 2.98215 3.03614 Alpha virt. eigenvalues -- 3.12033 3.20674 3.21798 3.23711 3.26758 Alpha virt. eigenvalues -- 3.27640 3.28657 3.29443 3.32926 3.35987 Alpha virt. eigenvalues -- 3.40584 3.41901 3.44020 3.44722 3.47407 Alpha virt. eigenvalues -- 3.49549 3.51074 3.52632 3.54733 3.55457 Alpha virt. eigenvalues -- 3.55895 3.58835 3.60645 3.60856 3.63671 Alpha virt. eigenvalues -- 3.65268 3.65860 3.69904 3.72962 3.73978 Alpha virt. eigenvalues -- 3.80073 3.81732 3.85875 3.90929 3.93748 Alpha virt. eigenvalues -- 4.18891 4.19727 4.21134 4.23244 4.23798 Alpha virt. eigenvalues -- 4.27817 4.31083 4.39643 4.41623 4.42258 Alpha virt. eigenvalues -- 4.46355 5.97230 6.40389 6.43806 6.49432 Alpha virt. eigenvalues -- 9.10148 9.10293 9.23271 9.27070 9.46468 Alpha virt. eigenvalues -- 11.54704 11.66559 11.74041 23.85181 23.89540 Alpha virt. eigenvalues -- 23.96529 23.99480 24.01473 24.04318 66.89343 Alpha virt. eigenvalues -- 141.47460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760233 0.239113 0.014395 -0.054221 0.043829 -0.024750 2 Si 0.239113 11.529170 0.297672 -0.062640 -0.043778 0.001782 3 C 0.014395 0.297672 5.730460 0.091199 -0.066956 0.012021 4 C -0.054221 -0.062640 0.091199 5.302188 0.125271 -0.032038 5 C 0.043829 -0.043778 -0.066956 0.125271 5.382889 0.399386 6 H -0.024750 0.001782 0.012021 -0.032038 0.399386 0.608420 7 H -0.082224 0.018666 -0.009714 -0.048980 0.463610 -0.040295 8 H -0.008337 0.014235 -0.069590 0.453693 -0.055051 -0.008734 9 H 0.018988 0.003639 -0.018166 0.396029 -0.043282 -0.000697 10 H -0.015233 -0.006587 0.400696 -0.056111 0.020132 -0.000145 11 H 0.001030 -0.034202 0.383705 -0.018500 0.013637 -0.000184 12 F 0.049148 0.290530 0.017311 -0.008315 -0.025148 -0.000070 13 C -0.030581 0.268209 -0.077751 0.071166 -0.016735 -0.001010 14 C 0.043109 -0.112753 -0.003572 0.004108 -0.016787 -0.000150 15 H -0.001447 -0.002873 -0.000624 -0.000455 -0.000470 0.000001 16 H 0.000501 0.007055 0.000726 0.000309 -0.000076 -0.000000 17 H -0.005008 0.000111 -0.002001 -0.000489 0.001953 0.000007 18 H -0.000485 -0.031480 -0.010954 0.001064 0.001527 0.000008 19 H -0.000897 0.001306 0.007497 -0.006339 -0.001775 0.000031 20 H 0.396533 -0.029384 -0.001321 0.014093 -0.015466 -0.001312 21 H 0.374148 -0.010475 -0.014302 0.013442 -0.035670 -0.012411 7 8 9 10 11 12 1 C -0.082224 -0.008337 0.018988 -0.015233 0.001030 0.049148 2 Si 0.018666 0.014235 0.003639 -0.006587 -0.034202 0.290530 3 C -0.009714 -0.069590 -0.018166 0.400696 0.383705 0.017311 4 C -0.048980 0.453693 0.396029 -0.056111 -0.018500 -0.008315 5 C 0.463610 -0.055051 -0.043282 0.020132 0.013637 -0.025148 6 H -0.040295 -0.008734 -0.000697 -0.000145 -0.000184 -0.000070 7 H 0.588108 0.007963 -0.007863 0.000810 -0.000247 -0.000659 8 H 0.007963 0.604436 -0.040340 0.007584 -0.010803 -0.000153 9 H -0.007863 -0.040340 0.605149 -0.011505 -0.000680 -0.000045 10 H 0.000810 0.007584 -0.011505 0.562946 -0.030077 -0.001541 11 H -0.000247 -0.010803 -0.000680 -0.030077 0.575162 0.000673 12 F -0.000659 -0.000153 -0.000045 -0.001541 0.000673 9.253173 13 C 0.000838 -0.001127 -0.001459 -0.001277 0.001481 -0.023567 14 C -0.000697 -0.000123 0.000347 -0.001719 0.002829 -0.020126 15 H 0.000004 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000030 0.001410 -0.003726 19 H 0.000001 0.000170 0.000022 0.000037 0.000432 0.002367 20 H -0.008450 -0.000138 -0.000180 0.000021 0.000007 -0.002594 21 H 0.007545 0.001018 -0.000136 -0.000136 -0.000178 0.000628 13 14 15 16 17 18 1 C -0.030581 0.043109 -0.001447 0.000501 -0.005008 -0.000485 2 Si 0.268209 -0.112753 -0.002873 0.007055 0.000111 -0.031480 3 C -0.077751 -0.003572 -0.000624 0.000726 -0.002001 -0.010954 4 C 0.071166 0.004108 -0.000455 0.000309 -0.000489 0.001064 5 C -0.016735 -0.016787 -0.000470 -0.000076 0.001953 0.001527 6 H -0.001010 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000838 -0.000697 0.000004 -0.000000 0.000006 0.000003 8 H -0.001127 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001459 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001277 -0.001719 0.000006 0.000004 0.000001 0.000030 11 H 0.001481 0.002829 0.000005 -0.000015 0.000015 0.001410 12 F -0.023567 -0.020126 0.003298 -0.000235 -0.000509 -0.003726 13 C 5.537967 0.072694 -0.069333 -0.028783 -0.045784 0.413378 14 C 0.072694 5.339365 0.444967 0.396285 0.415662 -0.026715 15 H -0.069333 0.444967 0.548000 -0.031161 -0.031750 -0.005094 16 H -0.028783 0.396285 -0.031161 0.586927 -0.032748 -0.007441 17 H -0.045784 0.415662 -0.031750 -0.032748 0.577065 0.007485 18 H 0.413378 -0.026715 -0.005094 -0.007441 0.007485 0.572283 19 H 0.377928 -0.039592 0.007425 -0.007826 -0.005881 -0.035222 20 H -0.004183 0.002003 0.000072 0.000009 -0.000206 -0.000101 21 H 0.009888 -0.002950 0.000087 -0.000100 0.000592 -0.000046 19 20 21 1 C -0.000897 0.396533 0.374148 2 Si 0.001306 -0.029384 -0.010475 3 C 0.007497 -0.001321 -0.014302 4 C -0.006339 0.014093 0.013442 5 C -0.001775 -0.015466 -0.035670 6 H 0.000031 -0.001312 -0.012411 7 H 0.000001 -0.008450 0.007545 8 H 0.000170 -0.000138 0.001018 9 H 0.000022 -0.000180 -0.000136 10 H 0.000037 0.000021 -0.000136 11 H 0.000432 0.000007 -0.000178 12 F 0.002367 -0.002594 0.000628 13 C 0.377928 -0.004183 0.009888 14 C -0.039592 0.002003 -0.002950 15 H 0.007425 0.000072 0.000087 16 H -0.007826 0.000009 -0.000100 17 H -0.005881 -0.000206 0.000592 18 H -0.035222 -0.000101 -0.000046 19 H 0.579604 0.000100 -0.000064 20 H 0.000100 0.560977 -0.031832 21 H -0.000064 -0.031832 0.578079 Mulliken charges: 1 1 C -0.717845 2 Si 1.662685 3 C -0.680730 4 C -0.184473 5 C -0.131041 6 H 0.100139 7 H 0.111576 8 H 0.105229 9 H 0.100179 10 H 0.132065 11 H 0.114498 12 F -0.530441 13 C -0.451960 14 C -0.496186 15 H 0.139339 16 H 0.116572 17 H 0.121470 18 H 0.124020 19 H 0.120678 20 H 0.121352 21 H 0.122874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473619 2 Si 1.662685 3 C -0.434167 4 C 0.020935 5 C 0.080674 12 F -0.530441 13 C -0.207262 14 C -0.118805 APT charges: 1 1 C -0.294385 2 Si 1.581095 3 C -0.290984 4 C 0.115267 5 C 0.120400 6 H -0.059553 7 H -0.040129 8 H -0.044614 9 H -0.054515 10 H -0.019493 11 H -0.002759 12 F -0.695597 13 C -0.276776 14 C 0.091135 15 H -0.007636 16 H -0.046743 17 H -0.015103 18 H -0.026157 19 H -0.013834 20 H -0.008829 21 H -0.010790 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.314004 2 Si 1.581095 3 C -0.313236 4 C 0.016138 5 C 0.020718 12 F -0.695597 13 C -0.316767 14 C 0.021653 Electronic spatial extent (au): = 1312.7416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3886 Y= 0.5027 Z= -1.7663 Tot= 1.8771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2836 YY= -57.9060 ZZ= -60.6548 XY= 0.3357 XZ= -1.9408 YZ= 1.3214 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3311 YY= 0.7088 ZZ= -2.0400 XY= 0.3357 XZ= -1.9408 YZ= 1.3214 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1155 YYY= -6.4863 ZZZ= 4.9879 XYY= 2.1020 XXY= -3.2411 XXZ= 4.4310 XZZ= -1.2403 YZZ= 2.0585 YYZ= 3.1043 XYZ= 2.4127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5491 YYYY= -363.3502 ZZZZ= -288.9660 XXXY= -7.4328 XXXZ= 4.0190 YYYX= -6.3885 YYYZ= -8.9118 ZZZX= 2.2886 ZZZY= -3.1513 XXYY= -256.2330 XXZZ= -242.0960 YYZZ= -107.1579 XXYZ= -5.0840 YYXZ= 1.6530 ZZXY= 1.3492 N-N= 4.849393423403D+02 E-N=-2.446227951261D+03 KE= 6.240394197038D+02 Exact polarizability: 108.077 0.774 88.512 -0.636 2.807 80.901 Approx polarizability: 132.848 -0.448 124.781 -0.206 0.460 122.106 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061889 -0.000254253 -0.000278467 2 14 0.000074980 0.000284638 -0.000022344 3 6 -0.000089514 -0.000205463 -0.000275552 4 6 -0.000979884 0.001199692 0.000440648 5 6 0.001279393 0.000753300 0.000831353 6 1 -0.000323873 -0.000411730 -0.000278781 7 1 -0.000354400 -0.000294752 -0.000193761 8 1 0.000204911 -0.000391621 -0.000084586 9 1 0.000176128 -0.000519092 -0.000201587 10 1 -0.000057600 0.000020655 -0.000011984 11 1 0.000110759 -0.000071622 0.000045721 12 9 -0.000011197 -0.000038219 0.000004091 13 6 -0.000090069 -0.000053429 0.000015193 14 6 0.000012706 -0.000046959 0.000003107 15 1 0.000002403 0.000014980 0.000004753 16 1 0.000004515 0.000018738 0.000001977 17 1 0.000003682 -0.000001666 0.000000393 18 1 0.000050614 0.000017923 -0.000016394 19 1 0.000002283 -0.000003866 -0.000002166 20 1 -0.000151252 -0.000011574 0.000007578 21 1 0.000073526 -0.000005678 0.000010807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279393 RMS 0.000334881 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 35 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9406462345 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000093 -0.000030 0.000013 Rot= 1.000000 0.000033 -0.000003 -0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034845075 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51099392D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.84D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.84D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10924 -24.64785 -10.17204 -10.17107 -10.16596 Alpha occ. eigenvalues -- -10.16079 -10.15277 -10.15256 -5.27925 -3.64004 Alpha occ. eigenvalues -- -3.63656 -3.63583 -1.16476 -0.80781 -0.76042 Alpha occ. eigenvalues -- -0.71200 -0.65207 -0.62023 -0.57017 -0.51455 Alpha occ. eigenvalues -- -0.47208 -0.46753 -0.44922 -0.44086 -0.43066 Alpha occ. eigenvalues -- -0.41340 -0.40902 -0.39080 -0.37089 -0.36555 Alpha occ. eigenvalues -- -0.35563 -0.35446 -0.34041 -0.33087 -0.28823 Alpha occ. eigenvalues -- -0.28357 Alpha virt. eigenvalues -- -0.00749 0.00511 0.01397 0.01888 0.03328 Alpha virt. eigenvalues -- 0.03659 0.04072 0.05094 0.05544 0.05894 Alpha virt. eigenvalues -- 0.06265 0.07220 0.08216 0.08568 0.08831 Alpha virt. eigenvalues -- 0.09914 0.10341 0.10762 0.11357 0.11570 Alpha virt. eigenvalues -- 0.11924 0.12472 0.12823 0.13471 0.14428 Alpha virt. eigenvalues -- 0.14677 0.15247 0.15689 0.16228 0.16397 Alpha virt. eigenvalues -- 0.17199 0.18174 0.20070 0.20548 0.20802 Alpha virt. eigenvalues -- 0.21169 0.22863 0.22946 0.24347 0.24938 Alpha virt. eigenvalues -- 0.25701 0.26260 0.26758 0.28066 0.29516 Alpha virt. eigenvalues -- 0.30327 0.30498 0.30918 0.32890 0.33444 Alpha virt. eigenvalues -- 0.33977 0.35532 0.36197 0.36941 0.37667 Alpha virt. eigenvalues -- 0.39805 0.41169 0.42058 0.42235 0.43541 Alpha virt. eigenvalues -- 0.44424 0.46202 0.46706 0.47223 0.48902 Alpha virt. eigenvalues -- 0.51197 0.51346 0.52128 0.54723 0.55203 Alpha virt. eigenvalues -- 0.55720 0.57298 0.58138 0.60218 0.60992 Alpha virt. eigenvalues -- 0.62148 0.63000 0.63681 0.63849 0.65075 Alpha virt. eigenvalues -- 0.66342 0.67063 0.67314 0.70543 0.70848 Alpha virt. eigenvalues -- 0.71899 0.72292 0.73433 0.74262 0.75121 Alpha virt. eigenvalues -- 0.75442 0.76411 0.77454 0.80268 0.80932 Alpha virt. eigenvalues -- 0.83220 0.85856 0.86590 0.88234 0.89269 Alpha virt. eigenvalues -- 0.92233 0.94054 0.95519 0.97382 0.98511 Alpha virt. eigenvalues -- 1.03938 1.05346 1.06698 1.08614 1.09047 Alpha virt. eigenvalues -- 1.13127 1.14736 1.15582 1.18227 1.18937 Alpha virt. eigenvalues -- 1.23325 1.23877 1.25461 1.27040 1.28440 Alpha virt. eigenvalues -- 1.29373 1.31061 1.32883 1.35477 1.36895 Alpha virt. eigenvalues -- 1.38141 1.38589 1.39942 1.43560 1.44110 Alpha virt. eigenvalues -- 1.46141 1.47685 1.48667 1.51033 1.52505 Alpha virt. eigenvalues -- 1.57121 1.65115 1.68292 1.69490 1.72971 Alpha virt. eigenvalues -- 1.73795 1.77990 1.80042 1.80538 1.82442 Alpha virt. eigenvalues -- 1.84253 1.86768 1.87307 1.88301 1.89862 Alpha virt. eigenvalues -- 1.91666 1.93562 1.98033 1.99887 2.02053 Alpha virt. eigenvalues -- 2.02941 2.07582 2.09173 2.12009 2.14108 Alpha virt. eigenvalues -- 2.16157 2.18096 2.19721 2.21571 2.22846 Alpha virt. eigenvalues -- 2.23679 2.25755 2.27178 2.28587 2.30624 Alpha virt. eigenvalues -- 2.32569 2.33644 2.35000 2.37580 2.38629 Alpha virt. eigenvalues -- 2.39563 2.42690 2.43754 2.46499 2.47332 Alpha virt. eigenvalues -- 2.51866 2.56451 2.57016 2.60931 2.64468 Alpha virt. eigenvalues -- 2.70417 2.73789 2.75533 2.76757 2.78183 Alpha virt. eigenvalues -- 2.80006 2.80980 2.81606 2.83463 2.84859 Alpha virt. eigenvalues -- 2.87085 2.90083 2.91187 2.98216 3.03761 Alpha virt. eigenvalues -- 3.12004 3.20445 3.21810 3.23711 3.26764 Alpha virt. eigenvalues -- 3.27559 3.28669 3.29519 3.32856 3.35982 Alpha virt. eigenvalues -- 3.40570 3.41898 3.44036 3.44730 3.47434 Alpha virt. eigenvalues -- 3.49579 3.51117 3.52611 3.54713 3.55443 Alpha virt. eigenvalues -- 3.55932 3.58836 3.60633 3.60870 3.63594 Alpha virt. eigenvalues -- 3.65379 3.65877 3.69880 3.72927 3.73954 Alpha virt. eigenvalues -- 3.80085 3.81781 3.85844 3.90961 3.93714 Alpha virt. eigenvalues -- 4.18909 4.19701 4.21146 4.23236 4.23798 Alpha virt. eigenvalues -- 4.27871 4.31092 4.39537 4.41594 4.42291 Alpha virt. eigenvalues -- 4.46496 5.97213 6.40394 6.43809 6.49438 Alpha virt. eigenvalues -- 9.10153 9.10298 9.23273 9.27072 9.46469 Alpha virt. eigenvalues -- 11.54698 11.66558 11.74028 23.85189 23.89532 Alpha virt. eigenvalues -- 23.96524 23.99493 24.01473 24.04340 66.89344 Alpha virt. eigenvalues -- 141.47444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761921 0.238645 0.014197 -0.054313 0.043069 -0.024019 2 Si 0.238645 11.529418 0.297249 -0.062551 -0.042608 0.001698 3 C 0.014197 0.297249 5.729652 0.093549 -0.066778 0.012341 4 C -0.054313 -0.062551 0.093549 5.302272 0.122692 -0.032514 5 C 0.043069 -0.042608 -0.066778 0.122692 5.383784 0.398565 6 H -0.024019 0.001698 0.012341 -0.032514 0.398565 0.608790 7 H -0.082756 0.018594 -0.009903 -0.048772 0.464347 -0.040308 8 H -0.008283 0.014186 -0.070865 0.453572 -0.053580 -0.008717 9 H 0.018937 0.003636 -0.018892 0.396018 -0.042509 -0.000713 10 H -0.015241 -0.006579 0.400664 -0.056448 0.020402 -0.000150 11 H 0.001019 -0.034085 0.383939 -0.018453 0.013510 -0.000185 12 F 0.049141 0.290403 0.017423 -0.008227 -0.025255 -0.000070 13 C -0.030544 0.267856 -0.077245 0.071271 -0.017197 -0.001006 14 C 0.042978 -0.112520 -0.003692 0.003935 -0.016620 -0.000153 15 H -0.001448 -0.002846 -0.000622 -0.000460 -0.000467 0.000001 16 H 0.000498 0.007065 0.000729 0.000308 -0.000079 -0.000000 17 H -0.004994 0.000088 -0.002005 -0.000487 0.001953 0.000007 18 H -0.000460 -0.031425 -0.010934 0.001009 0.001518 0.000008 19 H -0.000881 0.001324 0.007508 -0.006333 -0.001778 0.000031 20 H 0.396798 -0.029314 -0.001225 0.014096 -0.015903 -0.001311 21 H 0.373740 -0.010400 -0.014352 0.013572 -0.035534 -0.012414 7 8 9 10 11 12 1 C -0.082756 -0.008283 0.018937 -0.015241 0.001019 0.049141 2 Si 0.018594 0.014186 0.003636 -0.006579 -0.034085 0.290403 3 C -0.009903 -0.070865 -0.018892 0.400664 0.383939 0.017423 4 C -0.048772 0.453572 0.396018 -0.056448 -0.018453 -0.008227 5 C 0.464347 -0.053580 -0.042509 0.020402 0.013510 -0.025255 6 H -0.040308 -0.008717 -0.000713 -0.000150 -0.000185 -0.000070 7 H 0.587749 0.007869 -0.007781 0.000807 -0.000239 -0.000659 8 H 0.007869 0.604401 -0.040338 0.007661 -0.010818 -0.000154 9 H -0.007781 -0.040338 0.605080 -0.011580 -0.000656 -0.000046 10 H 0.000807 0.007661 -0.011580 0.563155 -0.030030 -0.001551 11 H -0.000239 -0.010818 -0.000656 -0.030030 0.575015 0.000664 12 F -0.000659 -0.000154 -0.000046 -0.001551 0.000664 9.253196 13 C 0.000846 -0.001135 -0.001455 -0.001247 0.001376 -0.023504 14 C -0.000700 -0.000109 0.000351 -0.001701 0.002821 -0.020220 15 H 0.000004 0.000003 0.000000 0.000006 0.000005 0.003299 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000058 -0.000001 0.000028 0.001416 -0.003724 19 H 0.000001 0.000171 0.000022 0.000037 0.000433 0.002368 20 H -0.008459 -0.000135 -0.000178 0.000021 0.000006 -0.002598 21 H 0.007558 0.001002 -0.000137 -0.000137 -0.000175 0.000629 13 14 15 16 17 18 1 C -0.030544 0.042978 -0.001448 0.000498 -0.004994 -0.000460 2 Si 0.267856 -0.112520 -0.002846 0.007065 0.000088 -0.031425 3 C -0.077245 -0.003692 -0.000622 0.000729 -0.002005 -0.010934 4 C 0.071271 0.003935 -0.000460 0.000308 -0.000487 0.001009 5 C -0.017197 -0.016620 -0.000467 -0.000079 0.001953 0.001518 6 H -0.001006 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000846 -0.000700 0.000004 -0.000000 0.000006 0.000003 8 H -0.001135 -0.000109 0.000003 -0.000001 0.000010 0.000058 9 H -0.001455 0.000351 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001247 -0.001701 0.000006 0.000004 0.000001 0.000028 11 H 0.001376 0.002821 0.000005 -0.000015 0.000015 0.001416 12 F -0.023504 -0.020220 0.003299 -0.000234 -0.000508 -0.003724 13 C 5.538831 0.072145 -0.069325 -0.028750 -0.045826 0.413361 14 C 0.072145 5.339611 0.444949 0.396253 0.415707 -0.026723 15 H -0.069325 0.444949 0.547993 -0.031159 -0.031756 -0.005095 16 H -0.028750 0.396253 -0.031159 0.586924 -0.032753 -0.007440 17 H -0.045826 0.415707 -0.031756 -0.032753 0.577106 0.007487 18 H 0.413361 -0.026723 -0.005095 -0.007440 0.007487 0.572284 19 H 0.377871 -0.039613 0.007425 -0.007827 -0.005882 -0.035214 20 H -0.004224 0.001998 0.000073 0.000009 -0.000204 -0.000101 21 H 0.009924 -0.002977 0.000087 -0.000100 0.000591 -0.000046 19 20 21 1 C -0.000881 0.396798 0.373740 2 Si 0.001324 -0.029314 -0.010400 3 C 0.007508 -0.001225 -0.014352 4 C -0.006333 0.014096 0.013572 5 C -0.001778 -0.015903 -0.035534 6 H 0.000031 -0.001311 -0.012414 7 H 0.000001 -0.008459 0.007558 8 H 0.000171 -0.000135 0.001002 9 H 0.000022 -0.000178 -0.000137 10 H 0.000037 0.000021 -0.000137 11 H 0.000433 0.000006 -0.000175 12 F 0.002368 -0.002598 0.000629 13 C 0.377871 -0.004224 0.009924 14 C -0.039613 0.001998 -0.002977 15 H 0.007425 0.000073 0.000087 16 H -0.007827 0.000009 -0.000100 17 H -0.005882 -0.000204 0.000591 18 H -0.035214 -0.000101 -0.000046 19 H 0.579680 0.000100 -0.000068 20 H 0.000100 0.560897 -0.031753 21 H -0.000068 -0.031753 0.578082 Mulliken charges: 1 1 C -0.718004 2 Si 1.662167 3 C -0.680737 4 C -0.183734 5 C -0.131530 6 H 0.100118 7 H 0.111797 8 H 0.105202 9 H 0.100241 10 H 0.131878 11 H 0.114440 12 F -0.530374 13 C -0.452019 14 C -0.495721 15 H 0.139334 16 H 0.116568 17 H 0.121443 18 H 0.123990 19 H 0.120625 20 H 0.121406 21 H 0.122909 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473689 2 Si 1.662167 3 C -0.434419 4 C 0.021709 5 C 0.080385 12 F -0.530374 13 C -0.207404 14 C -0.118376 APT charges: 1 1 C -0.294214 2 Si 1.580850 3 C -0.291247 4 C 0.115333 5 C 0.120473 6 H -0.059538 7 H -0.039609 8 H -0.044568 9 H -0.054391 10 H -0.019916 11 H -0.002944 12 F -0.695694 13 C -0.276850 14 C 0.091147 15 H -0.007644 16 H -0.046775 17 H -0.015150 18 H -0.026109 19 H -0.013851 20 H -0.008684 21 H -0.010619 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313517 2 Si 1.580850 3 C -0.314107 4 C 0.016374 5 C 0.021326 12 F -0.695694 13 C -0.316809 14 C 0.021579 Electronic spatial extent (au): = 1312.7151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3892 Y= 0.5048 Z= -1.7667 Tot= 1.8782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2823 YY= -57.9223 ZZ= -60.6398 XY= 0.3422 XZ= -1.9447 YZ= 1.3402 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3325 YY= 0.6925 ZZ= -2.0250 XY= 0.3422 XZ= -1.9447 YZ= 1.3402 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1124 YYY= -6.4606 ZZZ= 4.9834 XYY= 2.1210 XXY= -3.2699 XXZ= 4.4458 XZZ= -1.2675 YZZ= 2.0575 YYZ= 3.1026 XYZ= 2.3780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5731 YYYY= -363.4458 ZZZZ= -288.9357 XXXY= -7.3770 XXXZ= 3.9802 YYYX= -6.4109 YYYZ= -8.9340 ZZZX= 2.2850 ZZZY= -3.1233 XXYY= -256.2170 XXZZ= -242.0549 YYZZ= -107.1573 XXYZ= -5.0009 YYXZ= 1.6538 ZZXY= 1.3653 N-N= 4.849406462345D+02 E-N=-2.446231466376D+03 KE= 6.240396958419D+02 Exact polarizability: 108.090 0.772 88.499 -0.631 2.816 80.908 Approx polarizability: 132.881 -0.466 124.744 -0.202 0.484 122.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067035 -0.000196549 -0.000382610 2 14 -0.000083407 0.000008530 -0.000040637 3 6 0.000049367 0.000177212 0.000422873 4 6 0.000217265 -0.001458735 -0.000237321 5 6 0.000676939 0.001176722 0.000336206 6 1 -0.000093034 -0.000036808 -0.000019623 7 1 -0.000432826 -0.000531232 -0.000328343 8 1 -0.000236623 0.000717713 0.000233932 9 1 -0.000079173 0.000110754 0.000012104 10 1 0.000092489 -0.000103973 -0.000014054 11 1 -0.000173280 0.000036145 -0.000028240 12 9 0.000013871 0.000001045 0.000033070 13 6 -0.000000772 -0.000000632 0.000014589 14 6 0.000001593 -0.000014536 -0.000012572 15 1 -0.000003811 0.000004809 0.000001737 16 1 0.000002103 0.000006768 0.000001029 17 1 0.000001630 -0.000000017 0.000003879 18 1 0.000008039 0.000003949 -0.000010162 19 1 0.000005377 -0.000003490 -0.000001263 20 1 -0.000158521 0.000047592 -0.000031316 21 1 0.000125740 0.000054731 0.000046723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458735 RMS 0.000306899 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 36 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9364020462 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000093 0.000030 -0.000013 Rot= 1.000000 -0.000033 0.000003 0.000000 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034845098 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52233249D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.90D-07 4.57D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.97D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10936 -24.64789 -10.17191 -10.17093 -10.16600 Alpha occ. eigenvalues -- -10.16084 -10.15284 -10.15265 -5.27937 -3.64016 Alpha occ. eigenvalues -- -3.63668 -3.63595 -1.16479 -0.80767 -0.76046 Alpha occ. eigenvalues -- -0.71206 -0.65213 -0.62030 -0.56995 -0.51465 Alpha occ. eigenvalues -- -0.47205 -0.46750 -0.44926 -0.44095 -0.43039 Alpha occ. eigenvalues -- -0.41320 -0.40905 -0.39093 -0.37112 -0.36575 Alpha occ. eigenvalues -- -0.35565 -0.35497 -0.33983 -0.33041 -0.28832 Alpha occ. eigenvalues -- -0.28387 Alpha virt. eigenvalues -- -0.00749 0.00507 0.01397 0.01892 0.03323 Alpha virt. eigenvalues -- 0.03655 0.04072 0.05093 0.05551 0.05894 Alpha virt. eigenvalues -- 0.06266 0.07216 0.08214 0.08559 0.08834 Alpha virt. eigenvalues -- 0.09909 0.10352 0.10761 0.11367 0.11569 Alpha virt. eigenvalues -- 0.11922 0.12465 0.12823 0.13474 0.14448 Alpha virt. eigenvalues -- 0.14666 0.15233 0.15682 0.16235 0.16392 Alpha virt. eigenvalues -- 0.17196 0.18162 0.20090 0.20545 0.20809 Alpha virt. eigenvalues -- 0.21152 0.22846 0.22937 0.24354 0.24924 Alpha virt. eigenvalues -- 0.25715 0.26264 0.26760 0.28096 0.29532 Alpha virt. eigenvalues -- 0.30316 0.30529 0.30938 0.32908 0.33463 Alpha virt. eigenvalues -- 0.33960 0.35520 0.36186 0.36943 0.37649 Alpha virt. eigenvalues -- 0.39788 0.41185 0.42064 0.42235 0.43461 Alpha virt. eigenvalues -- 0.44427 0.46175 0.46713 0.47208 0.48905 Alpha virt. eigenvalues -- 0.51208 0.51345 0.52135 0.54718 0.55175 Alpha virt. eigenvalues -- 0.55731 0.57293 0.58163 0.60262 0.60990 Alpha virt. eigenvalues -- 0.62158 0.62994 0.63683 0.63872 0.65071 Alpha virt. eigenvalues -- 0.66345 0.67089 0.67327 0.70556 0.70845 Alpha virt. eigenvalues -- 0.71900 0.72302 0.73395 0.74223 0.75114 Alpha virt. eigenvalues -- 0.75444 0.76403 0.77436 0.80258 0.80933 Alpha virt. eigenvalues -- 0.83222 0.85830 0.86584 0.88222 0.89274 Alpha virt. eigenvalues -- 0.92247 0.94087 0.95549 0.97550 0.98338 Alpha virt. eigenvalues -- 1.04082 1.05330 1.06642 1.08513 1.09036 Alpha virt. eigenvalues -- 1.13122 1.14702 1.15472 1.18228 1.18962 Alpha virt. eigenvalues -- 1.23312 1.23906 1.25433 1.27081 1.28442 Alpha virt. eigenvalues -- 1.29363 1.31092 1.33008 1.35475 1.36856 Alpha virt. eigenvalues -- 1.38132 1.38565 1.39973 1.43552 1.44056 Alpha virt. eigenvalues -- 1.46125 1.47683 1.48688 1.51037 1.52511 Alpha virt. eigenvalues -- 1.57128 1.65106 1.68291 1.69475 1.72957 Alpha virt. eigenvalues -- 1.73769 1.77913 1.80007 1.80541 1.82417 Alpha virt. eigenvalues -- 1.84328 1.86601 1.87256 1.88443 1.89894 Alpha virt. eigenvalues -- 1.91699 1.93564 1.98014 1.99881 2.02081 Alpha virt. eigenvalues -- 2.02874 2.07625 2.09238 2.11995 2.14057 Alpha virt. eigenvalues -- 2.16138 2.18111 2.19644 2.21527 2.22858 Alpha virt. eigenvalues -- 2.23706 2.25746 2.27115 2.28571 2.30760 Alpha virt. eigenvalues -- 2.32592 2.33644 2.35015 2.37580 2.38638 Alpha virt. eigenvalues -- 2.39640 2.42699 2.43640 2.46514 2.47266 Alpha virt. eigenvalues -- 2.51752 2.56376 2.57369 2.60867 2.64469 Alpha virt. eigenvalues -- 2.70410 2.73798 2.75552 2.76801 2.78032 Alpha virt. eigenvalues -- 2.80017 2.80911 2.81485 2.83500 2.84805 Alpha virt. eigenvalues -- 2.87142 2.90155 2.91242 2.98234 3.03441 Alpha virt. eigenvalues -- 3.12055 3.20838 3.21804 3.23703 3.26793 Alpha virt. eigenvalues -- 3.27720 3.28670 3.29392 3.32969 3.35961 Alpha virt. eigenvalues -- 3.40612 3.41868 3.44001 3.44728 3.47383 Alpha virt. eigenvalues -- 3.49550 3.51045 3.52594 3.54730 3.55508 Alpha virt. eigenvalues -- 3.55912 3.58716 3.60725 3.60840 3.63612 Alpha virt. eigenvalues -- 3.65320 3.65855 3.69959 3.72971 3.73960 Alpha virt. eigenvalues -- 3.80088 3.81685 3.85889 3.90890 3.93780 Alpha virt. eigenvalues -- 4.18890 4.19724 4.21143 4.23239 4.23795 Alpha virt. eigenvalues -- 4.27737 4.31094 4.39797 4.41663 4.42108 Alpha virt. eigenvalues -- 4.46266 5.97242 6.40388 6.43804 6.49432 Alpha virt. eigenvalues -- 9.10150 9.10295 9.23267 9.27066 9.46463 Alpha virt. eigenvalues -- 11.54726 11.66562 11.74052 23.85175 23.89534 Alpha virt. eigenvalues -- 23.96526 23.99464 24.01472 24.04308 66.89344 Alpha virt. eigenvalues -- 141.47477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760372 0.238834 0.014144 -0.053161 0.041398 -0.024379 2 Si 0.238834 11.529132 0.298187 -0.063974 -0.043055 0.001779 3 C 0.014144 0.298187 5.729600 0.092022 -0.067216 0.011979 4 C -0.053161 -0.063974 0.092022 5.300008 0.128026 -0.032723 5 C 0.041398 -0.043055 -0.067216 0.128026 5.382631 0.399739 6 H -0.024379 0.001779 0.011979 -0.032723 0.399739 0.608487 7 H -0.080746 0.018653 -0.009725 -0.050311 0.463373 -0.040309 8 H -0.008181 0.014435 -0.069188 0.453220 -0.055533 -0.008822 9 H 0.018614 0.003700 -0.018872 0.396810 -0.042736 -0.000684 10 H -0.015244 -0.006601 0.400945 -0.056106 0.020010 -0.000144 11 H 0.000889 -0.034340 0.383456 -0.018056 0.013695 -0.000186 12 F 0.049347 0.290533 0.017189 -0.008154 -0.025485 -0.000069 13 C -0.029565 0.268128 -0.077560 0.070769 -0.017049 -0.000989 14 C 0.043084 -0.112972 -0.003772 0.004312 -0.016928 -0.000151 15 H -0.001444 -0.002857 -0.000620 -0.000455 -0.000468 0.000001 16 H 0.000501 0.007064 0.000728 0.000305 -0.000073 -0.000000 17 H -0.005048 0.000138 -0.001998 -0.000491 0.001972 0.000007 18 H -0.000535 -0.031433 -0.010908 0.001059 0.001538 0.000008 19 H -0.000915 0.001354 0.007486 -0.006332 -0.001759 0.000031 20 H 0.396121 -0.029279 -0.001342 0.014208 -0.015430 -0.001326 21 H 0.374250 -0.010591 -0.014233 0.013179 -0.035355 -0.012322 7 8 9 10 11 12 1 C -0.080746 -0.008181 0.018614 -0.015244 0.000889 0.049347 2 Si 0.018653 0.014435 0.003700 -0.006601 -0.034340 0.290533 3 C -0.009725 -0.069188 -0.018872 0.400945 0.383456 0.017189 4 C -0.050311 0.453220 0.396810 -0.056106 -0.018056 -0.008154 5 C 0.463373 -0.055533 -0.042736 0.020010 0.013695 -0.025485 6 H -0.040309 -0.008822 -0.000684 -0.000144 -0.000186 -0.000069 7 H 0.588284 0.008066 -0.007888 0.000821 -0.000252 -0.000644 8 H 0.008066 0.604843 -0.040326 0.007567 -0.010793 -0.000155 9 H -0.007888 -0.040326 0.604816 -0.011500 -0.000682 -0.000045 10 H 0.000821 0.007567 -0.011500 0.562929 -0.030148 -0.001543 11 H -0.000252 -0.010793 -0.000682 -0.030148 0.575224 0.000675 12 F -0.000644 -0.000155 -0.000045 -0.001543 0.000675 9.253208 13 C 0.000832 -0.001121 -0.001452 -0.001271 0.001559 -0.023502 14 C -0.000685 -0.000134 0.000345 -0.001727 0.002825 -0.020153 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003295 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000030 0.001401 -0.003721 19 H 0.000000 0.000170 0.000022 0.000037 0.000433 0.002364 20 H -0.008441 -0.000144 -0.000179 0.000019 0.000008 -0.002603 21 H 0.007467 0.001023 -0.000131 -0.000135 -0.000178 0.000632 13 14 15 16 17 18 1 C -0.029565 0.043084 -0.001444 0.000501 -0.005048 -0.000535 2 Si 0.268128 -0.112972 -0.002857 0.007064 0.000138 -0.031433 3 C -0.077560 -0.003772 -0.000620 0.000728 -0.001998 -0.010908 4 C 0.070769 0.004312 -0.000455 0.000305 -0.000491 0.001059 5 C -0.017049 -0.016928 -0.000468 -0.000073 0.001972 0.001538 6 H -0.000989 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000832 -0.000685 0.000003 -0.000000 0.000006 0.000003 8 H -0.001121 -0.000134 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001271 -0.001727 0.000006 0.000004 0.000001 0.000030 11 H 0.001559 0.002825 0.000005 -0.000015 0.000015 0.001401 12 F -0.023502 -0.020153 0.003295 -0.000234 -0.000508 -0.003721 13 C 5.536977 0.073428 -0.069328 -0.028794 -0.045754 0.413453 14 C 0.073428 5.339243 0.444973 0.396302 0.415571 -0.026813 15 H -0.069328 0.444973 0.547952 -0.031151 -0.031766 -0.005095 16 H -0.028794 0.396302 -0.031151 0.586880 -0.032750 -0.007437 17 H -0.045754 0.415571 -0.031766 -0.032750 0.577175 0.007489 18 H 0.413453 -0.026813 -0.005095 -0.007437 0.007489 0.572212 19 H 0.377929 -0.039652 0.007423 -0.007822 -0.005885 -0.035213 20 H -0.004122 0.001945 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009720 -0.002854 0.000086 -0.000101 0.000596 -0.000046 19 20 21 1 C -0.000915 0.396121 0.374250 2 Si 0.001354 -0.029279 -0.010591 3 C 0.007486 -0.001342 -0.014233 4 C -0.006332 0.014208 0.013179 5 C -0.001759 -0.015430 -0.035355 6 H 0.000031 -0.001326 -0.012322 7 H 0.000000 -0.008441 0.007467 8 H 0.000170 -0.000144 0.001023 9 H 0.000022 -0.000179 -0.000131 10 H 0.000037 0.000019 -0.000135 11 H 0.000433 0.000008 -0.000178 12 F 0.002364 -0.002603 0.000632 13 C 0.377929 -0.004122 0.009720 14 C -0.039652 0.001945 -0.002854 15 H 0.007423 0.000073 0.000086 16 H -0.007822 0.000009 -0.000101 17 H -0.005885 -0.000202 0.000596 18 H -0.035213 -0.000100 -0.000046 19 H 0.579572 0.000100 -0.000065 20 H 0.000100 0.561214 -0.031877 21 H -0.000065 -0.031877 0.577881 Mulliken charges: 1 1 C -0.718335 2 Si 1.663166 3 C -0.680301 4 C -0.184154 5 C -0.131295 6 H 0.100074 7 H 0.111492 8 H 0.105005 9 H 0.100189 10 H 0.132049 11 H 0.114464 12 F -0.530426 13 C -0.452289 14 C -0.496187 15 H 0.139364 16 H 0.116586 17 H 0.121423 18 H 0.124052 19 H 0.120723 20 H 0.121350 21 H 0.123055 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473931 2 Si 1.663166 3 C -0.433788 4 C 0.021039 5 C 0.080270 12 F -0.530426 13 C -0.207514 14 C -0.118815 APT charges: 1 1 C -0.294131 2 Si 1.581464 3 C -0.291127 4 C 0.115178 5 C 0.120437 6 H -0.059684 7 H -0.040232 8 H -0.045125 9 H -0.054571 10 H -0.019635 11 H -0.002884 12 F -0.695603 13 C -0.276776 14 C 0.091129 15 H -0.007630 16 H -0.046729 17 H -0.015190 18 H -0.026026 19 H -0.013823 20 H -0.008639 21 H -0.010404 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313173 2 Si 1.581464 3 C -0.313646 4 C 0.015482 5 C 0.020521 12 F -0.695603 13 C -0.316625 14 C 0.021580 Electronic spatial extent (au): = 1312.7917 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3862 Y= 0.5038 Z= -1.7671 Tot= 1.8776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2660 YY= -57.9028 ZZ= -60.6735 XY= 0.3478 XZ= -1.9468 YZ= 1.3088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3481 YY= 0.7113 ZZ= -2.0594 XY= 0.3478 XZ= -1.9468 YZ= 1.3088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0669 YYY= -6.4743 ZZZ= 5.0028 XYY= 2.1197 XXY= -3.2713 XXZ= 4.4386 XZZ= -1.2004 YZZ= 2.0578 YYZ= 3.0883 XYZ= 2.4326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2854 YYYY= -363.3330 ZZZZ= -289.0217 XXXY= -7.4174 XXXZ= 3.9518 YYYX= -6.3381 YYYZ= -8.9000 ZZZX= 2.2528 ZZZY= -3.1649 XXYY= -256.2645 XXZZ= -242.1426 YYZZ= -107.1542 XXYZ= -5.1139 YYXZ= 1.6873 ZZXY= 1.3515 N-N= 4.849364020462D+02 E-N=-2.446221084129D+03 KE= 6.240390934253D+02 Exact polarizability: 108.062 0.786 88.522 -0.635 2.796 80.893 Approx polarizability: 132.815 -0.425 124.812 -0.216 0.439 122.082 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065281 0.000196140 0.000382510 2 14 0.000084276 -0.000009108 0.000040398 3 6 -0.000047339 -0.000178880 -0.000423619 4 6 -0.000218900 0.001457294 0.000213481 5 6 -0.000685440 -0.001173635 -0.000314770 6 1 0.000093678 0.000034410 0.000020436 7 1 0.000437166 0.000533600 0.000313863 8 1 0.000234917 -0.000722455 -0.000219326 9 1 0.000080990 -0.000111229 -0.000012859 10 1 -0.000091786 0.000102907 0.000012710 11 1 0.000174511 -0.000035813 0.000027392 12 9 -0.000013974 -0.000001858 -0.000033572 13 6 0.000000078 0.000001335 -0.000014093 14 6 -0.000001640 0.000016146 0.000013869 15 1 0.000003506 -0.000004146 -0.000001016 16 1 -0.000001718 -0.000004804 -0.000000471 17 1 -0.000002100 0.000000804 -0.000002574 18 1 -0.000007435 -0.000002456 0.000009693 19 1 -0.000004939 0.000005004 0.000001105 20 1 0.000157908 -0.000048493 0.000032445 21 1 -0.000126478 -0.000054762 -0.000045602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457294 RMS 0.000306218 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 36 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9423320662 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000140 -0.000122 -0.000065 Rot= 1.000000 0.000014 -0.000016 0.000017 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034843857 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51710365D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10925 -24.64789 -10.17196 -10.17099 -10.16607 Alpha occ. eigenvalues -- -10.16068 -10.15281 -10.15257 -5.27926 -3.64005 Alpha occ. eigenvalues -- -3.63657 -3.63584 -1.16480 -0.80773 -0.76039 Alpha occ. eigenvalues -- -0.71202 -0.65206 -0.62000 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47206 -0.46751 -0.44943 -0.44112 -0.43054 Alpha occ. eigenvalues -- -0.41330 -0.40920 -0.39039 -0.37087 -0.36564 Alpha occ. eigenvalues -- -0.35583 -0.35473 -0.34009 -0.33069 -0.28825 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00750 0.00509 0.01398 0.01890 0.03329 Alpha virt. eigenvalues -- 0.03658 0.04073 0.05092 0.05545 0.05891 Alpha virt. eigenvalues -- 0.06267 0.07217 0.08212 0.08559 0.08833 Alpha virt. eigenvalues -- 0.09909 0.10346 0.10761 0.11356 0.11576 Alpha virt. eigenvalues -- 0.11925 0.12465 0.12821 0.13471 0.14437 Alpha virt. eigenvalues -- 0.14674 0.15240 0.15688 0.16241 0.16399 Alpha virt. eigenvalues -- 0.17213 0.18166 0.20085 0.20521 0.20804 Alpha virt. eigenvalues -- 0.21164 0.22856 0.22937 0.24348 0.24916 Alpha virt. eigenvalues -- 0.25685 0.26260 0.26764 0.28073 0.29525 Alpha virt. eigenvalues -- 0.30325 0.30509 0.30920 0.32879 0.33456 Alpha virt. eigenvalues -- 0.33969 0.35550 0.36176 0.36943 0.37664 Alpha virt. eigenvalues -- 0.39790 0.41173 0.42056 0.42227 0.43500 Alpha virt. eigenvalues -- 0.44422 0.46193 0.46717 0.47220 0.48917 Alpha virt. eigenvalues -- 0.51192 0.51325 0.52115 0.54724 0.55174 Alpha virt. eigenvalues -- 0.55724 0.57275 0.58145 0.60242 0.60997 Alpha virt. eigenvalues -- 0.62156 0.62985 0.63665 0.63858 0.65073 Alpha virt. eigenvalues -- 0.66340 0.67073 0.67308 0.70546 0.70843 Alpha virt. eigenvalues -- 0.71892 0.72297 0.73394 0.74243 0.75054 Alpha virt. eigenvalues -- 0.75449 0.76411 0.77445 0.80284 0.80947 Alpha virt. eigenvalues -- 0.83230 0.85854 0.86596 0.88240 0.89289 Alpha virt. eigenvalues -- 0.92245 0.94207 0.95523 0.97481 0.98451 Alpha virt. eigenvalues -- 1.04014 1.05328 1.06682 1.08533 1.08996 Alpha virt. eigenvalues -- 1.13130 1.14717 1.15505 1.18221 1.18913 Alpha virt. eigenvalues -- 1.23267 1.23877 1.25417 1.27083 1.28442 Alpha virt. eigenvalues -- 1.29366 1.31112 1.32946 1.35476 1.36873 Alpha virt. eigenvalues -- 1.38139 1.38561 1.39945 1.43532 1.44076 Alpha virt. eigenvalues -- 1.46093 1.47585 1.48641 1.51015 1.52491 Alpha virt. eigenvalues -- 1.57085 1.65122 1.68290 1.69483 1.72958 Alpha virt. eigenvalues -- 1.73827 1.77901 1.79958 1.80536 1.82417 Alpha virt. eigenvalues -- 1.84243 1.86633 1.87270 1.88204 1.89842 Alpha virt. eigenvalues -- 1.91679 1.93566 1.98034 1.99828 2.02068 Alpha virt. eigenvalues -- 2.02914 2.07625 2.09219 2.12059 2.14102 Alpha virt. eigenvalues -- 2.16232 2.18148 2.19692 2.21565 2.22850 Alpha virt. eigenvalues -- 2.23727 2.25734 2.27134 2.28551 2.30686 Alpha virt. eigenvalues -- 2.32555 2.33602 2.35004 2.37484 2.38621 Alpha virt. eigenvalues -- 2.39612 2.42649 2.43658 2.46194 2.47163 Alpha virt. eigenvalues -- 2.51807 2.56412 2.57162 2.60864 2.64554 Alpha virt. eigenvalues -- 2.70298 2.73798 2.75564 2.76797 2.78094 Alpha virt. eigenvalues -- 2.79962 2.80964 2.81533 2.83467 2.84803 Alpha virt. eigenvalues -- 2.87140 2.90111 2.91217 2.98234 3.03595 Alpha virt. eigenvalues -- 3.11972 3.20663 3.21783 3.23755 3.26808 Alpha virt. eigenvalues -- 3.27623 3.28766 3.29417 3.32947 3.35976 Alpha virt. eigenvalues -- 3.40720 3.41969 3.44150 3.44793 3.47442 Alpha virt. eigenvalues -- 3.49577 3.51216 3.52589 3.54705 3.55481 Alpha virt. eigenvalues -- 3.55908 3.58786 3.60680 3.60847 3.63605 Alpha virt. eigenvalues -- 3.65345 3.65863 3.69922 3.72949 3.73954 Alpha virt. eigenvalues -- 3.80085 3.81737 3.85880 3.90927 3.93765 Alpha virt. eigenvalues -- 4.18884 4.19654 4.21109 4.23292 4.23927 Alpha virt. eigenvalues -- 4.27807 4.31096 4.39555 4.41425 4.42207 Alpha virt. eigenvalues -- 4.46355 5.97222 6.40390 6.43807 6.49433 Alpha virt. eigenvalues -- 9.10151 9.10293 9.23270 9.27063 9.46467 Alpha virt. eigenvalues -- 11.54718 11.66554 11.74037 23.85181 23.89534 Alpha virt. eigenvalues -- 23.96521 23.99468 24.01395 24.04324 66.89345 Alpha virt. eigenvalues -- 141.47456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761176 0.238263 0.014254 -0.053698 0.042249 -0.024162 2 Si 0.238263 11.529910 0.298078 -0.063552 -0.042643 0.001732 3 C 0.014254 0.298078 5.728798 0.092880 -0.067042 0.012178 4 C -0.053698 -0.063552 0.092880 5.301357 0.125279 -0.032656 5 C 0.042249 -0.042643 -0.067042 0.125279 5.383105 0.399142 6 H -0.024162 0.001732 0.012178 -0.032656 0.399142 0.608651 7 H -0.081703 0.018596 -0.009778 -0.049593 0.463879 -0.040310 8 H -0.008255 0.014310 -0.070006 0.453351 -0.054495 -0.008771 9 H 0.018793 0.003683 -0.018903 0.396436 -0.042655 -0.000697 10 H -0.015262 -0.006572 0.400783 -0.056285 0.020238 -0.000147 11 H 0.000979 -0.034287 0.383843 -0.018299 0.013591 -0.000186 12 F 0.049288 0.290337 0.017303 -0.008147 -0.025389 -0.000070 13 C -0.029444 0.267114 -0.077990 0.071308 -0.017413 -0.000998 14 C 0.042851 -0.113196 -0.003608 0.004159 -0.016713 -0.000153 15 H -0.001579 -0.002529 -0.000600 -0.000471 -0.000458 0.000001 16 H 0.000498 0.007080 0.000720 0.000312 -0.000077 -0.000000 17 H -0.005010 0.000174 -0.002007 -0.000510 0.002038 0.000007 18 H -0.000498 -0.031397 -0.010864 0.001013 0.001538 0.000008 19 H -0.000938 0.001519 0.007553 -0.006361 -0.001755 0.000031 20 H 0.396372 -0.029258 -0.001292 0.014171 -0.015632 -0.001321 21 H 0.373957 -0.010544 -0.014259 0.013330 -0.035375 -0.012370 7 8 9 10 11 12 1 C -0.081703 -0.008255 0.018793 -0.015262 0.000979 0.049288 2 Si 0.018596 0.014310 0.003683 -0.006572 -0.034287 0.290337 3 C -0.009778 -0.070006 -0.018903 0.400783 0.383843 0.017303 4 C -0.049593 0.453351 0.396436 -0.056285 -0.018299 -0.008147 5 C 0.463879 -0.054495 -0.042655 0.020238 0.013591 -0.025389 6 H -0.040310 -0.008771 -0.000697 -0.000147 -0.000186 -0.000070 7 H 0.588012 0.007967 -0.007832 0.000813 -0.000246 -0.000651 8 H 0.007967 0.604639 -0.040338 0.007614 -0.010805 -0.000154 9 H -0.007832 -0.040338 0.604962 -0.011542 -0.000668 -0.000045 10 H 0.000813 0.007614 -0.011542 0.563078 -0.030089 -0.001545 11 H -0.000246 -0.010805 -0.000668 -0.030089 0.575107 0.000668 12 F -0.000651 -0.000154 -0.000045 -0.001545 0.000668 9.253303 13 C 0.000837 -0.001130 -0.001453 -0.001268 0.001468 -0.023474 14 C -0.000692 -0.000126 0.000347 -0.001713 0.002813 -0.020180 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003342 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000520 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003732 19 H 0.000000 0.000171 0.000022 0.000037 0.000432 0.002367 20 H -0.008452 -0.000140 -0.000178 0.000020 0.000007 -0.002600 21 H 0.007512 0.001014 -0.000134 -0.000136 -0.000177 0.000629 13 14 15 16 17 18 1 C -0.029444 0.042851 -0.001579 0.000498 -0.005010 -0.000498 2 Si 0.267114 -0.113196 -0.002529 0.007080 0.000174 -0.031397 3 C -0.077990 -0.003608 -0.000600 0.000720 -0.002007 -0.010864 4 C 0.071308 0.004159 -0.000471 0.000312 -0.000510 0.001013 5 C -0.017413 -0.016713 -0.000458 -0.000077 0.002038 0.001538 6 H -0.000998 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001130 -0.000126 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001268 -0.001713 0.000006 0.000004 0.000001 0.000029 11 H 0.001468 0.002813 0.000005 -0.000016 0.000015 0.001408 12 F -0.023474 -0.020180 0.003342 -0.000233 -0.000520 -0.003732 13 C 5.539234 0.074735 -0.069692 -0.029180 -0.046079 0.413311 14 C 0.074735 5.337580 0.444640 0.396401 0.415459 -0.026718 15 H -0.069692 0.444640 0.547828 -0.030921 -0.031401 -0.005118 16 H -0.029180 0.396401 -0.030921 0.586841 -0.032547 -0.007453 17 H -0.046079 0.415459 -0.031401 -0.032547 0.577040 0.007509 18 H 0.413311 -0.026718 -0.005118 -0.007453 0.007509 0.572335 19 H 0.377656 -0.039581 0.007447 -0.007841 -0.005904 -0.035269 20 H -0.004180 0.001958 0.000074 0.000009 -0.000207 -0.000100 21 H 0.009867 -0.002952 0.000087 -0.000100 0.000595 -0.000046 19 20 21 1 C -0.000938 0.396372 0.373957 2 Si 0.001519 -0.029258 -0.010544 3 C 0.007553 -0.001292 -0.014259 4 C -0.006361 0.014171 0.013330 5 C -0.001755 -0.015632 -0.035375 6 H 0.000031 -0.001321 -0.012370 7 H 0.000000 -0.008452 0.007512 8 H 0.000171 -0.000140 0.001014 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000432 0.000007 -0.000177 12 F 0.002367 -0.002600 0.000629 13 C 0.377656 -0.004180 0.009867 14 C -0.039581 0.001958 -0.002952 15 H 0.007447 0.000074 0.000087 16 H -0.007841 0.000009 -0.000100 17 H -0.005904 -0.000207 0.000595 18 H -0.035269 -0.000100 -0.000046 19 H 0.579788 0.000101 -0.000069 20 H 0.000101 0.561061 -0.031805 21 H -0.000069 -0.031805 0.578038 Mulliken charges: 1 1 C -0.718130 2 Si 1.663182 3 C -0.680041 4 C -0.184022 5 C -0.131412 6 H 0.100090 7 H 0.111629 8 H 0.105084 9 H 0.100204 10 H 0.131935 11 H 0.114436 12 F -0.530495 13 C -0.453229 14 C -0.495310 15 H 0.139330 16 H 0.116505 17 H 0.121329 18 H 0.123986 19 H 0.120597 20 H 0.121393 21 H 0.122940 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473797 2 Si 1.663182 3 C -0.433670 4 C 0.021266 5 C 0.080307 12 F -0.530495 13 C -0.208646 14 C -0.118146 APT charges: 1 1 C -0.294207 2 Si 1.580817 3 C -0.291217 4 C 0.115258 5 C 0.120492 6 H -0.059626 7 H -0.039927 8 H -0.044861 9 H -0.054495 10 H -0.019812 11 H -0.002898 12 F -0.695675 13 C -0.276920 14 C 0.090199 15 H -0.006883 16 H -0.045986 17 H -0.014494 18 H -0.026419 19 H -0.014173 20 H -0.008661 21 H -0.010514 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313382 2 Si 1.580817 3 C -0.313927 4 C 0.015903 5 C 0.020940 12 F -0.695675 13 C -0.317512 14 C 0.022836 Electronic spatial extent (au): = 1312.6474 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3875 Y= 0.5030 Z= -1.7679 Tot= 1.8784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2886 YY= -57.9210 ZZ= -60.6491 XY= 0.3257 XZ= -1.9572 YZ= 1.3176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3309 YY= 0.6986 ZZ= -2.0295 XY= 0.3257 XZ= -1.9572 YZ= 1.3176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0078 YYY= -6.4571 ZZZ= 4.9947 XYY= 2.0933 XXY= -3.3701 XXZ= 4.3911 XZZ= -1.1950 YZZ= 2.0654 YYZ= 3.0914 XYZ= 2.3903 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.8218 YYYY= -363.4039 ZZZZ= -289.0052 XXXY= -7.8064 XXXZ= 3.7631 YYYX= -6.3519 YYYZ= -8.9340 ZZZX= 2.2416 ZZZY= -3.1495 XXYY= -256.3678 XXZZ= -241.9409 YYZZ= -107.1533 XXYZ= -5.0860 YYXZ= 1.6700 ZZXY= 1.3823 N-N= 4.849423320662D+02 E-N=-2.446234958149D+03 KE= 6.240392629750D+02 Exact polarizability: 108.076 0.773 88.510 -0.639 2.806 80.905 Approx polarizability: 132.854 -0.454 124.783 -0.215 0.458 122.116 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011242 -0.000026860 0.000023096 2 14 0.000021915 -0.000041754 -0.000110153 3 6 -0.000010534 0.000021077 0.000012392 4 6 0.000009130 -0.000017870 -0.000001301 5 6 -0.000026195 -0.000014974 -0.000019317 6 1 0.000004149 0.000004907 0.000004307 7 1 0.000010671 0.000005810 0.000004664 8 1 0.000003502 0.000001218 0.000000912 9 1 -0.000003623 0.000009538 0.000005228 10 1 -0.000007532 -0.000005639 -0.000008048 11 1 0.000006914 -0.000002945 0.000005405 12 9 0.000013845 -0.000001342 0.000038810 13 6 -0.000056016 -0.000047891 -0.000044694 14 6 -0.001486360 -0.001222668 -0.000619989 15 1 0.000506859 0.000583694 -0.000067216 16 1 0.000323309 0.000490626 0.000442130 17 1 0.000691520 0.000162974 0.000264935 18 1 0.000017337 0.000007411 0.000053211 19 1 -0.000012877 0.000050783 0.000015992 20 1 0.000004709 0.000024755 -0.000017325 21 1 0.000000519 0.000019151 0.000016960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486360 RMS 0.000304517 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 37 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9347376800 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000140 0.000122 0.000065 Rot= 1.000000 -0.000014 0.000016 -0.000017 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034843828 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51625891D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.91D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10935 -24.64785 -10.17199 -10.17100 -10.16590 Alpha occ. eigenvalues -- -10.16095 -10.15279 -10.15263 -5.27936 -3.64015 Alpha occ. eigenvalues -- -3.63667 -3.63594 -1.16475 -0.80775 -0.76049 Alpha occ. eigenvalues -- -0.71204 -0.65214 -0.62053 -0.57007 -0.51461 Alpha occ. eigenvalues -- -0.47207 -0.46752 -0.44905 -0.44069 -0.43050 Alpha occ. eigenvalues -- -0.41330 -0.40888 -0.39136 -0.37112 -0.36564 Alpha occ. eigenvalues -- -0.35545 -0.35470 -0.34008 -0.33069 -0.28831 Alpha occ. eigenvalues -- -0.28376 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01395 0.01890 0.03323 Alpha virt. eigenvalues -- 0.03656 0.04071 0.05095 0.05550 0.05897 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08217 0.08568 0.08833 Alpha virt. eigenvalues -- 0.09914 0.10347 0.10761 0.11369 0.11563 Alpha virt. eigenvalues -- 0.11921 0.12471 0.12825 0.13474 0.14439 Alpha virt. eigenvalues -- 0.14670 0.15239 0.15684 0.16222 0.16389 Alpha virt. eigenvalues -- 0.17182 0.18170 0.20074 0.20573 0.20808 Alpha virt. eigenvalues -- 0.21156 0.22854 0.22945 0.24353 0.24944 Alpha virt. eigenvalues -- 0.25731 0.26264 0.26754 0.28090 0.29523 Alpha virt. eigenvalues -- 0.30318 0.30518 0.30937 0.32919 0.33450 Alpha virt. eigenvalues -- 0.33968 0.35503 0.36206 0.36941 0.37651 Alpha virt. eigenvalues -- 0.39804 0.41181 0.42065 0.42243 0.43502 Alpha virt. eigenvalues -- 0.44428 0.46182 0.46703 0.47211 0.48890 Alpha virt. eigenvalues -- 0.51212 0.51367 0.52148 0.54717 0.55204 Alpha virt. eigenvalues -- 0.55727 0.57315 0.58157 0.60237 0.60985 Alpha virt. eigenvalues -- 0.62149 0.63008 0.63700 0.63863 0.65073 Alpha virt. eigenvalues -- 0.66348 0.67079 0.67333 0.70554 0.70851 Alpha virt. eigenvalues -- 0.71908 0.72298 0.73434 0.74243 0.75180 Alpha virt. eigenvalues -- 0.75437 0.76403 0.77445 0.80242 0.80919 Alpha virt. eigenvalues -- 0.83211 0.85831 0.86577 0.88217 0.89258 Alpha virt. eigenvalues -- 0.92236 0.93936 0.95546 0.97452 0.98396 Alpha virt. eigenvalues -- 1.04004 1.05351 1.06651 1.08591 1.09087 Alpha virt. eigenvalues -- 1.13117 1.14720 1.15549 1.18234 1.18985 Alpha virt. eigenvalues -- 1.23369 1.23906 1.25477 1.27040 1.28441 Alpha virt. eigenvalues -- 1.29370 1.31042 1.32949 1.35476 1.36879 Alpha virt. eigenvalues -- 1.38139 1.38589 1.39969 1.43580 1.44089 Alpha virt. eigenvalues -- 1.46170 1.47783 1.48720 1.51056 1.52527 Alpha virt. eigenvalues -- 1.57165 1.65096 1.68294 1.69483 1.72975 Alpha virt. eigenvalues -- 1.73744 1.77998 1.80088 1.80546 1.82438 Alpha virt. eigenvalues -- 1.84333 1.86738 1.87277 1.88561 1.89917 Alpha virt. eigenvalues -- 1.91685 1.93570 1.98013 1.99949 2.02070 Alpha virt. eigenvalues -- 2.02901 2.07581 2.09196 2.11944 2.14059 Alpha virt. eigenvalues -- 2.16061 2.18061 2.19673 2.21534 2.22853 Alpha virt. eigenvalues -- 2.23660 2.25767 2.27159 2.28603 2.30698 Alpha virt. eigenvalues -- 2.32581 2.33703 2.35013 2.37672 2.38646 Alpha virt. eigenvalues -- 2.39591 2.42732 2.43736 2.46782 2.47464 Alpha virt. eigenvalues -- 2.51815 2.56415 2.57226 2.60934 2.64386 Alpha virt. eigenvalues -- 2.70535 2.73790 2.75525 2.76755 2.78120 Alpha virt. eigenvalues -- 2.80060 2.80923 2.81557 2.83498 2.84863 Alpha virt. eigenvalues -- 2.87086 2.90130 2.91203 2.98217 3.03606 Alpha virt. eigenvalues -- 3.12086 3.20625 3.21831 3.23661 3.26754 Alpha virt. eigenvalues -- 3.27643 3.28576 3.29503 3.32887 3.35968 Alpha virt. eigenvalues -- 3.40467 3.41802 3.43887 3.44674 3.47380 Alpha virt. eigenvalues -- 3.49555 3.50952 3.52615 3.54737 3.55479 Alpha virt. eigenvalues -- 3.55922 3.58766 3.60679 3.60860 3.63601 Alpha virt. eigenvalues -- 3.65352 3.65861 3.69917 3.72945 3.73959 Alpha virt. eigenvalues -- 3.80087 3.81727 3.85853 3.90926 3.93726 Alpha virt. eigenvalues -- 4.18917 4.19770 4.21182 4.23172 4.23660 Alpha virt. eigenvalues -- 4.27803 4.31092 4.39763 4.41862 4.42219 Alpha virt. eigenvalues -- 4.46365 5.97232 6.40391 6.43806 6.49437 Alpha virt. eigenvalues -- 9.10152 9.10299 9.23271 9.27074 9.46465 Alpha virt. eigenvalues -- 11.54707 11.66565 11.74043 23.85184 23.89533 Alpha virt. eigenvalues -- 23.96530 23.99489 24.01545 24.04327 66.89344 Alpha virt. eigenvalues -- 141.47465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761083 0.239202 0.014070 -0.053727 0.042235 -0.024231 2 Si 0.239202 11.528657 0.297359 -0.062987 -0.043000 0.001744 3 C 0.014070 0.297359 5.730376 0.092733 -0.066914 0.012138 4 C -0.053727 -0.062987 0.092733 5.300818 0.125414 -0.032573 5 C 0.042235 -0.043000 -0.066914 0.125414 5.383212 0.399155 6 H -0.024231 0.001744 0.012138 -0.032573 0.399155 0.608628 7 H -0.081800 0.018648 -0.009855 -0.049479 0.463857 -0.040308 8 H -0.008217 0.014310 -0.070043 0.453445 -0.054600 -0.008768 9 H 0.018756 0.003652 -0.018860 0.396392 -0.042586 -0.000700 10 H -0.015226 -0.006609 0.400838 -0.056283 0.020181 -0.000147 11 H 0.000931 -0.034138 0.383548 -0.018200 0.013610 -0.000186 12 F 0.049200 0.290597 0.017306 -0.008230 -0.025352 -0.000069 13 C -0.030670 0.268837 -0.076803 0.070737 -0.016838 -0.000997 14 C 0.043209 -0.112287 -0.003851 0.004089 -0.016839 -0.000150 15 H -0.001312 -0.003169 -0.000642 -0.000445 -0.000477 0.000001 16 H 0.000500 0.007050 0.000737 0.000302 -0.000075 -0.000000 17 H -0.005035 0.000057 -0.001996 -0.000469 0.001886 0.000007 18 H -0.000496 -0.031457 -0.010978 0.001054 0.001517 0.000008 19 H -0.000856 0.001163 0.007440 -0.006304 -0.001781 0.000031 20 H 0.396545 -0.029335 -0.001276 0.014132 -0.015694 -0.001315 21 H 0.374042 -0.010451 -0.014328 0.013425 -0.035523 -0.012366 7 8 9 10 11 12 1 C -0.081800 -0.008217 0.018756 -0.015226 0.000931 0.049200 2 Si 0.018648 0.014310 0.003652 -0.006609 -0.034138 0.290597 3 C -0.009855 -0.070043 -0.018860 0.400838 0.383548 0.017306 4 C -0.049479 0.453445 0.396392 -0.056283 -0.018200 -0.008230 5 C 0.463857 -0.054600 -0.042586 0.020181 0.013610 -0.025352 6 H -0.040308 -0.008768 -0.000700 -0.000147 -0.000186 -0.000069 7 H 0.588016 0.007966 -0.007835 0.000815 -0.000246 -0.000652 8 H 0.007966 0.604604 -0.040325 0.007613 -0.010806 -0.000154 9 H -0.007835 -0.040325 0.604936 -0.011537 -0.000670 -0.000045 10 H 0.000815 0.007613 -0.011537 0.563007 -0.030089 -0.001549 11 H -0.000246 -0.010806 -0.000670 -0.030089 0.575134 0.000671 12 F -0.000652 -0.000154 -0.000045 -0.001549 0.000671 9.253100 13 C 0.000842 -0.001126 -0.001454 -0.001250 0.001466 -0.023534 14 C -0.000692 -0.000117 0.000349 -0.001716 0.002833 -0.020189 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003253 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000009 0.000000 0.000001 0.000015 -0.000497 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003713 19 H 0.000001 0.000171 0.000022 0.000037 0.000434 0.002366 20 H -0.008449 -0.000139 -0.000178 0.000020 0.000007 -0.002601 21 H 0.007513 0.001011 -0.000134 -0.000136 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.030670 0.043209 -0.001312 0.000500 -0.005035 -0.000496 2 Si 0.268837 -0.112287 -0.003169 0.007050 0.000057 -0.031457 3 C -0.076803 -0.003851 -0.000642 0.000737 -0.001996 -0.010978 4 C 0.070737 0.004089 -0.000445 0.000302 -0.000469 0.001054 5 C -0.016838 -0.016839 -0.000477 -0.000075 0.001886 0.001517 6 H -0.000997 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000842 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001126 -0.000117 0.000003 -0.000001 0.000009 0.000057 9 H -0.001454 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001250 -0.001716 0.000006 0.000004 0.000001 0.000029 11 H 0.001466 0.002833 0.000005 -0.000015 0.000015 0.001409 12 F -0.023534 -0.020189 0.003253 -0.000235 -0.000497 -0.003713 13 C 5.536659 0.070844 -0.068968 -0.028355 -0.045511 0.413493 14 C 0.070844 5.341274 0.445267 0.396137 0.415815 -0.026815 15 H -0.068968 0.445267 0.548140 -0.031394 -0.032127 -0.005072 16 H -0.028355 0.396137 -0.031394 0.586981 -0.032960 -0.007425 17 H -0.045511 0.415815 -0.032127 -0.032960 0.577260 0.007469 18 H 0.413493 -0.026815 -0.005072 -0.007425 0.007469 0.572160 19 H 0.378136 -0.039684 0.007402 -0.007809 -0.005863 -0.035158 20 H -0.004167 0.001986 0.000071 0.000008 -0.000199 -0.000100 21 H 0.009776 -0.002876 0.000086 -0.000100 0.000592 -0.000046 19 20 21 1 C -0.000856 0.396545 0.374042 2 Si 0.001163 -0.029335 -0.010451 3 C 0.007440 -0.001276 -0.014328 4 C -0.006304 0.014132 0.013425 5 C -0.001781 -0.015694 -0.035523 6 H 0.000031 -0.001315 -0.012366 7 H 0.000001 -0.008449 0.007513 8 H 0.000171 -0.000139 0.001011 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000176 12 F 0.002366 -0.002601 0.000631 13 C 0.378136 -0.004167 0.009776 14 C -0.039684 0.001986 -0.002876 15 H 0.007402 0.000071 0.000086 16 H -0.007809 0.000008 -0.000100 17 H -0.005863 -0.000199 0.000592 18 H -0.035158 -0.000100 -0.000046 19 H 0.579465 0.000099 -0.000064 20 H 0.000099 0.561050 -0.031825 21 H -0.000064 -0.031825 0.577926 Mulliken charges: 1 1 C -0.718205 2 Si 1.662156 3 C -0.680999 4 C -0.183843 5 C -0.131387 6 H 0.100097 7 H 0.111647 8 H 0.105108 9 H 0.100220 10 H 0.131991 11 H 0.114463 12 F -0.530305 13 C -0.451116 14 C -0.496587 15 H 0.139368 16 H 0.116652 17 H 0.121539 18 H 0.124061 19 H 0.120755 20 H 0.121360 21 H 0.123024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473821 2 Si 1.662156 3 C -0.434545 4 C 0.021485 5 C 0.080357 12 F -0.530305 13 C -0.206301 14 C -0.119027 APT charges: 1 1 C -0.294139 2 Si 1.581500 3 C -0.291159 4 C 0.115270 5 C 0.120434 6 H -0.059598 7 H -0.039925 8 H -0.044844 9 H -0.054469 10 H -0.019739 11 H -0.002931 12 F -0.695623 13 C -0.276702 14 C 0.092033 15 H -0.008377 16 H -0.047506 17 H -0.015834 18 H -0.025717 19 H -0.013502 20 H -0.008662 21 H -0.010509 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313311 2 Si 1.581500 3 C -0.313829 4 C 0.015957 5 C 0.020910 12 F -0.695623 13 C -0.315920 14 C 0.020317 Electronic spatial extent (au): = 1312.8595 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3882 Y= 0.5056 Z= -1.7659 Tot= 1.8775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2600 YY= -57.9044 ZZ= -60.6639 XY= 0.3640 XZ= -1.9343 YZ= 1.3315 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3494 YY= 0.7050 ZZ= -2.0544 XY= 0.3640 XZ= -1.9343 YZ= 1.3315 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1664 YYY= -6.4785 ZZZ= 4.9909 XYY= 2.1468 XXY= -3.1711 XXZ= 4.4939 XZZ= -1.2748 YZZ= 2.0498 YYZ= 3.0997 XYZ= 2.4207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.0504 YYYY= -363.3763 ZZZZ= -288.9492 XXXY= -6.9890 XXXZ= 4.1712 YYYX= -6.3991 YYYZ= -8.8995 ZZZX= 2.2973 ZZZY= -3.1388 XXYY= -256.1148 XXZZ= -242.2566 YYZZ= -107.1585 XXYZ= -5.0271 YYXZ= 1.6715 ZZXY= 1.3330 N-N= 4.849347376800D+02 E-N=-2.446217599932D+03 KE= 6.240394979996D+02 Exact polarizability: 108.077 0.786 88.511 -0.627 2.806 80.896 Approx polarizability: 132.844 -0.436 124.773 -0.203 0.464 122.090 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010865 0.000025646 -0.000022764 2 14 -0.000022287 0.000041239 0.000110390 3 6 0.000010952 -0.000020744 -0.000014284 4 6 -0.000008292 0.000017453 0.000001736 5 6 0.000025084 0.000014280 0.000019434 6 1 -0.000004464 -0.000006324 -0.000003641 7 1 -0.000010823 -0.000007471 -0.000005272 8 1 -0.000003068 -0.000000866 -0.000001857 9 1 0.000003605 -0.000010704 -0.000006314 10 1 0.000008132 0.000004349 0.000006942 11 1 -0.000005950 0.000003070 -0.000006870 12 9 -0.000013785 0.000000483 -0.000039451 13 6 0.000050210 0.000043966 0.000042771 14 6 0.001508675 0.001242856 0.000631696 15 1 -0.000513138 -0.000582459 0.000055823 16 1 -0.000334047 -0.000489938 -0.000436310 17 1 -0.000691177 -0.000175100 -0.000264746 18 1 -0.000016867 -0.000006096 -0.000053744 19 1 0.000013132 -0.000049369 -0.000016268 20 1 -0.000005526 -0.000025384 0.000018823 21 1 -0.000001232 -0.000018887 -0.000016095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508675 RMS 0.000308103 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 37 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9362242550 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000074 -0.000151 -0.000053 Rot= 1.000000 -0.000001 -0.000006 -0.000006 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034843225 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52134492D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.14D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.59D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10931 -24.64788 -10.17196 -10.17096 -10.16600 Alpha occ. eigenvalues -- -10.16081 -10.15285 -10.15260 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63663 -3.63590 -1.16479 -0.80770 -0.76047 Alpha occ. eigenvalues -- -0.71202 -0.65208 -0.62037 -0.57001 -0.51459 Alpha occ. eigenvalues -- -0.47197 -0.46755 -0.44888 -0.44101 -0.43063 Alpha occ. eigenvalues -- -0.41341 -0.40908 -0.39099 -0.37127 -0.36591 Alpha occ. eigenvalues -- -0.35537 -0.35444 -0.33994 -0.33072 -0.28835 Alpha occ. eigenvalues -- -0.28367 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01888 0.03328 Alpha virt. eigenvalues -- 0.03658 0.04073 0.05097 0.05547 0.05890 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08215 0.08567 0.08833 Alpha virt. eigenvalues -- 0.09908 0.10342 0.10761 0.11363 0.11569 Alpha virt. eigenvalues -- 0.11922 0.12473 0.12825 0.13469 0.14437 Alpha virt. eigenvalues -- 0.14672 0.15233 0.15693 0.16227 0.16393 Alpha virt. eigenvalues -- 0.17190 0.18150 0.20087 0.20546 0.20806 Alpha virt. eigenvalues -- 0.21178 0.22858 0.22941 0.24357 0.24944 Alpha virt. eigenvalues -- 0.25715 0.26263 0.26753 0.28050 0.29531 Alpha virt. eigenvalues -- 0.30321 0.30504 0.30946 0.32908 0.33486 Alpha virt. eigenvalues -- 0.33952 0.35523 0.36161 0.36931 0.37672 Alpha virt. eigenvalues -- 0.39801 0.41167 0.42072 0.42223 0.43513 Alpha virt. eigenvalues -- 0.44423 0.46186 0.46700 0.47216 0.48911 Alpha virt. eigenvalues -- 0.51188 0.51355 0.52141 0.54709 0.55183 Alpha virt. eigenvalues -- 0.55727 0.57309 0.58151 0.60246 0.60985 Alpha virt. eigenvalues -- 0.62134 0.62980 0.63707 0.63863 0.65066 Alpha virt. eigenvalues -- 0.66361 0.67093 0.67318 0.70555 0.70820 Alpha virt. eigenvalues -- 0.71898 0.72302 0.73433 0.74236 0.75124 Alpha virt. eigenvalues -- 0.75482 0.76416 0.77418 0.80254 0.80945 Alpha virt. eigenvalues -- 0.83220 0.85833 0.86592 0.88253 0.89255 Alpha virt. eigenvalues -- 0.92236 0.94003 0.95525 0.97457 0.98486 Alpha virt. eigenvalues -- 1.04004 1.05329 1.06699 1.08549 1.09045 Alpha virt. eigenvalues -- 1.13140 1.14715 1.15535 1.18223 1.18892 Alpha virt. eigenvalues -- 1.23331 1.23905 1.25429 1.27057 1.28444 Alpha virt. eigenvalues -- 1.29386 1.31057 1.32937 1.35456 1.36899 Alpha virt. eigenvalues -- 1.38112 1.38580 1.39958 1.43554 1.44107 Alpha virt. eigenvalues -- 1.46127 1.47704 1.48702 1.51039 1.52526 Alpha virt. eigenvalues -- 1.57124 1.65286 1.68190 1.69494 1.72948 Alpha virt. eigenvalues -- 1.73737 1.77985 1.80030 1.80583 1.82407 Alpha virt. eigenvalues -- 1.84311 1.86769 1.87212 1.88365 1.89855 Alpha virt. eigenvalues -- 1.91606 1.93594 1.97966 1.99885 2.02065 Alpha virt. eigenvalues -- 2.02936 2.07613 2.09205 2.12014 2.14074 Alpha virt. eigenvalues -- 2.16129 2.18139 2.19654 2.21559 2.22824 Alpha virt. eigenvalues -- 2.23674 2.25760 2.27164 2.28467 2.30694 Alpha virt. eigenvalues -- 2.32674 2.33718 2.35004 2.37598 2.38601 Alpha virt. eigenvalues -- 2.39620 2.42679 2.43734 2.46552 2.47282 Alpha virt. eigenvalues -- 2.51822 2.56413 2.57174 2.60897 2.64431 Alpha virt. eigenvalues -- 2.70411 2.73749 2.75499 2.76788 2.78115 Alpha virt. eigenvalues -- 2.80012 2.80952 2.81564 2.83436 2.84903 Alpha virt. eigenvalues -- 2.87111 2.90067 2.91182 2.98277 3.03600 Alpha virt. eigenvalues -- 3.12021 3.20657 3.21703 3.23648 3.26723 Alpha virt. eigenvalues -- 3.27760 3.28704 3.29528 3.32949 3.35984 Alpha virt. eigenvalues -- 3.40606 3.41857 3.44003 3.44740 3.47457 Alpha virt. eigenvalues -- 3.49572 3.51079 3.52584 3.54685 3.55504 Alpha virt. eigenvalues -- 3.55926 3.58773 3.60686 3.60827 3.63659 Alpha virt. eigenvalues -- 3.65344 3.65871 3.69916 3.72990 3.73919 Alpha virt. eigenvalues -- 3.80047 3.81777 3.85808 3.90955 3.93752 Alpha virt. eigenvalues -- 4.18892 4.19664 4.21139 4.23241 4.23715 Alpha virt. eigenvalues -- 4.27879 4.31087 4.39679 4.41750 4.42240 Alpha virt. eigenvalues -- 4.46270 5.97209 6.40389 6.43805 6.49432 Alpha virt. eigenvalues -- 9.10150 9.10292 9.23277 9.27063 9.46468 Alpha virt. eigenvalues -- 11.54725 11.66573 11.74050 23.85178 23.89554 Alpha virt. eigenvalues -- 23.96535 23.99472 24.01516 24.04308 66.89346 Alpha virt. eigenvalues -- 141.47434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.764371 0.239731 0.013203 -0.054537 0.041581 -0.024188 2 Si 0.239731 11.527952 0.297619 -0.062628 -0.043729 0.001814 3 C 0.013203 0.297619 5.728796 0.092980 -0.066207 0.012071 4 C -0.054537 -0.062628 0.092980 5.300707 0.126191 -0.032466 5 C 0.041581 -0.043729 -0.066207 0.126191 5.382282 0.399088 6 H -0.024188 0.001814 0.012071 -0.032466 0.399088 0.608631 7 H -0.081800 0.018618 -0.009784 -0.049665 0.464066 -0.040383 8 H -0.008226 0.014229 -0.070023 0.453509 -0.054556 -0.008775 9 H 0.018850 0.003573 -0.018754 0.396408 -0.042676 -0.000689 10 H -0.015133 -0.006598 0.400854 -0.056216 0.020077 -0.000145 11 H 0.001097 -0.034241 0.383822 -0.018262 0.013464 -0.000184 12 F 0.049255 0.290438 0.017310 -0.008208 -0.025387 -0.000070 13 C -0.031037 0.268777 -0.076747 0.070643 -0.016689 -0.000997 14 C 0.043351 -0.112266 -0.003937 0.004079 -0.016851 -0.000152 15 H -0.001407 -0.002961 -0.000627 -0.000448 -0.000473 0.000001 16 H 0.000482 0.007081 0.000724 0.000306 -0.000071 -0.000000 17 H -0.005008 0.000040 -0.001990 -0.000483 0.001944 0.000007 18 H -0.000455 -0.031776 -0.010924 0.001078 0.001517 0.000008 19 H -0.000725 0.001016 0.007487 -0.006249 -0.001853 0.000031 20 H 0.396297 -0.029289 -0.001369 0.014247 -0.016061 -0.001341 21 H 0.372979 -0.010488 -0.014348 0.013597 -0.035196 -0.012414 7 8 9 10 11 12 1 C -0.081800 -0.008226 0.018850 -0.015133 0.001097 0.049255 2 Si 0.018618 0.014229 0.003573 -0.006598 -0.034241 0.290438 3 C -0.009784 -0.070023 -0.018754 0.400854 0.383822 0.017310 4 C -0.049665 0.453509 0.396408 -0.056216 -0.018262 -0.008208 5 C 0.464066 -0.054556 -0.042676 0.020077 0.013464 -0.025387 6 H -0.040383 -0.008775 -0.000689 -0.000145 -0.000184 -0.000070 7 H 0.588127 0.007968 -0.007836 0.000810 -0.000246 -0.000647 8 H 0.007968 0.604639 -0.040403 0.007608 -0.010807 -0.000154 9 H -0.007836 -0.040403 0.604957 -0.011524 -0.000665 -0.000045 10 H 0.000810 0.007608 -0.011524 0.563055 -0.030199 -0.001554 11 H -0.000246 -0.010807 -0.000665 -0.030199 0.575204 0.000670 12 F -0.000647 -0.000154 -0.000045 -0.001554 0.000670 9.253317 13 C 0.000839 -0.001122 -0.001444 -0.001251 0.001396 -0.023424 14 C -0.000695 -0.000120 0.000349 -0.001709 0.002852 -0.020223 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000511 18 H 0.000003 0.000057 -0.000001 0.000028 0.001416 -0.003738 19 H 0.000000 0.000167 0.000022 0.000038 0.000436 0.002366 20 H -0.008423 -0.000137 -0.000181 0.000020 0.000006 -0.002590 21 H 0.007516 0.001006 -0.000142 -0.000139 -0.000181 0.000630 13 14 15 16 17 18 1 C -0.031037 0.043351 -0.001407 0.000482 -0.005008 -0.000455 2 Si 0.268777 -0.112266 -0.002961 0.007081 0.000040 -0.031776 3 C -0.076747 -0.003937 -0.000627 0.000724 -0.001990 -0.010924 4 C 0.070643 0.004079 -0.000448 0.000306 -0.000483 0.001078 5 C -0.016689 -0.016851 -0.000473 -0.000071 0.001944 0.001517 6 H -0.000997 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000695 0.000003 -0.000000 0.000006 0.000003 8 H -0.001122 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001444 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001251 -0.001709 0.000006 0.000004 0.000001 0.000028 11 H 0.001396 0.002852 0.000005 -0.000015 0.000015 0.001416 12 F -0.023424 -0.020223 0.003296 -0.000233 -0.000511 -0.003738 13 C 5.537052 0.072505 -0.069278 -0.028638 -0.045869 0.413511 14 C 0.072505 5.339096 0.445083 0.396108 0.415851 -0.026313 15 H -0.069278 0.445083 0.547944 -0.031150 -0.031844 -0.005120 16 H -0.028638 0.396108 -0.031150 0.586882 -0.032701 -0.007417 17 H -0.045869 0.415851 -0.031844 -0.032701 0.576997 0.007481 18 H 0.413511 -0.026313 -0.005120 -0.007417 0.007481 0.572444 19 H 0.378031 -0.039241 0.007413 -0.007810 -0.005909 -0.035722 20 H -0.004149 0.001943 0.000072 0.000009 -0.000198 -0.000100 21 H 0.009960 -0.003019 0.000085 -0.000099 0.000589 -0.000050 19 20 21 1 C -0.000725 0.396297 0.372979 2 Si 0.001016 -0.029289 -0.010488 3 C 0.007487 -0.001369 -0.014348 4 C -0.006249 0.014247 0.013597 5 C -0.001853 -0.016061 -0.035196 6 H 0.000031 -0.001341 -0.012414 7 H 0.000000 -0.008423 0.007516 8 H 0.000167 -0.000137 0.001006 9 H 0.000022 -0.000181 -0.000142 10 H 0.000038 0.000020 -0.000139 11 H 0.000436 0.000006 -0.000181 12 F 0.002366 -0.002590 0.000630 13 C 0.378031 -0.004149 0.009960 14 C -0.039241 0.001943 -0.003019 15 H 0.007413 0.000072 0.000085 16 H -0.007810 0.000009 -0.000099 17 H -0.005909 -0.000198 0.000589 18 H -0.035722 -0.000100 -0.000050 19 H 0.579799 0.000098 -0.000083 20 H 0.000098 0.560856 -0.031078 21 H -0.000083 -0.031078 0.577850 Mulliken charges: 1 1 C -0.718681 2 Si 1.663088 3 C -0.680154 4 C -0.184583 5 C -0.130462 6 H 0.100153 7 H 0.111524 8 H 0.105127 9 H 0.100202 10 H 0.131967 11 H 0.114417 12 F -0.530496 13 C -0.452069 14 C -0.496692 15 H 0.139396 16 H 0.116540 17 H 0.121574 18 H 0.124073 19 H 0.120686 20 H 0.121367 21 H 0.123024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474290 2 Si 1.663088 3 C -0.433770 4 C 0.020746 5 C 0.081215 12 F -0.530496 13 C -0.207310 14 C -0.119182 APT charges: 1 1 C -0.294397 2 Si 1.581095 3 C -0.291120 4 C 0.115190 5 C 0.120632 6 H -0.059729 7 H -0.040100 8 H -0.044953 9 H -0.054545 10 H -0.019815 11 H -0.003014 12 F -0.695632 13 C -0.276520 14 C 0.091054 15 H -0.007600 16 H -0.046698 17 H -0.015066 18 H -0.026439 19 H -0.014159 20 H -0.008174 21 H -0.010011 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312582 2 Si 1.581095 3 C -0.313949 4 C 0.015691 5 C 0.020803 12 F -0.695632 13 C -0.317118 14 C 0.021691 Electronic spatial extent (au): = 1312.7686 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3871 Y= 0.5000 Z= -1.7678 Tot= 1.8775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2725 YY= -57.9327 ZZ= -60.6372 XY= 0.3437 XZ= -1.9502 YZ= 1.3365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3416 YY= 0.6814 ZZ= -2.0231 XY= 0.3437 XZ= -1.9502 YZ= 1.3365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1289 YYY= -6.5482 ZZZ= 5.0042 XYY= 2.1136 XXY= -3.2411 XXZ= 4.4257 XZZ= -1.2207 YZZ= 2.0694 YYZ= 3.0857 XYZ= 2.4244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3669 YYYY= -363.5477 ZZZZ= -288.9872 XXXY= -7.3247 XXXZ= 3.9719 YYYX= -6.3122 YYYZ= -8.9470 ZZZX= 2.2387 ZZZY= -3.0999 XXYY= -256.2296 XXZZ= -242.0675 YYZZ= -107.1029 XXYZ= -5.0108 YYXZ= 1.6553 ZZXY= 1.2953 N-N= 4.849362242550D+02 E-N=-2.446221371589D+03 KE= 6.240391153778D+02 Exact polarizability: 108.070 0.760 88.493 -0.633 2.821 80.921 Approx polarizability: 132.840 -0.478 124.744 -0.205 0.494 122.149 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646369 -0.000951384 -0.000002655 2 14 -0.000080942 -0.000058507 -0.000015056 3 6 0.000023313 -0.000186721 -0.000042135 4 6 -0.000146655 0.000084220 -0.000051989 5 6 -0.000026041 -0.000195250 0.000061545 6 1 0.000076922 0.000011302 -0.000063906 7 1 0.000051959 -0.000042547 0.000013261 8 1 0.000092468 -0.000016572 0.000008826 9 1 0.000010575 -0.000034260 0.000066304 10 1 -0.000029024 0.000107275 0.000071875 11 1 0.000024830 0.000090900 -0.000077632 12 9 -0.000000517 0.000018704 0.000006270 13 6 -0.000120219 -0.000497086 -0.000552260 14 6 0.000145843 0.000030484 -0.000022031 15 1 -0.000039535 -0.000065693 -0.000004411 16 1 0.000006355 0.000021557 -0.000015699 17 1 -0.000034030 -0.000011665 -0.000052628 18 1 0.000151090 0.000020087 0.000534692 19 1 -0.000100215 0.000532582 0.000134179 20 1 0.000315243 0.000572802 -0.000523792 21 1 0.000324950 0.000569772 0.000527241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951384 RMS 0.000256262 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 38 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9407733507 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000074 0.000151 0.000053 Rot= 1.000000 0.000001 0.000006 0.000006 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034843206 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51191653D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.41D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64786 -10.17199 -10.17104 -10.16596 Alpha occ. eigenvalues -- -10.16082 -10.15276 -10.15260 -5.27930 -3.64009 Alpha occ. eigenvalues -- -3.63661 -3.63589 -1.16476 -0.80778 -0.76041 Alpha occ. eigenvalues -- -0.71205 -0.65212 -0.62016 -0.57012 -0.51462 Alpha occ. eigenvalues -- -0.47217 -0.46747 -0.44960 -0.44080 -0.43042 Alpha occ. eigenvalues -- -0.41318 -0.40900 -0.39075 -0.37073 -0.36537 Alpha occ. eigenvalues -- -0.35591 -0.35500 -0.34022 -0.33065 -0.28820 Alpha occ. eigenvalues -- -0.28377 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01396 0.01892 0.03323 Alpha virt. eigenvalues -- 0.03655 0.04071 0.05090 0.05548 0.05898 Alpha virt. eigenvalues -- 0.06266 0.07217 0.08215 0.08560 0.08833 Alpha virt. eigenvalues -- 0.09915 0.10351 0.10761 0.11361 0.11570 Alpha virt. eigenvalues -- 0.11924 0.12464 0.12821 0.13476 0.14438 Alpha virt. eigenvalues -- 0.14672 0.15246 0.15679 0.16236 0.16395 Alpha virt. eigenvalues -- 0.17205 0.18186 0.20073 0.20548 0.20806 Alpha virt. eigenvalues -- 0.21143 0.22852 0.22941 0.24344 0.24918 Alpha virt. eigenvalues -- 0.25701 0.26260 0.26765 0.28112 0.29517 Alpha virt. eigenvalues -- 0.30321 0.30523 0.30911 0.32889 0.33420 Alpha virt. eigenvalues -- 0.33986 0.35529 0.36220 0.36954 0.37645 Alpha virt. eigenvalues -- 0.39792 0.41187 0.42050 0.42246 0.43489 Alpha virt. eigenvalues -- 0.44429 0.46190 0.46721 0.47215 0.48895 Alpha virt. eigenvalues -- 0.51207 0.51343 0.52126 0.54733 0.55195 Alpha virt. eigenvalues -- 0.55724 0.57282 0.58152 0.60233 0.60997 Alpha virt. eigenvalues -- 0.62171 0.63015 0.63657 0.63858 0.65081 Alpha virt. eigenvalues -- 0.66327 0.67059 0.67324 0.70544 0.70874 Alpha virt. eigenvalues -- 0.71904 0.72293 0.73396 0.74249 0.75110 Alpha virt. eigenvalues -- 0.75403 0.76397 0.77472 0.80272 0.80922 Alpha virt. eigenvalues -- 0.83223 0.85853 0.86582 0.88205 0.89291 Alpha virt. eigenvalues -- 0.92247 0.94142 0.95544 0.97474 0.98363 Alpha virt. eigenvalues -- 1.04014 1.05351 1.06636 1.08574 1.09039 Alpha virt. eigenvalues -- 1.13107 1.14722 1.15518 1.18232 1.19006 Alpha virt. eigenvalues -- 1.23305 1.23877 1.25465 1.27065 1.28439 Alpha virt. eigenvalues -- 1.29350 1.31095 1.32958 1.35496 1.36854 Alpha virt. eigenvalues -- 1.38167 1.38569 1.39956 1.43558 1.44059 Alpha virt. eigenvalues -- 1.46138 1.47665 1.48653 1.51030 1.52490 Alpha virt. eigenvalues -- 1.57126 1.64937 1.68400 1.69477 1.72979 Alpha virt. eigenvalues -- 1.73828 1.77920 1.80014 1.80498 1.82447 Alpha virt. eigenvalues -- 1.84268 1.86611 1.87330 1.88385 1.89901 Alpha virt. eigenvalues -- 1.91764 1.93533 1.98082 1.99882 2.02072 Alpha virt. eigenvalues -- 2.02884 2.07593 2.09210 2.11991 2.14089 Alpha virt. eigenvalues -- 2.16167 2.18064 2.19713 2.21537 2.22880 Alpha virt. eigenvalues -- 2.23709 2.25740 2.27126 2.28682 2.30690 Alpha virt. eigenvalues -- 2.32459 2.33588 2.35013 2.37562 2.38664 Alpha virt. eigenvalues -- 2.39589 2.42711 2.43669 2.46466 2.47319 Alpha virt. eigenvalues -- 2.51801 2.56416 2.57219 2.60903 2.64506 Alpha virt. eigenvalues -- 2.70416 2.73845 2.75586 2.76761 2.78096 Alpha virt. eigenvalues -- 2.80012 2.80940 2.81527 2.83529 2.84762 Alpha virt. eigenvalues -- 2.87115 2.90175 2.91238 2.98166 3.03605 Alpha virt. eigenvalues -- 3.12039 3.20629 3.21911 3.23765 3.26838 Alpha virt. eigenvalues -- 3.27503 3.28642 3.29390 3.32885 3.35959 Alpha virt. eigenvalues -- 3.40576 3.41913 3.44033 3.44720 3.47367 Alpha virt. eigenvalues -- 3.49562 3.51079 3.52620 3.54752 3.55456 Alpha virt. eigenvalues -- 3.55908 3.58780 3.60668 3.60886 3.63545 Alpha virt. eigenvalues -- 3.65354 3.65855 3.69923 3.72905 3.73993 Alpha virt. eigenvalues -- 3.80126 3.81688 3.85926 3.90901 3.93741 Alpha virt. eigenvalues -- 4.18906 4.19753 4.21144 4.23230 4.23884 Alpha virt. eigenvalues -- 4.27721 4.31102 4.39646 4.41534 4.42185 Alpha virt. eigenvalues -- 4.46458 5.97247 6.40392 6.43808 6.49438 Alpha virt. eigenvalues -- 9.10152 9.10301 9.23264 9.27074 9.46464 Alpha virt. eigenvalues -- 11.54701 11.66548 11.74031 23.85186 23.89511 Alpha virt. eigenvalues -- 23.96516 23.99485 24.01430 24.04342 66.89343 Alpha virt. eigenvalues -- 141.47488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.757982 0.237732 0.015098 -0.052902 0.042906 -0.024206 2 Si 0.237732 11.530625 0.297813 -0.063906 -0.041915 0.001660 3 C 0.015098 0.297813 5.730436 0.092615 -0.067749 0.012246 4 C -0.052902 -0.063906 0.092615 5.301499 0.124491 -0.032762 5 C 0.042906 -0.041915 -0.067749 0.124491 5.384025 0.399212 6 H -0.024206 0.001660 0.012246 -0.032762 0.399212 0.608648 7 H -0.081714 0.018629 -0.009848 -0.049413 0.463680 -0.040235 8 H -0.008249 0.014393 -0.070028 0.453286 -0.054535 -0.008764 9 H 0.018703 0.003761 -0.019010 0.396420 -0.042566 -0.000709 10 H -0.015352 -0.006585 0.400762 -0.056349 0.020342 -0.000149 11 H 0.000815 -0.034187 0.383564 -0.018234 0.013737 -0.000187 12 F 0.049225 0.290505 0.017300 -0.008171 -0.025353 -0.000070 13 C -0.029070 0.267200 -0.078058 0.071405 -0.017569 -0.000999 14 C 0.042710 -0.113236 -0.003526 0.004172 -0.016699 -0.000151 15 H -0.001485 -0.002741 -0.000615 -0.000468 -0.000462 0.000001 16 H 0.000516 0.007047 0.000734 0.000308 -0.000082 -0.000000 17 H -0.005034 0.000187 -0.002012 -0.000495 0.001980 0.000007 18 H -0.000538 -0.031082 -0.010918 0.000990 0.001539 0.000008 19 H -0.001070 0.001669 0.007508 -0.006418 -0.001686 0.000031 20 H 0.396579 -0.029298 -0.001198 0.014060 -0.015253 -0.001296 21 H 0.374971 -0.010495 -0.014237 0.013156 -0.035688 -0.012323 7 8 9 10 11 12 1 C -0.081714 -0.008249 0.018703 -0.015352 0.000815 0.049225 2 Si 0.018629 0.014393 0.003761 -0.006585 -0.034187 0.290505 3 C -0.009848 -0.070028 -0.019010 0.400762 0.383564 0.017300 4 C -0.049413 0.453286 0.396420 -0.056349 -0.018234 -0.008171 5 C 0.463680 -0.054535 -0.042566 0.020342 0.013737 -0.025353 6 H -0.040235 -0.008764 -0.000709 -0.000149 -0.000187 -0.000070 7 H 0.587905 0.007965 -0.007831 0.000818 -0.000246 -0.000655 8 H 0.007965 0.604603 -0.040260 0.007619 -0.010804 -0.000155 9 H -0.007831 -0.040260 0.604941 -0.011556 -0.000673 -0.000045 10 H 0.000818 0.007619 -0.011556 0.563031 -0.029979 -0.001539 11 H -0.000246 -0.010804 -0.000673 -0.029979 0.575039 0.000669 12 F -0.000655 -0.000155 -0.000045 -0.001539 0.000669 9.253089 13 C 0.000841 -0.001134 -0.001463 -0.001267 0.001538 -0.023587 14 C -0.000690 -0.000123 0.000347 -0.001720 0.002794 -0.020150 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000505 18 H 0.000003 0.000057 -0.000001 0.000030 0.001402 -0.003706 19 H 0.000001 0.000174 0.000022 0.000036 0.000430 0.002367 20 H -0.008479 -0.000142 -0.000176 0.000020 0.000007 -0.002609 21 H 0.007510 0.001018 -0.000126 -0.000133 -0.000172 0.000630 13 14 15 16 17 18 1 C -0.029070 0.042710 -0.001485 0.000516 -0.005034 -0.000538 2 Si 0.267200 -0.113236 -0.002741 0.007047 0.000187 -0.031082 3 C -0.078058 -0.003526 -0.000615 0.000734 -0.002012 -0.010918 4 C 0.071405 0.004172 -0.000468 0.000308 -0.000495 0.000990 5 C -0.017569 -0.016699 -0.000462 -0.000082 0.001980 0.001539 6 H -0.000999 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000841 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001134 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001463 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001267 -0.001720 0.000006 0.000004 0.000001 0.000030 11 H 0.001538 0.002794 0.000005 -0.000015 0.000015 0.001402 12 F -0.023587 -0.020150 0.003298 -0.000235 -0.000505 -0.003706 13 C 5.538776 0.073096 -0.069378 -0.028905 -0.045716 0.413290 14 C 0.073096 5.339731 0.444839 0.396448 0.415429 -0.027221 15 H -0.069378 0.444839 0.548003 -0.031161 -0.031679 -0.005070 16 H -0.028905 0.396448 -0.031161 0.586922 -0.032802 -0.007459 17 H -0.045716 0.415429 -0.031679 -0.032802 0.577285 0.007496 18 H 0.413290 -0.027221 -0.005070 -0.007459 0.007496 0.572068 19 H 0.377748 -0.040022 0.007435 -0.007839 -0.005858 -0.034709 20 H -0.004197 0.001998 0.000073 0.000009 -0.000208 -0.000101 21 H 0.009686 -0.002814 0.000088 -0.000101 0.000599 -0.000042 19 20 21 1 C -0.001070 0.396579 0.374971 2 Si 0.001669 -0.029298 -0.010495 3 C 0.007508 -0.001198 -0.014237 4 C -0.006418 0.014060 0.013156 5 C -0.001686 -0.015253 -0.035688 6 H 0.000031 -0.001296 -0.012323 7 H 0.000001 -0.008479 0.007510 8 H 0.000174 -0.000142 0.001018 9 H 0.000022 -0.000176 -0.000126 10 H 0.000036 0.000020 -0.000133 11 H 0.000430 0.000007 -0.000172 12 F 0.002367 -0.002609 0.000630 13 C 0.377748 -0.004197 0.009686 14 C -0.040022 0.001998 -0.002814 15 H 0.007435 0.000073 0.000088 16 H -0.007839 0.000009 -0.000101 17 H -0.005858 -0.000208 0.000599 18 H -0.034709 -0.000101 -0.000042 19 H 0.579470 0.000103 -0.000049 20 H 0.000103 0.561283 -0.032559 21 H -0.000049 -0.032559 0.578152 Mulliken charges: 1 1 C -0.717618 2 Si 1.662222 3 C -0.680876 4 C -0.183282 5 C -0.132356 6 H 0.100036 7 H 0.111751 8 H 0.105066 9 H 0.100223 10 H 0.131959 11 H 0.114481 12 F -0.530302 13 C -0.452237 14 C -0.495213 15 H 0.139302 16 H 0.116614 17 H 0.121292 18 H 0.123965 19 H 0.120658 20 H 0.121384 21 H 0.122931 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473302 2 Si 1.662222 3 C -0.434436 4 C 0.022007 5 C 0.079430 12 F -0.530302 13 C -0.207614 14 C -0.118005 APT charges: 1 1 C -0.293975 2 Si 1.581224 3 C -0.291255 4 C 0.115337 5 C 0.120293 6 H -0.059493 7 H -0.039754 8 H -0.044750 9 H -0.054420 10 H -0.019735 11 H -0.002815 12 F -0.695668 13 C -0.277117 14 C 0.091221 15 H -0.007675 16 H -0.046805 17 H -0.015275 18 H -0.025691 19 H -0.013509 20 H -0.009137 21 H -0.011000 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.314111 2 Si 1.581224 3 C -0.313806 4 C 0.016167 5 C 0.021045 12 F -0.695668 13 C -0.316317 14 C 0.021466 Electronic spatial extent (au): = 1312.7380 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3884 Y= 0.5086 Z= -1.7659 Tot= 1.8783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2755 YY= -57.8926 ZZ= -60.6758 XY= 0.3462 XZ= -1.9413 YZ= 1.3125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3391 YY= 0.7220 ZZ= -2.0612 XY= 0.3462 XZ= -1.9413 YZ= 1.3125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0491 YYY= -6.3868 ZZZ= 4.9816 XYY= 2.1271 XXY= -3.2999 XXZ= 4.4588 XZZ= -1.2484 YZZ= 2.0455 YYZ= 3.1053 XYZ= 2.3863 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4872 YYYY= -363.2325 ZZZZ= -288.9686 XXXY= -7.4702 XXXZ= 3.9599 YYYX= -6.4360 YYYZ= -8.8871 ZZZX= 2.3003 ZZZY= -3.1888 XXYY= -256.2524 XXZZ= -242.1270 YYZZ= -107.2100 XXYZ= -5.1037 YYXZ= 1.6858 ZZXY= 1.4210 N-N= 4.849407733507D+02 E-N=-2.446231081046D+03 KE= 6.240396473085D+02 Exact polarizability: 108.082 0.798 88.528 -0.633 2.791 80.880 Approx polarizability: 132.856 -0.413 124.812 -0.213 0.428 122.058 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000652946 0.000962135 0.000003399 2 14 0.000081924 0.000058624 0.000014283 3 6 -0.000022951 0.000186873 0.000040448 4 6 0.000147252 -0.000084676 0.000052215 5 6 0.000023238 0.000194665 -0.000061362 6 1 -0.000077140 -0.000012798 0.000064616 7 1 -0.000052454 0.000040778 -0.000013812 8 1 -0.000092042 0.000016932 -0.000009661 9 1 -0.000010570 0.000033142 -0.000067325 10 1 0.000029660 -0.000108391 -0.000073138 11 1 -0.000023850 -0.000090594 0.000076271 12 9 0.000000487 -0.000019736 -0.000006518 13 6 0.000118912 0.000493904 0.000548305 14 6 -0.000145280 -0.000028524 0.000023447 15 1 0.000039279 0.000066347 0.000005096 16 1 -0.000006001 -0.000019599 0.000016272 17 1 0.000033594 0.000012501 0.000053878 18 1 -0.000151364 -0.000015136 -0.000534136 19 1 0.000101366 -0.000530935 -0.000130659 20 1 -0.000318801 -0.000579814 0.000519307 21 1 -0.000328205 -0.000575697 -0.000520926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962135 RMS 0.000257074 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 38 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9396113840 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000065 -0.000108 -0.000033 Rot= 1.000000 0.000018 -0.000008 -0.000001 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034843143 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51980415D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.31D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.65D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.83D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.39D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-13 4.90D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10931 -24.64782 -10.17201 -10.17103 -10.16599 Alpha occ. eigenvalues -- -10.16077 -10.15277 -10.15255 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63663 -3.63590 -1.16472 -0.80780 -0.76044 Alpha occ. eigenvalues -- -0.71204 -0.65214 -0.62034 -0.57013 -0.51469 Alpha occ. eigenvalues -- -0.47222 -0.46744 -0.44895 -0.44095 -0.43019 Alpha occ. eigenvalues -- -0.41316 -0.40898 -0.39092 -0.37079 -0.36564 Alpha occ. eigenvalues -- -0.35556 -0.35489 -0.34025 -0.33060 -0.28838 Alpha occ. eigenvalues -- -0.28383 Alpha virt. eigenvalues -- -0.00748 0.00511 0.01393 0.01893 0.03324 Alpha virt. eigenvalues -- 0.03653 0.04068 0.05095 0.05549 0.05897 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08221 0.08563 0.08833 Alpha virt. eigenvalues -- 0.09916 0.10353 0.10767 0.11365 0.11570 Alpha virt. eigenvalues -- 0.11921 0.12469 0.12833 0.13474 0.14437 Alpha virt. eigenvalues -- 0.14672 0.15244 0.15689 0.16230 0.16387 Alpha virt. eigenvalues -- 0.17187 0.18154 0.20076 0.20546 0.20808 Alpha virt. eigenvalues -- 0.21141 0.22852 0.22940 0.24357 0.24928 Alpha virt. eigenvalues -- 0.25717 0.26268 0.26753 0.28112 0.29544 Alpha virt. eigenvalues -- 0.30346 0.30527 0.30955 0.32898 0.33464 Alpha virt. eigenvalues -- 0.33959 0.35519 0.36185 0.36945 0.37651 Alpha virt. eigenvalues -- 0.39796 0.41191 0.42078 0.42238 0.43492 Alpha virt. eigenvalues -- 0.44434 0.46186 0.46719 0.47207 0.48891 Alpha virt. eigenvalues -- 0.51247 0.51334 0.52137 0.54710 0.55176 Alpha virt. eigenvalues -- 0.55722 0.57299 0.58137 0.60233 0.60975 Alpha virt. eigenvalues -- 0.62149 0.62997 0.63669 0.63849 0.65060 Alpha virt. eigenvalues -- 0.66323 0.67081 0.67305 0.70567 0.70863 Alpha virt. eigenvalues -- 0.71909 0.72300 0.73424 0.74240 0.75120 Alpha virt. eigenvalues -- 0.75475 0.76408 0.77430 0.80270 0.80941 Alpha virt. eigenvalues -- 0.83204 0.85841 0.86581 0.88211 0.89273 Alpha virt. eigenvalues -- 0.92254 0.94021 0.95462 0.97454 0.98407 Alpha virt. eigenvalues -- 1.03983 1.05316 1.06682 1.08572 1.09058 Alpha virt. eigenvalues -- 1.13134 1.14725 1.15536 1.18229 1.18980 Alpha virt. eigenvalues -- 1.23320 1.23885 1.25515 1.27056 1.28424 Alpha virt. eigenvalues -- 1.29374 1.31134 1.32917 1.35487 1.36889 Alpha virt. eigenvalues -- 1.38163 1.38629 1.39958 1.43553 1.44072 Alpha virt. eigenvalues -- 1.46143 1.47650 1.48661 1.51011 1.52494 Alpha virt. eigenvalues -- 1.57097 1.65260 1.68327 1.69577 1.72966 Alpha virt. eigenvalues -- 1.73776 1.77964 1.80035 1.80563 1.82479 Alpha virt. eigenvalues -- 1.84331 1.86735 1.87339 1.88386 1.89861 Alpha virt. eigenvalues -- 1.91741 1.93583 1.97961 1.99878 2.02107 Alpha virt. eigenvalues -- 2.02852 2.07567 2.09174 2.12008 2.14060 Alpha virt. eigenvalues -- 2.16099 2.18054 2.19666 2.21507 2.22850 Alpha virt. eigenvalues -- 2.23720 2.25699 2.27158 2.28635 2.30689 Alpha virt. eigenvalues -- 2.32683 2.33738 2.35112 2.37603 2.38757 Alpha virt. eigenvalues -- 2.39605 2.42680 2.43761 2.46524 2.47307 Alpha virt. eigenvalues -- 2.51762 2.56360 2.57148 2.60931 2.64450 Alpha virt. eigenvalues -- 2.70410 2.73851 2.75531 2.76794 2.78101 Alpha virt. eigenvalues -- 2.80068 2.80970 2.81527 2.83432 2.84821 Alpha virt. eigenvalues -- 2.87158 2.90151 2.91219 2.98220 3.03557 Alpha virt. eigenvalues -- 3.12028 3.20635 3.22000 3.23667 3.26762 Alpha virt. eigenvalues -- 3.27762 3.28658 3.29439 3.32981 3.35957 Alpha virt. eigenvalues -- 3.40592 3.41867 3.43955 3.44698 3.47347 Alpha virt. eigenvalues -- 3.49600 3.51063 3.52605 3.54707 3.55480 Alpha virt. eigenvalues -- 3.55915 3.58752 3.60681 3.60884 3.63605 Alpha virt. eigenvalues -- 3.65336 3.65825 3.69903 3.72922 3.73981 Alpha virt. eigenvalues -- 3.80124 3.81668 3.85850 3.90871 3.93733 Alpha virt. eigenvalues -- 4.18899 4.19661 4.21118 4.23225 4.23745 Alpha virt. eigenvalues -- 4.27711 4.31057 4.39789 4.41748 4.42211 Alpha virt. eigenvalues -- 4.46507 5.97253 6.40392 6.43812 6.49443 Alpha virt. eigenvalues -- 9.10155 9.10303 9.23267 9.27075 9.46468 Alpha virt. eigenvalues -- 11.54693 11.66538 11.74005 23.85188 23.89555 Alpha virt. eigenvalues -- 23.96505 23.99517 24.01507 24.04355 66.89349 Alpha virt. eigenvalues -- 141.47514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760070 0.238062 0.015771 -0.053753 0.041807 -0.024264 2 Si 0.238062 11.529520 0.296659 -0.063178 -0.042117 0.001711 3 C 0.015771 0.296659 5.727022 0.093118 -0.066816 0.012095 4 C -0.053753 -0.063178 0.093118 5.301560 0.125047 -0.032638 5 C 0.041807 -0.042117 -0.066816 0.125047 5.383575 0.399228 6 H -0.024264 0.001711 0.012095 -0.032638 0.399228 0.608626 7 H -0.081745 0.018663 -0.009794 -0.049528 0.463714 -0.040184 8 H -0.008185 0.014439 -0.070116 0.453196 -0.054527 -0.008762 9 H 0.018802 0.003634 -0.018890 0.396434 -0.042747 -0.000718 10 H -0.015197 -0.006422 0.401401 -0.056298 0.019980 -0.000140 11 H 0.000843 -0.034121 0.384023 -0.017899 0.013515 -0.000183 12 F 0.049322 0.290296 0.017292 -0.008138 -0.025465 -0.000069 13 C -0.029612 0.267731 -0.077063 0.070963 -0.017234 -0.001000 14 C 0.042835 -0.112508 -0.003755 0.004260 -0.016836 -0.000148 15 H -0.001459 -0.002880 -0.000623 -0.000455 -0.000464 0.000001 16 H 0.000499 0.007058 0.000726 0.000305 -0.000079 -0.000000 17 H -0.005035 0.000115 -0.002004 -0.000485 0.001975 0.000007 18 H -0.000492 -0.031551 -0.010901 0.001045 0.001538 0.000008 19 H -0.000916 0.001163 0.007487 -0.006273 -0.001779 0.000031 20 H 0.396458 -0.029267 -0.001360 0.014133 -0.015357 -0.001315 21 H 0.374535 -0.010659 -0.014329 0.013421 -0.035665 -0.012359 7 8 9 10 11 12 1 C -0.081745 -0.008185 0.018802 -0.015197 0.000843 0.049322 2 Si 0.018663 0.014439 0.003634 -0.006422 -0.034121 0.290296 3 C -0.009794 -0.070116 -0.018890 0.401401 0.384023 0.017292 4 C -0.049528 0.453196 0.396434 -0.056298 -0.017899 -0.008138 5 C 0.463714 -0.054527 -0.042747 0.019980 0.013515 -0.025465 6 H -0.040184 -0.008762 -0.000718 -0.000140 -0.000183 -0.000069 7 H 0.587913 0.007966 -0.007825 0.000822 -0.000249 -0.000654 8 H 0.007966 0.604494 -0.040180 0.007617 -0.010823 -0.000155 9 H -0.007825 -0.040180 0.604940 -0.011504 -0.000655 -0.000046 10 H 0.000822 0.007617 -0.011504 0.563204 -0.030780 -0.001540 11 H -0.000249 -0.010823 -0.000655 -0.030780 0.575223 0.000665 12 F -0.000654 -0.000155 -0.000046 -0.001540 0.000665 9.253122 13 C 0.000843 -0.001164 -0.001458 -0.001285 0.001455 -0.023301 14 C -0.000690 -0.000128 0.000347 -0.001746 0.002801 -0.020249 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003295 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000028 0.001410 -0.003735 19 H 0.000000 0.000171 0.000022 0.000039 0.000432 0.002366 20 H -0.008467 -0.000141 -0.000178 0.000022 0.000009 -0.002598 21 H 0.007516 0.001018 -0.000131 -0.000133 -0.000174 0.000626 13 14 15 16 17 18 1 C -0.029612 0.042835 -0.001459 0.000499 -0.005035 -0.000492 2 Si 0.267731 -0.112508 -0.002880 0.007058 0.000115 -0.031551 3 C -0.077063 -0.003755 -0.000623 0.000726 -0.002004 -0.010901 4 C 0.070963 0.004260 -0.000455 0.000305 -0.000485 0.001045 5 C -0.017234 -0.016836 -0.000464 -0.000079 0.001975 0.001538 6 H -0.001000 -0.000148 0.000001 -0.000000 0.000007 0.000008 7 H 0.000843 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001164 -0.000128 0.000003 -0.000001 0.000010 0.000057 9 H -0.001458 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001285 -0.001746 0.000006 0.000004 0.000001 0.000028 11 H 0.001455 0.002801 0.000005 -0.000015 0.000015 0.001410 12 F -0.023301 -0.020249 0.003295 -0.000233 -0.000508 -0.003735 13 C 5.536994 0.073184 -0.069275 -0.028729 -0.045854 0.413379 14 C 0.073184 5.338959 0.445001 0.396216 0.415721 -0.026432 15 H -0.069275 0.445001 0.547922 -0.031127 -0.031806 -0.005115 16 H -0.028729 0.396216 -0.031127 0.586891 -0.032731 -0.007425 17 H -0.045854 0.415721 -0.031806 -0.032731 0.577156 0.007485 18 H 0.413379 -0.026432 -0.005115 -0.007425 0.007485 0.572466 19 H 0.378126 -0.039421 0.007416 -0.007807 -0.005902 -0.035632 20 H -0.004210 0.002006 0.000073 0.000009 -0.000206 -0.000101 21 H 0.009904 -0.002869 0.000087 -0.000101 0.000597 -0.000045 19 20 21 1 C -0.000916 0.396458 0.374535 2 Si 0.001163 -0.029267 -0.010659 3 C 0.007487 -0.001360 -0.014329 4 C -0.006273 0.014133 0.013421 5 C -0.001779 -0.015357 -0.035665 6 H 0.000031 -0.001315 -0.012359 7 H 0.000000 -0.008467 0.007516 8 H 0.000171 -0.000141 0.001018 9 H 0.000022 -0.000178 -0.000131 10 H 0.000039 0.000022 -0.000133 11 H 0.000432 0.000009 -0.000174 12 F 0.002366 -0.002598 0.000626 13 C 0.378126 -0.004210 0.009904 14 C -0.039421 0.002006 -0.002869 15 H 0.007416 0.000073 0.000087 16 H -0.007807 0.000009 -0.000101 17 H -0.005902 -0.000206 0.000597 18 H -0.035632 -0.000101 -0.000045 19 H 0.579744 0.000102 -0.000074 20 H 0.000102 0.561154 -0.032156 21 H -0.000074 -0.032156 0.578020 Mulliken charges: 1 1 C -0.718346 2 Si 1.663653 3 C -0.679943 4 C -0.184836 5 C -0.131293 6 H 0.100074 7 H 0.111687 8 H 0.105212 9 H 0.100155 10 H 0.131922 11 H 0.114503 12 F -0.530294 13 C -0.452395 14 C -0.496547 15 H 0.139391 16 H 0.116541 17 H 0.121443 18 H 0.124009 19 H 0.120705 20 H 0.121391 21 H 0.122969 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473986 2 Si 1.663653 3 C -0.433518 4 C 0.020531 5 C 0.080467 12 F -0.530294 13 C -0.207681 14 C -0.119173 APT charges: 1 1 C -0.294046 2 Si 1.581733 3 C -0.290936 4 C 0.115110 5 C 0.120443 6 H -0.059441 7 H -0.039706 8 H -0.044599 9 H -0.054280 10 H -0.020297 11 H -0.003350 12 F -0.695667 13 C -0.276522 14 C 0.091039 15 H -0.007572 16 H -0.046685 17 H -0.015133 18 H -0.026374 19 H -0.014079 20 H -0.008889 21 H -0.010748 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313684 2 Si 1.581733 3 C -0.314582 4 C 0.016231 5 C 0.021295 12 F -0.695667 13 C -0.316974 14 C 0.021648 Electronic spatial extent (au): = 1312.7603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3886 Y= 0.5023 Z= -1.7688 Tot= 1.8793 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2691 YY= -57.8757 ZZ= -60.6722 XY= 0.3550 XZ= -1.9460 YZ= 1.3342 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3365 YY= 0.7300 ZZ= -2.0665 XY= 0.3550 XZ= -1.9460 YZ= 1.3342 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0858 YYY= -6.4974 ZZZ= 4.9961 XYY= 2.0769 XXY= -3.2687 XXZ= 4.4209 XZZ= -1.2035 YZZ= 2.0542 YYZ= 3.0815 XYZ= 2.4187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3375 YYYY= -363.1186 ZZZZ= -288.9627 XXXY= -7.3399 XXXZ= 3.9530 YYYX= -6.2705 YYYZ= -8.8825 ZZZX= 2.2346 ZZZY= -3.1645 XXYY= -256.1988 XXZZ= -242.0662 YYZZ= -107.2090 XXYZ= -5.0273 YYXZ= 1.6977 ZZXY= 1.2970 N-N= 4.849396113840D+02 E-N=-2.446229312994D+03 KE= 6.240398990311D+02 Exact polarizability: 108.032 0.790 88.553 -0.636 2.813 80.889 Approx polarizability: 132.782 -0.424 124.853 -0.212 0.478 122.070 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315564 0.000427488 -0.000047897 2 14 0.000057239 -0.000075489 0.000015885 3 6 0.000145118 -0.001094067 0.000085555 4 6 0.000048106 -0.000250971 0.000090695 5 6 0.000213615 0.000112455 -0.000017205 6 1 -0.000094178 -0.000029391 0.000109133 7 1 -0.000139606 0.000059721 -0.000029630 8 1 -0.000160019 -0.000008498 -0.000019899 9 1 -0.000052037 0.000073543 -0.000153684 10 1 -0.000177033 0.000647499 0.000453715 11 1 0.000135122 0.000630643 -0.000500518 12 9 0.000004515 0.000012167 -0.000020530 13 6 -0.000092771 -0.000378649 -0.000447220 14 6 0.000065278 -0.000019365 -0.000045504 15 1 -0.000001703 -0.000018718 -0.000005890 16 1 0.000019586 0.000014689 0.000009532 17 1 -0.000018357 -0.000009311 -0.000018183 18 1 0.000123206 0.000018439 0.000433168 19 1 -0.000094634 0.000421826 0.000107246 20 1 -0.000164995 -0.000268868 0.000241918 21 1 -0.000132014 -0.000265143 -0.000240688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094067 RMS 0.000256472 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 39 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9373873776 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000065 0.000108 0.000033 Rot= 1.000000 -0.000018 0.000008 0.000001 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034843168 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51307383D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.42D-02 2.41D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.69D-04 1.28D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.91D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.46D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-13 4.96D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.33D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64793 -10.17193 -10.17097 -10.16598 Alpha occ. eigenvalues -- -10.16085 -10.15283 -10.15265 -5.27930 -3.64009 Alpha occ. eigenvalues -- -3.63661 -3.63588 -1.16483 -0.80768 -0.76044 Alpha occ. eigenvalues -- -0.71202 -0.65206 -0.62019 -0.57000 -0.51451 Alpha occ. eigenvalues -- -0.47191 -0.46759 -0.44953 -0.44085 -0.43085 Alpha occ. eigenvalues -- -0.41343 -0.40909 -0.39082 -0.37123 -0.36562 Alpha occ. eigenvalues -- -0.35585 -0.35441 -0.33992 -0.33076 -0.28817 Alpha occ. eigenvalues -- -0.28361 Alpha virt. eigenvalues -- -0.00750 0.00506 0.01401 0.01887 0.03327 Alpha virt. eigenvalues -- 0.03660 0.04076 0.05092 0.05546 0.05891 Alpha virt. eigenvalues -- 0.06265 0.07217 0.08208 0.08564 0.08832 Alpha virt. eigenvalues -- 0.09907 0.10340 0.10756 0.11359 0.11569 Alpha virt. eigenvalues -- 0.11925 0.12467 0.12813 0.13471 0.14439 Alpha virt. eigenvalues -- 0.14672 0.15236 0.15682 0.16233 0.16402 Alpha virt. eigenvalues -- 0.17208 0.18182 0.20084 0.20549 0.20803 Alpha virt. eigenvalues -- 0.21180 0.22858 0.22943 0.24344 0.24933 Alpha virt. eigenvalues -- 0.25700 0.26256 0.26765 0.28049 0.29504 Alpha virt. eigenvalues -- 0.30295 0.30500 0.30903 0.32899 0.33443 Alpha virt. eigenvalues -- 0.33979 0.35532 0.36197 0.36939 0.37665 Alpha virt. eigenvalues -- 0.39798 0.41163 0.42044 0.42233 0.43510 Alpha virt. eigenvalues -- 0.44418 0.46191 0.46700 0.47225 0.48915 Alpha virt. eigenvalues -- 0.51157 0.51355 0.52129 0.54731 0.55202 Alpha virt. eigenvalues -- 0.55729 0.57293 0.58165 0.60247 0.61007 Alpha virt. eigenvalues -- 0.62156 0.62998 0.63696 0.63873 0.65086 Alpha virt. eigenvalues -- 0.66364 0.67072 0.67337 0.70532 0.70832 Alpha virt. eigenvalues -- 0.71892 0.72293 0.73405 0.74245 0.75115 Alpha virt. eigenvalues -- 0.75411 0.76406 0.77460 0.80257 0.80925 Alpha virt. eigenvalues -- 0.83238 0.85845 0.86593 0.88248 0.89273 Alpha virt. eigenvalues -- 0.92228 0.94124 0.95609 0.97477 0.98441 Alpha virt. eigenvalues -- 1.04036 1.05363 1.06652 1.08556 1.09023 Alpha virt. eigenvalues -- 1.13113 1.14712 1.15518 1.18227 1.18918 Alpha virt. eigenvalues -- 1.23315 1.23897 1.25375 1.27066 1.28458 Alpha virt. eigenvalues -- 1.29361 1.31019 1.32977 1.35465 1.36864 Alpha virt. eigenvalues -- 1.38116 1.38520 1.39957 1.43560 1.44093 Alpha virt. eigenvalues -- 1.46123 1.47716 1.48694 1.51060 1.52523 Alpha virt. eigenvalues -- 1.57154 1.64964 1.68255 1.69395 1.72962 Alpha virt. eigenvalues -- 1.73791 1.77939 1.80013 1.80517 1.82367 Alpha virt. eigenvalues -- 1.84258 1.86608 1.87252 1.88357 1.89895 Alpha virt. eigenvalues -- 1.91627 1.93543 1.98085 1.99893 2.02032 Alpha virt. eigenvalues -- 2.02966 2.07638 2.09240 2.11995 2.14106 Alpha virt. eigenvalues -- 2.16196 2.18151 2.19699 2.21589 2.22852 Alpha virt. eigenvalues -- 2.23660 2.25802 2.27129 2.28518 2.30691 Alpha virt. eigenvalues -- 2.32461 2.33554 2.34919 2.37555 2.38511 Alpha virt. eigenvalues -- 2.39605 2.42710 2.43642 2.46488 2.47296 Alpha virt. eigenvalues -- 2.51861 2.56465 2.57245 2.60869 2.64487 Alpha virt. eigenvalues -- 2.70417 2.73737 2.75558 2.76756 2.78111 Alpha virt. eigenvalues -- 2.79957 2.80927 2.81556 2.83533 2.84846 Alpha virt. eigenvalues -- 2.87068 2.90088 2.91205 2.98227 3.03643 Alpha virt. eigenvalues -- 3.12032 3.20651 3.21619 3.23747 3.26797 Alpha virt. eigenvalues -- 3.27502 3.28690 3.29480 3.32847 3.35987 Alpha virt. eigenvalues -- 3.40591 3.41902 3.44085 3.44763 3.47476 Alpha virt. eigenvalues -- 3.49533 3.51094 3.52599 3.54732 3.55477 Alpha virt. eigenvalues -- 3.55919 3.58800 3.60667 3.60834 3.63599 Alpha virt. eigenvalues -- 3.65359 3.65905 3.69936 3.72973 3.73930 Alpha virt. eigenvalues -- 3.80050 3.81794 3.85888 3.90983 3.93761 Alpha virt. eigenvalues -- 4.18900 4.19756 4.21165 4.23247 4.23851 Alpha virt. eigenvalues -- 4.27891 4.31129 4.39553 4.41520 4.42215 Alpha virt. eigenvalues -- 4.46218 5.97203 6.40389 6.43801 6.49427 Alpha virt. eigenvalues -- 9.10148 9.10289 9.23273 9.27063 9.46464 Alpha virt. eigenvalues -- 11.54734 11.66582 11.74076 23.85177 23.89510 Alpha virt. eigenvalues -- 23.96546 23.99441 24.01439 24.04295 66.89340 Alpha virt. eigenvalues -- 141.47409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762213 0.239402 0.012512 -0.053655 0.042681 -0.024132 2 Si 0.239402 11.529054 0.298794 -0.063372 -0.043527 0.001765 3 C 0.012512 0.298794 5.732234 0.092500 -0.067147 0.012225 4 C -0.053655 -0.063372 0.092500 5.300609 0.125630 -0.032592 5 C 0.042681 -0.043527 -0.067147 0.125630 5.382757 0.399071 6 H -0.024132 0.001765 0.012225 -0.032592 0.399071 0.608653 7 H -0.081763 0.018583 -0.009841 -0.049544 0.464025 -0.040434 8 H -0.008289 0.014184 -0.069945 0.453609 -0.054571 -0.008776 9 H 0.018750 0.003699 -0.018872 0.396394 -0.042496 -0.000680 10 H -0.015288 -0.006749 0.400177 -0.056261 0.020439 -0.000154 11 H 0.001070 -0.034308 0.383344 -0.018596 0.013690 -0.000188 12 F 0.049162 0.290644 0.017311 -0.008238 -0.025274 -0.000070 13 C -0.030492 0.268243 -0.077740 0.071082 -0.017023 -0.000996 14 C 0.043227 -0.112993 -0.003712 0.003993 -0.016714 -0.000155 15 H -0.001433 -0.002822 -0.000619 -0.000461 -0.000471 0.000001 16 H 0.000499 0.007070 0.000731 0.000309 -0.000074 -0.000000 17 H -0.005008 0.000112 -0.001998 -0.000494 0.001950 0.000007 18 H -0.000502 -0.031308 -0.010940 0.001022 0.001518 0.000008 19 H -0.000880 0.001522 0.007507 -0.006394 -0.001758 0.000031 20 H 0.396450 -0.029326 -0.001204 0.014170 -0.015966 -0.001322 21 H 0.373452 -0.010334 -0.014255 0.013331 -0.035228 -0.012377 7 8 9 10 11 12 1 C -0.081763 -0.008289 0.018750 -0.015288 0.001070 0.049162 2 Si 0.018583 0.014184 0.003699 -0.006749 -0.034308 0.290644 3 C -0.009841 -0.069945 -0.018872 0.400177 0.383344 0.017311 4 C -0.049544 0.453609 0.396394 -0.056261 -0.018596 -0.008238 5 C 0.464025 -0.054571 -0.042496 0.020439 0.013690 -0.025274 6 H -0.040434 -0.008776 -0.000680 -0.000154 -0.000188 -0.000070 7 H 0.588117 0.007967 -0.007843 0.000807 -0.000243 -0.000649 8 H 0.007967 0.604753 -0.040484 0.007611 -0.010788 -0.000154 9 H -0.007843 -0.040484 0.604959 -0.011576 -0.000683 -0.000045 10 H 0.000807 0.007611 -0.011576 0.562916 -0.029406 -0.001554 11 H -0.000243 -0.010788 -0.000683 -0.029406 0.575042 0.000673 12 F -0.000649 -0.000154 -0.000045 -0.001554 0.000673 9.253281 13 C 0.000836 -0.001092 -0.001448 -0.001233 0.001480 -0.023704 14 C -0.000694 -0.000116 0.000349 -0.001682 0.002846 -0.020125 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003299 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000030 0.001407 -0.003710 19 H 0.000001 0.000170 0.000022 0.000036 0.000434 0.002367 20 H -0.008434 -0.000138 -0.000179 0.000018 0.000005 -0.002602 21 H 0.007509 0.001006 -0.000137 -0.000139 -0.000179 0.000634 13 14 15 16 17 18 1 C -0.030492 0.043227 -0.001433 0.000499 -0.005008 -0.000502 2 Si 0.268243 -0.112993 -0.002822 0.007070 0.000112 -0.031308 3 C -0.077740 -0.003712 -0.000619 0.000731 -0.001998 -0.010940 4 C 0.071082 0.003993 -0.000461 0.000309 -0.000494 0.001022 5 C -0.017023 -0.016714 -0.000471 -0.000074 0.001950 0.001518 6 H -0.000996 -0.000155 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001092 -0.000116 0.000003 -0.000001 0.000010 0.000057 9 H -0.001448 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001233 -0.001682 0.000006 0.000004 0.000001 0.000030 11 H 0.001480 0.002846 0.000005 -0.000015 0.000015 0.001407 12 F -0.023704 -0.020125 0.003299 -0.000235 -0.000508 -0.003710 13 C 5.538833 0.072406 -0.069380 -0.028814 -0.045729 0.413427 14 C 0.072406 5.339885 0.444920 0.396340 0.415558 -0.027104 15 H -0.069380 0.444920 0.548024 -0.031183 -0.031716 -0.005075 16 H -0.028814 0.396340 -0.031183 0.586913 -0.032772 -0.007452 17 H -0.045729 0.415558 -0.031716 -0.032772 0.577126 0.007492 18 H 0.413427 -0.027104 -0.005075 -0.007452 0.007492 0.572041 19 H 0.377660 -0.039844 0.007431 -0.007842 -0.005865 -0.034797 20 H -0.004138 0.001937 0.000072 0.000009 -0.000200 -0.000100 21 H 0.009740 -0.002961 0.000086 -0.000100 0.000590 -0.000047 19 20 21 1 C -0.000880 0.396450 0.373452 2 Si 0.001522 -0.029326 -0.010334 3 C 0.007507 -0.001204 -0.014255 4 C -0.006394 0.014170 0.013331 5 C -0.001758 -0.015966 -0.035228 6 H 0.000031 -0.001322 -0.012377 7 H 0.000001 -0.008434 0.007509 8 H 0.000170 -0.000138 0.001006 9 H 0.000022 -0.000179 -0.000137 10 H 0.000036 0.000018 -0.000139 11 H 0.000434 0.000005 -0.000179 12 F 0.002367 -0.002602 0.000634 13 C 0.377660 -0.004138 0.009740 14 C -0.039844 0.001937 -0.002961 15 H 0.007431 0.000072 0.000086 16 H -0.007842 0.000009 -0.000100 17 H -0.005865 -0.000200 0.000590 18 H -0.034797 -0.000100 -0.000047 19 H 0.579519 0.000098 -0.000059 20 H 0.000098 0.560965 -0.031476 21 H -0.000059 -0.031476 0.577953 Mulliken charges: 1 1 C -0.717976 2 Si 1.661667 3 C -0.681062 4 C -0.183044 5 C -0.131513 6 H 0.100114 7 H 0.111589 8 H 0.104980 9 H 0.100271 10 H 0.131995 11 H 0.114395 12 F -0.530503 13 C -0.451917 14 C -0.495362 15 H 0.139306 16 H 0.116614 17 H 0.121423 18 H 0.124030 19 H 0.120640 20 H 0.121360 21 H 0.122992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473624 2 Si 1.661667 3 C -0.434672 4 C 0.022207 5 C 0.080190 12 F -0.530503 13 C -0.207246 14 C -0.118019 APT charges: 1 1 C -0.294306 2 Si 1.580587 3 C -0.291463 4 C 0.115417 5 C 0.120481 6 H -0.059783 7 H -0.040145 8 H -0.045107 9 H -0.054682 10 H -0.019242 11 H -0.002467 12 F -0.695633 13 C -0.277112 14 C 0.091238 15 H -0.007702 16 H -0.046818 17 H -0.015207 18 H -0.025757 19 H -0.013592 20 H -0.008433 21 H -0.010273 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313011 2 Si 1.580587 3 C -0.313173 4 C 0.015628 5 C 0.020554 12 F -0.695633 13 C -0.316461 14 C 0.021510 Electronic spatial extent (au): = 1312.7463 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3869 Y= 0.5064 Z= -1.7650 Tot= 1.8765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2790 YY= -57.9497 ZZ= -60.6409 XY= 0.3349 XZ= -1.9455 YZ= 1.3148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3442 YY= 0.6735 ZZ= -2.0177 XY= 0.3349 XZ= -1.9455 YZ= 1.3148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0924 YYY= -6.4373 ZZZ= 4.9898 XYY= 2.1638 XXY= -3.2721 XXZ= 4.4637 XZZ= -1.2654 YZZ= 2.0616 YYZ= 3.1095 XYZ= 2.3919 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5175 YYYY= -363.6610 ZZZZ= -288.9930 XXXY= -7.4558 XXXZ= 3.9788 YYYX= -6.4784 YYYZ= -8.9517 ZZZX= 2.3042 ZZZY= -3.1244 XXYY= -256.2835 XXZZ= -242.1286 YYZZ= -107.1041 XXYZ= -5.0869 YYXZ= 1.6436 ZZXY= 1.4188 N-N= 4.849373873776D+02 E-N=-2.446223140838D+03 KE= 6.240388634386D+02 Exact polarizability: 108.120 0.768 88.468 -0.630 2.799 80.912 Approx polarizability: 132.914 -0.467 124.704 -0.207 0.444 122.137 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314672 -0.000426147 0.000048546 2 14 -0.000056699 0.000074344 -0.000016441 3 6 -0.000143973 0.001081695 -0.000087271 4 6 -0.000048847 0.000251113 -0.000091130 5 6 -0.000215404 -0.000112877 0.000017642 6 1 0.000094032 0.000027788 -0.000108503 7 1 0.000139495 -0.000061405 0.000028836 8 1 0.000160267 0.000009039 0.000019021 9 1 0.000052380 -0.000074613 0.000152678 10 1 0.000179657 -0.000642780 -0.000459558 11 1 -0.000135435 -0.000623957 0.000504314 12 9 -0.000004430 -0.000012987 0.000020212 13 6 0.000091894 0.000376845 0.000445040 14 6 -0.000065014 0.000021146 0.000046771 15 1 0.000001448 0.000019373 0.000006644 16 1 -0.000019207 -0.000012722 -0.000008967 17 1 0.000017913 0.000010157 0.000019472 18 1 -0.000123243 -0.000014720 -0.000433015 19 1 0.000095519 -0.000420190 -0.000105132 20 1 0.000163573 0.000266799 -0.000241715 21 1 0.000130745 0.000264098 0.000242554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081695 RMS 0.000255260 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 39 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9380276799 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000015 0.000068 -0.000075 Rot= 1.000000 0.000001 -0.000010 0.000020 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034843095 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51712844D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.37D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.53D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 4.83D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10931 -24.64786 -10.17195 -10.17099 -10.16602 Alpha occ. eigenvalues -- -10.16080 -10.15277 -10.15264 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63663 -3.63591 -1.16477 -0.80772 -0.76048 Alpha occ. eigenvalues -- -0.71202 -0.65210 -0.62040 -0.57005 -0.51463 Alpha occ. eigenvalues -- -0.47199 -0.46753 -0.44877 -0.44105 -0.43064 Alpha occ. eigenvalues -- -0.41326 -0.40904 -0.39104 -0.37123 -0.36575 Alpha occ. eigenvalues -- -0.35529 -0.35459 -0.34010 -0.33069 -0.28841 Alpha occ. eigenvalues -- -0.28370 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01394 0.01892 0.03325 Alpha virt. eigenvalues -- 0.03658 0.04073 0.05093 0.05548 0.05899 Alpha virt. eigenvalues -- 0.06263 0.07216 0.08213 0.08569 0.08836 Alpha virt. eigenvalues -- 0.09915 0.10345 0.10762 0.11361 0.11569 Alpha virt. eigenvalues -- 0.11921 0.12468 0.12828 0.13473 0.14438 Alpha virt. eigenvalues -- 0.14669 0.15237 0.15689 0.16227 0.16389 Alpha virt. eigenvalues -- 0.17190 0.18162 0.20073 0.20545 0.20803 Alpha virt. eigenvalues -- 0.21162 0.22860 0.22937 0.24352 0.24949 Alpha virt. eigenvalues -- 0.25719 0.26257 0.26760 0.28091 0.29517 Alpha virt. eigenvalues -- 0.30308 0.30532 0.30943 0.32897 0.33469 Alpha virt. eigenvalues -- 0.33986 0.35534 0.36168 0.36933 0.37639 Alpha virt. eigenvalues -- 0.39796 0.41157 0.42068 0.42227 0.43497 Alpha virt. eigenvalues -- 0.44441 0.46176 0.46714 0.47217 0.48907 Alpha virt. eigenvalues -- 0.51210 0.51354 0.52125 0.54717 0.55174 Alpha virt. eigenvalues -- 0.55721 0.57302 0.58141 0.60224 0.61003 Alpha virt. eigenvalues -- 0.62144 0.62988 0.63672 0.63857 0.65088 Alpha virt. eigenvalues -- 0.66335 0.67079 0.67322 0.70554 0.70861 Alpha virt. eigenvalues -- 0.71909 0.72290 0.73423 0.74239 0.75113 Alpha virt. eigenvalues -- 0.75482 0.76390 0.77445 0.80257 0.80939 Alpha virt. eigenvalues -- 0.83211 0.85826 0.86631 0.88212 0.89273 Alpha virt. eigenvalues -- 0.92229 0.93977 0.95583 0.97450 0.98395 Alpha virt. eigenvalues -- 1.04043 1.05351 1.06632 1.08569 1.09070 Alpha virt. eigenvalues -- 1.13124 1.14720 1.15542 1.18225 1.18977 Alpha virt. eigenvalues -- 1.23341 1.23896 1.25382 1.27049 1.28431 Alpha virt. eigenvalues -- 1.29360 1.31071 1.32968 1.35464 1.36886 Alpha virt. eigenvalues -- 1.38149 1.38565 1.39964 1.43547 1.44085 Alpha virt. eigenvalues -- 1.46153 1.47697 1.48698 1.51043 1.52508 Alpha virt. eigenvalues -- 1.57137 1.65324 1.68356 1.69426 1.72936 Alpha virt. eigenvalues -- 1.73720 1.78028 1.80020 1.80529 1.82420 Alpha virt. eigenvalues -- 1.84327 1.86650 1.87297 1.88393 1.89882 Alpha virt. eigenvalues -- 1.91726 1.93603 1.97908 1.99908 2.02126 Alpha virt. eigenvalues -- 2.02839 2.07592 2.09214 2.11983 2.14078 Alpha virt. eigenvalues -- 2.16080 2.18060 2.19683 2.21566 2.22861 Alpha virt. eigenvalues -- 2.23690 2.25764 2.27098 2.28638 2.30687 Alpha virt. eigenvalues -- 2.32697 2.33787 2.34953 2.37598 2.38623 Alpha virt. eigenvalues -- 2.39627 2.42704 2.43733 2.46540 2.47313 Alpha virt. eigenvalues -- 2.51821 2.56456 2.57164 2.60860 2.64420 Alpha virt. eigenvalues -- 2.70409 2.73790 2.75505 2.76692 2.78129 Alpha virt. eigenvalues -- 2.80030 2.80942 2.81581 2.83478 2.84835 Alpha virt. eigenvalues -- 2.87115 2.90124 2.91191 2.98185 3.03633 Alpha virt. eigenvalues -- 3.11999 3.20639 3.21809 3.23639 3.26779 Alpha virt. eigenvalues -- 3.27722 3.28719 3.29499 3.32978 3.36004 Alpha virt. eigenvalues -- 3.40610 3.41874 3.43953 3.44699 3.47410 Alpha virt. eigenvalues -- 3.49573 3.51109 3.52639 3.54695 3.55409 Alpha virt. eigenvalues -- 3.55940 3.58772 3.60667 3.60857 3.63562 Alpha virt. eigenvalues -- 3.65356 3.65866 3.69922 3.72960 3.73930 Alpha virt. eigenvalues -- 3.80097 3.81728 3.85797 3.90926 3.93757 Alpha virt. eigenvalues -- 4.18881 4.19660 4.21124 4.23227 4.23702 Alpha virt. eigenvalues -- 4.27799 4.31124 4.39741 4.41801 4.42194 Alpha virt. eigenvalues -- 4.46350 5.97238 6.40392 6.43806 6.49433 Alpha virt. eigenvalues -- 9.10151 9.10298 9.23270 9.27071 9.46468 Alpha virt. eigenvalues -- 11.54712 11.66566 11.74026 23.85187 23.89557 Alpha virt. eigenvalues -- 23.96533 23.99483 24.01521 24.04326 66.89346 Alpha virt. eigenvalues -- 141.47475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759540 0.238438 0.013802 -0.052891 0.042681 -0.024135 2 Si 0.238438 11.529076 0.297535 -0.063391 -0.042518 0.001685 3 C 0.013802 0.297535 5.730236 0.093879 -0.067830 0.012279 4 C -0.052891 -0.063391 0.093879 5.299423 0.125071 -0.032623 5 C 0.042681 -0.042518 -0.067830 0.125071 5.384020 0.399041 6 H -0.024135 0.001685 0.012279 -0.032623 0.399041 0.608661 7 H -0.081775 0.018602 -0.009930 -0.049327 0.463781 -0.040330 8 H -0.008300 0.014309 -0.070048 0.453554 -0.054590 -0.008769 9 H 0.018717 0.003739 -0.018999 0.396413 -0.042505 -0.000695 10 H -0.015394 -0.006576 0.400281 -0.056276 0.020457 -0.000153 11 H 0.000946 -0.034072 0.383617 -0.018728 0.013747 -0.000188 12 F 0.049184 0.290303 0.017329 -0.008127 -0.025337 -0.000071 13 C -0.029528 0.267471 -0.076441 0.070542 -0.017304 -0.001005 14 C 0.042732 -0.112023 -0.003927 0.004109 -0.016687 -0.000156 15 H -0.001450 -0.002902 -0.000627 -0.000450 -0.000471 0.000001 16 H 0.000503 0.007010 0.000726 0.000305 -0.000075 -0.000000 17 H -0.005041 0.000138 -0.001999 -0.000485 0.001967 0.000007 18 H -0.000492 -0.031691 -0.010959 0.001080 0.001560 0.000008 19 H -0.000857 0.001080 0.007545 -0.006242 -0.001833 0.000031 20 H 0.396462 -0.029231 -0.001135 0.014025 -0.015500 -0.001305 21 H 0.374552 -0.010754 -0.014372 0.013434 -0.035582 -0.012342 7 8 9 10 11 12 1 C -0.081775 -0.008300 0.018717 -0.015394 0.000946 0.049184 2 Si 0.018602 0.014309 0.003739 -0.006576 -0.034072 0.290303 3 C -0.009930 -0.070048 -0.018999 0.400281 0.383617 0.017329 4 C -0.049327 0.453554 0.396413 -0.056276 -0.018728 -0.008127 5 C 0.463781 -0.054590 -0.042505 0.020457 0.013747 -0.025337 6 H -0.040330 -0.008769 -0.000695 -0.000153 -0.000188 -0.000071 7 H 0.588027 0.007966 -0.007838 0.000816 -0.000244 -0.000655 8 H 0.007966 0.604664 -0.040355 0.007618 -0.010788 -0.000155 9 H -0.007838 -0.040355 0.604964 -0.011574 -0.000679 -0.000044 10 H 0.000816 0.007618 -0.011574 0.562964 -0.029595 -0.001555 11 H -0.000244 -0.010788 -0.000679 -0.029595 0.575154 0.000672 12 F -0.000655 -0.000155 -0.000044 -0.001555 0.000672 9.253208 13 C 0.000863 -0.001103 -0.001449 -0.001231 0.001246 -0.023489 14 C -0.000694 -0.000120 0.000346 -0.001703 0.002860 -0.020096 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000512 18 H 0.000003 0.000057 -0.000001 0.000028 0.001424 -0.003747 19 H 0.000000 0.000168 0.000022 0.000038 0.000440 0.002367 20 H -0.008463 -0.000140 -0.000177 0.000019 0.000006 -0.002601 21 H 0.007510 0.001010 -0.000130 -0.000135 -0.000175 0.000629 13 14 15 16 17 18 1 C -0.029528 0.042732 -0.001450 0.000503 -0.005041 -0.000492 2 Si 0.267471 -0.112023 -0.002902 0.007010 0.000138 -0.031691 3 C -0.076441 -0.003927 -0.000627 0.000726 -0.001999 -0.010959 4 C 0.070542 0.004109 -0.000450 0.000305 -0.000485 0.001080 5 C -0.017304 -0.016687 -0.000471 -0.000075 0.001967 0.001560 6 H -0.001005 -0.000156 0.000001 -0.000000 0.000007 0.000008 7 H 0.000863 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001103 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001231 -0.001703 0.000006 0.000004 0.000001 0.000028 11 H 0.001246 0.002860 0.000005 -0.000015 0.000015 0.001424 12 F -0.023489 -0.020096 0.003297 -0.000233 -0.000512 -0.003747 13 C 5.537020 0.073181 -0.069287 -0.028705 -0.045873 0.413502 14 C 0.073181 5.338506 0.445063 0.396235 0.415737 -0.026261 15 H -0.069287 0.445063 0.547890 -0.031127 -0.031832 -0.005127 16 H -0.028705 0.396235 -0.031127 0.586866 -0.032722 -0.007413 17 H -0.045873 0.415737 -0.031832 -0.032722 0.577140 0.007483 18 H 0.413502 -0.026261 -0.005127 -0.007413 0.007483 0.572534 19 H 0.378079 -0.039204 0.007412 -0.007801 -0.005911 -0.035924 20 H -0.004218 0.001971 0.000073 0.000009 -0.000206 -0.000101 21 H 0.009999 -0.002887 0.000086 -0.000100 0.000597 -0.000045 19 20 21 1 C -0.000857 0.396462 0.374552 2 Si 0.001080 -0.029231 -0.010754 3 C 0.007545 -0.001135 -0.014372 4 C -0.006242 0.014025 0.013434 5 C -0.001833 -0.015500 -0.035582 6 H 0.000031 -0.001305 -0.012342 7 H 0.000000 -0.008463 0.007510 8 H 0.000168 -0.000140 0.001010 9 H 0.000022 -0.000177 -0.000130 10 H 0.000038 0.000019 -0.000135 11 H 0.000440 0.000006 -0.000175 12 F 0.002367 -0.002601 0.000629 13 C 0.378079 -0.004218 0.009999 14 C -0.039204 0.001971 -0.002887 15 H 0.007412 0.000073 0.000086 16 H -0.007801 0.000009 -0.000100 17 H -0.005911 -0.000206 0.000597 18 H -0.035924 -0.000101 -0.000045 19 H 0.579876 0.000103 -0.000082 20 H 0.000103 0.561232 -0.032169 21 H -0.000082 -0.032169 0.577936 Mulliken charges: 1 1 C -0.717695 2 Si 1.663772 3 C -0.680963 4 C -0.183296 5 C -0.132094 6 H 0.100060 7 H 0.111680 8 H 0.105013 9 H 0.100245 10 H 0.131959 11 H 0.114350 12 F -0.530367 13 C -0.452269 14 C -0.496983 15 H 0.139431 16 H 0.116535 17 H 0.121480 18 H 0.124082 19 H 0.120694 20 H 0.121345 21 H 0.123020 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473329 2 Si 1.663772 3 C -0.434654 4 C 0.021962 5 C 0.079646 12 F -0.530367 13 C -0.207493 14 C -0.119537 APT charges: 1 1 C -0.294035 2 Si 1.581304 3 C -0.291277 4 C 0.115402 5 C 0.120359 6 H -0.059592 7 H -0.039943 8 H -0.044899 9 H -0.054535 10 H -0.019393 11 H -0.002636 12 F -0.695645 13 C -0.276395 14 C 0.090999 15 H -0.007529 16 H -0.046663 17 H -0.015094 18 H -0.026538 19 H -0.014268 20 H -0.008925 21 H -0.010696 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313656 2 Si 1.581304 3 C -0.313306 4 C 0.015968 5 C 0.020823 12 F -0.695645 13 C -0.317202 14 C 0.021713 Electronic spatial extent (au): = 1312.7588 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3853 Y= 0.5074 Z= -1.7695 Tot= 1.8807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2673 YY= -57.9211 ZZ= -60.6462 XY= 0.3476 XZ= -1.9573 YZ= 1.3400 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3443 YY= 0.6904 ZZ= -2.0347 XY= 0.3476 XZ= -1.9573 YZ= 1.3400 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1078 YYY= -6.3574 ZZZ= 4.9617 XYY= 2.1468 XXY= -3.2445 XXZ= 4.4375 XZZ= -1.2141 YZZ= 1.9884 YYZ= 3.0961 XYZ= 2.4411 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3116 YYYY= -363.4383 ZZZZ= -288.9754 XXXY= -7.3163 XXXZ= 3.9199 YYYX= -6.4224 YYYZ= -8.9464 ZZZX= 2.2525 ZZZY= -3.0967 XXYY= -256.2773 XXZZ= -242.0327 YYZZ= -107.1367 XXYZ= -5.0326 YYXZ= 1.6406 ZZXY= 1.3298 N-N= 4.849380276799D+02 E-N=-2.446225124687D+03 KE= 6.240393866191D+02 Exact polarizability: 108.059 0.778 88.501 -0.633 2.825 80.914 Approx polarizability: 132.832 -0.435 124.762 -0.210 0.503 122.132 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313922 0.000486568 0.000033254 2 14 -0.000017657 -0.000019192 -0.000084690 3 6 -0.000083074 0.000816320 -0.000023952 4 6 0.000108619 0.000080476 -0.000000537 5 6 -0.000105781 0.000070069 0.000000962 6 1 0.000004831 0.000010000 -0.000017687 7 1 0.000031590 -0.000012110 0.000004200 8 1 0.000004019 0.000011286 -0.000001790 9 1 0.000020122 -0.000011039 0.000020150 10 1 0.000139165 -0.000475593 -0.000334367 11 1 -0.000110964 -0.000449297 0.000364084 12 9 -0.000007696 0.000009291 0.000001941 13 6 -0.000171746 -0.000649326 -0.000733817 14 6 0.000144193 -0.000001854 -0.000077914 15 1 -0.000021550 -0.000047628 -0.000008306 16 1 0.000026300 0.000018281 0.000005103 17 1 -0.000040680 -0.000016992 -0.000035471 18 1 0.000209924 0.000032309 0.000712186 19 1 -0.000139192 0.000704251 0.000178650 20 1 -0.000161308 -0.000270957 0.000251565 21 1 -0.000143036 -0.000284864 -0.000253566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816320 RMS 0.000258541 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 40 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9389674154 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000015 -0.000068 0.000075 Rot= 1.000000 -0.000001 0.000010 -0.000020 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034843122 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51603968D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.42D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.60D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-13 5.04D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64788 -10.17200 -10.17100 -10.16594 Alpha occ. eigenvalues -- -10.16083 -10.15284 -10.15257 -5.27930 -3.64009 Alpha occ. eigenvalues -- -3.63661 -3.63588 -1.16478 -0.80776 -0.76040 Alpha occ. eigenvalues -- -0.71204 -0.65210 -0.62013 -0.57008 -0.51457 Alpha occ. eigenvalues -- -0.47214 -0.46750 -0.44971 -0.44076 -0.43040 Alpha occ. eigenvalues -- -0.41334 -0.40904 -0.39070 -0.37079 -0.36553 Alpha occ. eigenvalues -- -0.35599 -0.35484 -0.34006 -0.33068 -0.28815 Alpha occ. eigenvalues -- -0.28374 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01399 0.01888 0.03326 Alpha virt. eigenvalues -- 0.03655 0.04071 0.05094 0.05547 0.05889 Alpha virt. eigenvalues -- 0.06269 0.07220 0.08216 0.08558 0.08830 Alpha virt. eigenvalues -- 0.09908 0.10347 0.10761 0.11363 0.11570 Alpha virt. eigenvalues -- 0.11926 0.12469 0.12818 0.13472 0.14437 Alpha virt. eigenvalues -- 0.14675 0.15243 0.15682 0.16236 0.16399 Alpha virt. eigenvalues -- 0.17205 0.18174 0.20087 0.20550 0.20809 Alpha virt. eigenvalues -- 0.21159 0.22850 0.22946 0.24350 0.24912 Alpha virt. eigenvalues -- 0.25698 0.26266 0.26759 0.28071 0.29531 Alpha virt. eigenvalues -- 0.30334 0.30493 0.30915 0.32900 0.33437 Alpha virt. eigenvalues -- 0.33951 0.35518 0.36214 0.36952 0.37677 Alpha virt. eigenvalues -- 0.39797 0.41197 0.42053 0.42243 0.43505 Alpha virt. eigenvalues -- 0.44410 0.46201 0.46706 0.47214 0.48899 Alpha virt. eigenvalues -- 0.51195 0.51337 0.52139 0.54724 0.55204 Alpha virt. eigenvalues -- 0.55730 0.57290 0.58161 0.60256 0.60979 Alpha virt. eigenvalues -- 0.62162 0.63007 0.63693 0.63864 0.65059 Alpha virt. eigenvalues -- 0.66353 0.67073 0.67320 0.70545 0.70835 Alpha virt. eigenvalues -- 0.71891 0.72304 0.73406 0.74246 0.75121 Alpha virt. eigenvalues -- 0.75403 0.76423 0.77444 0.80271 0.80927 Alpha virt. eigenvalues -- 0.83231 0.85859 0.86544 0.88246 0.89273 Alpha virt. eigenvalues -- 0.92253 0.94168 0.95487 0.97481 0.98453 Alpha virt. eigenvalues -- 1.03976 1.05329 1.06701 1.08557 1.09011 Alpha virt. eigenvalues -- 1.13124 1.14717 1.15512 1.18231 1.18922 Alpha virt. eigenvalues -- 1.23294 1.23886 1.25511 1.27073 1.28450 Alpha virt. eigenvalues -- 1.29378 1.31081 1.32926 1.35488 1.36865 Alpha virt. eigenvalues -- 1.38129 1.38584 1.39951 1.43566 1.44080 Alpha virt. eigenvalues -- 1.46114 1.47671 1.48656 1.51027 1.52509 Alpha virt. eigenvalues -- 1.57113 1.64900 1.68231 1.69545 1.72992 Alpha virt. eigenvalues -- 1.73847 1.77875 1.80029 1.80551 1.82430 Alpha virt. eigenvalues -- 1.84253 1.86733 1.87254 1.88352 1.89871 Alpha virt. eigenvalues -- 1.91641 1.93523 1.98136 1.99865 2.02013 Alpha virt. eigenvalues -- 2.02980 2.07613 2.09200 2.12022 2.14087 Alpha virt. eigenvalues -- 2.16216 2.18145 2.19684 2.21532 2.22845 Alpha virt. eigenvalues -- 2.23692 2.25737 2.27187 2.28518 2.30696 Alpha virt. eigenvalues -- 2.32423 2.33523 2.35060 2.37563 2.38652 Alpha virt. eigenvalues -- 2.39579 2.42686 2.43671 2.46478 2.47287 Alpha virt. eigenvalues -- 2.51803 2.56370 2.57229 2.60938 2.64518 Alpha virt. eigenvalues -- 2.70418 2.73800 2.75580 2.76858 2.78085 Alpha virt. eigenvalues -- 2.79986 2.80958 2.81506 2.83490 2.84832 Alpha virt. eigenvalues -- 2.87110 2.90116 2.91231 2.98260 3.03571 Alpha virt. eigenvalues -- 3.12061 3.20646 3.21805 3.23773 3.26776 Alpha virt. eigenvalues -- 3.27536 3.28631 3.29421 3.32864 3.35940 Alpha virt. eigenvalues -- 3.40573 3.41893 3.44077 3.44770 3.47411 Alpha virt. eigenvalues -- 3.49562 3.51049 3.52564 3.54742 3.55555 Alpha virt. eigenvalues -- 3.55892 3.58780 3.60691 3.60851 3.63645 Alpha virt. eigenvalues -- 3.65340 3.65860 3.69917 3.72936 3.73983 Alpha virt. eigenvalues -- 3.80078 3.81736 3.85938 3.90928 3.93737 Alpha virt. eigenvalues -- 4.18915 4.19751 4.21160 4.23242 4.23900 Alpha virt. eigenvalues -- 4.27803 4.31067 4.39582 4.41484 4.42232 Alpha virt. eigenvalues -- 4.46377 5.97218 6.40389 6.43808 6.49437 Alpha virt. eigenvalues -- 9.10152 9.10295 9.23270 9.27066 9.46464 Alpha virt. eigenvalues -- 11.54715 11.66555 11.74056 23.85178 23.89507 Alpha virt. eigenvalues -- 23.96518 23.99474 24.01427 24.04324 66.89343 Alpha virt. eigenvalues -- 141.47448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762720 0.239027 0.014504 -0.054526 0.041818 -0.024260 2 Si 0.239027 11.529512 0.297897 -0.063151 -0.043130 0.001791 3 C 0.014504 0.297897 5.729012 0.091726 -0.066136 0.012039 4 C -0.054526 -0.063151 0.091726 5.302760 0.125610 -0.032606 5 C 0.041818 -0.043130 -0.066136 0.125610 5.382303 0.399258 6 H -0.024260 0.001791 0.012039 -0.032606 0.399258 0.608618 7 H -0.081733 0.018644 -0.009704 -0.049746 0.463957 -0.040287 8 H -0.008173 0.014314 -0.070008 0.453246 -0.054504 -0.008769 9 H 0.018833 0.003594 -0.018765 0.396415 -0.042737 -0.000703 10 H -0.015093 -0.006600 0.401317 -0.056289 0.019963 -0.000141 11 H 0.000964 -0.034354 0.383759 -0.017768 0.013457 -0.000183 12 F 0.049300 0.290638 0.017278 -0.008250 -0.025403 -0.000069 13 C -0.030570 0.268496 -0.078372 0.071509 -0.016954 -0.000990 14 C 0.043324 -0.113478 -0.003536 0.004143 -0.016861 -0.000147 15 H -0.001442 -0.002800 -0.000614 -0.000465 -0.000465 0.000001 16 H 0.000495 0.007118 0.000731 0.000308 -0.000077 -0.000000 17 H -0.005002 0.000090 -0.002004 -0.000494 0.001957 0.000007 18 H -0.000502 -0.031161 -0.010884 0.000987 0.001496 0.000008 19 H -0.000938 0.001611 0.007452 -0.006427 -0.001705 0.000031 20 H 0.396446 -0.029361 -0.001431 0.014278 -0.015822 -0.001332 21 H 0.373434 -0.010238 -0.014213 0.013320 -0.035313 -0.012394 7 8 9 10 11 12 1 C -0.081733 -0.008173 0.018833 -0.015093 0.000964 0.049300 2 Si 0.018644 0.014314 0.003594 -0.006600 -0.034354 0.290638 3 C -0.009704 -0.070008 -0.018765 0.401317 0.383759 0.017278 4 C -0.049746 0.453246 0.396415 -0.056289 -0.017768 -0.008250 5 C 0.463957 -0.054504 -0.042737 0.019963 0.013457 -0.025403 6 H -0.040287 -0.008769 -0.000703 -0.000141 -0.000183 -0.000069 7 H 0.588002 0.007967 -0.007830 0.000812 -0.000247 -0.000647 8 H 0.007967 0.604581 -0.040308 0.007611 -0.010823 -0.000153 9 H -0.007830 -0.040308 0.604935 -0.011507 -0.000659 -0.000046 10 H 0.000812 0.007611 -0.011507 0.563140 -0.030587 -0.001538 11 H -0.000247 -0.010823 -0.000659 -0.030587 0.575102 0.000666 12 F -0.000647 -0.000153 -0.000046 -0.001538 0.000666 9.253198 13 C 0.000816 -0.001153 -0.001457 -0.001288 0.001688 -0.023524 14 C -0.000690 -0.000123 0.000349 -0.001725 0.002786 -0.020275 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000236 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000504 18 H 0.000003 0.000057 -0.000001 0.000030 0.001393 -0.003697 19 H 0.000001 0.000174 0.000022 0.000037 0.000426 0.002366 20 H -0.008438 -0.000139 -0.000180 0.000021 0.000008 -0.002599 21 H 0.007515 0.001015 -0.000138 -0.000137 -0.000178 0.000631 13 14 15 16 17 18 1 C -0.030570 0.043324 -0.001442 0.000495 -0.005002 -0.000502 2 Si 0.268496 -0.113478 -0.002800 0.007118 0.000090 -0.031161 3 C -0.078372 -0.003536 -0.000614 0.000731 -0.002004 -0.010884 4 C 0.071509 0.004143 -0.000465 0.000308 -0.000494 0.000987 5 C -0.016954 -0.016861 -0.000465 -0.000077 0.001957 0.001496 6 H -0.000990 -0.000147 0.000001 -0.000000 0.000007 0.000008 7 H 0.000816 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001153 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001288 -0.001725 0.000006 0.000004 0.000001 0.000030 11 H 0.001688 0.002786 0.000005 -0.000015 0.000015 0.001393 12 F -0.023524 -0.020275 0.003298 -0.000236 -0.000504 -0.003697 13 C 5.538817 0.072441 -0.069371 -0.028839 -0.045716 0.413286 14 C 0.072441 5.340300 0.444858 0.396323 0.415545 -0.027271 15 H -0.069371 0.444858 0.548058 -0.031184 -0.031691 -0.005062 16 H -0.028839 0.396323 -0.031184 0.586938 -0.032781 -0.007464 17 H -0.045716 0.415545 -0.031691 -0.032781 0.577144 0.007495 18 H 0.413286 -0.027271 -0.005062 -0.007464 0.007495 0.571991 19 H 0.377688 -0.040060 0.007436 -0.007848 -0.005856 -0.034510 20 H -0.004130 0.001972 0.000072 0.000009 -0.000200 -0.000100 21 H 0.009643 -0.002942 0.000087 -0.000100 0.000590 -0.000047 19 20 21 1 C -0.000938 0.396446 0.373434 2 Si 0.001611 -0.029361 -0.010238 3 C 0.007452 -0.001431 -0.014213 4 C -0.006427 0.014278 0.013320 5 C -0.001705 -0.015822 -0.035313 6 H 0.000031 -0.001332 -0.012394 7 H 0.000001 -0.008438 0.007515 8 H 0.000174 -0.000139 0.001015 9 H 0.000022 -0.000180 -0.000138 10 H 0.000037 0.000021 -0.000137 11 H 0.000426 0.000008 -0.000178 12 F 0.002366 -0.002599 0.000631 13 C 0.377688 -0.004130 0.009643 14 C -0.040060 0.001972 -0.002942 15 H 0.007436 0.000072 0.000087 16 H -0.007848 0.000009 -0.000100 17 H -0.005856 -0.000200 0.000590 18 H -0.034510 -0.000100 -0.000047 19 H 0.579408 0.000097 -0.000051 20 H 0.000097 0.560888 -0.031463 21 H -0.000051 -0.031463 0.578038 Mulliken charges: 1 1 C -0.718626 2 Si 1.661540 3 C -0.680048 4 C -0.184580 5 C -0.130713 6 H 0.100128 7 H 0.111596 8 H 0.105179 9 H 0.100180 10 H 0.131962 11 H 0.114547 12 F -0.530431 13 C -0.452020 14 C -0.494932 15 H 0.139266 16 H 0.116620 17 H 0.121386 18 H 0.123954 19 H 0.120646 20 H 0.121406 21 H 0.122940 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474280 2 Si 1.661540 3 C -0.433540 4 C 0.020780 5 C 0.081011 12 F -0.530431 13 C -0.207421 14 C -0.117659 APT charges: 1 1 C -0.294318 2 Si 1.581015 3 C -0.291110 4 C 0.115125 5 C 0.120566 6 H -0.059632 7 H -0.039909 8 H -0.044806 9 H -0.054429 10 H -0.020152 11 H -0.003187 12 F -0.695655 13 C -0.277248 14 C 0.091277 15 H -0.007746 16 H -0.046840 17 H -0.015247 18 H -0.025588 19 H -0.013397 20 H -0.008396 21 H -0.010324 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313038 2 Si 1.581015 3 C -0.314449 4 C 0.015891 5 C 0.021026 12 F -0.695655 13 C -0.316233 14 C 0.021444 Electronic spatial extent (au): = 1312.7477 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3902 Y= 0.5013 Z= -1.7642 Tot= 1.8751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2807 YY= -57.9043 ZZ= -60.6668 XY= 0.3423 XZ= -1.9342 YZ= 1.3090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3365 YY= 0.7130 ZZ= -2.0495 XY= 0.3423 XZ= -1.9342 YZ= 1.3090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0702 YYY= -6.5773 ZZZ= 5.0244 XYY= 2.0937 XXY= -3.2962 XXZ= 4.4471 XZZ= -1.2550 YZZ= 2.1270 YYZ= 3.0949 XYZ= 2.3695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5426 YYYY= -363.3417 ZZZZ= -288.9810 XXXY= -7.4785 XXXZ= 4.0119 YYYX= -6.3260 YYYZ= -8.8878 ZZZX= 2.2865 ZZZY= -3.1918 XXYY= -256.2051 XXZZ= -242.1620 YYZZ= -107.1757 XXYZ= -5.0818 YYXZ= 1.7007 ZZXY= 1.3861 N-N= 4.849389674154D+02 E-N=-2.446227324216D+03 KE= 6.240393762473D+02 Exact polarizability: 108.093 0.780 88.520 -0.633 2.787 80.886 Approx polarizability: 132.865 -0.456 124.795 -0.208 0.420 122.075 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312777 -0.000485003 -0.000032940 2 14 0.000018545 0.000018209 0.000083767 3 6 0.000083832 -0.000822692 0.000022419 4 6 -0.000108438 -0.000080555 0.000000657 5 6 0.000104219 -0.000070695 -0.000000807 6 1 -0.000005168 -0.000011425 0.000018337 7 1 -0.000031825 0.000010403 -0.000004791 8 1 -0.000003709 -0.000010804 0.000000789 9 1 -0.000020157 0.000009882 -0.000021229 10 1 -0.000137420 0.000477525 0.000330619 11 1 0.000111220 0.000452899 -0.000362846 12 9 0.000007707 -0.000010118 -0.000002160 13 6 0.000170025 0.000643154 0.000726614 14 6 -0.000143308 0.000004043 0.000079279 15 1 0.000021373 0.000048271 0.000009075 16 1 -0.000025978 -0.000016332 -0.000004518 17 1 0.000040278 0.000017891 0.000036723 18 1 -0.000210883 -0.000024772 -0.000710824 19 1 0.000140945 -0.000702414 -0.000172607 20 1 0.000159849 0.000268904 -0.000251308 21 1 0.000141673 0.000283628 0.000255748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822692 RMS 0.000257995 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 40 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9391255202 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000004 -0.000045 -0.000122 Rot= 1.000000 0.000004 0.000015 -0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034842275 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50289180D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.16D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.85D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64788 -10.17191 -10.17107 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15277 -10.15264 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63590 -1.16479 -0.80774 -0.76043 Alpha occ. eigenvalues -- -0.71204 -0.65211 -0.62027 -0.57009 -0.51462 Alpha occ. eigenvalues -- -0.47196 -0.46760 -0.44922 -0.44092 -0.43042 Alpha occ. eigenvalues -- -0.41339 -0.40907 -0.39078 -0.37098 -0.36567 Alpha occ. eigenvalues -- -0.35562 -0.35479 -0.34013 -0.33060 -0.28827 Alpha occ. eigenvalues -- -0.28374 Alpha virt. eigenvalues -- -0.00748 0.00510 0.01397 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03654 0.04074 0.05091 0.05547 0.05898 Alpha virt. eigenvalues -- 0.06267 0.07217 0.08214 0.08562 0.08832 Alpha virt. eigenvalues -- 0.09911 0.10346 0.10760 0.11364 0.11570 Alpha virt. eigenvalues -- 0.11922 0.12478 0.12820 0.13471 0.14435 Alpha virt. eigenvalues -- 0.14672 0.15242 0.15689 0.16234 0.16390 Alpha virt. eigenvalues -- 0.17199 0.18159 0.20075 0.20547 0.20814 Alpha virt. eigenvalues -- 0.21161 0.22865 0.22940 0.24327 0.24930 Alpha virt. eigenvalues -- 0.25708 0.26298 0.26759 0.28078 0.29546 Alpha virt. eigenvalues -- 0.30325 0.30511 0.30899 0.32911 0.33435 Alpha virt. eigenvalues -- 0.33972 0.35534 0.36180 0.36939 0.37668 Alpha virt. eigenvalues -- 0.39786 0.41172 0.42075 0.42237 0.43489 Alpha virt. eigenvalues -- 0.44427 0.46195 0.46710 0.47240 0.48894 Alpha virt. eigenvalues -- 0.51203 0.51347 0.52158 0.54723 0.55198 Alpha virt. eigenvalues -- 0.55721 0.57289 0.58143 0.60240 0.60983 Alpha virt. eigenvalues -- 0.62151 0.62997 0.63672 0.63843 0.65086 Alpha virt. eigenvalues -- 0.66342 0.67071 0.67330 0.70559 0.70849 Alpha virt. eigenvalues -- 0.71890 0.72299 0.73412 0.74248 0.75110 Alpha virt. eigenvalues -- 0.75442 0.76406 0.77449 0.80260 0.80928 Alpha virt. eigenvalues -- 0.83219 0.85851 0.86583 0.88211 0.89292 Alpha virt. eigenvalues -- 0.92199 0.94074 0.95561 0.97456 0.98437 Alpha virt. eigenvalues -- 1.04004 1.05319 1.06650 1.08609 1.09051 Alpha virt. eigenvalues -- 1.13084 1.14726 1.15549 1.18222 1.18976 Alpha virt. eigenvalues -- 1.23317 1.23890 1.25426 1.27062 1.28449 Alpha virt. eigenvalues -- 1.29371 1.31075 1.32945 1.35472 1.36874 Alpha virt. eigenvalues -- 1.38162 1.38541 1.39950 1.43579 1.44061 Alpha virt. eigenvalues -- 1.46130 1.47731 1.48693 1.51051 1.52482 Alpha virt. eigenvalues -- 1.57104 1.65119 1.68320 1.69448 1.72966 Alpha virt. eigenvalues -- 1.73788 1.78013 1.80007 1.80541 1.82479 Alpha virt. eigenvalues -- 1.84294 1.86680 1.87281 1.88331 1.89913 Alpha virt. eigenvalues -- 1.91682 1.93591 1.98021 1.99883 2.02097 Alpha virt. eigenvalues -- 2.02868 2.07615 2.09178 2.12015 2.14057 Alpha virt. eigenvalues -- 2.16143 2.18123 2.19658 2.21468 2.22879 Alpha virt. eigenvalues -- 2.23710 2.25752 2.27114 2.28580 2.30806 Alpha virt. eigenvalues -- 2.32588 2.33653 2.34988 2.37584 2.38610 Alpha virt. eigenvalues -- 2.39622 2.42635 2.43704 2.46549 2.47286 Alpha virt. eigenvalues -- 2.51853 2.56392 2.57227 2.60944 2.64468 Alpha virt. eigenvalues -- 2.70408 2.73761 2.75613 2.76756 2.78153 Alpha virt. eigenvalues -- 2.79927 2.80985 2.81510 2.83488 2.84832 Alpha virt. eigenvalues -- 2.87082 2.90153 2.91220 2.98216 3.03591 Alpha virt. eigenvalues -- 3.12036 3.20642 3.21824 3.23698 3.26759 Alpha virt. eigenvalues -- 3.27694 3.28666 3.29457 3.32879 3.35979 Alpha virt. eigenvalues -- 3.40595 3.41893 3.43994 3.44789 3.47371 Alpha virt. eigenvalues -- 3.49586 3.51095 3.52587 3.54741 3.55513 Alpha virt. eigenvalues -- 3.55904 3.58733 3.60648 3.60847 3.63603 Alpha virt. eigenvalues -- 3.65334 3.65851 3.69974 3.72906 3.73947 Alpha virt. eigenvalues -- 3.80081 3.81710 3.85880 3.90916 3.93768 Alpha virt. eigenvalues -- 4.18894 4.19693 4.21160 4.23240 4.23790 Alpha virt. eigenvalues -- 4.27816 4.31025 4.39639 4.41595 4.42344 Alpha virt. eigenvalues -- 4.46375 5.97225 6.40390 6.43806 6.49431 Alpha virt. eigenvalues -- 9.10151 9.10296 9.23272 9.27070 9.46466 Alpha virt. eigenvalues -- 11.54711 11.66562 11.74046 23.85177 23.89531 Alpha virt. eigenvalues -- 23.96526 23.99485 24.01489 24.04321 66.89344 Alpha virt. eigenvalues -- 141.47458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760737 0.238557 0.014306 -0.054262 0.042345 -0.024602 2 Si 0.238557 11.529288 0.298057 -0.063858 -0.042357 0.001731 3 C 0.014306 0.298057 5.728979 0.093414 -0.067080 0.012058 4 C -0.054262 -0.063858 0.093414 5.298779 0.126190 -0.032753 5 C 0.042345 -0.042357 -0.067080 0.126190 5.383840 0.399417 6 H -0.024602 0.001731 0.012058 -0.032753 0.399417 0.608505 7 H -0.082012 0.018767 -0.009622 -0.049835 0.463685 -0.039725 8 H -0.008575 0.014074 -0.069863 0.453834 -0.054104 -0.008740 9 H 0.018811 0.003657 -0.018363 0.395926 -0.042289 -0.000698 10 H -0.015215 -0.006699 0.400859 -0.056135 0.020044 -0.000145 11 H 0.000932 -0.034129 0.383805 -0.018294 0.013576 -0.000186 12 F 0.049149 0.290374 0.017316 -0.008185 -0.025284 -0.000069 13 C -0.029941 0.268328 -0.077393 0.070873 -0.017139 -0.001009 14 C 0.042851 -0.112371 -0.003685 0.003913 -0.016670 -0.000151 15 H -0.001435 -0.002902 -0.000626 -0.000446 -0.000473 0.000001 16 H 0.000500 0.007055 0.000727 0.000308 -0.000078 -0.000000 17 H -0.005008 0.000128 -0.002000 -0.000489 0.001962 0.000007 18 H -0.000490 -0.031423 -0.010918 0.001045 0.001534 0.000008 19 H -0.000862 0.001111 0.007442 -0.006200 -0.001813 0.000031 20 H 0.396409 -0.029331 -0.001285 0.014230 -0.015655 -0.001334 21 H 0.374016 -0.010436 -0.014278 0.013451 -0.035532 -0.012356 7 8 9 10 11 12 1 C -0.082012 -0.008575 0.018811 -0.015215 0.000932 0.049149 2 Si 0.018767 0.014074 0.003657 -0.006699 -0.034129 0.290374 3 C -0.009622 -0.069863 -0.018363 0.400859 0.383805 0.017316 4 C -0.049835 0.453834 0.395926 -0.056135 -0.018294 -0.008185 5 C 0.463685 -0.054104 -0.042289 0.020044 0.013576 -0.025284 6 H -0.039725 -0.008740 -0.000698 -0.000145 -0.000186 -0.000069 7 H 0.587814 0.007965 -0.007871 0.000809 -0.000251 -0.000665 8 H 0.007965 0.604798 -0.041048 0.007613 -0.010776 -0.000154 9 H -0.007871 -0.041048 0.605213 -0.011545 -0.000650 -0.000045 10 H 0.000809 0.007613 -0.011545 0.562950 -0.030109 -0.001551 11 H -0.000251 -0.010776 -0.000650 -0.030109 0.575066 0.000667 12 F -0.000665 -0.000154 -0.000045 -0.001551 0.000667 9.253109 13 C 0.000849 -0.001033 -0.001438 -0.001225 0.001444 -0.023438 14 C -0.000694 -0.000122 0.000346 -0.001716 0.002816 -0.020148 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003293 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000009 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000056 -0.000001 0.000028 0.001408 -0.003721 19 H 0.000000 0.000163 0.000022 0.000037 0.000434 0.002364 20 H -0.008479 -0.000135 -0.000177 0.000020 0.000007 -0.002599 21 H 0.007513 0.001015 -0.000136 -0.000136 -0.000176 0.000629 13 14 15 16 17 18 1 C -0.029941 0.042851 -0.001435 0.000500 -0.005008 -0.000490 2 Si 0.268328 -0.112371 -0.002902 0.007055 0.000128 -0.031423 3 C -0.077393 -0.003685 -0.000626 0.000727 -0.002000 -0.010918 4 C 0.070873 0.003913 -0.000446 0.000308 -0.000489 0.001045 5 C -0.017139 -0.016670 -0.000473 -0.000078 0.001962 0.001534 6 H -0.001009 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000849 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001033 -0.000122 0.000003 -0.000001 0.000009 0.000056 9 H -0.001438 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001225 -0.001716 0.000006 0.000004 0.000001 0.000028 11 H 0.001444 0.002816 0.000005 -0.000015 0.000015 0.001408 12 F -0.023438 -0.020148 0.003293 -0.000235 -0.000508 -0.003721 13 C 5.537263 0.073034 -0.069325 -0.028794 -0.045803 0.413387 14 C 0.073034 5.338867 0.445023 0.396311 0.415638 -0.026788 15 H -0.069325 0.445023 0.547982 -0.031161 -0.031786 -0.005096 16 H -0.028794 0.396311 -0.031161 0.586883 -0.032725 -0.007436 17 H -0.045803 0.415638 -0.031786 -0.032725 0.577130 0.007488 18 H 0.413387 -0.026788 -0.005096 -0.007436 0.007488 0.572278 19 H 0.378015 -0.039529 0.007421 -0.007826 -0.005888 -0.035232 20 H -0.004168 0.001965 0.000073 0.000009 -0.000204 -0.000101 21 H 0.009801 -0.002891 0.000086 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000862 0.396409 0.374016 2 Si 0.001111 -0.029331 -0.010436 3 C 0.007442 -0.001285 -0.014278 4 C -0.006200 0.014230 0.013451 5 C -0.001813 -0.015655 -0.035532 6 H 0.000031 -0.001334 -0.012356 7 H 0.000000 -0.008479 0.007513 8 H 0.000163 -0.000135 0.001015 9 H 0.000022 -0.000177 -0.000136 10 H 0.000037 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000176 12 F 0.002364 -0.002599 0.000629 13 C 0.378015 -0.004168 0.009801 14 C -0.039529 0.001965 -0.002891 15 H 0.007421 0.000073 0.000086 16 H -0.007826 0.000009 -0.000100 17 H -0.005888 -0.000204 0.000593 18 H -0.035232 -0.000101 -0.000046 19 H 0.579557 0.000100 -0.000066 20 H 0.000100 0.561132 -0.031859 21 H -0.000066 -0.031859 0.578058 Mulliken charges: 1 1 C -0.716209 2 Si 1.662378 3 C -0.681850 4 C -0.181506 5 C -0.134119 6 H 0.100012 7 H 0.111739 8 H 0.105019 9 H 0.100284 10 H 0.132105 11 H 0.114412 12 F -0.530302 13 C -0.452288 14 C -0.496001 15 H 0.139354 16 H 0.116576 17 H 0.121433 18 H 0.124016 19 H 0.120717 20 H 0.121382 21 H 0.122848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.471978 2 Si 1.662378 3 C -0.435333 4 C 0.023796 5 C 0.077632 12 F -0.530302 13 C -0.207556 14 C -0.118638 APT charges: 1 1 C -0.294142 2 Si 1.581201 3 C -0.291211 4 C 0.115834 5 C 0.120028 6 H -0.059010 7 H -0.039354 8 H -0.045468 9 H -0.055190 10 H -0.019740 11 H -0.002813 12 F -0.695680 13 C -0.276792 14 C 0.091147 15 H -0.007658 16 H -0.046724 17 H -0.015162 18 H -0.026099 19 H -0.013822 20 H -0.008786 21 H -0.010557 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313485 2 Si 1.581201 3 C -0.313764 4 C 0.015176 5 C 0.021663 12 F -0.695680 13 C -0.316714 14 C 0.021602 Electronic spatial extent (au): = 1312.7611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3874 Y= 0.5037 Z= -1.7703 Tot= 1.8809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2819 YY= -57.9094 ZZ= -60.6495 XY= 0.3425 XZ= -1.9208 YZ= 1.3209 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3317 YY= 0.7041 ZZ= -2.0359 XY= 0.3425 XZ= -1.9208 YZ= 1.3209 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1445 YYY= -6.4554 ZZZ= 5.0026 XYY= 2.1211 XXY= -3.2608 XXZ= 4.3367 XZZ= -1.2738 YZZ= 2.0425 YYZ= 3.0771 XYZ= 2.4249 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6757 YYYY= -363.3247 ZZZZ= -288.9954 XXXY= -7.4353 XXXZ= 4.2934 YYYX= -6.4214 YYYZ= -8.9398 ZZZX= 2.2546 ZZZY= -3.1229 XXYY= -256.2731 XXZZ= -241.9526 YYZZ= -107.1632 XXYZ= -5.1078 YYXZ= 1.7118 ZZXY= 1.3854 N-N= 4.849391255202D+02 E-N=-2.446227437690D+03 KE= 6.240394549981D+02 Exact polarizability: 108.072 0.798 88.501 -0.591 2.801 80.913 Approx polarizability: 132.837 -0.422 124.764 -0.140 0.451 122.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108929 -0.000018810 -0.000003738 2 14 0.000024021 0.000052426 -0.000015954 3 6 -0.000096634 -0.000041392 -0.000041541 4 6 -0.000718069 -0.000118017 -0.000922780 5 6 0.000648690 -0.000392301 -0.000564528 6 1 -0.000330562 -0.000062790 0.000603369 7 1 -0.000478466 0.000514558 -0.000034489 8 1 0.000781088 0.000281511 0.000177211 9 1 0.000090734 -0.000193926 0.000807743 10 1 0.000005795 0.000012673 0.000009920 11 1 0.000011135 0.000016347 -0.000018016 12 9 -0.000000929 -0.000009308 0.000007064 13 6 -0.000016311 -0.000023194 -0.000006554 14 6 -0.000004970 -0.000003884 0.000033087 15 1 -0.000000855 -0.000020746 -0.000002840 16 1 -0.000000860 0.000024052 -0.000002418 17 1 0.000010356 0.000003308 -0.000030487 18 1 0.000009020 0.000002632 0.000010088 19 1 -0.000003225 0.000012691 0.000002908 20 1 -0.000014407 -0.000019239 0.000014507 21 1 -0.000024478 -0.000016591 -0.000022552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922780 RMS 0.000273194 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 41 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9379056146 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000004 0.000045 0.000122 Rot= 1.000000 -0.000004 -0.000015 0.000000 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034842275 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52942521D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.21D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.59D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 5.00D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64786 -10.17205 -10.17093 -10.16598 Alpha occ. eigenvalues -- -10.16082 -10.15284 -10.15256 -5.27931 -3.64009 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16476 -0.80774 -0.76044 Alpha occ. eigenvalues -- -0.71203 -0.65209 -0.62027 -0.57004 -0.51458 Alpha occ. eigenvalues -- -0.47219 -0.46741 -0.44926 -0.44088 -0.43062 Alpha occ. eigenvalues -- -0.41321 -0.40901 -0.39095 -0.37103 -0.36563 Alpha occ. eigenvalues -- -0.35565 -0.35467 -0.34003 -0.33075 -0.28828 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00750 0.00508 0.01397 0.01889 0.03325 Alpha virt. eigenvalues -- 0.03659 0.04070 0.05096 0.05549 0.05891 Alpha virt. eigenvalues -- 0.06264 0.07219 0.08215 0.08565 0.08834 Alpha virt. eigenvalues -- 0.09912 0.10346 0.10763 0.11360 0.11569 Alpha virt. eigenvalues -- 0.11924 0.12459 0.12825 0.13474 0.14440 Alpha virt. eigenvalues -- 0.14672 0.15237 0.15683 0.16229 0.16399 Alpha virt. eigenvalues -- 0.17196 0.18176 0.20085 0.20547 0.20797 Alpha virt. eigenvalues -- 0.21160 0.22844 0.22942 0.24375 0.24931 Alpha virt. eigenvalues -- 0.25708 0.26225 0.26760 0.28084 0.29500 Alpha virt. eigenvalues -- 0.30318 0.30516 0.30958 0.32887 0.33471 Alpha virt. eigenvalues -- 0.33965 0.35520 0.36203 0.36945 0.37648 Alpha virt. eigenvalues -- 0.39807 0.41182 0.42047 0.42233 0.43514 Alpha virt. eigenvalues -- 0.44423 0.46180 0.46709 0.47193 0.48912 Alpha virt. eigenvalues -- 0.51202 0.51344 0.52108 0.54718 0.55180 Alpha virt. eigenvalues -- 0.55730 0.57302 0.58159 0.60239 0.60999 Alpha virt. eigenvalues -- 0.62154 0.62997 0.63694 0.63878 0.65061 Alpha virt. eigenvalues -- 0.66345 0.67081 0.67312 0.70541 0.70845 Alpha virt. eigenvalues -- 0.71910 0.72294 0.73417 0.74237 0.75125 Alpha virt. eigenvalues -- 0.75444 0.76407 0.77441 0.80267 0.80937 Alpha virt. eigenvalues -- 0.83223 0.85834 0.86591 0.88246 0.89254 Alpha virt. eigenvalues -- 0.92285 0.94069 0.95509 0.97475 0.98411 Alpha virt. eigenvalues -- 1.04015 1.05360 1.06686 1.08519 1.09031 Alpha virt. eigenvalues -- 1.13161 1.14707 1.15510 1.18235 1.18922 Alpha virt. eigenvalues -- 1.23319 1.23893 1.25467 1.27061 1.28436 Alpha virt. eigenvalues -- 1.29365 1.31078 1.32949 1.35480 1.36878 Alpha virt. eigenvalues -- 1.38113 1.38611 1.39964 1.43530 1.44106 Alpha virt. eigenvalues -- 1.46136 1.47635 1.48663 1.51020 1.52536 Alpha virt. eigenvalues -- 1.57146 1.65103 1.68266 1.69519 1.72962 Alpha virt. eigenvalues -- 1.73777 1.77895 1.80042 1.80537 1.82368 Alpha virt. eigenvalues -- 1.84284 1.86704 1.87271 1.88415 1.89846 Alpha virt. eigenvalues -- 1.91682 1.93537 1.98028 1.99885 2.02038 Alpha virt. eigenvalues -- 2.02953 2.07591 2.09235 2.11990 2.14105 Alpha virt. eigenvalues -- 2.16153 2.18082 2.19707 2.21622 2.22827 Alpha virt. eigenvalues -- 2.23676 2.25748 2.27163 2.28580 2.30576 Alpha virt. eigenvalues -- 2.32571 2.33635 2.35021 2.37576 2.38657 Alpha virt. eigenvalues -- 2.39586 2.42752 2.43698 2.46460 2.47315 Alpha virt. eigenvalues -- 2.51774 2.56432 2.57176 2.60860 2.64469 Alpha virt. eigenvalues -- 2.70419 2.73827 2.75480 2.76795 2.78059 Alpha virt. eigenvalues -- 2.80092 2.80908 2.81577 2.83476 2.84832 Alpha virt. eigenvalues -- 2.87146 2.90090 2.91204 2.98236 3.03606 Alpha virt. eigenvalues -- 3.12024 3.20641 3.21788 3.23716 3.26801 Alpha virt. eigenvalues -- 3.27583 3.28678 3.29463 3.32948 3.35965 Alpha virt. eigenvalues -- 3.40589 3.41874 3.44045 3.44673 3.47452 Alpha virt. eigenvalues -- 3.49547 3.51061 3.52617 3.54698 3.55434 Alpha virt. eigenvalues -- 3.55929 3.58820 3.60710 3.60864 3.63607 Alpha virt. eigenvalues -- 3.65366 3.65873 3.69873 3.72984 3.73976 Alpha virt. eigenvalues -- 3.80091 3.81755 3.85855 3.90936 3.93724 Alpha virt. eigenvalues -- 4.18899 4.19731 4.21128 4.23235 4.23803 Alpha virt. eigenvalues -- 4.27775 4.31168 4.39684 4.41651 4.42128 Alpha virt. eigenvalues -- 4.46346 5.97230 6.40391 6.43807 6.49439 Alpha virt. eigenvalues -- 9.10152 9.10296 9.23269 9.27067 9.46467 Alpha virt. eigenvalues -- 11.54714 11.66558 11.74035 23.85186 23.89535 Alpha virt. eigenvalues -- 23.96525 23.99472 24.01456 24.04331 66.89345 Alpha virt. eigenvalues -- 141.47463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761536 0.238898 0.014041 -0.053184 0.042135 -0.023783 2 Si 0.238898 11.529302 0.297375 -0.062678 -0.043280 0.001744 3 C 0.014041 0.297375 5.730244 0.092170 -0.066899 0.012263 4 C -0.053184 -0.062678 0.092170 5.303436 0.124528 -0.032474 5 C 0.042135 -0.043280 -0.066899 0.124528 5.382476 0.398861 6 H -0.023783 0.001744 0.012263 -0.032474 0.398861 0.608796 7 H -0.081500 0.018484 -0.010014 -0.049242 0.464043 -0.040900 8 H -0.007907 0.014560 -0.070189 0.452931 -0.054983 -0.008799 9 H 0.018745 0.003677 -0.019388 0.396866 -0.042948 -0.000700 10 H -0.015277 -0.006478 0.400760 -0.056436 0.020378 -0.000149 11 H 0.000979 -0.034299 0.383589 -0.018205 0.013625 -0.000185 12 F 0.049341 0.290558 0.017296 -0.008192 -0.025460 -0.000070 13 C -0.030163 0.267646 -0.077413 0.071170 -0.017110 -0.000986 14 C 0.043212 -0.113120 -0.003777 0.004337 -0.016882 -0.000152 15 H -0.001457 -0.002801 -0.000616 -0.000469 -0.000462 0.000001 16 H 0.000499 0.007074 0.000730 0.000306 -0.000074 -0.000000 17 H -0.005035 0.000099 -0.002003 -0.000489 0.001963 0.000007 18 H -0.000504 -0.031436 -0.010925 0.001023 0.001522 0.000008 19 H -0.000934 0.001567 0.007551 -0.006466 -0.001724 0.000031 20 H 0.396511 -0.029263 -0.001282 0.014074 -0.015672 -0.001303 21 H 0.373983 -0.010558 -0.014311 0.013304 -0.035368 -0.012380 7 8 9 10 11 12 1 C -0.081500 -0.007907 0.018745 -0.015277 0.000979 0.049341 2 Si 0.018484 0.014560 0.003677 -0.006478 -0.034299 0.290558 3 C -0.010014 -0.070189 -0.019388 0.400760 0.383589 0.017296 4 C -0.049242 0.452931 0.396866 -0.056436 -0.018205 -0.008192 5 C 0.464043 -0.054983 -0.042948 0.020378 0.013625 -0.025460 6 H -0.040900 -0.008799 -0.000700 -0.000149 -0.000185 -0.000070 7 H 0.588243 0.007970 -0.007797 0.000820 -0.000241 -0.000638 8 H 0.007970 0.604489 -0.039626 0.007615 -0.010835 -0.000155 9 H -0.007797 -0.039626 0.604717 -0.011536 -0.000688 -0.000046 10 H 0.000820 0.007615 -0.011536 0.563139 -0.030069 -0.001543 11 H -0.000241 -0.010835 -0.000688 -0.030069 0.575173 0.000672 12 F -0.000638 -0.000155 -0.000046 -0.001543 0.000672 9.253295 13 C 0.000830 -0.001225 -0.001469 -0.001293 0.001491 -0.023565 14 C -0.000690 -0.000121 0.000350 -0.001713 0.002830 -0.020226 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003302 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000058 -0.000001 0.000030 0.001409 -0.003725 19 H 0.000001 0.000179 0.000022 0.000038 0.000432 0.002368 20 H -0.008422 -0.000144 -0.000179 0.000020 0.000007 -0.002602 21 H 0.007512 0.001010 -0.000132 -0.000136 -0.000177 0.000631 13 14 15 16 17 18 1 C -0.030163 0.043212 -0.001457 0.000499 -0.005035 -0.000504 2 Si 0.267646 -0.113120 -0.002801 0.007074 0.000099 -0.031436 3 C -0.077413 -0.003777 -0.000616 0.000730 -0.002003 -0.010925 4 C 0.071170 0.004337 -0.000469 0.000306 -0.000489 0.001023 5 C -0.017110 -0.016882 -0.000462 -0.000074 0.001963 0.001522 6 H -0.000986 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000830 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001225 -0.000121 0.000003 -0.000001 0.000010 0.000058 9 H -0.001469 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001293 -0.001713 0.000006 0.000004 0.000001 0.000030 11 H 0.001491 0.002830 0.000005 -0.000015 0.000015 0.001409 12 F -0.023565 -0.020226 0.003302 -0.000234 -0.000508 -0.003725 13 C 5.538543 0.072540 -0.069328 -0.028750 -0.045777 0.413426 14 C 0.072540 5.339982 0.444899 0.396245 0.415640 -0.026747 15 H -0.069328 0.444899 0.547963 -0.031149 -0.031736 -0.005093 16 H -0.028750 0.396245 -0.031149 0.586921 -0.032778 -0.007440 17 H -0.045777 0.415640 -0.031736 -0.032778 0.577151 0.007488 18 H 0.413426 -0.026747 -0.005093 -0.007440 0.007488 0.572219 19 H 0.377786 -0.039737 0.007426 -0.007823 -0.005880 -0.035195 20 H -0.004179 0.001978 0.000072 0.000009 -0.000202 -0.000100 21 H 0.009842 -0.002938 0.000087 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000934 0.396511 0.373983 2 Si 0.001567 -0.029263 -0.010558 3 C 0.007551 -0.001282 -0.014311 4 C -0.006466 0.014074 0.013304 5 C -0.001724 -0.015672 -0.035368 6 H 0.000031 -0.001303 -0.012380 7 H 0.000001 -0.008422 0.007512 8 H 0.000179 -0.000144 0.001010 9 H 0.000022 -0.000179 -0.000132 10 H 0.000038 0.000020 -0.000136 11 H 0.000432 0.000007 -0.000177 12 F 0.002368 -0.002602 0.000631 13 C 0.377786 -0.004179 0.009842 14 C -0.039737 0.001978 -0.002938 15 H 0.007426 0.000072 0.000087 16 H -0.007823 0.000009 -0.000100 17 H -0.005880 -0.000202 0.000594 18 H -0.035195 -0.000100 -0.000046 19 H 0.579696 0.000100 -0.000067 20 H 0.000100 0.560979 -0.031771 21 H -0.000067 -0.031771 0.577908 Mulliken charges: 1 1 C -0.720136 2 Si 1.662930 3 C -0.679201 4 C -0.186308 5 C -0.128666 6 H 0.100172 7 H 0.111530 8 H 0.105161 9 H 0.100135 10 H 0.131820 11 H 0.114488 12 F -0.530498 13 C -0.452015 14 C -0.495908 15 H 0.139344 16 H 0.116578 17 H 0.121433 18 H 0.124026 19 H 0.120631 20 H 0.121370 21 H 0.123115 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.475651 2 Si 1.662930 3 C -0.432893 4 C 0.018988 5 C 0.083036 12 F -0.530498 13 C -0.207359 14 C -0.118553 APT charges: 1 1 C -0.294205 2 Si 1.581115 3 C -0.291163 4 C 0.114679 5 C 0.120888 6 H -0.060207 7 H -0.040494 8 H -0.044230 9 H -0.053765 10 H -0.019813 11 H -0.003016 12 F -0.695619 13 C -0.276835 14 C 0.091129 15 H -0.007616 16 H -0.046780 17 H -0.015178 18 H -0.026035 19 H -0.013851 20 H -0.008538 21 H -0.010468 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313210 2 Si 1.581115 3 C -0.313992 4 C 0.016684 5 C 0.020188 12 F -0.695619 13 C -0.316721 14 C 0.021555 Electronic spatial extent (au): = 1312.7457 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3880 Y= 0.5049 Z= -1.7634 Tot= 1.8749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2665 YY= -57.9159 ZZ= -60.6636 XY= 0.3474 XZ= -1.9707 YZ= 1.3281 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3488 YY= 0.6994 ZZ= -2.0483 XY= 0.3474 XZ= -1.9707 YZ= 1.3281 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0353 YYY= -6.4797 ZZZ= 4.9834 XYY= 2.1201 XXY= -3.2802 XXZ= 4.5478 XZZ= -1.1949 YZZ= 2.0728 YYZ= 3.1140 XYZ= 2.3856 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1877 YYYY= -363.4547 ZZZZ= -288.9615 XXXY= -7.3606 XXXZ= 3.6378 YYYX= -6.3270 YYYZ= -8.8939 ZZZX= 2.2840 ZZZY= -3.1654 XXYY= -256.2101 XXZZ= -242.2423 YYZZ= -107.1484 XXYZ= -5.0060 YYXZ= 1.6285 ZZXY= 1.3313 N-N= 4.849379056146D+02 E-N=-2.446225060993D+03 KE= 6.240393111408D+02 Exact polarizability: 108.080 0.760 88.520 -0.675 2.811 80.888 Approx polarizability: 132.861 -0.470 124.791 -0.279 0.470 122.082 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109221 0.000018023 0.000004213 2 14 -0.000022902 -0.000053001 0.000015657 3 6 0.000096980 0.000041035 0.000039663 4 6 0.000710985 0.000117169 0.000913825 5 6 -0.000656243 0.000394883 0.000569313 6 1 0.000333755 0.000057925 -0.000603007 7 1 0.000480640 -0.000515837 0.000030114 8 1 -0.000779550 -0.000282657 -0.000171702 9 1 -0.000084259 0.000194956 -0.000806652 10 1 -0.000005098 -0.000014234 -0.000010908 11 1 -0.000010164 -0.000016113 0.000016572 12 9 0.000000790 0.000008441 -0.000007456 13 6 0.000015668 0.000023918 0.000007048 14 6 0.000004923 0.000005519 -0.000031818 15 1 0.000000547 0.000021408 0.000003559 16 1 0.000001252 -0.000022089 0.000002983 17 1 -0.000010824 -0.000002539 0.000031798 18 1 -0.000008426 -0.000001134 -0.000010571 19 1 0.000003677 -0.000011182 -0.000003078 20 1 0.000013497 0.000018581 -0.000012923 21 1 0.000023971 0.000016927 0.000023370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913825 RMS 0.000272855 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 41 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9375585337 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000031 -0.000002 -0.000099 Rot= 1.000000 0.000005 -0.000015 0.000003 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034842133 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52004023D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.84D-07 4.55D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 4.89D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10931 -24.64787 -10.17197 -10.17098 -10.16599 Alpha occ. eigenvalues -- -10.16080 -10.15279 -10.15261 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63663 -3.63591 -1.16477 -0.80774 -0.76044 Alpha occ. eigenvalues -- -0.71203 -0.65212 -0.62027 -0.57011 -0.51458 Alpha occ. eigenvalues -- -0.47211 -0.46741 -0.44960 -0.44063 -0.43046 Alpha occ. eigenvalues -- -0.41332 -0.40892 -0.39095 -0.37080 -0.36527 Alpha occ. eigenvalues -- -0.35603 -0.35484 -0.34012 -0.33061 -0.28831 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01891 0.03325 Alpha virt. eigenvalues -- 0.03656 0.04074 0.05093 0.05544 0.05889 Alpha virt. eigenvalues -- 0.06269 0.07224 0.08215 0.08562 0.08831 Alpha virt. eigenvalues -- 0.09917 0.10348 0.10760 0.11363 0.11567 Alpha virt. eigenvalues -- 0.11924 0.12466 0.12825 0.13475 0.14440 Alpha virt. eigenvalues -- 0.14673 0.15239 0.15687 0.16230 0.16398 Alpha virt. eigenvalues -- 0.17212 0.18159 0.20087 0.20546 0.20806 Alpha virt. eigenvalues -- 0.21157 0.22852 0.22945 0.24357 0.24936 Alpha virt. eigenvalues -- 0.25711 0.26266 0.26756 0.28082 0.29527 Alpha virt. eigenvalues -- 0.30320 0.30529 0.30925 0.32886 0.33451 Alpha virt. eigenvalues -- 0.33968 0.35529 0.36172 0.36944 0.37653 Alpha virt. eigenvalues -- 0.39796 0.41176 0.42052 0.42243 0.43510 Alpha virt. eigenvalues -- 0.44431 0.46213 0.46701 0.47222 0.48879 Alpha virt. eigenvalues -- 0.51215 0.51321 0.52146 0.54722 0.55183 Alpha virt. eigenvalues -- 0.55723 0.57324 0.58157 0.60242 0.60986 Alpha virt. eigenvalues -- 0.62172 0.62963 0.63679 0.63862 0.65081 Alpha virt. eigenvalues -- 0.66342 0.67100 0.67308 0.70543 0.70855 Alpha virt. eigenvalues -- 0.71893 0.72299 0.73401 0.74244 0.75065 Alpha virt. eigenvalues -- 0.75454 0.76418 0.77433 0.80273 0.80938 Alpha virt. eigenvalues -- 0.83231 0.85821 0.86589 0.88223 0.89258 Alpha virt. eigenvalues -- 0.92244 0.94120 0.95539 0.97490 0.98406 Alpha virt. eigenvalues -- 1.03997 1.05338 1.06665 1.08562 1.09026 Alpha virt. eigenvalues -- 1.13121 1.14725 1.15516 1.18243 1.18976 Alpha virt. eigenvalues -- 1.23292 1.23907 1.25455 1.27072 1.28428 Alpha virt. eigenvalues -- 1.29372 1.31056 1.32945 1.35475 1.36884 Alpha virt. eigenvalues -- 1.38144 1.38583 1.39950 1.43529 1.44073 Alpha virt. eigenvalues -- 1.46108 1.47723 1.48712 1.51058 1.52496 Alpha virt. eigenvalues -- 1.57142 1.65144 1.68302 1.69500 1.72960 Alpha virt. eigenvalues -- 1.73787 1.78029 1.80128 1.80540 1.82464 Alpha virt. eigenvalues -- 1.84290 1.86749 1.87298 1.88362 1.89860 Alpha virt. eigenvalues -- 1.91696 1.93479 1.98031 1.99828 2.02070 Alpha virt. eigenvalues -- 2.02929 2.07584 2.09172 2.11987 2.14095 Alpha virt. eigenvalues -- 2.16142 2.18094 2.19662 2.21537 2.22899 Alpha virt. eigenvalues -- 2.23699 2.25767 2.27173 2.28577 2.30697 Alpha virt. eigenvalues -- 2.32499 2.33634 2.35048 2.37471 2.38619 Alpha virt. eigenvalues -- 2.39597 2.42765 2.43682 2.46448 2.47530 Alpha virt. eigenvalues -- 2.51862 2.56447 2.57173 2.60865 2.64355 Alpha virt. eigenvalues -- 2.70611 2.73786 2.75548 2.76780 2.78086 Alpha virt. eigenvalues -- 2.79953 2.80946 2.81496 2.83479 2.84838 Alpha virt. eigenvalues -- 2.87096 2.90106 2.91225 2.98226 3.03585 Alpha virt. eigenvalues -- 3.11931 3.20597 3.21829 3.23867 3.26832 Alpha virt. eigenvalues -- 3.27682 3.28655 3.29539 3.32934 3.35995 Alpha virt. eigenvalues -- 3.40624 3.41882 3.43997 3.44722 3.47367 Alpha virt. eigenvalues -- 3.49558 3.51044 3.52605 3.54723 3.55452 Alpha virt. eigenvalues -- 3.55927 3.58783 3.60673 3.60847 3.63592 Alpha virt. eigenvalues -- 3.65326 3.65860 3.69933 3.72931 3.73945 Alpha virt. eigenvalues -- 3.80090 3.81731 3.85871 3.90933 3.93748 Alpha virt. eigenvalues -- 4.18899 4.19717 4.21142 4.23028 4.23972 Alpha virt. eigenvalues -- 4.27787 4.31027 4.39685 4.41647 4.42276 Alpha virt. eigenvalues -- 4.46379 5.97232 6.40389 6.43807 6.49434 Alpha virt. eigenvalues -- 9.10152 9.10297 9.23269 9.27069 9.46466 Alpha virt. eigenvalues -- 11.54711 11.66566 11.74048 23.85179 23.89525 Alpha virt. eigenvalues -- 23.96529 23.99486 24.01488 24.04342 66.89344 Alpha virt. eigenvalues -- 141.47467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761034 0.238636 0.014219 -0.053571 0.041840 -0.024118 2 Si 0.238636 11.529049 0.297339 -0.063205 -0.042583 0.001728 3 C 0.014219 0.297339 5.729189 0.092859 -0.066781 0.012120 4 C -0.053571 -0.063205 0.092859 5.301180 0.124954 -0.032472 5 C 0.041840 -0.042583 -0.066781 0.124954 5.383502 0.399035 6 H -0.024118 0.001728 0.012120 -0.032472 0.399035 0.608700 7 H -0.081668 0.018547 -0.009842 -0.049451 0.463878 -0.040430 8 H -0.008297 0.014256 -0.069962 0.453432 -0.054438 -0.008771 9 H 0.018769 0.003647 -0.018817 0.396303 -0.042481 -0.000694 10 H -0.015287 -0.006597 0.401012 -0.056411 0.020283 -0.000147 11 H 0.000969 -0.034169 0.383590 -0.018186 0.013563 -0.000185 12 F 0.049172 0.290638 0.017299 -0.008207 -0.025382 -0.000070 13 C -0.029716 0.267772 -0.077209 0.071125 -0.017298 -0.000992 14 C 0.043116 -0.113642 -0.003765 0.004171 -0.016925 -0.000149 15 H -0.001489 -0.002851 -0.000643 -0.000470 -0.000430 0.000001 16 H 0.000496 0.007071 0.000742 0.000312 -0.000084 -0.000000 17 H -0.005131 0.000186 -0.002009 -0.000507 0.001964 0.000007 18 H -0.000527 -0.031421 -0.010911 0.001018 0.001533 0.000008 19 H -0.000987 0.001501 0.007507 -0.006391 -0.001680 0.000031 20 H 0.396549 -0.029292 -0.001304 0.014152 -0.015715 -0.001315 21 H 0.374033 -0.010516 -0.014300 0.013402 -0.035494 -0.012369 7 8 9 10 11 12 1 C -0.081668 -0.008297 0.018769 -0.015287 0.000969 0.049172 2 Si 0.018547 0.014256 0.003647 -0.006597 -0.034169 0.290638 3 C -0.009842 -0.069962 -0.018817 0.401012 0.383590 0.017299 4 C -0.049451 0.453432 0.396303 -0.056411 -0.018186 -0.008207 5 C 0.463878 -0.054438 -0.042481 0.020283 0.013563 -0.025382 6 H -0.040430 -0.008771 -0.000694 -0.000147 -0.000185 -0.000070 7 H 0.588046 0.007965 -0.007838 0.000811 -0.000244 -0.000646 8 H 0.007965 0.604645 -0.040464 0.007614 -0.010799 -0.000153 9 H -0.007838 -0.040464 0.605010 -0.011536 -0.000665 -0.000045 10 H 0.000811 0.007614 -0.011536 0.563008 -0.030123 -0.001537 11 H -0.000244 -0.010799 -0.000665 -0.030123 0.575149 0.000669 12 F -0.000646 -0.000153 -0.000045 -0.001537 0.000669 9.253194 13 C 0.000831 -0.001130 -0.001449 -0.001296 0.001489 -0.023426 14 C -0.000690 -0.000125 0.000350 -0.001735 0.002835 -0.020265 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003304 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000491 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003719 19 H 0.000000 0.000172 0.000022 0.000038 0.000434 0.002366 20 H -0.008443 -0.000138 -0.000178 0.000020 0.000007 -0.002590 21 H 0.007513 0.001012 -0.000134 -0.000136 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.029716 0.043116 -0.001489 0.000496 -0.005131 -0.000527 2 Si 0.267772 -0.113642 -0.002851 0.007071 0.000186 -0.031421 3 C -0.077209 -0.003765 -0.000643 0.000742 -0.002009 -0.010911 4 C 0.071125 0.004171 -0.000470 0.000312 -0.000507 0.001018 5 C -0.017298 -0.016925 -0.000430 -0.000084 0.001964 0.001533 6 H -0.000992 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000831 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001130 -0.000125 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001296 -0.001735 0.000006 0.000004 0.000001 0.000029 11 H 0.001489 0.002835 0.000005 -0.000015 0.000015 0.001408 12 F -0.023426 -0.020265 0.003304 -0.000235 -0.000491 -0.003719 13 C 5.538138 0.073015 -0.069405 -0.028413 -0.045910 0.413396 14 C 0.073015 5.341406 0.444688 0.396156 0.415596 -0.026852 15 H -0.069405 0.444688 0.547702 -0.031380 -0.030857 -0.005043 16 H -0.028413 0.396156 -0.031380 0.587497 -0.033462 -0.007481 17 H -0.045910 0.415596 -0.030857 -0.033462 0.577174 0.007497 18 H 0.413396 -0.026852 -0.005043 -0.007481 0.007497 0.572217 19 H 0.378053 -0.040045 0.007436 -0.007822 -0.005802 -0.035152 20 H -0.004191 0.002004 0.000072 0.000009 -0.000200 -0.000100 21 H 0.009815 -0.002896 0.000086 -0.000101 0.000600 -0.000046 19 20 21 1 C -0.000987 0.396549 0.374033 2 Si 0.001501 -0.029292 -0.010516 3 C 0.007507 -0.001304 -0.014300 4 C -0.006391 0.014152 0.013402 5 C -0.001680 -0.015715 -0.035494 6 H 0.000031 -0.001315 -0.012369 7 H 0.000000 -0.008443 0.007513 8 H 0.000172 -0.000138 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000176 12 F 0.002366 -0.002590 0.000631 13 C 0.378053 -0.004191 0.009815 14 C -0.040045 0.002004 -0.002896 15 H 0.007436 0.000072 0.000086 16 H -0.007822 0.000009 -0.000101 17 H -0.005802 -0.000200 0.000600 18 H -0.035152 -0.000100 -0.000046 19 H 0.579633 0.000100 -0.000069 20 H 0.000100 0.561026 -0.031822 21 H -0.000069 -0.031822 0.578059 Mulliken charges: 1 1 C -0.718044 2 Si 1.663906 3 C -0.680333 4 C -0.184038 5 C -0.131262 6 H 0.100079 7 H 0.111650 8 H 0.105113 9 H 0.100200 10 H 0.131976 11 H 0.114430 12 F -0.530505 13 C -0.453199 14 C -0.496249 15 H 0.139260 16 H 0.116707 17 H 0.121311 18 H 0.124084 19 H 0.120657 20 H 0.121351 21 H 0.122907 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473786 2 Si 1.663906 3 C -0.433927 4 C 0.021275 5 C 0.080467 12 F -0.530505 13 C -0.208458 14 C -0.118971 APT charges: 1 1 C -0.294099 2 Si 1.581607 3 C -0.291139 4 C 0.115384 5 C 0.120556 6 H -0.059702 7 H -0.040017 8 H -0.044945 9 H -0.054590 10 H -0.019777 11 H -0.002927 12 F -0.695699 13 C -0.277004 14 C 0.091212 15 H -0.007134 16 H -0.047584 17 H -0.015020 18 H -0.026086 19 H -0.013861 20 H -0.008651 21 H -0.010524 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313274 2 Si 1.581607 3 C -0.313843 4 C 0.015849 5 C 0.020838 12 F -0.695699 13 C -0.316951 14 C 0.021473 Electronic spatial extent (au): = 1312.8142 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3865 Y= 0.5040 Z= -1.7702 Tot= 1.8807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2619 YY= -57.9063 ZZ= -60.6584 XY= 0.3473 XZ= -1.9498 YZ= 1.3076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3470 YY= 0.7025 ZZ= -2.0495 XY= 0.3473 XZ= -1.9498 YZ= 1.3076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1096 YYY= -6.4595 ZZZ= 5.0013 XYY= 2.1375 XXY= -3.2377 XXZ= 4.4421 XZZ= -1.2499 YZZ= 2.0653 YYZ= 3.0675 XYZ= 2.3312 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3026 YYYY= -363.3588 ZZZZ= -288.9796 XXXY= -7.3062 XXXZ= 4.0984 YYYX= -6.3286 YYYZ= -8.9342 ZZZX= 2.3098 ZZZY= -3.1255 XXYY= -256.1754 XXZZ= -242.1284 YYZZ= -107.1301 XXYZ= -5.2191 YYXZ= 1.5601 ZZXY= 1.3845 N-N= 4.849375585337D+02 E-N=-2.446224597742D+03 KE= 6.240395885777D+02 Exact polarizability: 108.096 0.788 88.513 -0.641 2.782 80.891 Approx polarizability: 132.868 -0.431 124.779 -0.214 0.407 122.075 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006409 0.000014934 0.000011505 2 14 -0.000053363 0.000028296 0.000062958 3 6 0.000010165 -0.000060479 -0.000019654 4 6 -0.000175673 -0.000013934 -0.000161371 5 6 -0.000161898 0.000101684 0.000094533 6 1 0.000061520 0.000009784 -0.000131279 7 1 0.000109917 -0.000105315 0.000008118 8 1 0.000152257 0.000045505 0.000032188 9 1 0.000012453 -0.000038799 0.000150444 10 1 -0.000007692 0.000031327 0.000021156 11 1 0.000007059 0.000026301 -0.000024992 12 9 0.000002799 -0.000005236 -0.000014700 13 6 0.000285850 -0.000009356 -0.000370520 14 6 0.000470725 -0.000072872 -0.000842460 15 1 -0.000216156 0.000813834 0.000230042 16 1 -0.000144654 -0.000656900 -0.000173113 17 1 -0.000240778 -0.000085696 0.001051920 18 1 -0.000017131 -0.000015055 0.000067930 19 1 -0.000092969 0.000018332 0.000004414 20 1 0.000002916 -0.000014751 0.000012875 21 1 -0.000011757 -0.000011603 -0.000009992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051920 RMS 0.000245584 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 42 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9394518121 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000031 0.000002 0.000099 Rot= 1.000000 -0.000005 0.000015 -0.000003 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034842120 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51310853D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.90D-07 4.58D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 5.19D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64788 -10.17198 -10.17101 -10.16599 Alpha occ. eigenvalues -- -10.16082 -10.15281 -10.15259 -5.27930 -3.64009 Alpha occ. eigenvalues -- -3.63661 -3.63588 -1.16478 -0.80774 -0.76043 Alpha occ. eigenvalues -- -0.71203 -0.65208 -0.62026 -0.57002 -0.51462 Alpha occ. eigenvalues -- -0.47202 -0.46762 -0.44889 -0.44118 -0.43058 Alpha occ. eigenvalues -- -0.41329 -0.40916 -0.39079 -0.37123 -0.36599 Alpha occ. eigenvalues -- -0.35526 -0.35457 -0.34005 -0.33077 -0.28824 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01396 0.01889 0.03326 Alpha virt. eigenvalues -- 0.03657 0.04070 0.05094 0.05551 0.05899 Alpha virt. eigenvalues -- 0.06262 0.07212 0.08214 0.08565 0.08834 Alpha virt. eigenvalues -- 0.09906 0.10345 0.10763 0.11361 0.11573 Alpha virt. eigenvalues -- 0.11923 0.12471 0.12821 0.13470 0.14435 Alpha virt. eigenvalues -- 0.14671 0.15241 0.15685 0.16233 0.16390 Alpha virt. eigenvalues -- 0.17183 0.18177 0.20073 0.20546 0.20806 Alpha virt. eigenvalues -- 0.21164 0.22858 0.22937 0.24345 0.24925 Alpha virt. eigenvalues -- 0.25705 0.26258 0.26762 0.28081 0.29521 Alpha virt. eigenvalues -- 0.30324 0.30497 0.30931 0.32912 0.33456 Alpha virt. eigenvalues -- 0.33969 0.35523 0.36211 0.36940 0.37663 Alpha virt. eigenvalues -- 0.39798 0.41178 0.42067 0.42232 0.43492 Alpha virt. eigenvalues -- 0.44421 0.46165 0.46718 0.47209 0.48926 Alpha virt. eigenvalues -- 0.51188 0.51372 0.52118 0.54719 0.55196 Alpha virt. eigenvalues -- 0.55727 0.57268 0.58145 0.60237 0.60995 Alpha virt. eigenvalues -- 0.62133 0.63031 0.63687 0.63859 0.65065 Alpha virt. eigenvalues -- 0.66344 0.67054 0.67333 0.70557 0.70840 Alpha virt. eigenvalues -- 0.71907 0.72295 0.73428 0.74242 0.75168 Alpha virt. eigenvalues -- 0.75434 0.76396 0.77456 0.80255 0.80927 Alpha virt. eigenvalues -- 0.83211 0.85865 0.86584 0.88235 0.89287 Alpha virt. eigenvalues -- 0.92238 0.94022 0.95531 0.97440 0.98441 Alpha virt. eigenvalues -- 1.04023 1.05341 1.06669 1.08566 1.09052 Alpha virt. eigenvalues -- 1.13126 1.14712 1.15536 1.18210 1.18922 Alpha virt. eigenvalues -- 1.23335 1.23876 1.25437 1.27051 1.28454 Alpha virt. eigenvalues -- 1.29365 1.31097 1.32949 1.35477 1.36870 Alpha virt. eigenvalues -- 1.38134 1.38568 1.39965 1.43583 1.44091 Alpha virt. eigenvalues -- 1.46162 1.47663 1.48647 1.51014 1.52523 Alpha virt. eigenvalues -- 1.57108 1.65077 1.68283 1.69465 1.72970 Alpha virt. eigenvalues -- 1.73781 1.77869 1.79919 1.80542 1.82392 Alpha virt. eigenvalues -- 1.84293 1.86631 1.87255 1.88381 1.89894 Alpha virt. eigenvalues -- 1.91668 1.93650 1.98017 1.99939 2.02064 Alpha virt. eigenvalues -- 2.02887 2.07622 2.09243 2.12017 2.14069 Alpha virt. eigenvalues -- 2.16154 2.18112 2.19702 2.21560 2.22801 Alpha virt. eigenvalues -- 2.23690 2.25735 2.27120 2.28577 2.30679 Alpha virt. eigenvalues -- 2.32637 2.33653 2.34970 2.37672 2.38658 Alpha virt. eigenvalues -- 2.39613 2.42607 2.43713 2.46370 2.47306 Alpha virt. eigenvalues -- 2.51760 2.56381 2.57222 2.60935 2.64585 Alpha virt. eigenvalues -- 2.70212 2.73804 2.75543 2.76773 2.78129 Alpha virt. eigenvalues -- 2.80071 2.80950 2.81588 2.83487 2.84827 Alpha virt. eigenvalues -- 2.87127 2.90134 2.91196 2.98224 3.03616 Alpha virt. eigenvalues -- 3.12125 3.20692 3.21784 3.23542 3.26725 Alpha virt. eigenvalues -- 3.27574 3.28699 3.29380 3.32897 3.35950 Alpha virt. eigenvalues -- 3.40566 3.41891 3.44042 3.44740 3.47452 Alpha virt. eigenvalues -- 3.49574 3.51114 3.52600 3.54718 3.55506 Alpha virt. eigenvalues -- 3.55904 3.58769 3.60687 3.60860 3.63615 Alpha virt. eigenvalues -- 3.65371 3.65864 3.69906 3.72964 3.73968 Alpha virt. eigenvalues -- 3.80083 3.81733 3.85862 3.90920 3.93744 Alpha virt. eigenvalues -- 4.18904 4.19705 4.21138 4.23418 4.23637 Alpha virt. eigenvalues -- 4.27823 4.31161 4.39660 4.41633 4.42145 Alpha virt. eigenvalues -- 4.46341 5.97224 6.40392 6.43806 6.49436 Alpha virt. eigenvalues -- 9.10151 9.10295 9.23272 9.27068 9.46466 Alpha virt. eigenvalues -- 11.54714 11.66554 11.74032 23.85186 23.89539 Alpha virt. eigenvalues -- 23.96522 23.99472 24.01455 24.04309 66.89344 Alpha virt. eigenvalues -- 141.47454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761193 0.238839 0.014105 -0.053847 0.042657 -0.024277 2 Si 0.238839 11.529509 0.298096 -0.063337 -0.043060 0.001748 3 C 0.014105 0.298096 5.729990 0.092750 -0.067178 0.012196 4 C -0.053847 -0.063337 0.092750 5.301013 0.125723 -0.032757 5 C 0.042657 -0.043060 -0.067178 0.125723 5.382820 0.399263 6 H -0.024277 0.001748 0.012196 -0.032757 0.399263 0.608581 7 H -0.081835 0.018698 -0.009792 -0.049620 0.463854 -0.040187 8 H -0.008176 0.014365 -0.070087 0.453361 -0.054656 -0.008767 9 H 0.018780 0.003688 -0.018945 0.396523 -0.042760 -0.000704 10 H -0.015200 -0.006583 0.400608 -0.056157 0.020135 -0.000147 11 H 0.000941 -0.034258 0.383801 -0.018313 0.013639 -0.000186 12 F 0.049314 0.290296 0.017311 -0.008172 -0.025357 -0.000070 13 C -0.030384 0.268186 -0.077588 0.070921 -0.016962 -0.001004 14 C 0.042928 -0.111817 -0.003691 0.004076 -0.016619 -0.000154 15 H -0.001404 -0.002841 -0.000598 -0.000446 -0.000505 0.000001 16 H 0.000503 0.007052 0.000715 0.000302 -0.000069 -0.000000 17 H -0.004914 0.000052 -0.001993 -0.000473 0.001963 0.000007 18 H -0.000468 -0.031431 -0.010930 0.001048 0.001524 0.000008 19 H -0.000810 0.001186 0.007488 -0.006276 -0.001856 0.000031 20 H 0.396369 -0.029300 -0.001263 0.014150 -0.015611 -0.001322 21 H 0.373969 -0.010483 -0.014288 0.013354 -0.035405 -0.012367 7 8 9 10 11 12 1 C -0.081835 -0.008176 0.018780 -0.015200 0.000941 0.049314 2 Si 0.018698 0.014365 0.003688 -0.006583 -0.034258 0.290296 3 C -0.009792 -0.070087 -0.018945 0.400608 0.383801 0.017311 4 C -0.049620 0.453361 0.396523 -0.056157 -0.018313 -0.008172 5 C 0.463854 -0.054656 -0.042760 0.020135 0.013639 -0.025357 6 H -0.040187 -0.008767 -0.000704 -0.000147 -0.000186 -0.000070 7 H 0.587985 0.007968 -0.007830 0.000817 -0.000247 -0.000656 8 H 0.007968 0.604600 -0.040200 0.007613 -0.010812 -0.000155 9 H -0.007830 -0.040200 0.604890 -0.011544 -0.000673 -0.000045 10 H 0.000817 0.007613 -0.011544 0.563077 -0.030055 -0.001556 11 H -0.000247 -0.010812 -0.000673 -0.030055 0.575092 0.000670 12 F -0.000656 -0.000155 -0.000045 -0.001556 0.000670 9.253211 13 C 0.000848 -0.001126 -0.001457 -0.001223 0.001446 -0.023581 14 C -0.000694 -0.000118 0.000346 -0.001694 0.002811 -0.020107 15 H 0.000004 0.000003 0.000000 0.000006 0.000005 0.003290 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000009 0.000000 0.000001 0.000015 -0.000526 18 H 0.000003 0.000057 -0.000001 0.000028 0.001409 -0.003726 19 H 0.000001 0.000170 0.000022 0.000037 0.000432 0.002367 20 H -0.008458 -0.000141 -0.000178 0.000020 0.000007 -0.002611 21 H 0.007512 0.001013 -0.000133 -0.000136 -0.000177 0.000629 13 14 15 16 17 18 1 C -0.030384 0.042928 -0.001404 0.000503 -0.004914 -0.000468 2 Si 0.268186 -0.111817 -0.002841 0.007052 0.000052 -0.031431 3 C -0.077588 -0.003691 -0.000598 0.000715 -0.001993 -0.010930 4 C 0.070921 0.004076 -0.000446 0.000302 -0.000473 0.001048 5 C -0.016962 -0.016619 -0.000505 -0.000069 0.001963 0.001524 6 H -0.001004 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000848 -0.000694 0.000004 -0.000000 0.000006 0.000003 8 H -0.001126 -0.000118 0.000003 -0.000001 0.000009 0.000057 9 H -0.001457 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001223 -0.001694 0.000006 0.000004 0.000001 0.000028 11 H 0.001446 0.002811 0.000005 -0.000015 0.000015 0.001409 12 F -0.023581 -0.020107 0.003290 -0.000233 -0.000526 -0.003726 13 C 5.537669 0.072608 -0.069247 -0.029143 -0.045666 0.413418 14 C 0.072608 5.337380 0.445207 0.396416 0.415645 -0.026697 15 H -0.069247 0.445207 0.548274 -0.030932 -0.032675 -0.005146 16 H -0.029143 0.396416 -0.030932 0.586320 -0.032050 -0.007396 17 H -0.045666 0.415645 -0.032675 -0.032050 0.577149 0.007481 18 H 0.413418 -0.026697 -0.005146 -0.007396 0.007481 0.572283 19 H 0.377743 -0.039229 0.007413 -0.007827 -0.005965 -0.035275 20 H -0.004156 0.001938 0.000073 0.000009 -0.000206 -0.000100 21 H 0.009829 -0.002931 0.000087 -0.000100 0.000587 -0.000047 19 20 21 1 C -0.000810 0.396369 0.373969 2 Si 0.001186 -0.029300 -0.010483 3 C 0.007488 -0.001263 -0.014288 4 C -0.006276 0.014150 0.013354 5 C -0.001856 -0.015611 -0.035405 6 H 0.000031 -0.001322 -0.012367 7 H 0.000001 -0.008458 0.007512 8 H 0.000170 -0.000141 0.001013 9 H 0.000022 -0.000178 -0.000133 10 H 0.000037 0.000020 -0.000136 11 H 0.000432 0.000007 -0.000177 12 F 0.002367 -0.002611 0.000629 13 C 0.377743 -0.004156 0.009829 14 C -0.039229 0.001938 -0.002931 15 H 0.007413 0.000073 0.000087 16 H -0.007827 0.000009 -0.000100 17 H -0.005965 -0.000206 0.000587 18 H -0.035275 -0.000100 -0.000047 19 H 0.579622 0.000100 -0.000064 20 H 0.000100 0.561087 -0.031808 21 H -0.000064 -0.031808 0.577903 Mulliken charges: 1 1 C -0.718284 2 Si 1.661394 3 C -0.680707 4 C -0.183824 5 C -0.131539 6 H 0.100107 7 H 0.111625 8 H 0.105078 9 H 0.100224 10 H 0.131950 11 H 0.114468 12 F -0.530293 13 C -0.451130 14 C -0.495604 15 H 0.139431 16 H 0.116447 17 H 0.121551 18 H 0.123957 19 H 0.120690 20 H 0.121401 21 H 0.123057 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473826 2 Si 1.661394 3 C -0.434289 4 C 0.021479 5 C 0.080193 12 F -0.530293 13 C -0.206483 14 C -0.118175 APT charges: 1 1 C -0.294248 2 Si 1.580708 3 C -0.291236 4 C 0.115143 5 C 0.120369 6 H -0.059522 7 H -0.039835 8 H -0.044759 9 H -0.054374 10 H -0.019774 11 H -0.002902 12 F -0.695599 13 C -0.276623 14 C 0.091027 15 H -0.008127 16 H -0.045913 17 H -0.015300 18 H -0.026051 19 H -0.013813 20 H -0.008672 21 H -0.010499 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313419 2 Si 1.580708 3 C -0.313912 4 C 0.016010 5 C 0.021012 12 F -0.695599 13 C -0.316488 14 C 0.021687 Electronic spatial extent (au): = 1312.6924 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3890 Y= 0.5046 Z= -1.7636 Tot= 1.8751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2863 YY= -57.9191 ZZ= -60.6545 XY= 0.3426 XZ= -1.9418 YZ= 1.3414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3337 YY= 0.7009 ZZ= -2.0345 XY= 0.3426 XZ= -1.9418 YZ= 1.3414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0670 YYY= -6.4762 ZZZ= 4.9843 XYY= 2.1028 XXY= -3.3034 XXZ= 4.4421 XZZ= -1.2195 YZZ= 2.0503 YYZ= 3.1236 XYZ= 2.4795 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5613 YYYY= -363.4224 ZZZZ= -288.9754 XXXY= -7.4898 XXXZ= 3.8326 YYYX= -6.4220 YYYZ= -8.8995 ZZZX= 2.2289 ZZZY= -3.1632 XXYY= -256.3068 XXZZ= -242.0672 YYZZ= -107.1813 XXYZ= -4.8951 YYXZ= 1.7812 ZZXY= 1.3320 N-N= 4.849394518121D+02 E-N=-2.446227886043D+03 KE= 6.240391790460D+02 Exact polarizability: 108.056 0.771 88.507 -0.625 2.830 80.909 Approx polarizability: 132.829 -0.460 124.776 -0.204 0.515 122.130 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006899 -0.000016144 -0.000011188 2 14 0.000053658 -0.000028684 -0.000063136 3 6 -0.000009772 0.000060774 0.000017796 4 6 0.000176223 0.000013465 0.000161455 5 6 0.000160517 -0.000102165 -0.000094114 6 1 -0.000061714 -0.000011345 0.000131935 7 1 -0.000109983 0.000103656 -0.000008922 8 1 -0.000151780 -0.000045211 -0.000032879 9 1 -0.000012264 0.000037714 -0.000151465 10 1 0.000008281 -0.000032616 -0.000022267 11 1 -0.000006081 -0.000026159 0.000023530 12 9 -0.000002857 0.000004384 0.000014270 13 6 -0.000286548 0.000009404 0.000370529 14 6 -0.000471528 0.000087837 0.000850201 15 1 0.000216447 -0.000814437 -0.000236388 16 1 0.000144291 0.000657956 0.000176809 17 1 0.000242082 0.000076155 -0.001052765 18 1 0.000017408 0.000016213 -0.000068471 19 1 0.000093179 -0.000016773 -0.000004493 20 1 -0.000003786 0.000014169 -0.000011339 21 1 0.000011126 0.000011806 0.000010902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052765 RMS 0.000246363 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 42 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9385225569 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000134 -0.000040 -0.000008 Rot= 1.000000 0.000009 -0.000002 0.000001 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034842113 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50658553D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.25D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.95D-07 4.58D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.50D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.35D-13 4.98D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.35D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10927 -24.64788 -10.17198 -10.17101 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15277 -10.15258 -5.27929 -3.64007 Alpha occ. eigenvalues -- -3.63659 -3.63587 -1.16479 -0.80770 -0.76043 Alpha occ. eigenvalues -- -0.71198 -0.65201 -0.62024 -0.56979 -0.51456 Alpha occ. eigenvalues -- -0.47185 -0.46797 -0.44931 -0.44086 -0.43069 Alpha occ. eigenvalues -- -0.41345 -0.40897 -0.39092 -0.37112 -0.36559 Alpha occ. eigenvalues -- -0.35571 -0.35434 -0.33990 -0.33104 -0.28820 Alpha occ. eigenvalues -- -0.28367 Alpha virt. eigenvalues -- -0.00751 0.00509 0.01399 0.01888 0.03324 Alpha virt. eigenvalues -- 0.03659 0.04077 0.05089 0.05548 0.05891 Alpha virt. eigenvalues -- 0.06265 0.07216 0.08212 0.08563 0.08831 Alpha virt. eigenvalues -- 0.09907 0.10342 0.10760 0.11363 0.11567 Alpha virt. eigenvalues -- 0.11926 0.12459 0.12817 0.13473 0.14438 Alpha virt. eigenvalues -- 0.14670 0.15243 0.15690 0.16231 0.16393 Alpha virt. eigenvalues -- 0.17200 0.18178 0.20087 0.20553 0.20805 Alpha virt. eigenvalues -- 0.21167 0.22865 0.22938 0.24331 0.24918 Alpha virt. eigenvalues -- 0.25706 0.26227 0.26754 0.28057 0.29539 Alpha virt. eigenvalues -- 0.30335 0.30509 0.30945 0.32889 0.33465 Alpha virt. eigenvalues -- 0.33973 0.35542 0.36191 0.36933 0.37663 Alpha virt. eigenvalues -- 0.39798 0.41182 0.42062 0.42231 0.43480 Alpha virt. eigenvalues -- 0.44421 0.46205 0.46703 0.47187 0.48908 Alpha virt. eigenvalues -- 0.51186 0.51347 0.52110 0.54721 0.55190 Alpha virt. eigenvalues -- 0.55709 0.57296 0.58132 0.60230 0.60986 Alpha virt. eigenvalues -- 0.62165 0.62991 0.63709 0.63892 0.65095 Alpha virt. eigenvalues -- 0.66363 0.67088 0.67329 0.70533 0.70817 Alpha virt. eigenvalues -- 0.71887 0.72306 0.73405 0.74254 0.75107 Alpha virt. eigenvalues -- 0.75441 0.76408 0.77446 0.80263 0.80937 Alpha virt. eigenvalues -- 0.83234 0.85842 0.86595 0.88238 0.89296 Alpha virt. eigenvalues -- 0.92286 0.94082 0.95569 0.97467 0.98442 Alpha virt. eigenvalues -- 1.04017 1.05373 1.06658 1.08590 1.09042 Alpha virt. eigenvalues -- 1.13142 1.14689 1.15510 1.18240 1.18956 Alpha virt. eigenvalues -- 1.23313 1.23875 1.25422 1.27061 1.28455 Alpha virt. eigenvalues -- 1.29367 1.31058 1.32940 1.35495 1.36883 Alpha virt. eigenvalues -- 1.38101 1.38538 1.39971 1.43533 1.44099 Alpha virt. eigenvalues -- 1.46118 1.47655 1.48672 1.51012 1.52482 Alpha virt. eigenvalues -- 1.57075 1.65104 1.68232 1.69418 1.72950 Alpha virt. eigenvalues -- 1.73772 1.77889 1.80021 1.80491 1.82315 Alpha virt. eigenvalues -- 1.84266 1.86682 1.87235 1.88273 1.89846 Alpha virt. eigenvalues -- 1.91666 1.93496 1.97959 1.99903 2.02074 Alpha virt. eigenvalues -- 2.02848 2.07638 2.09310 2.12023 2.14106 Alpha virt. eigenvalues -- 2.16170 2.18146 2.19704 2.21618 2.22905 Alpha virt. eigenvalues -- 2.23738 2.25776 2.27068 2.28573 2.30552 Alpha virt. eigenvalues -- 2.32526 2.33636 2.34903 2.37556 2.38616 Alpha virt. eigenvalues -- 2.39604 2.42655 2.43697 2.46562 2.47308 Alpha virt. eigenvalues -- 2.51587 2.56295 2.57146 2.60804 2.64429 Alpha virt. eigenvalues -- 2.70458 2.73791 2.75507 2.76783 2.78178 Alpha virt. eigenvalues -- 2.80053 2.80966 2.81539 2.83477 2.84847 Alpha virt. eigenvalues -- 2.87158 2.90170 2.91203 2.98256 3.03656 Alpha virt. eigenvalues -- 3.12014 3.20710 3.21758 3.23732 3.26706 Alpha virt. eigenvalues -- 3.27510 3.28639 3.29452 3.32892 3.35943 Alpha virt. eigenvalues -- 3.40605 3.41904 3.44037 3.44753 3.47460 Alpha virt. eigenvalues -- 3.49581 3.51076 3.52626 3.54722 3.55631 Alpha virt. eigenvalues -- 3.55919 3.58753 3.60701 3.60877 3.63675 Alpha virt. eigenvalues -- 3.65471 3.65868 3.69874 3.73036 3.74031 Alpha virt. eigenvalues -- 3.80068 3.81756 3.85892 3.90925 3.93749 Alpha virt. eigenvalues -- 4.18924 4.19722 4.21163 4.23207 4.23823 Alpha virt. eigenvalues -- 4.27900 4.31401 4.39532 4.41550 4.41926 Alpha virt. eigenvalues -- 4.46259 5.97225 6.40389 6.43804 6.49431 Alpha virt. eigenvalues -- 9.10150 9.10294 9.23271 9.27065 9.46465 Alpha virt. eigenvalues -- 11.54705 11.66577 11.74030 23.85202 23.89528 Alpha virt. eigenvalues -- 23.96510 23.99447 24.01459 24.04249 66.89343 Alpha virt. eigenvalues -- 141.47452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762892 0.238531 0.013977 -0.053088 0.040742 -0.024601 2 Si 0.238531 11.529962 0.297444 -0.063235 -0.043146 0.001788 3 C 0.013977 0.297444 5.730448 0.092416 -0.067033 0.012238 4 C -0.053088 -0.063235 0.092416 5.303394 0.123934 -0.033241 5 C 0.040742 -0.043146 -0.067033 0.123934 5.386994 0.399665 6 H -0.024601 0.001788 0.012238 -0.033241 0.399665 0.608389 7 H -0.082204 0.018983 -0.009571 -0.050007 0.463763 -0.039652 8 H -0.008031 0.014624 -0.070247 0.453111 -0.054934 -0.008753 9 H 0.018941 0.003665 -0.019271 0.397107 -0.043379 -0.000724 10 H -0.015242 -0.006486 0.400567 -0.056184 0.020111 -0.000148 11 H 0.000984 -0.034373 0.383819 -0.018402 0.013676 -0.000187 12 F 0.049170 0.290390 0.017374 -0.008218 -0.025256 -0.000069 13 C -0.030172 0.268052 -0.077250 0.070827 -0.016818 -0.001018 14 C 0.043120 -0.113242 -0.003826 0.004381 -0.016982 -0.000154 15 H -0.001449 -0.002865 -0.000627 -0.000466 -0.000459 0.000001 16 H 0.000505 0.007061 0.000733 0.000307 -0.000077 -0.000000 17 H -0.005052 0.000150 -0.002003 -0.000497 0.001963 0.000007 18 H -0.000525 -0.031391 -0.010910 0.001005 0.001540 0.000008 19 H -0.000896 0.001473 0.007530 -0.006423 -0.001748 0.000031 20 H 0.396572 -0.029446 -0.001270 0.014181 -0.015778 -0.001338 21 H 0.373737 -0.010336 -0.014254 0.013305 -0.035384 -0.012372 7 8 9 10 11 12 1 C -0.082204 -0.008031 0.018941 -0.015242 0.000984 0.049170 2 Si 0.018983 0.014624 0.003665 -0.006486 -0.034373 0.290390 3 C -0.009571 -0.070247 -0.019271 0.400567 0.383819 0.017374 4 C -0.050007 0.453111 0.397107 -0.056184 -0.018402 -0.008218 5 C 0.463763 -0.054934 -0.043379 0.020111 0.013676 -0.025256 6 H -0.039652 -0.008753 -0.000724 -0.000148 -0.000187 -0.000069 7 H 0.587868 0.007976 -0.007826 0.000816 -0.000254 -0.000673 8 H 0.007976 0.604597 -0.039808 0.007614 -0.010833 -0.000157 9 H -0.007826 -0.039808 0.604701 -0.011549 -0.000685 -0.000046 10 H 0.000816 0.007614 -0.011549 0.563052 -0.029926 -0.001574 11 H -0.000254 -0.010833 -0.000685 -0.029926 0.575013 0.000671 12 F -0.000673 -0.000157 -0.000046 -0.001574 0.000671 9.253301 13 C 0.000845 -0.001154 -0.001457 -0.001235 0.001447 -0.023572 14 C -0.000703 -0.000122 0.000351 -0.001710 0.002834 -0.020181 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000058 -0.000001 0.000029 0.001410 -0.003721 19 H 0.000000 0.000175 0.000022 0.000037 0.000434 0.002368 20 H -0.008479 -0.000145 -0.000179 0.000020 0.000007 -0.002597 21 H 0.007515 0.001019 -0.000136 -0.000136 -0.000178 0.000630 13 14 15 16 17 18 1 C -0.030172 0.043120 -0.001449 0.000505 -0.005052 -0.000525 2 Si 0.268052 -0.113242 -0.002865 0.007061 0.000150 -0.031391 3 C -0.077250 -0.003826 -0.000627 0.000733 -0.002003 -0.010910 4 C 0.070827 0.004381 -0.000466 0.000307 -0.000497 0.001005 5 C -0.016818 -0.016982 -0.000459 -0.000077 0.001963 0.001540 6 H -0.001018 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000845 -0.000703 0.000003 -0.000000 0.000006 0.000003 8 H -0.001154 -0.000122 0.000003 -0.000001 0.000010 0.000058 9 H -0.001457 0.000351 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001235 -0.001710 0.000006 0.000004 0.000001 0.000029 11 H 0.001447 0.002834 0.000005 -0.000015 0.000015 0.001410 12 F -0.023572 -0.020181 0.003296 -0.000235 -0.000507 -0.003721 13 C 5.537913 0.072667 -0.069308 -0.028667 -0.045834 0.413455 14 C 0.072667 5.340289 0.444898 0.396224 0.415610 -0.026873 15 H -0.069308 0.444898 0.547965 -0.031289 -0.031544 -0.005078 16 H -0.028667 0.396224 -0.031289 0.587046 -0.032835 -0.007442 17 H -0.045834 0.415610 -0.031544 -0.032835 0.577078 0.007492 18 H 0.413455 -0.026873 -0.005078 -0.007442 0.007492 0.572248 19 H 0.377831 -0.039734 0.007427 -0.007832 -0.005864 -0.035184 20 H -0.004158 0.001972 0.000072 0.000009 -0.000201 -0.000100 21 H 0.009794 -0.002934 0.000086 -0.000100 0.000595 -0.000046 19 20 21 1 C -0.000896 0.396572 0.373737 2 Si 0.001473 -0.029446 -0.010336 3 C 0.007530 -0.001270 -0.014254 4 C -0.006423 0.014181 0.013305 5 C -0.001748 -0.015778 -0.035384 6 H 0.000031 -0.001338 -0.012372 7 H 0.000000 -0.008479 0.007515 8 H 0.000175 -0.000145 0.001019 9 H 0.000022 -0.000179 -0.000136 10 H 0.000037 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000178 12 F 0.002368 -0.002597 0.000630 13 C 0.377831 -0.004158 0.009794 14 C -0.039734 0.001972 -0.002934 15 H 0.007427 0.000072 0.000086 16 H -0.007832 0.000009 -0.000100 17 H -0.005864 -0.000201 0.000595 18 H -0.035184 -0.000100 -0.000046 19 H 0.579689 0.000100 -0.000068 20 H 0.000100 0.560934 -0.031668 21 H -0.000068 -0.031668 0.578020 Mulliken charges: 1 1 C -0.717908 2 Si 1.662396 3 C -0.680285 4 C -0.184206 5 C -0.131393 6 H 0.100130 7 H 0.111590 8 H 0.104999 9 H 0.100274 10 H 0.131931 11 H 0.114538 12 F -0.530393 13 C -0.452186 14 C -0.495887 15 H 0.139323 16 H 0.116603 17 H 0.121410 18 H 0.124024 19 H 0.120632 20 H 0.121495 21 H 0.122913 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473500 2 Si 1.662396 3 C -0.433816 4 C 0.021067 5 C 0.080327 12 F -0.530393 13 C -0.207530 14 C -0.118550 APT charges: 1 1 C -0.294333 2 Si 1.580729 3 C -0.291354 4 C 0.114773 5 C 0.119889 6 H -0.059095 7 H -0.039429 8 H -0.044502 9 H -0.054078 10 H -0.019756 11 H -0.002854 12 F -0.695618 13 C -0.276852 14 C 0.091156 15 H -0.007592 16 H -0.046950 17 H -0.015061 18 H -0.026076 19 H -0.013855 20 H -0.008618 21 H -0.010524 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313475 2 Si 1.580729 3 C -0.313964 4 C 0.016193 5 C 0.021365 12 F -0.695618 13 C -0.316783 14 C 0.021553 Electronic spatial extent (au): = 1312.6786 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3858 Y= 0.5035 Z= -1.7671 Tot= 1.8775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2901 YY= -57.9247 ZZ= -60.6547 XY= 0.3481 XZ= -1.9506 YZ= 1.3032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3331 YY= 0.6985 ZZ= -2.0315 XY= 0.3481 XZ= -1.9506 YZ= 1.3032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1896 YYY= -6.4505 ZZZ= 5.0090 XYY= 2.1218 XXY= -3.3117 XXZ= 4.4728 XZZ= -1.2237 YZZ= 2.0661 YYZ= 3.0669 XYZ= 2.4456 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5460 YYYY= -363.4801 ZZZZ= -288.9778 XXXY= -7.2484 XXXZ= 3.9527 YYYX= -6.4261 YYYZ= -8.9539 ZZZX= 2.2310 ZZZY= -3.1264 XXYY= -256.2349 XXZZ= -242.2441 YYZZ= -107.1434 XXYZ= -5.2276 YYXZ= 1.7168 ZZXY= 1.3431 N-N= 4.849385225569D+02 E-N=-2.446226571774D+03 KE= 6.240389776280D+02 Exact polarizability: 108.074 0.787 88.516 -0.631 2.793 80.889 Approx polarizability: 132.858 -0.434 124.798 -0.205 0.432 122.098 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100223 -0.000226371 -0.000064796 2 14 -0.000069645 0.000029977 -0.000014389 3 6 -0.000023635 0.000257420 0.000050895 4 6 0.000723797 0.000100610 0.000666359 5 6 0.000909998 -0.000555024 -0.000553874 6 1 -0.000347929 -0.000073550 0.000714373 7 1 -0.000590673 0.000576639 -0.000050560 8 1 -0.000624338 -0.000190306 -0.000133950 9 1 -0.000037530 0.000137228 -0.000627910 10 1 0.000050561 -0.000147197 -0.000096492 11 1 -0.000040000 -0.000127404 0.000109161 12 9 0.000003157 -0.000008137 0.000019924 13 6 0.000087422 -0.000017885 -0.000051781 14 6 0.000143468 -0.000084322 -0.000149373 15 1 -0.000128367 0.000183528 0.000080136 16 1 -0.000073301 -0.000070720 -0.000104295 17 1 0.000012905 -0.000000644 0.000212415 18 1 -0.000012833 -0.000008233 -0.000000729 19 1 -0.000008638 -0.000001161 0.000000640 20 1 0.000055604 0.000110982 -0.000109607 21 1 0.000070199 0.000114569 0.000103856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909998 RMS 0.000282987 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 43 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9385131809 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000134 0.000040 0.000008 Rot= 1.000000 -0.000009 0.000002 -0.000001 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034842092 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52665927D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.79D-07 4.55D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.35D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.20D-13 4.80D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.20D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10933 -24.64786 -10.17197 -10.17098 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15283 -10.15262 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63665 -3.63592 -1.16476 -0.80778 -0.76044 Alpha occ. eigenvalues -- -0.71209 -0.65219 -0.62029 -0.57034 -0.51464 Alpha occ. eigenvalues -- -0.47230 -0.46704 -0.44917 -0.44095 -0.43036 Alpha occ. eigenvalues -- -0.41315 -0.40911 -0.39082 -0.37090 -0.36569 Alpha occ. eigenvalues -- -0.35563 -0.35504 -0.34028 -0.33031 -0.28835 Alpha occ. eigenvalues -- -0.28377 Alpha virt. eigenvalues -- -0.00747 0.00508 0.01395 0.01892 0.03327 Alpha virt. eigenvalues -- 0.03655 0.04067 0.05098 0.05548 0.05897 Alpha virt. eigenvalues -- 0.06266 0.07220 0.08217 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09917 0.10351 0.10762 0.11361 0.11572 Alpha virt. eigenvalues -- 0.11921 0.12478 0.12829 0.13472 0.14438 Alpha virt. eigenvalues -- 0.14675 0.15237 0.15682 0.16231 0.16396 Alpha virt. eigenvalues -- 0.17194 0.18158 0.20073 0.20541 0.20806 Alpha virt. eigenvalues -- 0.21154 0.22844 0.22944 0.24370 0.24945 Alpha virt. eigenvalues -- 0.25710 0.26297 0.26764 0.28105 0.29509 Alpha virt. eigenvalues -- 0.30307 0.30519 0.30912 0.32908 0.33441 Alpha virt. eigenvalues -- 0.33965 0.35511 0.36192 0.36951 0.37653 Alpha virt. eigenvalues -- 0.39795 0.41173 0.42060 0.42239 0.43522 Alpha virt. eigenvalues -- 0.44429 0.46171 0.46715 0.47248 0.48898 Alpha virt. eigenvalues -- 0.51218 0.51344 0.52155 0.54720 0.55189 Alpha virt. eigenvalues -- 0.55742 0.57295 0.58170 0.60250 0.60996 Alpha virt. eigenvalues -- 0.62141 0.63003 0.63656 0.63829 0.65051 Alpha virt. eigenvalues -- 0.66325 0.67065 0.67312 0.70567 0.70878 Alpha virt. eigenvalues -- 0.71912 0.72288 0.73424 0.74232 0.75127 Alpha virt. eigenvalues -- 0.75445 0.76406 0.77444 0.80263 0.80928 Alpha virt. eigenvalues -- 0.83209 0.85844 0.86579 0.88219 0.89249 Alpha virt. eigenvalues -- 0.92197 0.94061 0.95501 0.97463 0.98407 Alpha virt. eigenvalues -- 1.04001 1.05308 1.06675 1.08537 1.09041 Alpha virt. eigenvalues -- 1.13105 1.14749 1.15543 1.18215 1.18944 Alpha virt. eigenvalues -- 1.23322 1.23907 1.25473 1.27061 1.28427 Alpha virt. eigenvalues -- 1.29370 1.31095 1.32954 1.35457 1.36869 Alpha virt. eigenvalues -- 1.38176 1.38612 1.39943 1.43578 1.44066 Alpha virt. eigenvalues -- 1.46148 1.47713 1.48683 1.51057 1.52535 Alpha virt. eigenvalues -- 1.57177 1.65117 1.68355 1.69550 1.72978 Alpha virt. eigenvalues -- 1.73794 1.78015 1.80029 1.80585 1.82542 Alpha virt. eigenvalues -- 1.84316 1.86702 1.87313 1.88470 1.89906 Alpha virt. eigenvalues -- 1.91700 1.93632 1.98089 1.99866 2.02067 Alpha virt. eigenvalues -- 2.02974 2.07570 2.09101 2.11982 2.14056 Alpha virt. eigenvalues -- 2.16125 2.18059 2.19663 2.21476 2.22797 Alpha virt. eigenvalues -- 2.23649 2.25721 2.27222 2.28572 2.30828 Alpha virt. eigenvalues -- 2.32636 2.33652 2.35113 2.37603 2.38651 Alpha virt. eigenvalues -- 2.39604 2.42733 2.43703 2.46445 2.47297 Alpha virt. eigenvalues -- 2.52026 2.56555 2.57246 2.60998 2.64509 Alpha virt. eigenvalues -- 2.70369 2.73797 2.75583 2.76771 2.78032 Alpha virt. eigenvalues -- 2.79964 2.80928 2.81551 2.83487 2.84818 Alpha virt. eigenvalues -- 2.87065 2.90067 2.91223 2.98196 3.03543 Alpha virt. eigenvalues -- 3.12046 3.20579 3.21856 3.23680 3.26833 Alpha virt. eigenvalues -- 3.27754 3.28704 3.29489 3.32938 3.36009 Alpha virt. eigenvalues -- 3.40580 3.41865 3.44001 3.44707 3.47362 Alpha virt. eigenvalues -- 3.49551 3.51081 3.52577 3.54711 3.55301 Alpha virt. eigenvalues -- 3.55934 3.58794 3.60656 3.60841 3.63533 Alpha virt. eigenvalues -- 3.65225 3.65856 3.69972 3.72864 3.73886 Alpha virt. eigenvalues -- 3.80105 3.81709 3.85842 3.90929 3.93742 Alpha virt. eigenvalues -- 4.18873 4.19701 4.21121 4.23264 4.23773 Alpha virt. eigenvalues -- 4.27704 4.30775 4.39807 4.41717 4.42512 Alpha virt. eigenvalues -- 4.46463 5.97230 6.40392 6.43809 6.49439 Alpha virt. eigenvalues -- 9.10153 9.10298 9.23270 9.27072 9.46467 Alpha virt. eigenvalues -- 11.54721 11.66543 11.74051 23.85161 23.89538 Alpha virt. eigenvalues -- 23.96541 23.99511 24.01486 24.04402 66.89345 Alpha virt. eigenvalues -- 141.47469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759369 0.238931 0.014370 -0.054367 0.043753 -0.023785 2 Si 0.238931 11.528633 0.297990 -0.063309 -0.042505 0.001689 3 C 0.014370 0.297990 5.728769 0.093185 -0.066952 0.012085 4 C -0.054367 -0.063309 0.093185 5.298768 0.126831 -0.031992 5 C 0.043753 -0.042505 -0.066952 0.126831 5.379298 0.398610 6 H -0.023785 0.001689 0.012085 -0.031992 0.398610 0.608916 7 H -0.081301 0.018270 -0.010066 -0.049062 0.463945 -0.040975 8 H -0.008447 0.014007 -0.069806 0.453663 -0.054157 -0.008786 9 H 0.018614 0.003670 -0.018486 0.395703 -0.041866 -0.000672 10 H -0.015250 -0.006691 0.401046 -0.056385 0.020313 -0.000146 11 H 0.000927 -0.034057 0.383577 -0.018100 0.013526 -0.000184 12 F 0.049318 0.290543 0.017237 -0.008158 -0.025488 -0.000070 13 C -0.029936 0.267923 -0.077556 0.071214 -0.017425 -0.000977 14 C 0.042942 -0.112251 -0.003637 0.003870 -0.016570 -0.000150 15 H -0.001443 -0.002838 -0.000615 -0.000449 -0.000476 0.000001 16 H 0.000494 0.007067 0.000725 0.000306 -0.000076 -0.000000 17 H -0.004990 0.000077 -0.002000 -0.000481 0.001961 0.000007 18 H -0.000469 -0.031466 -0.010933 0.001062 0.001516 0.000008 19 H -0.000900 0.001206 0.007464 -0.006242 -0.001790 0.000031 20 H 0.396347 -0.029150 -0.001297 0.014123 -0.015548 -0.001299 21 H 0.374260 -0.010656 -0.014337 0.013454 -0.035520 -0.012365 7 8 9 10 11 12 1 C -0.081301 -0.008447 0.018614 -0.015250 0.000927 0.049318 2 Si 0.018270 0.014007 0.003670 -0.006691 -0.034057 0.290543 3 C -0.010066 -0.069806 -0.018486 0.401046 0.383577 0.017237 4 C -0.049062 0.453663 0.395703 -0.056385 -0.018100 -0.008158 5 C 0.463945 -0.054157 -0.041866 0.020313 0.013526 -0.025488 6 H -0.040975 -0.008786 -0.000672 -0.000146 -0.000184 -0.000070 7 H 0.588196 0.007958 -0.007842 0.000812 -0.000238 -0.000629 8 H 0.007958 0.604673 -0.040860 0.007614 -0.010778 -0.000151 9 H -0.007842 -0.040860 0.605213 -0.011532 -0.000653 -0.000045 10 H 0.000812 0.007614 -0.011532 0.563038 -0.030253 -0.001521 11 H -0.000238 -0.010778 -0.000653 -0.030253 0.575228 0.000667 12 F -0.000629 -0.000151 -0.000045 -0.001521 0.000667 9.253102 13 C 0.000834 -0.001103 -0.001450 -0.001283 0.001489 -0.023430 14 C -0.000682 -0.000121 0.000345 -0.001719 0.002813 -0.020193 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003299 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000009 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000056 -0.000001 0.000029 0.001407 -0.003725 19 H 0.000001 0.000166 0.000021 0.000037 0.000431 0.002365 20 H -0.008422 -0.000134 -0.000177 0.000021 0.000007 -0.002603 21 H 0.007511 0.001006 -0.000132 -0.000136 -0.000175 0.000631 13 14 15 16 17 18 1 C -0.029936 0.042942 -0.001443 0.000494 -0.004990 -0.000469 2 Si 0.267923 -0.112251 -0.002838 0.007067 0.000077 -0.031466 3 C -0.077556 -0.003637 -0.000615 0.000725 -0.002000 -0.010933 4 C 0.071214 0.003870 -0.000449 0.000306 -0.000481 0.001062 5 C -0.017425 -0.016570 -0.000476 -0.000076 0.001961 0.001516 6 H -0.000977 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000834 -0.000682 0.000003 -0.000000 0.000006 0.000003 8 H -0.001103 -0.000121 0.000003 -0.000001 0.000009 0.000056 9 H -0.001450 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001283 -0.001719 0.000006 0.000004 0.000001 0.000029 11 H 0.001489 0.002813 0.000005 -0.000015 0.000015 0.001407 12 F -0.023430 -0.020193 0.003299 -0.000234 -0.000509 -0.003725 13 C 5.537893 0.072909 -0.069344 -0.028877 -0.045747 0.413357 14 C 0.072909 5.338559 0.445021 0.396333 0.415667 -0.026662 15 H -0.069344 0.445021 0.547983 -0.031021 -0.031978 -0.005111 16 H -0.028877 0.396333 -0.031021 0.586758 -0.032668 -0.007435 17 H -0.045747 0.415667 -0.031978 -0.032668 0.577204 0.007485 18 H 0.413357 -0.026662 -0.005111 -0.007435 0.007485 0.572249 19 H 0.377970 -0.039533 0.007420 -0.007817 -0.005903 -0.035243 20 H -0.004189 0.001971 0.000073 0.000009 -0.000205 -0.000100 21 H 0.009850 -0.002895 0.000087 -0.000100 0.000592 -0.000046 19 20 21 1 C -0.000900 0.396347 0.374260 2 Si 0.001206 -0.029150 -0.010656 3 C 0.007464 -0.001297 -0.014337 4 C -0.006242 0.014123 0.013454 5 C -0.001790 -0.015548 -0.035520 6 H 0.000031 -0.001299 -0.012365 7 H 0.000001 -0.008422 0.007511 8 H 0.000166 -0.000134 0.001006 9 H 0.000021 -0.000177 -0.000132 10 H 0.000037 0.000021 -0.000136 11 H 0.000431 0.000007 -0.000175 12 F 0.002365 -0.002603 0.000631 13 C 0.377970 -0.004189 0.009850 14 C -0.039533 0.001971 -0.002895 15 H 0.007420 0.000073 0.000087 16 H -0.007817 0.000009 -0.000100 17 H -0.005903 -0.000205 0.000592 18 H -0.035243 -0.000100 -0.000046 19 H 0.579564 0.000101 -0.000065 20 H 0.000101 0.561178 -0.031963 21 H -0.000065 -0.031963 0.577949 Mulliken charges: 1 1 C -0.718438 2 Si 1.662914 3 C -0.680763 4 C -0.183635 5 C -0.131381 6 H 0.100054 7 H 0.111679 8 H 0.105188 9 H 0.100148 10 H 0.131994 11 H 0.114361 12 F -0.530405 13 C -0.452121 14 C -0.496018 15 H 0.139374 16 H 0.116551 17 H 0.121455 18 H 0.124018 19 H 0.120715 20 H 0.121259 21 H 0.123049 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474130 2 Si 1.662914 3 C -0.434408 4 C 0.021701 5 C 0.080353 12 F -0.530405 13 C -0.207388 14 C -0.118638 APT charges: 1 1 C -0.294015 2 Si 1.581587 3 C -0.291023 4 C 0.115744 5 C 0.121018 6 H -0.060119 7 H -0.040413 8 H -0.045198 9 H -0.054879 10 H -0.019795 11 H -0.002974 12 F -0.695681 13 C -0.276775 14 C 0.091119 15 H -0.007681 16 H -0.046554 17 H -0.015279 18 H -0.026059 19 H -0.013819 20 H -0.008704 21 H -0.010501 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313220 2 Si 1.581587 3 C -0.313793 4 C 0.015667 5 C 0.020486 12 F -0.695681 13 C -0.316653 14 C 0.021605 Electronic spatial extent (au): = 1312.8281 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3897 Y= 0.5051 Z= -1.7667 Tot= 1.8784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2582 YY= -57.9007 ZZ= -60.6583 XY= 0.3418 XZ= -1.9409 YZ= 1.3458 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3476 YY= 0.7050 ZZ= -2.0526 XY= 0.3418 XZ= -1.9409 YZ= 1.3458 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9895 YYY= -6.4849 ZZZ= 4.9766 XYY= 2.1193 XXY= -3.2294 XXZ= 4.4117 XZZ= -1.2450 YZZ= 2.0493 YYZ= 3.1242 XYZ= 2.3648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3148 YYYY= -363.2999 ZZZZ= -288.9785 XXXY= -7.5468 XXXZ= 3.9786 YYYX= -6.3218 YYYZ= -8.8797 ZZZX= 2.3082 ZZZY= -3.1621 XXYY= -256.2482 XXZZ= -241.9510 YYZZ= -107.1682 XXYZ= -4.8860 YYXZ= 1.6237 ZZXY= 1.3735 N-N= 4.849385131809D+02 E-N=-2.446225945523D+03 KE= 6.240397901867D+02 Exact polarizability: 108.078 0.771 88.505 -0.635 2.819 80.912 Approx polarizability: 132.839 -0.458 124.757 -0.214 0.490 122.109 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100369 0.000226172 0.000065345 2 14 0.000070668 -0.000030646 0.000014066 3 6 0.000024145 -0.000258169 -0.000052704 4 6 -0.000728042 -0.000102312 -0.000672330 5 6 -0.000919506 0.000559434 0.000561072 6 1 0.000352005 0.000067616 -0.000713816 7 1 0.000593854 -0.000577879 0.000043879 8 1 0.000625386 0.000189651 0.000137308 9 1 0.000041229 -0.000136952 0.000627899 10 1 -0.000049859 0.000146016 0.000095237 11 1 0.000040950 0.000127829 -0.000110429 12 9 -0.000003255 0.000007274 -0.000020297 13 6 -0.000088061 0.000018579 0.000052263 14 6 -0.000143426 0.000086279 0.000151334 15 1 0.000127952 -0.000182903 -0.000079939 16 1 0.000073637 0.000072766 0.000104896 17 1 -0.000013249 0.000001079 -0.000211291 18 1 0.000013422 0.000009719 0.000000250 19 1 0.000009068 0.000002668 -0.000000830 20 1 -0.000056555 -0.000111816 0.000110944 21 1 -0.000070732 -0.000114405 -0.000102858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919506 RMS 0.000284514 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 43 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9378988863 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000044 -0.000077 0.000033 Rot= 1.000000 0.000004 0.000008 0.000016 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034842010 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51747231D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 4.89D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64783 -10.17198 -10.17100 -10.16599 Alpha occ. eigenvalues -- -10.16081 -10.15282 -10.15261 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16473 -0.80775 -0.76043 Alpha occ. eigenvalues -- -0.71205 -0.65212 -0.62026 -0.57010 -0.51457 Alpha occ. eigenvalues -- -0.47207 -0.46746 -0.44947 -0.44080 -0.43050 Alpha occ. eigenvalues -- -0.41324 -0.40878 -0.39107 -0.37093 -0.36555 Alpha occ. eigenvalues -- -0.35575 -0.35479 -0.34006 -0.33066 -0.28830 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01397 0.01891 0.03322 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05096 0.05550 0.05895 Alpha virt. eigenvalues -- 0.06262 0.07214 0.08214 0.08564 0.08835 Alpha virt. eigenvalues -- 0.09907 0.10346 0.10762 0.11357 0.11567 Alpha virt. eigenvalues -- 0.11923 0.12477 0.12825 0.13474 0.14438 Alpha virt. eigenvalues -- 0.14672 0.15241 0.15685 0.16228 0.16397 Alpha virt. eigenvalues -- 0.17202 0.18171 0.20075 0.20577 0.20804 Alpha virt. eigenvalues -- 0.21153 0.22851 0.22940 0.24350 0.24928 Alpha virt. eigenvalues -- 0.25699 0.26263 0.26767 0.28085 0.29527 Alpha virt. eigenvalues -- 0.30315 0.30517 0.30928 0.32894 0.33455 Alpha virt. eigenvalues -- 0.33967 0.35541 0.36166 0.36941 0.37656 Alpha virt. eigenvalues -- 0.39800 0.41166 0.42058 0.42252 0.43498 Alpha virt. eigenvalues -- 0.44426 0.46197 0.46719 0.47220 0.48897 Alpha virt. eigenvalues -- 0.51209 0.51375 0.52133 0.54725 0.55176 Alpha virt. eigenvalues -- 0.55709 0.57297 0.58157 0.60241 0.61009 Alpha virt. eigenvalues -- 0.62134 0.63001 0.63683 0.63847 0.65066 Alpha virt. eigenvalues -- 0.66349 0.67050 0.67308 0.70550 0.70852 Alpha virt. eigenvalues -- 0.71912 0.72291 0.73420 0.74244 0.75091 Alpha virt. eigenvalues -- 0.75444 0.76406 0.77441 0.80263 0.80931 Alpha virt. eigenvalues -- 0.83219 0.85853 0.86584 0.88240 0.89280 Alpha virt. eigenvalues -- 0.92242 0.94059 0.95526 0.97465 0.98418 Alpha virt. eigenvalues -- 1.04018 1.05325 1.06662 1.08579 1.09011 Alpha virt. eigenvalues -- 1.13130 1.14728 1.15545 1.18228 1.18961 Alpha virt. eigenvalues -- 1.23325 1.23899 1.25428 1.27071 1.28446 Alpha virt. eigenvalues -- 1.29378 1.31064 1.32945 1.35480 1.36877 Alpha virt. eigenvalues -- 1.38138 1.38592 1.39975 1.43563 1.44080 Alpha virt. eigenvalues -- 1.46111 1.47639 1.48627 1.51072 1.52519 Alpha virt. eigenvalues -- 1.57158 1.65103 1.68293 1.69489 1.72942 Alpha virt. eigenvalues -- 1.73815 1.77971 1.80014 1.80570 1.82444 Alpha virt. eigenvalues -- 1.84281 1.86689 1.87290 1.88420 1.89863 Alpha virt. eigenvalues -- 1.91663 1.93553 1.97992 1.99966 2.02058 Alpha virt. eigenvalues -- 2.02917 2.07586 2.09195 2.11969 2.14093 Alpha virt. eigenvalues -- 2.16182 2.18110 2.19632 2.21542 2.22864 Alpha virt. eigenvalues -- 2.23673 2.25756 2.27154 2.28617 2.30675 Alpha virt. eigenvalues -- 2.32537 2.33621 2.35003 2.37585 2.38630 Alpha virt. eigenvalues -- 2.39647 2.42694 2.43610 2.46872 2.47071 Alpha virt. eigenvalues -- 2.51838 2.56420 2.57149 2.60908 2.64417 Alpha virt. eigenvalues -- 2.70469 2.73802 2.75555 2.76758 2.78101 Alpha virt. eigenvalues -- 2.79963 2.80950 2.81572 2.83494 2.84808 Alpha virt. eigenvalues -- 2.87088 2.90118 2.91213 2.98219 3.03597 Alpha virt. eigenvalues -- 3.12002 3.20641 3.21823 3.23759 3.26785 Alpha virt. eigenvalues -- 3.27618 3.28653 3.29551 3.32908 3.35968 Alpha virt. eigenvalues -- 3.40628 3.41888 3.43967 3.44744 3.47387 Alpha virt. eigenvalues -- 3.49560 3.51069 3.52601 3.54720 3.55459 Alpha virt. eigenvalues -- 3.55914 3.58778 3.60680 3.60854 3.63597 Alpha virt. eigenvalues -- 3.65347 3.65859 3.69921 3.72937 3.73957 Alpha virt. eigenvalues -- 3.80084 3.81726 3.85862 3.90923 3.93751 Alpha virt. eigenvalues -- 4.18907 4.19690 4.21180 4.23220 4.23782 Alpha virt. eigenvalues -- 4.27791 4.31061 4.39677 4.41639 4.42237 Alpha virt. eigenvalues -- 4.46370 5.97231 6.40395 6.43808 6.49437 Alpha virt. eigenvalues -- 9.10155 9.10300 9.23275 9.27074 9.46467 Alpha virt. eigenvalues -- 11.54711 11.66563 11.74035 23.85180 23.89529 Alpha virt. eigenvalues -- 23.96527 23.99479 24.01474 24.04329 66.89346 Alpha virt. eigenvalues -- 141.47465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761114 0.238880 0.014401 -0.053581 0.042167 -0.024124 2 Si 0.238880 11.528385 0.297800 -0.063618 -0.042649 0.001731 3 C 0.014401 0.297800 5.728540 0.093424 -0.067363 0.012169 4 C -0.053581 -0.063618 0.093424 5.300866 0.125344 -0.032598 5 C 0.042167 -0.042649 -0.067363 0.125344 5.383206 0.399092 6 H -0.024124 0.001731 0.012169 -0.032598 0.399092 0.608664 7 H -0.081670 0.018576 -0.009795 -0.049533 0.463849 -0.040374 8 H -0.008244 0.014283 -0.070009 0.453405 -0.054509 -0.008770 9 H 0.018777 0.003700 -0.018874 0.396397 -0.042623 -0.000695 10 H -0.015236 -0.006662 0.400879 -0.056310 0.020252 -0.000147 11 H 0.000935 -0.034163 0.383707 -0.018278 0.013611 -0.000185 12 F 0.049238 0.290188 0.017314 -0.008230 -0.025309 -0.000070 13 C -0.029881 0.267986 -0.077186 0.070937 -0.017016 -0.000999 14 C 0.042779 -0.112084 -0.003532 0.004097 -0.016802 -0.000151 15 H -0.001400 -0.003291 -0.000672 -0.000440 -0.000459 0.000001 16 H 0.000534 0.006971 0.000725 0.000308 -0.000065 -0.000000 17 H -0.005019 0.000317 -0.001985 -0.000525 0.002000 0.000007 18 H -0.000526 -0.031096 -0.010891 0.000989 0.001542 0.000008 19 H -0.000877 0.000980 0.007438 -0.006289 -0.001762 0.000031 20 H 0.396499 -0.029331 -0.001301 0.014174 -0.015675 -0.001316 21 H 0.373956 -0.010495 -0.014269 0.013334 -0.035456 -0.012366 7 8 9 10 11 12 1 C -0.081670 -0.008244 0.018777 -0.015236 0.000935 0.049238 2 Si 0.018576 0.014283 0.003700 -0.006662 -0.034163 0.290188 3 C -0.009795 -0.070009 -0.018874 0.400879 0.383707 0.017314 4 C -0.049533 0.453405 0.396397 -0.056310 -0.018278 -0.008230 5 C 0.463849 -0.054509 -0.042623 0.020252 0.013611 -0.025309 6 H -0.040374 -0.008770 -0.000695 -0.000147 -0.000185 -0.000070 7 H 0.588014 0.007966 -0.007831 0.000811 -0.000245 -0.000650 8 H 0.007966 0.604623 -0.040374 0.007614 -0.010802 -0.000154 9 H -0.007831 -0.040374 0.604964 -0.011539 -0.000668 -0.000045 10 H 0.000811 0.007614 -0.011539 0.563033 -0.030103 -0.001549 11 H -0.000245 -0.010802 -0.000668 -0.030103 0.575125 0.000670 12 F -0.000650 -0.000154 -0.000045 -0.001549 0.000670 9.253132 13 C 0.000837 -0.001125 -0.001455 -0.001261 0.001464 -0.023623 14 C -0.000691 -0.000119 0.000349 -0.001715 0.002811 -0.019748 15 H 0.000003 0.000003 0.000000 0.000006 0.000006 0.003234 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000240 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000525 18 H 0.000003 0.000057 -0.000001 0.000029 0.001407 -0.003730 19 H 0.000000 0.000170 0.000022 0.000037 0.000435 0.002368 20 H -0.008446 -0.000139 -0.000178 0.000020 0.000007 -0.002605 21 H 0.007514 0.001013 -0.000133 -0.000136 -0.000176 0.000632 13 14 15 16 17 18 1 C -0.029881 0.042779 -0.001400 0.000534 -0.005019 -0.000526 2 Si 0.267986 -0.112084 -0.003291 0.006971 0.000317 -0.031096 3 C -0.077186 -0.003532 -0.000672 0.000725 -0.001985 -0.010891 4 C 0.070937 0.004097 -0.000440 0.000308 -0.000525 0.000989 5 C -0.017016 -0.016802 -0.000459 -0.000065 0.002000 0.001542 6 H -0.000999 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001125 -0.000119 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001261 -0.001715 0.000006 0.000004 0.000001 0.000029 11 H 0.001464 0.002811 0.000006 -0.000015 0.000015 0.001407 12 F -0.023623 -0.019748 0.003234 -0.000240 -0.000525 -0.003730 13 C 5.538266 0.072463 -0.068938 -0.028471 -0.046107 0.413384 14 C 0.072463 5.338746 0.445248 0.396097 0.415398 -0.027182 15 H -0.068938 0.445248 0.548363 -0.032088 -0.031465 -0.005054 16 H -0.028471 0.396097 -0.032088 0.587091 -0.032080 -0.007383 17 H -0.046107 0.415398 -0.031465 -0.032080 0.576653 0.007505 18 H 0.413384 -0.027182 -0.005054 -0.007383 0.007505 0.572386 19 H 0.378005 -0.039343 0.007412 -0.007905 -0.005876 -0.035173 20 H -0.004193 0.002005 0.000071 0.000008 -0.000204 -0.000100 21 H 0.009867 -0.002943 0.000086 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000877 0.396499 0.373956 2 Si 0.000980 -0.029331 -0.010495 3 C 0.007438 -0.001301 -0.014269 4 C -0.006289 0.014174 0.013334 5 C -0.001762 -0.015675 -0.035456 6 H 0.000031 -0.001316 -0.012366 7 H 0.000000 -0.008446 0.007514 8 H 0.000170 -0.000139 0.001013 9 H 0.000022 -0.000178 -0.000133 10 H 0.000037 0.000020 -0.000136 11 H 0.000435 0.000007 -0.000176 12 F 0.002368 -0.002605 0.000632 13 C 0.378005 -0.004193 0.009867 14 C -0.039343 0.002005 -0.002943 15 H 0.007412 0.000071 0.000086 16 H -0.007905 0.000008 -0.000100 17 H -0.005876 -0.000204 0.000594 18 H -0.035173 -0.000100 -0.000046 19 H 0.579469 0.000100 -0.000070 20 H 0.000100 0.561026 -0.031844 21 H -0.000070 -0.031844 0.578062 Mulliken charges: 1 1 C -0.718723 2 Si 1.663590 3 C -0.680521 4 C -0.183874 5 C -0.131376 6 H 0.100092 7 H 0.111657 8 H 0.105104 9 H 0.100207 10 H 0.131972 11 H 0.114443 12 F -0.530297 13 C -0.452952 14 C -0.495682 15 H 0.139372 16 H 0.116609 17 H 0.121280 18 H 0.123870 19 H 0.120827 20 H 0.121424 21 H 0.122978 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474320 2 Si 1.663590 3 C -0.434106 4 C 0.021437 5 C 0.080374 12 F -0.530297 13 C -0.208255 14 C -0.118422 APT charges: 1 1 C -0.294203 2 Si 1.581264 3 C -0.291154 4 C 0.115291 5 C 0.120528 6 H -0.059663 7 H -0.039966 8 H -0.044879 9 H -0.054513 10 H -0.019766 11 H -0.002921 12 F -0.695607 13 C -0.276838 14 C 0.091113 15 H -0.008187 16 H -0.046939 17 H -0.014453 18 H -0.026125 19 H -0.013792 20 H -0.008655 21 H -0.010534 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313392 2 Si 1.581264 3 C -0.313841 4 C 0.015898 5 C 0.020899 12 F -0.695607 13 C -0.316755 14 C 0.021534 Electronic spatial extent (au): = 1312.7801 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3863 Y= 0.5012 Z= -1.7655 Tot= 1.8755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2444 YY= -57.9149 ZZ= -60.6736 XY= 0.3230 XZ= -1.9335 YZ= 1.3320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3666 YY= 0.6961 ZZ= -2.0627 XY= 0.3230 XZ= -1.9335 YZ= 1.3320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2641 YYY= -6.4603 ZZZ= 5.0035 XYY= 2.0885 XXY= -3.3620 XXZ= 4.5011 XZZ= -1.2974 YZZ= 2.0422 YYZ= 3.1049 XYZ= 2.4274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.3983 YYYY= -363.3498 ZZZZ= -288.9774 XXXY= -7.7440 XXXZ= 4.1893 YYYX= -6.3642 YYYZ= -8.9154 ZZZX= 2.3206 ZZZY= -3.1320 XXYY= -256.3869 XXZZ= -242.3019 YYZZ= -107.1606 XXYZ= -4.9262 YYXZ= 1.6908 ZZXY= 1.3093 N-N= 4.849378988863D+02 E-N=-2.446225169451D+03 KE= 6.240394331484D+02 Exact polarizability: 108.113 0.759 88.489 -0.615 2.809 80.894 Approx polarizability: 132.905 -0.482 124.739 -0.177 0.467 122.081 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030291 0.000041109 0.000009607 2 14 0.000021318 -0.000038502 0.000070620 3 6 -0.000001996 -0.000020617 -0.000011875 4 6 -0.000056068 -0.000012104 -0.000056741 5 6 -0.000101373 0.000056039 0.000042172 6 1 0.000034655 0.000007661 -0.000070351 7 1 0.000065918 -0.000055246 0.000006781 8 1 0.000050053 0.000017069 0.000010763 9 1 0.000002430 -0.000009871 0.000051771 10 1 0.000000152 0.000014287 0.000011093 11 1 0.000004153 0.000012946 -0.000011983 12 9 -0.000016551 0.000003110 -0.000026397 13 6 0.000209454 -0.000240076 0.000097997 14 6 0.000476306 -0.000763947 0.000290907 15 1 -0.000856656 0.000196000 0.000338532 16 1 -0.000466422 0.000672267 -0.000720201 17 1 0.000673333 0.000165164 -0.000045875 18 1 -0.000077787 -0.000056288 -0.000009693 19 1 0.000045364 0.000048927 0.000020782 20 1 -0.000009180 -0.000021118 0.000020873 21 1 -0.000027394 -0.000016810 -0.000018783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856656 RMS 0.000240155 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 44 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9391570885 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000044 0.000077 -0.000033 Rot= 1.000000 -0.000004 -0.000008 -0.000016 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034842047 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51591968D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.16D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-13 4.97D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64791 -10.17197 -10.17099 -10.16599 Alpha occ. eigenvalues -- -10.16082 -10.15278 -10.15260 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16482 -0.80773 -0.76044 Alpha occ. eigenvalues -- -0.71202 -0.65208 -0.62027 -0.57003 -0.51463 Alpha occ. eigenvalues -- -0.47205 -0.46757 -0.44907 -0.44096 -0.43054 Alpha occ. eigenvalues -- -0.41336 -0.40929 -0.39067 -0.37107 -0.36574 Alpha occ. eigenvalues -- -0.35549 -0.35466 -0.34011 -0.33072 -0.28825 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01889 0.03330 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05092 0.05545 0.05893 Alpha virt. eigenvalues -- 0.06269 0.07222 0.08215 0.08563 0.08830 Alpha virt. eigenvalues -- 0.09916 0.10347 0.10761 0.11367 0.11573 Alpha virt. eigenvalues -- 0.11923 0.12460 0.12821 0.13471 0.14438 Alpha virt. eigenvalues -- 0.14672 0.15238 0.15687 0.16234 0.16392 Alpha virt. eigenvalues -- 0.17193 0.18164 0.20084 0.20517 0.20807 Alpha virt. eigenvalues -- 0.21169 0.22858 0.22943 0.24351 0.24934 Alpha virt. eigenvalues -- 0.25718 0.26260 0.26751 0.28077 0.29521 Alpha virt. eigenvalues -- 0.30328 0.30510 0.30928 0.32904 0.33451 Alpha virt. eigenvalues -- 0.33970 0.35512 0.36216 0.36943 0.37660 Alpha virt. eigenvalues -- 0.39793 0.41188 0.42064 0.42217 0.43504 Alpha virt. eigenvalues -- 0.44425 0.46180 0.46700 0.47211 0.48909 Alpha virt. eigenvalues -- 0.51188 0.51321 0.52134 0.54717 0.55202 Alpha virt. eigenvalues -- 0.55744 0.57294 0.58145 0.60238 0.60972 Alpha virt. eigenvalues -- 0.62170 0.62995 0.63682 0.63875 0.65081 Alpha virt. eigenvalues -- 0.66339 0.67101 0.67335 0.70551 0.70843 Alpha virt. eigenvalues -- 0.71889 0.72304 0.73408 0.74241 0.75141 Alpha virt. eigenvalues -- 0.75442 0.76408 0.77449 0.80264 0.80934 Alpha virt. eigenvalues -- 0.83223 0.85833 0.86590 0.88217 0.89265 Alpha virt. eigenvalues -- 0.92241 0.94086 0.95544 0.97465 0.98429 Alpha virt. eigenvalues -- 1.04000 1.05353 1.06671 1.08548 1.09070 Alpha virt. eigenvalues -- 1.13118 1.14708 1.15508 1.18227 1.18936 Alpha virt. eigenvalues -- 1.23308 1.23883 1.25466 1.27051 1.28436 Alpha virt. eigenvalues -- 1.29359 1.31090 1.32948 1.35472 1.36875 Alpha virt. eigenvalues -- 1.38140 1.38560 1.39941 1.43553 1.44085 Alpha virt. eigenvalues -- 1.46157 1.47727 1.48744 1.50999 1.52500 Alpha virt. eigenvalues -- 1.57095 1.65118 1.68291 1.69477 1.72986 Alpha virt. eigenvalues -- 1.73750 1.77935 1.80037 1.80510 1.82412 Alpha virt. eigenvalues -- 1.84302 1.86693 1.87259 1.88323 1.89890 Alpha virt. eigenvalues -- 1.91700 1.93571 1.98053 1.99805 2.02076 Alpha virt. eigenvalues -- 2.02902 2.07620 2.09219 2.12031 2.14072 Alpha virt. eigenvalues -- 2.16117 2.18096 2.19732 2.21557 2.22837 Alpha virt. eigenvalues -- 2.23715 2.25745 2.27136 2.28537 2.30703 Alpha virt. eigenvalues -- 2.32613 2.33651 2.35019 2.37563 2.38638 Alpha virt. eigenvalues -- 2.39559 2.42691 2.43784 2.46161 2.47556 Alpha virt. eigenvalues -- 2.51785 2.56406 2.57248 2.60892 2.64494 Alpha virt. eigenvalues -- 2.70379 2.73788 2.75534 2.76792 2.78115 Alpha virt. eigenvalues -- 2.80061 2.80943 2.81511 2.83470 2.84857 Alpha virt. eigenvalues -- 2.87137 2.90121 2.91208 2.98232 3.03603 Alpha virt. eigenvalues -- 3.12052 3.20646 3.21789 3.23648 3.26774 Alpha virt. eigenvalues -- 3.27654 3.28688 3.29375 3.32922 3.35976 Alpha virt. eigenvalues -- 3.40558 3.41882 3.44074 3.44719 3.47437 Alpha virt. eigenvalues -- 3.49572 3.51088 3.52604 3.54721 3.55499 Alpha virt. eigenvalues -- 3.55916 3.58773 3.60679 3.60853 3.63610 Alpha virt. eigenvalues -- 3.65350 3.65866 3.69917 3.72958 3.73956 Alpha virt. eigenvalues -- 3.80089 3.81738 3.85870 3.90931 3.93740 Alpha virt. eigenvalues -- 4.18897 4.19732 4.21100 4.23086 4.23967 Alpha virt. eigenvalues -- 4.27820 4.31127 4.39668 4.41639 4.42184 Alpha virt. eigenvalues -- 4.46349 5.97224 6.40387 6.43806 6.49433 Alpha virt. eigenvalues -- 9.10148 9.10292 9.23266 9.27063 9.46465 Alpha virt. eigenvalues -- 11.54714 11.66556 11.74045 23.85185 23.89535 Alpha virt. eigenvalues -- 23.96524 23.99479 24.01469 24.04321 66.89342 Alpha virt. eigenvalues -- 141.47456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761110 0.238603 0.013935 -0.053850 0.042332 -0.024269 2 Si 0.238603 11.530183 0.297640 -0.062919 -0.043002 0.001746 3 C 0.013935 0.297640 5.730624 0.092190 -0.066599 0.012147 4 C -0.053850 -0.062919 0.092190 5.301315 0.125345 -0.032631 5 C 0.042332 -0.043002 -0.066599 0.125345 5.383114 0.399205 6 H -0.024269 0.001746 0.012147 -0.032631 0.399205 0.608616 7 H -0.081833 0.018669 -0.009839 -0.049538 0.463885 -0.040243 8 H -0.008228 0.014337 -0.070040 0.453390 -0.054585 -0.008768 9 H 0.018772 0.003635 -0.018890 0.396432 -0.042619 -0.000703 10 H -0.015252 -0.006519 0.400742 -0.056259 0.020168 -0.000147 11 H 0.000975 -0.034264 0.383686 -0.018221 0.013590 -0.000186 12 F 0.049249 0.290743 0.017298 -0.008149 -0.025430 -0.000069 13 C -0.030230 0.267997 -0.077600 0.071099 -0.017231 -0.000997 14 C 0.043274 -0.113409 -0.003930 0.004156 -0.016751 -0.000152 15 H -0.001493 -0.002403 -0.000569 -0.000476 -0.000476 0.000001 16 H 0.000464 0.007164 0.000733 0.000305 -0.000087 -0.000000 17 H -0.005022 -0.000094 -0.002018 -0.000454 0.001924 0.000007 18 H -0.000468 -0.031764 -0.010951 0.001079 0.001513 0.000008 19 H -0.000920 0.001702 0.007555 -0.006378 -0.001774 0.000031 20 H 0.396420 -0.029263 -0.001267 0.014129 -0.015651 -0.001320 21 H 0.374046 -0.010503 -0.014319 0.013423 -0.035443 -0.012370 7 8 9 10 11 12 1 C -0.081833 -0.008228 0.018772 -0.015252 0.000975 0.049249 2 Si 0.018669 0.014337 0.003635 -0.006519 -0.034264 0.290743 3 C -0.009839 -0.070040 -0.018890 0.400742 0.383686 0.017298 4 C -0.049538 0.453390 0.396432 -0.056259 -0.018221 -0.008149 5 C 0.463885 -0.054585 -0.042619 0.020168 0.013590 -0.025430 6 H -0.040243 -0.008768 -0.000703 -0.000147 -0.000186 -0.000069 7 H 0.588015 0.007967 -0.007837 0.000816 -0.000246 -0.000652 8 H 0.007967 0.604620 -0.040289 0.007614 -0.010809 -0.000155 9 H -0.007837 -0.040289 0.604935 -0.011541 -0.000671 -0.000046 10 H 0.000816 0.007614 -0.011541 0.563052 -0.030075 -0.001545 11 H -0.000246 -0.010809 -0.000671 -0.030075 0.575116 0.000669 12 F -0.000652 -0.000155 -0.000046 -0.001545 0.000669 9.253270 13 C 0.000842 -0.001131 -0.001451 -0.001257 0.001471 -0.023382 14 C -0.000693 -0.000124 0.000347 -0.001714 0.002835 -0.020623 15 H 0.000004 0.000003 0.000000 0.000006 0.000005 0.003361 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000229 17 H 0.000006 0.000009 0.000000 0.000001 0.000015 -0.000492 18 H 0.000003 0.000057 -0.000001 0.000029 0.001410 -0.003715 19 H 0.000001 0.000172 0.000022 0.000037 0.000430 0.002365 20 H -0.008455 -0.000140 -0.000179 0.000020 0.000007 -0.002595 21 H 0.007511 0.001011 -0.000135 -0.000136 -0.000177 0.000628 13 14 15 16 17 18 1 C -0.030230 0.043274 -0.001493 0.000464 -0.005022 -0.000468 2 Si 0.267997 -0.113409 -0.002403 0.007164 -0.000094 -0.031764 3 C -0.077600 -0.003930 -0.000569 0.000733 -0.002018 -0.010951 4 C 0.071099 0.004156 -0.000476 0.000305 -0.000454 0.001079 5 C -0.017231 -0.016751 -0.000476 -0.000087 0.001924 0.001513 6 H -0.000997 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000842 -0.000693 0.000004 -0.000000 0.000006 0.000003 8 H -0.001131 -0.000124 0.000003 -0.000001 0.000009 0.000057 9 H -0.001451 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001257 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001471 0.002835 0.000005 -0.000015 0.000015 0.001410 12 F -0.023382 -0.020623 0.003361 -0.000229 -0.000492 -0.003715 13 C 5.537533 0.073116 -0.069714 -0.029060 -0.045485 0.413424 14 C 0.073116 5.340127 0.444648 0.396420 0.415893 -0.026347 15 H -0.069714 0.444648 0.547614 -0.030235 -0.032059 -0.005136 16 H -0.029060 0.396420 -0.030235 0.586751 -0.033430 -0.007494 17 H -0.045485 0.415893 -0.032059 -0.033430 0.577639 0.007472 18 H 0.413424 -0.026347 -0.005136 -0.007494 0.007472 0.572111 19 H 0.377797 -0.039931 0.007436 -0.007744 -0.005891 -0.035254 20 H -0.004154 0.001938 0.000074 0.000009 -0.000202 -0.000100 21 H 0.009776 -0.002883 0.000087 -0.000101 0.000592 -0.000046 19 20 21 1 C -0.000920 0.396420 0.374046 2 Si 0.001702 -0.029263 -0.010503 3 C 0.007555 -0.001267 -0.014319 4 C -0.006378 0.014129 0.013423 5 C -0.001774 -0.015651 -0.035443 6 H 0.000031 -0.001320 -0.012370 7 H 0.000001 -0.008455 0.007511 8 H 0.000172 -0.000140 0.001011 9 H 0.000022 -0.000179 -0.000135 10 H 0.000037 0.000020 -0.000136 11 H 0.000430 0.000007 -0.000177 12 F 0.002365 -0.002595 0.000628 13 C 0.377797 -0.004154 0.009776 14 C -0.039931 0.001938 -0.002883 15 H 0.007436 0.000074 0.000087 16 H -0.007744 0.000009 -0.000101 17 H -0.005891 -0.000202 0.000592 18 H -0.035254 -0.000100 -0.000046 19 H 0.579786 0.000100 -0.000063 20 H 0.000100 0.561086 -0.031786 21 H -0.000063 -0.031786 0.577903 Mulliken charges: 1 1 C -0.717615 2 Si 1.661722 3 C -0.680525 4 C -0.183988 5 C -0.131425 6 H 0.100095 7 H 0.111618 8 H 0.105089 9 H 0.100217 10 H 0.131954 11 H 0.114456 12 F -0.530500 13 C -0.451363 14 C -0.496195 15 H 0.139322 16 H 0.116546 17 H 0.121587 18 H 0.124171 19 H 0.120521 20 H 0.121329 21 H 0.122985 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473301 2 Si 1.661722 3 C -0.434115 4 C 0.021318 5 C 0.080288 12 F -0.530500 13 C -0.206671 14 C -0.118740 APT charges: 1 1 C -0.294144 2 Si 1.581052 3 C -0.291223 4 C 0.115237 5 C 0.120399 6 H -0.059561 7 H -0.039886 8 H -0.044825 9 H -0.054451 10 H -0.019786 11 H -0.002908 12 F -0.695692 13 C -0.276789 14 C 0.091125 15 H -0.007070 16 H -0.046549 17 H -0.015879 18 H -0.026008 19 H -0.013883 20 H -0.008669 21 H -0.010489 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313302 2 Si 1.581052 3 C -0.313917 4 C 0.015961 5 C 0.020952 12 F -0.695692 13 C -0.316681 14 C 0.021627 Electronic spatial extent (au): = 1312.7266 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3893 Y= 0.5074 Z= -1.7683 Tot= 1.8804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3039 YY= -57.9104 ZZ= -60.6394 XY= 0.3669 XZ= -1.9579 YZ= 1.3170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3140 YY= 0.7075 ZZ= -2.0215 XY= 0.3669 XZ= -1.9579 YZ= 1.3170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9119 YYY= -6.4750 ZZZ= 4.9823 XYY= 2.1519 XXY= -3.1792 XXZ= 4.3843 XZZ= -1.1726 YZZ= 2.0733 YYZ= 3.0859 XYZ= 2.3831 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.4670 YYYY= -363.4296 ZZZZ= -288.9775 XXXY= -7.0530 XXXZ= 3.7470 YYYX= -6.3857 YYYZ= -8.9185 ZZZX= 2.2189 ZZZY= -3.1566 XXYY= -256.0955 XXZZ= -241.8968 YYZZ= -107.1508 XXYZ= -5.1884 YYXZ= 1.6500 ZZXY= 1.4071 N-N= 4.849391570885D+02 E-N=-2.446227395977D+03 KE= 6.240393348771D+02 Exact polarizability: 108.040 0.800 88.532 -0.652 2.803 80.906 Approx polarizability: 132.792 -0.409 124.816 -0.242 0.454 122.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030700 -0.000042275 -0.000009211 2 14 -0.000021232 0.000037600 -0.000070950 3 6 0.000002280 0.000021027 0.000010103 4 6 0.000056865 0.000011634 0.000057150 5 6 0.000100139 -0.000056667 -0.000041984 6 1 -0.000034947 -0.000009111 0.000071016 7 1 -0.000066032 0.000053590 -0.000007451 8 1 -0.000049611 -0.000016719 -0.000011689 9 1 -0.000002448 0.000008736 -0.000052853 10 1 0.000000402 -0.000015591 -0.000012201 11 1 -0.000003156 -0.000012809 0.000010510 12 9 0.000016490 -0.000003903 0.000026042 13 6 -0.000210821 0.000240240 -0.000097800 14 6 -0.000461688 0.000763912 -0.000289574 15 1 0.000851535 -0.000191650 -0.000342988 16 1 0.000457150 -0.000669299 0.000724399 17 1 -0.000672737 -0.000166576 0.000049194 18 1 0.000078465 0.000057941 0.000009132 19 1 -0.000044937 -0.000047667 -0.000021155 20 1 0.000008305 0.000020532 -0.000019330 21 1 0.000026678 0.000017055 0.000019640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851535 RMS 0.000239236 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 44 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9239802164 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.17D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000018 0.000040 0.000018 Rot= 1.000000 -0.000006 0.000011 -0.000002 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034796476 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52600866D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.24D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.93D-07 4.63D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.46D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-13 5.01D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.34D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64789 -10.17288 -10.17143 -10.16591 Alpha occ. eigenvalues -- -10.15987 -10.15298 -10.15272 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16479 -0.80762 -0.76070 Alpha occ. eigenvalues -- -0.71193 -0.65197 -0.62077 -0.56934 -0.51470 Alpha occ. eigenvalues -- -0.47207 -0.46740 -0.44967 -0.44087 -0.43038 Alpha occ. eigenvalues -- -0.41322 -0.40901 -0.39076 -0.37091 -0.36567 Alpha occ. eigenvalues -- -0.35605 -0.35484 -0.34025 -0.33013 -0.28827 Alpha occ. eigenvalues -- -0.28376 Alpha virt. eigenvalues -- -0.00747 0.00507 0.01397 0.01879 0.03321 Alpha virt. eigenvalues -- 0.03651 0.04071 0.05101 0.05545 0.05897 Alpha virt. eigenvalues -- 0.06263 0.07220 0.08215 0.08563 0.08835 Alpha virt. eigenvalues -- 0.09905 0.10341 0.10758 0.11361 0.11567 Alpha virt. eigenvalues -- 0.11924 0.12453 0.12824 0.13471 0.14425 Alpha virt. eigenvalues -- 0.14666 0.15236 0.15684 0.16235 0.16396 Alpha virt. eigenvalues -- 0.17215 0.18178 0.20074 0.20539 0.20793 Alpha virt. eigenvalues -- 0.21154 0.22840 0.22951 0.24345 0.24930 Alpha virt. eigenvalues -- 0.25712 0.26221 0.26769 0.28085 0.29502 Alpha virt. eigenvalues -- 0.30306 0.30513 0.30931 0.32883 0.33447 Alpha virt. eigenvalues -- 0.33959 0.35519 0.36197 0.36938 0.37649 Alpha virt. eigenvalues -- 0.39793 0.41169 0.42064 0.42249 0.43502 Alpha virt. eigenvalues -- 0.44430 0.46192 0.46708 0.47200 0.48897 Alpha virt. eigenvalues -- 0.51209 0.51342 0.52120 0.54735 0.55186 Alpha virt. eigenvalues -- 0.55725 0.57292 0.58168 0.60241 0.60992 Alpha virt. eigenvalues -- 0.62150 0.63030 0.63668 0.63824 0.65074 Alpha virt. eigenvalues -- 0.66330 0.67085 0.67343 0.70500 0.70767 Alpha virt. eigenvalues -- 0.71840 0.72177 0.73390 0.74217 0.75104 Alpha virt. eigenvalues -- 0.75530 0.76479 0.77433 0.80262 0.80940 Alpha virt. eigenvalues -- 0.83199 0.85845 0.86585 0.88221 0.89260 Alpha virt. eigenvalues -- 0.92219 0.94082 0.95526 0.97454 0.98414 Alpha virt. eigenvalues -- 1.03989 1.05343 1.06651 1.08560 1.09051 Alpha virt. eigenvalues -- 1.13117 1.14697 1.15533 1.18228 1.18937 Alpha virt. eigenvalues -- 1.23338 1.23903 1.25440 1.27054 1.28453 Alpha virt. eigenvalues -- 1.29380 1.31077 1.32945 1.35480 1.36871 Alpha virt. eigenvalues -- 1.38137 1.38572 1.39965 1.43551 1.44074 Alpha virt. eigenvalues -- 1.46135 1.47676 1.48670 1.51030 1.52504 Alpha virt. eigenvalues -- 1.57107 1.65279 1.68221 1.69460 1.72970 Alpha virt. eigenvalues -- 1.73807 1.77896 1.79960 1.80548 1.82267 Alpha virt. eigenvalues -- 1.84241 1.86639 1.87234 1.88332 1.89814 Alpha virt. eigenvalues -- 1.91692 1.93565 1.98146 1.99967 2.02040 Alpha virt. eigenvalues -- 2.02941 2.07585 2.09087 2.12045 2.14073 Alpha virt. eigenvalues -- 2.16247 2.18145 2.19607 2.21404 2.22802 Alpha virt. eigenvalues -- 2.23645 2.25688 2.27100 2.28520 2.30472 Alpha virt. eigenvalues -- 2.32926 2.33871 2.34764 2.37670 2.38552 Alpha virt. eigenvalues -- 2.39200 2.42520 2.43780 2.46556 2.47384 Alpha virt. eigenvalues -- 2.51577 2.56347 2.57074 2.60850 2.64467 Alpha virt. eigenvalues -- 2.70449 2.73797 2.75507 2.76760 2.78108 Alpha virt. eigenvalues -- 2.79990 2.80951 2.81530 2.83457 2.84807 Alpha virt. eigenvalues -- 2.87082 2.90064 2.91143 2.98180 3.03626 Alpha virt. eigenvalues -- 3.12027 3.20558 3.21792 3.23809 3.26771 Alpha virt. eigenvalues -- 3.27664 3.28727 3.29478 3.32828 3.35950 Alpha virt. eigenvalues -- 3.40552 3.41871 3.44015 3.44738 3.47436 Alpha virt. eigenvalues -- 3.49564 3.51081 3.52530 3.54736 3.55427 Alpha virt. eigenvalues -- 3.55958 3.58788 3.60659 3.60840 3.63581 Alpha virt. eigenvalues -- 3.65326 3.65883 3.69942 3.72980 3.74019 Alpha virt. eigenvalues -- 3.80075 3.81729 3.85962 3.90923 3.93758 Alpha virt. eigenvalues -- 4.18405 4.19985 4.21391 4.23191 4.24189 Alpha virt. eigenvalues -- 4.27522 4.30506 4.39586 4.41728 4.41895 Alpha virt. eigenvalues -- 4.46359 5.97221 6.40389 6.43805 6.49434 Alpha virt. eigenvalues -- 9.10150 9.10296 9.23267 9.27072 9.46464 Alpha virt. eigenvalues -- 11.54714 11.66547 11.74034 23.84900 23.90082 Alpha virt. eigenvalues -- 23.96299 23.99300 24.01650 24.04090 66.89341 Alpha virt. eigenvalues -- 141.47451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.763567 0.238125 0.013531 -0.051743 0.039229 -0.024071 2 Si 0.238125 11.528957 0.297607 -0.063405 -0.042367 0.001690 3 C 0.013531 0.297607 5.731234 0.089714 -0.065309 0.012129 4 C -0.051743 -0.063405 0.089714 5.311328 0.119630 -0.032589 5 C 0.039229 -0.042367 -0.065309 0.119630 5.390778 0.398908 6 H -0.024071 0.001690 0.012129 -0.032589 0.398908 0.608422 7 H -0.082063 0.018727 -0.009763 -0.050026 0.463998 -0.040219 8 H -0.008097 0.014409 -0.070572 0.453719 -0.055433 -0.008763 9 H 0.018698 0.003717 -0.018917 0.395831 -0.042517 -0.000697 10 H -0.015236 -0.006614 0.400639 -0.056154 0.020120 -0.000148 11 H 0.000926 -0.034091 0.383877 -0.018535 0.013690 -0.000185 12 F 0.049255 0.290507 0.017347 -0.008253 -0.025357 -0.000070 13 C -0.029600 0.268915 -0.077460 0.071088 -0.017291 -0.000987 14 C 0.043085 -0.112754 -0.003824 0.004333 -0.016932 -0.000150 15 H -0.001442 -0.002900 -0.000625 -0.000457 -0.000465 0.000001 16 H 0.000501 0.007070 0.000722 0.000310 -0.000079 -0.000000 17 H -0.005053 0.000147 -0.001985 -0.000506 0.001981 0.000007 18 H -0.000524 -0.031269 -0.010879 0.000988 0.001549 0.000008 19 H -0.000867 0.001187 0.007489 -0.006348 -0.001737 0.000031 20 H 0.396541 -0.029355 -0.001313 0.014249 -0.015805 -0.001319 21 H 0.373731 -0.010310 -0.014250 0.013192 -0.035344 -0.012365 7 8 9 10 11 12 1 C -0.082063 -0.008097 0.018698 -0.015236 0.000926 0.049255 2 Si 0.018727 0.014409 0.003717 -0.006614 -0.034091 0.290507 3 C -0.009763 -0.070572 -0.018917 0.400639 0.383877 0.017347 4 C -0.050026 0.453719 0.395831 -0.056154 -0.018535 -0.008253 5 C 0.463998 -0.055433 -0.042517 0.020120 0.013690 -0.025357 6 H -0.040219 -0.008763 -0.000697 -0.000148 -0.000185 -0.000070 7 H 0.588249 0.007952 -0.007826 0.000827 -0.000246 -0.000647 8 H 0.007952 0.605029 -0.040087 0.007587 -0.010805 -0.000153 9 H -0.007826 -0.040087 0.604835 -0.011538 -0.000666 -0.000046 10 H 0.000827 0.007587 -0.011538 0.563058 -0.030100 -0.001550 11 H -0.000246 -0.010805 -0.000666 -0.030100 0.575027 0.000669 12 F -0.000647 -0.000153 -0.000046 -0.001550 0.000669 9.253152 13 C 0.000818 -0.001129 -0.001451 -0.001240 0.001409 -0.023484 14 C -0.000695 -0.000111 0.000346 -0.001707 0.002812 -0.020151 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003283 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000505 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003732 19 H 0.000001 0.000174 0.000022 0.000037 0.000437 0.002357 20 H -0.008444 -0.000139 -0.000179 0.000021 0.000007 -0.002602 21 H 0.007501 0.001030 -0.000133 -0.000136 -0.000175 0.000634 13 14 15 16 17 18 1 C -0.029600 0.043085 -0.001442 0.000501 -0.005053 -0.000524 2 Si 0.268915 -0.112754 -0.002900 0.007070 0.000147 -0.031269 3 C -0.077460 -0.003824 -0.000625 0.000722 -0.001985 -0.010879 4 C 0.071088 0.004333 -0.000457 0.000310 -0.000506 0.000988 5 C -0.017291 -0.016932 -0.000465 -0.000079 0.001981 0.001549 6 H -0.000987 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000818 -0.000695 0.000003 -0.000000 0.000006 0.000003 8 H -0.001129 -0.000111 0.000003 -0.000001 0.000010 0.000057 9 H -0.001451 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001240 -0.001707 0.000006 0.000004 0.000001 0.000029 11 H 0.001409 0.002812 0.000005 -0.000015 0.000015 0.001409 12 F -0.023484 -0.020151 0.003283 -0.000234 -0.000505 -0.003732 13 C 5.531675 0.074160 -0.069246 -0.028831 -0.045695 0.414138 14 C 0.074160 5.338257 0.445048 0.396304 0.415587 -0.026769 15 H -0.069246 0.445048 0.547902 -0.031151 -0.031761 -0.005100 16 H -0.028831 0.396304 -0.031151 0.587029 -0.032744 -0.007425 17 H -0.045695 0.415587 -0.031761 -0.032744 0.577114 0.007496 18 H 0.414138 -0.026769 -0.005100 -0.007425 0.007496 0.572064 19 H 0.378647 -0.039346 0.007433 -0.007813 -0.005886 -0.035488 20 H -0.004172 0.001992 0.000072 0.000009 -0.000204 -0.000100 21 H 0.009726 -0.002934 0.000087 -0.000100 0.000596 -0.000046 19 20 21 1 C -0.000867 0.396541 0.373731 2 Si 0.001187 -0.029355 -0.010310 3 C 0.007489 -0.001313 -0.014250 4 C -0.006348 0.014249 0.013192 5 C -0.001737 -0.015805 -0.035344 6 H 0.000031 -0.001319 -0.012365 7 H 0.000001 -0.008444 0.007501 8 H 0.000174 -0.000139 0.001030 9 H 0.000022 -0.000179 -0.000133 10 H 0.000037 0.000021 -0.000136 11 H 0.000437 0.000007 -0.000175 12 F 0.002357 -0.002602 0.000634 13 C 0.378647 -0.004172 0.009726 14 C -0.039346 0.001992 -0.002934 15 H 0.007433 0.000072 0.000087 16 H -0.007813 0.000009 -0.000100 17 H -0.005886 -0.000204 0.000596 18 H -0.035488 -0.000100 -0.000046 19 H 0.579248 0.000100 -0.000059 20 H 0.000100 0.560931 -0.031789 21 H -0.000059 -0.031789 0.578057 Mulliken charges: 1 1 C -0.718496 2 Si 1.662007 3 C -0.679394 4 C -0.186365 5 C -0.131245 6 H 0.100368 7 H 0.111844 8 H 0.105320 9 H 0.100607 10 H 0.132094 11 H 0.114536 12 F -0.530423 13 C -0.449991 14 C -0.496550 15 H 0.139301 16 H 0.116445 17 H 0.121379 18 H 0.123592 19 H 0.120382 20 H 0.121499 21 H 0.123087 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473910 2 Si 1.662007 3 C -0.432764 4 C 0.019563 5 C 0.080968 12 F -0.530423 13 C -0.206017 14 C -0.119424 APT charges: 1 1 C -0.293975 2 Si 1.581146 3 C -0.291687 4 C 0.117883 5 C 0.120802 6 H -0.059445 7 H -0.040707 8 H -0.046499 9 H -0.055021 10 H -0.019955 11 H -0.002675 12 F -0.695520 13 C -0.279525 14 C 0.091857 15 H -0.007614 16 H -0.047079 17 H -0.015176 18 H -0.024982 19 H -0.012434 20 H -0.008575 21 H -0.010819 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313369 2 Si 1.581146 3 C -0.314317 4 C 0.016363 5 C 0.020651 12 F -0.695520 13 C -0.316942 14 C 0.021988 Electronic spatial extent (au): = 1312.8158 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3858 Y= 0.5011 Z= -1.7661 Tot= 1.8759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2955 YY= -57.9076 ZZ= -60.6649 XY= 0.3405 XZ= -1.9592 YZ= 1.3301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3272 YY= 0.7150 ZZ= -2.0422 XY= 0.3405 XZ= -1.9592 YZ= 1.3301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1786 YYY= -6.4925 ZZZ= 4.9916 XYY= 2.1417 XXY= -3.2967 XXZ= 4.4569 XZZ= -1.1518 YZZ= 2.0382 YYZ= 3.0872 XYZ= 2.4165 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.9169 YYYY= -363.3343 ZZZZ= -289.0806 XXXY= -7.4706 XXXZ= 3.8202 YYYX= -6.4289 YYYZ= -8.8725 ZZZX= 2.1029 ZZZY= -3.0902 XXYY= -256.2634 XXZZ= -242.2208 YYZZ= -107.1511 XXYZ= -5.0342 YYXZ= 1.6451 ZZXY= 1.3279 N-N= 4.849239802164D+02 E-N=-2.446192041230D+03 KE= 6.240347633973D+02 Exact polarizability: 108.122 0.827 88.479 -0.659 2.762 80.973 Approx polarizability: 132.901 -0.368 124.729 -0.294 0.389 122.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159245 0.000403712 -0.000528680 2 14 0.000088339 0.000024064 0.000020458 3 6 -0.000192526 -0.000132960 0.000509283 4 6 -0.000500512 0.000731151 -0.003460444 5 6 -0.000596561 -0.000474680 0.001762414 6 1 0.000020523 -0.000081746 0.000054379 7 1 0.000587659 0.000568519 -0.001847662 8 1 -0.000593329 -0.001240507 0.003617229 9 1 0.001080916 0.000492768 -0.000136622 10 1 0.000151883 0.000273510 -0.000355565 11 1 0.000018951 -0.000127288 -0.000160143 12 9 -0.000006094 -0.000001211 -0.000007559 13 6 -0.000006343 0.001610500 0.003063196 14 6 0.000175083 -0.000137701 -0.000364461 15 1 0.000080482 -0.000058105 0.000221360 16 1 -0.000237916 0.000027089 0.000178800 17 1 -0.000042888 0.000173170 -0.000010791 18 1 0.000862776 -0.002439465 0.000029322 19 1 -0.000868539 0.000816302 -0.003129385 20 1 -0.000018562 -0.000015912 -0.000047421 21 1 -0.000162585 -0.000411208 0.000592289 ------------------------------------------------------------------- Cartesian Forces: Max 0.003617229 RMS 0.001045023 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 45 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9538803665 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000018 -0.000040 -0.000018 Rot= 1.000000 0.000006 -0.000011 0.000002 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034796239 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50725194D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.81D-07 4.50D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.38D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-13 4.82D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.23D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64785 -10.17107 -10.17055 -10.16606 Alpha occ. eigenvalues -- -10.16174 -10.15262 -10.15248 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16476 -0.80787 -0.76018 Alpha occ. eigenvalues -- -0.71214 -0.65223 -0.61977 -0.57080 -0.51450 Alpha occ. eigenvalues -- -0.47207 -0.46762 -0.44882 -0.44094 -0.43067 Alpha occ. eigenvalues -- -0.41338 -0.40907 -0.39098 -0.37111 -0.36561 Alpha occ. eigenvalues -- -0.35526 -0.35457 -0.33992 -0.33125 -0.28828 Alpha occ. eigenvalues -- -0.28368 Alpha virt. eigenvalues -- -0.00751 0.00511 0.01397 0.01901 0.03330 Alpha virt. eigenvalues -- 0.03662 0.04073 0.05086 0.05550 0.05891 Alpha virt. eigenvalues -- 0.06268 0.07216 0.08214 0.08564 0.08831 Alpha virt. eigenvalues -- 0.09918 0.10352 0.10765 0.11364 0.11572 Alpha virt. eigenvalues -- 0.11922 0.12482 0.12822 0.13474 0.14448 Alpha virt. eigenvalues -- 0.14678 0.15243 0.15688 0.16228 0.16393 Alpha virt. eigenvalues -- 0.17179 0.18158 0.20086 0.20555 0.20819 Alpha virt. eigenvalues -- 0.21167 0.22870 0.22933 0.24356 0.24932 Alpha virt. eigenvalues -- 0.25704 0.26301 0.26750 0.28077 0.29545 Alpha virt. eigenvalues -- 0.30336 0.30515 0.30927 0.32913 0.33462 Alpha virt. eigenvalues -- 0.33979 0.35534 0.36186 0.36946 0.37667 Alpha virt. eigenvalues -- 0.39800 0.41184 0.42056 0.42222 0.43500 Alpha virt. eigenvalues -- 0.44421 0.46184 0.46712 0.47231 0.48909 Alpha virt. eigenvalues -- 0.51195 0.51349 0.52144 0.54705 0.55192 Alpha virt. eigenvalues -- 0.55726 0.57299 0.58133 0.60238 0.60990 Alpha virt. eigenvalues -- 0.62154 0.62964 0.63697 0.63897 0.65072 Alpha virt. eigenvalues -- 0.66355 0.67067 0.67300 0.70574 0.70940 Alpha virt. eigenvalues -- 0.71959 0.72420 0.73446 0.74268 0.75132 Alpha virt. eigenvalues -- 0.75319 0.76388 0.77458 0.80267 0.80926 Alpha virt. eigenvalues -- 0.83244 0.85841 0.86589 0.88237 0.89285 Alpha virt. eigenvalues -- 0.92265 0.94062 0.95544 0.97477 0.98433 Alpha virt. eigenvalues -- 1.04030 1.05336 1.06683 1.08568 1.09030 Alpha virt. eigenvalues -- 1.13131 1.14741 1.15521 1.18228 1.18962 Alpha virt. eigenvalues -- 1.23298 1.23880 1.25453 1.27068 1.28430 Alpha virt. eigenvalues -- 1.29356 1.31076 1.32948 1.35472 1.36881 Alpha virt. eigenvalues -- 1.38141 1.38578 1.39949 1.43561 1.44090 Alpha virt. eigenvalues -- 1.46132 1.47692 1.48685 1.51040 1.52513 Alpha virt. eigenvalues -- 1.57142 1.64935 1.68367 1.69509 1.72955 Alpha virt. eigenvalues -- 1.73759 1.78004 1.80094 1.80531 1.82579 Alpha virt. eigenvalues -- 1.84348 1.86739 1.87321 1.88413 1.89940 Alpha virt. eigenvalues -- 1.91672 1.93561 1.97895 1.99801 2.02096 Alpha virt. eigenvalues -- 2.02878 2.07617 2.09324 2.11952 2.14060 Alpha virt. eigenvalues -- 2.16065 2.18057 2.19760 2.21692 2.22884 Alpha virt. eigenvalues -- 2.23752 2.25811 2.27183 2.28656 2.30877 Alpha virt. eigenvalues -- 2.32195 2.33473 2.35253 2.37498 2.38704 Alpha virt. eigenvalues -- 2.40038 2.42868 2.43633 2.46470 2.47228 Alpha virt. eigenvalues -- 2.52053 2.56485 2.57327 2.60956 2.64469 Alpha virt. eigenvalues -- 2.70379 2.73791 2.75577 2.76790 2.78105 Alpha virt. eigenvalues -- 2.80028 2.80942 2.81551 2.83505 2.84854 Alpha virt. eigenvalues -- 2.87139 2.90173 2.91275 2.98271 3.03575 Alpha virt. eigenvalues -- 3.12032 3.20732 3.21824 3.23606 3.26783 Alpha virt. eigenvalues -- 3.27604 3.28620 3.29445 3.32999 3.35999 Alpha virt. eigenvalues -- 3.40631 3.41897 3.44020 3.44722 3.47385 Alpha virt. eigenvalues -- 3.49566 3.51075 3.52665 3.54696 3.55530 Alpha virt. eigenvalues -- 3.55883 3.58762 3.60689 3.60880 3.63627 Alpha virt. eigenvalues -- 3.65371 3.65842 3.69898 3.72914 3.73893 Alpha virt. eigenvalues -- 3.80097 3.81736 3.85773 3.90929 3.93736 Alpha virt. eigenvalues -- 4.18668 4.19736 4.21174 4.23246 4.23568 Alpha virt. eigenvalues -- 4.28100 4.31711 4.39736 4.41551 4.42572 Alpha virt. eigenvalues -- 4.46364 5.97234 6.40392 6.43808 6.49436 Alpha virt. eigenvalues -- 9.10153 9.10296 9.23274 9.27065 9.46468 Alpha virt. eigenvalues -- 11.54711 11.66572 11.74045 23.85456 23.88964 Alpha virt. eigenvalues -- 23.96736 23.99636 24.01330 24.04613 66.89348 Alpha virt. eigenvalues -- 141.47470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.758689 0.239343 0.014800 -0.055688 0.045257 -0.024323 2 Si 0.239343 11.529581 0.297806 -0.063092 -0.043286 0.001785 3 C 0.014800 0.297806 5.727966 0.095904 -0.068649 0.012188 4 C -0.055688 -0.063092 0.095904 5.290748 0.131064 -0.032642 5 C 0.045257 -0.043286 -0.068649 0.131064 5.375535 0.399395 6 H -0.024323 0.001785 0.012188 -0.032642 0.399395 0.608855 7 H -0.081439 0.018521 -0.009874 -0.049035 0.463727 -0.040398 8 H -0.008383 0.014228 -0.069466 0.453033 -0.053632 -0.008775 9 H 0.018852 0.003615 -0.018846 0.397005 -0.042728 -0.000700 10 H -0.015252 -0.006564 0.400978 -0.056411 0.020298 -0.000146 11 H 0.000984 -0.034337 0.383517 -0.017965 0.013512 -0.000186 12 F 0.049232 0.290432 0.017263 -0.008126 -0.025384 -0.000070 13 C -0.030512 0.267103 -0.077336 0.070946 -0.016960 -0.001008 14 C 0.042978 -0.112745 -0.003641 0.003919 -0.016619 -0.000153 15 H -0.001450 -0.002802 -0.000617 -0.000458 -0.000470 0.000001 16 H 0.000498 0.007057 0.000735 0.000304 -0.000073 -0.000000 17 H -0.004990 0.000082 -0.002018 -0.000472 0.001944 0.000007 18 H -0.000470 -0.031581 -0.010962 0.001078 0.001507 0.000008 19 H -0.000931 0.001512 0.007506 -0.006320 -0.001800 0.000031 20 H 0.396378 -0.029239 -0.001255 0.014055 -0.015523 -0.001318 21 H 0.374265 -0.010685 -0.014338 0.013564 -0.035551 -0.012370 7 8 9 10 11 12 1 C -0.081439 -0.008383 0.018852 -0.015252 0.000984 0.049232 2 Si 0.018521 0.014228 0.003615 -0.006564 -0.034337 0.290432 3 C -0.009874 -0.069466 -0.018846 0.400978 0.383517 0.017263 4 C -0.049035 0.453033 0.397005 -0.056411 -0.017965 -0.008126 5 C 0.463727 -0.053632 -0.042728 0.020298 0.013512 -0.025384 6 H -0.040398 -0.008775 -0.000700 -0.000146 -0.000186 -0.000070 7 H 0.587786 0.007980 -0.007841 0.000801 -0.000245 -0.000655 8 H 0.007980 0.604245 -0.040576 0.007640 -0.010806 -0.000155 9 H -0.007841 -0.040576 0.605063 -0.011541 -0.000673 -0.000045 10 H 0.000801 0.007640 -0.011541 0.563028 -0.030078 -0.001544 11 H -0.000245 -0.010806 -0.000673 -0.030078 0.575211 0.000670 12 F -0.000655 -0.000155 -0.000045 -0.001544 0.000670 9.253250 13 C 0.000861 -0.001131 -0.001455 -0.001280 0.001527 -0.023523 14 C -0.000690 -0.000132 0.000350 -0.001722 0.002834 -0.020222 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003312 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000511 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003713 19 H 0.000000 0.000167 0.000022 0.000038 0.000429 0.002375 20 H -0.008457 -0.000141 -0.000178 0.000019 0.000007 -0.002599 21 H 0.007523 0.000994 -0.000135 -0.000136 -0.000178 0.000627 13 14 15 16 17 18 1 C -0.030512 0.042978 -0.001450 0.000498 -0.004990 -0.000470 2 Si 0.267103 -0.112745 -0.002802 0.007057 0.000082 -0.031581 3 C -0.077336 -0.003641 -0.000617 0.000735 -0.002018 -0.010962 4 C 0.070946 0.003919 -0.000458 0.000304 -0.000472 0.001078 5 C -0.016960 -0.016619 -0.000470 -0.000073 0.001944 0.001507 6 H -0.001008 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000861 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001131 -0.000132 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001280 -0.001722 0.000006 0.000004 0.000001 0.000029 11 H 0.001527 0.002834 0.000005 -0.000015 0.000015 0.001408 12 F -0.023523 -0.020222 0.003312 -0.000235 -0.000511 -0.003713 13 C 5.543997 0.071442 -0.069407 -0.028712 -0.045886 0.412670 14 C 0.071442 5.340581 0.444872 0.396253 0.415690 -0.026765 15 H -0.069407 0.444872 0.548041 -0.031159 -0.031761 -0.005089 16 H -0.028712 0.396253 -0.031159 0.586774 -0.032758 -0.007452 17 H -0.045886 0.415690 -0.031761 -0.032758 0.577165 0.007480 18 H 0.412670 -0.026765 -0.005089 -0.007452 0.007480 0.572447 19 H 0.377132 -0.039911 0.007414 -0.007836 -0.005881 -0.034937 20 H -0.004175 0.001951 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009918 -0.002895 0.000086 -0.000100 0.000591 -0.000046 19 20 21 1 C -0.000931 0.396378 0.374265 2 Si 0.001512 -0.029239 -0.010685 3 C 0.007506 -0.001255 -0.014338 4 C -0.006320 0.014055 0.013564 5 C -0.001800 -0.015523 -0.035551 6 H 0.000031 -0.001318 -0.012370 7 H 0.000000 -0.008457 0.007523 8 H 0.000167 -0.000141 0.000994 9 H 0.000022 -0.000178 -0.000135 10 H 0.000038 0.000019 -0.000136 11 H 0.000429 0.000007 -0.000178 12 F 0.002375 -0.002599 0.000627 13 C 0.377132 -0.004175 0.009918 14 C -0.039911 0.001951 -0.002895 15 H 0.007414 0.000073 0.000086 16 H -0.007836 0.000009 -0.000100 17 H -0.005881 -0.000203 0.000591 18 H -0.034937 -0.000100 -0.000046 19 H 0.580028 0.000101 -0.000074 20 H 0.000101 0.561181 -0.031841 21 H -0.000074 -0.031841 0.577906 Mulliken charges: 1 1 C -0.717838 2 Si 1.663265 3 C -0.681661 4 C -0.181410 5 C -0.131563 6 H 0.099819 7 H 0.111423 8 H 0.104838 9 H 0.099810 10 H 0.131832 11 H 0.114364 12 F -0.530377 13 C -0.454212 14 C -0.495376 15 H 0.139397 16 H 0.116709 17 H 0.121487 18 H 0.124429 19 H 0.120936 20 H 0.121253 21 H 0.122876 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473710 2 Si 1.663265 3 C -0.435466 4 C 0.023239 5 C 0.079679 12 F -0.530377 13 C -0.208847 14 C -0.117783 APT charges: 1 1 C -0.294371 2 Si 1.581167 3 C -0.290693 4 C 0.112662 5 C 0.120120 6 H -0.059777 7 H -0.039149 8 H -0.043219 9 H -0.053941 10 H -0.019595 11 H -0.003153 12 F -0.695778 13 C -0.274090 14 C 0.090410 15 H -0.007658 16 H -0.046423 17 H -0.015163 18 H -0.027153 19 H -0.015244 20 H -0.008749 21 H -0.010203 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313323 2 Si 1.581167 3 C -0.313441 4 C 0.015502 5 C 0.021194 12 F -0.695778 13 C -0.316487 14 C 0.021165 Electronic spatial extent (au): = 1312.6905 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3897 Y= 0.5075 Z= -1.7675 Tot= 1.8798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2523 YY= -57.9174 ZZ= -60.6483 XY= 0.3495 XZ= -1.9324 YZ= 1.3189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3537 YY= 0.6886 ZZ= -2.0423 XY= 0.3495 XZ= -1.9324 YZ= 1.3189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9997 YYY= -6.4424 ZZZ= 4.9951 XYY= 2.0988 XXY= -3.2441 XXZ= 4.4281 XZZ= -1.3168 YZZ= 2.0772 YYZ= 3.1038 XYZ= 2.3940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.9324 YYYY= -363.4434 ZZZZ= -288.8775 XXXY= -7.3234 XXXZ= 4.1108 YYYX= -6.3200 YYYZ= -8.9611 ZZZX= 2.4351 ZZZY= -3.1981 XXYY= -256.2172 XXZZ= -241.9751 YYZZ= -107.1608 XXYZ= -5.0801 YYXZ= 1.6959 ZZXY= 1.3888 N-N= 4.849538803665D+02 E-N=-2.446262293392D+03 KE= 6.240445178192D+02 Exact polarizability: 108.030 0.731 88.541 -0.607 2.850 80.830 Approx polarizability: 132.794 -0.524 124.826 -0.124 0.532 121.984 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161062 -0.000408022 0.000533698 2 14 -0.000088223 -0.000024722 -0.000021264 3 6 0.000193453 0.000135747 -0.000513652 4 6 0.000489399 -0.000776473 0.003604509 5 6 0.000608214 0.000486072 -0.001802669 6 1 -0.000020915 0.000080161 -0.000053490 7 1 -0.000599915 -0.000582106 0.001884419 8 1 0.000616814 0.001289648 -0.003759168 9 1 -0.001091725 -0.000498592 0.000136696 10 1 -0.000152379 -0.000276030 0.000356132 11 1 -0.000017959 0.000127206 0.000158357 12 9 0.000006116 0.000000390 0.000006966 13 6 0.000013889 -0.001576985 -0.002966676 14 6 -0.000176308 0.000138723 0.000364758 15 1 -0.000080730 0.000058384 -0.000220068 16 1 0.000239019 -0.000025234 -0.000178781 17 1 0.000042193 -0.000172143 0.000012001 18 1 -0.000842000 0.002384028 -0.000028713 19 1 0.000841537 -0.000789641 0.003033648 20 1 0.000017642 0.000015307 0.000049015 21 1 0.000162940 0.000414280 -0.000595718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003759168 RMS 0.001052536 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 45 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8549417385 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.17D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000029 -0.000031 -0.000085 Rot= 1.000000 -0.000006 -0.000002 0.000004 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034796950 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52360768D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.79D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.90D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.69D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.98D-07 4.59D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.52D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.35D-13 5.34D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.38D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10937 -24.64791 -10.17280 -10.17137 -10.16607 Alpha occ. eigenvalues -- -10.16190 -10.15283 -10.15267 -5.27938 -3.64017 Alpha occ. eigenvalues -- -3.63669 -3.63597 -1.16481 -0.80763 -0.76019 Alpha occ. eigenvalues -- -0.71198 -0.65197 -0.61971 -0.56944 -0.51457 Alpha occ. eigenvalues -- -0.47203 -0.46738 -0.44882 -0.44092 -0.43044 Alpha occ. eigenvalues -- -0.41325 -0.40905 -0.39095 -0.37085 -0.36556 Alpha occ. eigenvalues -- -0.35535 -0.35461 -0.34019 -0.33019 -0.28837 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00757 0.00502 0.01392 0.01879 0.03318 Alpha virt. eigenvalues -- 0.03655 0.04067 0.05077 0.05543 0.05887 Alpha virt. eigenvalues -- 0.06256 0.07209 0.08205 0.08560 0.08823 Alpha virt. eigenvalues -- 0.09908 0.10340 0.10759 0.11352 0.11558 Alpha virt. eigenvalues -- 0.11917 0.12448 0.12807 0.13466 0.14413 Alpha virt. eigenvalues -- 0.14653 0.15225 0.15666 0.16209 0.16378 Alpha virt. eigenvalues -- 0.17169 0.18126 0.20065 0.20545 0.20784 Alpha virt. eigenvalues -- 0.21149 0.22846 0.22918 0.24343 0.24925 Alpha virt. eigenvalues -- 0.25688 0.26230 0.26732 0.28081 0.29497 Alpha virt. eigenvalues -- 0.30307 0.30492 0.30897 0.32888 0.33418 Alpha virt. eigenvalues -- 0.33957 0.35529 0.36165 0.36938 0.37661 Alpha virt. eigenvalues -- 0.39791 0.41187 0.42067 0.42236 0.43503 Alpha virt. eigenvalues -- 0.44429 0.46181 0.46696 0.47205 0.48896 Alpha virt. eigenvalues -- 0.51197 0.51337 0.52104 0.54702 0.55172 Alpha virt. eigenvalues -- 0.55709 0.57288 0.58123 0.60237 0.60981 Alpha virt. eigenvalues -- 0.62131 0.62959 0.63680 0.63804 0.65060 Alpha virt. eigenvalues -- 0.66321 0.67025 0.67279 0.70494 0.70782 Alpha virt. eigenvalues -- 0.71831 0.72198 0.73362 0.74212 0.75083 Alpha virt. eigenvalues -- 0.75265 0.76292 0.77429 0.80233 0.80933 Alpha virt. eigenvalues -- 0.83211 0.85837 0.86573 0.88219 0.89271 Alpha virt. eigenvalues -- 0.92219 0.94051 0.95529 0.97451 0.98413 Alpha virt. eigenvalues -- 1.03999 1.05337 1.06669 1.08554 1.09019 Alpha virt. eigenvalues -- 1.13125 1.14705 1.15521 1.18234 1.18946 Alpha virt. eigenvalues -- 1.23302 1.23899 1.25449 1.27071 1.28449 Alpha virt. eigenvalues -- 1.29371 1.31073 1.32963 1.35484 1.36868 Alpha virt. eigenvalues -- 1.38138 1.38563 1.39960 1.43551 1.44082 Alpha virt. eigenvalues -- 1.46121 1.47668 1.48663 1.51022 1.52503 Alpha virt. eigenvalues -- 1.57105 1.64876 1.68219 1.69433 1.72936 Alpha virt. eigenvalues -- 1.73738 1.77841 1.79954 1.80468 1.82279 Alpha virt. eigenvalues -- 1.84172 1.86652 1.87237 1.88330 1.89801 Alpha virt. eigenvalues -- 1.91624 1.93517 1.97863 1.99747 2.02003 Alpha virt. eigenvalues -- 2.02850 2.07506 2.09102 2.11898 2.13915 Alpha virt. eigenvalues -- 2.15920 2.17937 2.19550 2.21409 2.22715 Alpha virt. eigenvalues -- 2.23624 2.25642 2.26993 2.28357 2.30445 Alpha virt. eigenvalues -- 2.32037 2.33430 2.34795 2.37452 2.38505 Alpha virt. eigenvalues -- 2.39212 2.42520 2.43521 2.46317 2.47094 Alpha virt. eigenvalues -- 2.51569 2.56341 2.56953 2.60749 2.64444 Alpha virt. eigenvalues -- 2.70371 2.73777 2.75611 2.76793 2.78109 Alpha virt. eigenvalues -- 2.80011 2.80914 2.81534 2.83451 2.84802 Alpha virt. eigenvalues -- 2.87073 2.90071 2.91140 2.98185 3.03601 Alpha virt. eigenvalues -- 3.12020 3.20569 3.21789 3.23595 3.26793 Alpha virt. eigenvalues -- 3.27702 3.28621 3.29451 3.32829 3.35946 Alpha virt. eigenvalues -- 3.40629 3.41906 3.44061 3.44737 3.47484 Alpha virt. eigenvalues -- 3.49593 3.51037 3.52718 3.54775 3.55474 Alpha virt. eigenvalues -- 3.56025 3.58761 3.60662 3.60864 3.63595 Alpha virt. eigenvalues -- 3.65362 3.65907 3.69952 3.72934 3.74031 Alpha virt. eigenvalues -- 3.80081 3.81731 3.85733 3.90928 3.93714 Alpha virt. eigenvalues -- 4.18292 4.18866 4.20867 4.23166 4.23561 Alpha virt. eigenvalues -- 4.27625 4.30581 4.39475 4.41434 4.41889 Alpha virt. eigenvalues -- 4.46367 5.97226 6.40387 6.43801 6.49427 Alpha virt. eigenvalues -- 9.10146 9.10290 9.23265 9.27056 9.46462 Alpha virt. eigenvalues -- 11.54709 11.66560 11.74041 23.84920 23.88879 Alpha virt. eigenvalues -- 23.96343 23.99296 24.01136 24.04080 66.89340 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761884 0.238661 0.013783 -0.052356 0.040249 -0.024118 2 Si 0.238661 11.529552 0.297943 -0.063650 -0.042285 0.001736 3 C 0.013783 0.297943 5.731605 0.089411 -0.065374 0.012144 4 C -0.052356 -0.063650 0.089411 5.311226 0.119930 -0.032659 5 C 0.040249 -0.042285 -0.065374 0.119930 5.389716 0.398994 6 H -0.024118 0.001736 0.012144 -0.032659 0.398994 0.608460 7 H -0.082021 0.018717 -0.009823 -0.049906 0.463959 -0.040233 8 H -0.008121 0.014412 -0.070571 0.453709 -0.055330 -0.008760 9 H 0.018725 0.003698 -0.018834 0.395788 -0.042538 -0.000697 10 H -0.015242 -0.006586 0.400711 -0.056238 0.020148 -0.000148 11 H 0.000942 -0.034217 0.383797 -0.018342 0.013662 -0.000185 12 F 0.049228 0.290504 0.017330 -0.008217 -0.025375 -0.000069 13 C -0.029857 0.266386 -0.077797 0.071768 -0.017684 -0.001003 14 C 0.043169 -0.112760 -0.003836 0.004205 -0.016870 -0.000150 15 H -0.001461 -0.002787 -0.000613 -0.000465 -0.000464 0.000001 16 H 0.000505 0.007022 0.000731 0.000310 -0.000078 -0.000000 17 H -0.005012 0.000122 -0.002008 -0.000492 0.001972 0.000007 18 H -0.000502 -0.031487 -0.010941 0.001037 0.001537 0.000008 19 H -0.000936 0.001479 0.007537 -0.006352 -0.001785 0.000031 20 H 0.396593 -0.029358 -0.001283 0.014243 -0.015791 -0.001317 21 H 0.373845 -0.010392 -0.014320 0.013252 -0.035252 -0.012362 7 8 9 10 11 12 1 C -0.082021 -0.008121 0.018725 -0.015242 0.000942 0.049228 2 Si 0.018717 0.014412 0.003698 -0.006586 -0.034217 0.290504 3 C -0.009823 -0.070571 -0.018834 0.400711 0.383797 0.017330 4 C -0.049906 0.453709 0.395788 -0.056238 -0.018342 -0.008217 5 C 0.463959 -0.055330 -0.042538 0.020148 0.013662 -0.025375 6 H -0.040233 -0.008760 -0.000697 -0.000148 -0.000185 -0.000069 7 H 0.588233 0.007953 -0.007830 0.000826 -0.000246 -0.000649 8 H 0.007953 0.604966 -0.040104 0.007592 -0.010805 -0.000153 9 H -0.007830 -0.040104 0.604884 -0.011539 -0.000668 -0.000045 10 H 0.000826 0.007592 -0.011539 0.563101 -0.030108 -0.001546 11 H -0.000246 -0.010805 -0.000668 -0.030108 0.574913 0.000665 12 F -0.000649 -0.000153 -0.000045 -0.001546 0.000665 9.253161 13 C 0.000840 -0.001125 -0.001454 -0.001280 0.001515 -0.023548 14 C -0.000697 -0.000111 0.000347 -0.001709 0.002816 -0.020211 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003312 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000512 18 H 0.000003 0.000057 -0.000001 0.000028 0.001411 -0.003711 19 H 0.000000 0.000171 0.000022 0.000038 0.000428 0.002374 20 H -0.008450 -0.000139 -0.000179 0.000021 0.000007 -0.002602 21 H 0.007504 0.001023 -0.000133 -0.000136 -0.000176 0.000630 13 14 15 16 17 18 1 C -0.029857 0.043169 -0.001461 0.000505 -0.005012 -0.000502 2 Si 0.266386 -0.112760 -0.002787 0.007022 0.000122 -0.031487 3 C -0.077797 -0.003836 -0.000613 0.000731 -0.002008 -0.010941 4 C 0.071768 0.004205 -0.000465 0.000310 -0.000492 0.001037 5 C -0.017684 -0.016870 -0.000464 -0.000078 0.001972 0.001537 6 H -0.001003 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000697 0.000003 -0.000000 0.000006 0.000003 8 H -0.001125 -0.000111 0.000003 -0.000001 0.000010 0.000057 9 H -0.001454 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001280 -0.001709 0.000006 0.000004 0.000001 0.000028 11 H 0.001515 0.002816 0.000005 -0.000015 0.000015 0.001411 12 F -0.023548 -0.020211 0.003312 -0.000235 -0.000512 -0.003711 13 C 5.544914 0.071612 -0.069408 -0.028717 -0.045886 0.412481 14 C 0.071612 5.340752 0.444856 0.396323 0.415636 -0.026800 15 H -0.069408 0.444856 0.548038 -0.031161 -0.031761 -0.005088 16 H -0.028717 0.396323 -0.031161 0.586708 -0.032756 -0.007453 17 H -0.045886 0.415636 -0.031761 -0.032756 0.577165 0.007480 18 H 0.412481 -0.026800 -0.005088 -0.007453 0.007480 0.572493 19 H 0.377071 -0.039908 0.007411 -0.007837 -0.005879 -0.034897 20 H -0.004190 0.001987 0.000073 0.000009 -0.000204 -0.000100 21 H 0.009882 -0.002953 0.000086 -0.000100 0.000595 -0.000045 19 20 21 1 C -0.000936 0.396593 0.373845 2 Si 0.001479 -0.029358 -0.010392 3 C 0.007537 -0.001283 -0.014320 4 C -0.006352 0.014243 0.013252 5 C -0.001785 -0.015791 -0.035252 6 H 0.000031 -0.001317 -0.012362 7 H 0.000000 -0.008450 0.007504 8 H 0.000171 -0.000139 0.001023 9 H 0.000022 -0.000179 -0.000133 10 H 0.000038 0.000021 -0.000136 11 H 0.000428 0.000007 -0.000176 12 F 0.002374 -0.002602 0.000630 13 C 0.377071 -0.004190 0.009882 14 C -0.039908 0.001987 -0.002953 15 H 0.007411 0.000073 0.000086 16 H -0.007837 0.000009 -0.000100 17 H -0.005879 -0.000204 0.000595 18 H -0.034897 -0.000100 -0.000045 19 H 0.579931 0.000101 -0.000077 20 H 0.000101 0.561013 -0.031843 21 H -0.000077 -0.031843 0.577901 Mulliken charges: 1 1 C -0.717959 2 Si 1.663291 3 C -0.679593 4 C -0.186202 5 C -0.131340 6 H 0.100319 7 H 0.111808 8 H 0.105325 9 H 0.100558 10 H 0.132054 11 H 0.114586 12 F -0.530330 13 C -0.454522 14 C -0.495699 15 H 0.139413 16 H 0.116742 17 H 0.121500 18 H 0.124489 19 H 0.121077 20 H 0.121409 21 H 0.123071 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473479 2 Si 1.663291 3 C -0.432952 4 C 0.019682 5 C 0.080788 12 F -0.530330 13 C -0.208956 14 C -0.118044 APT charges: 1 1 C -0.294374 2 Si 1.580956 3 C -0.291488 4 C 0.117700 5 C 0.120827 6 H -0.059504 7 H -0.040595 8 H -0.046310 9 H -0.054987 10 H -0.019860 11 H -0.002573 12 F -0.695655 13 C -0.273751 14 C 0.090250 15 H -0.007628 16 H -0.046335 17 H -0.015135 18 H -0.027295 19 H -0.015277 20 H -0.008555 21 H -0.010410 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313339 2 Si 1.580956 3 C -0.313920 4 C 0.016403 5 C 0.020728 12 F -0.695655 13 C -0.316324 14 C 0.021152 Electronic spatial extent (au): = 1312.9845 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3821 Y= 0.5063 Z= -1.7607 Tot= 1.8715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2834 YY= -57.9188 ZZ= -60.6899 XY= 0.3534 XZ= -1.9499 YZ= 1.3208 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3473 YY= 0.7119 ZZ= -2.0592 XY= 0.3534 XZ= -1.9499 YZ= 1.3208 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1994 YYY= -6.4496 ZZZ= 5.0807 XYY= 2.1206 XXY= -3.2501 XXZ= 4.4856 XZZ= -1.2070 YZZ= 2.0707 YYZ= 3.1143 XYZ= 2.3975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7052 YYYY= -363.4370 ZZZZ= -289.4308 XXXY= -7.2635 XXXZ= 3.9037 YYYX= -6.3325 YYYZ= -8.9083 ZZZX= 2.2573 ZZZY= -3.1710 XXYY= -256.2863 XXZZ= -242.3485 YYZZ= -107.2584 XXYZ= -5.0864 YYXZ= 1.6797 ZZXY= 1.4004 N-N= 4.848549417385D+02 E-N=-2.446038002180D+03 KE= 6.240136766611D+02 Exact polarizability: 108.170 0.758 88.619 -0.628 2.774 81.129 Approx polarizability: 132.977 -0.468 124.983 -0.200 0.375 122.486 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021866 -0.000087748 -0.000095040 2 14 -0.000049278 -0.000020640 -0.000006682 3 6 -0.000155145 0.000017028 0.000503878 4 6 -0.000510220 0.000650970 -0.003180321 5 6 -0.000521907 -0.000379982 0.001480917 6 1 0.000042177 -0.000098918 0.000055462 7 1 0.000495977 0.000481357 -0.001559133 8 1 -0.000544888 -0.001144147 0.003328389 9 1 0.001051921 0.000476108 -0.000126727 10 1 0.000114720 0.000207362 -0.000253899 11 1 0.000051747 -0.000203664 -0.000264313 12 9 0.000000411 0.000005673 -0.000009845 13 6 0.000049240 -0.001854035 -0.003251784 14 6 -0.000262322 0.000135893 0.000411845 15 1 -0.000074695 0.000051911 -0.000193891 16 1 0.000328892 -0.000036353 -0.000250152 17 1 0.000033750 -0.000152529 0.000011882 18 1 -0.000966288 0.002737920 -0.000026665 19 1 0.000919780 -0.000866078 0.003321345 20 1 0.000019243 0.000076830 0.000124009 21 1 -0.000001247 0.000003044 -0.000019275 ------------------------------------------------------------------- Cartesian Forces: Max 0.003328389 RMS 0.001027338 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 46 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0229215220 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000029 0.000031 0.000085 Rot= 1.000000 0.000006 0.000002 -0.000004 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034795705 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50961023D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.87D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.65D-04 1.26D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.33D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.19D-13 4.73D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.17D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10923 -24.64783 -10.17115 -10.17062 -10.16589 Alpha occ. eigenvalues -- -10.15971 -10.15277 -10.15253 -5.27924 -3.64003 Alpha occ. eigenvalues -- -3.63655 -3.63582 -1.16474 -0.80786 -0.76070 Alpha occ. eigenvalues -- -0.71208 -0.65224 -0.62082 -0.57069 -0.51463 Alpha occ. eigenvalues -- -0.47211 -0.46765 -0.44967 -0.44089 -0.43061 Alpha occ. eigenvalues -- -0.41334 -0.40903 -0.39079 -0.37115 -0.36573 Alpha occ. eigenvalues -- -0.35602 -0.35474 -0.33997 -0.33118 -0.28818 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00741 0.00515 0.01402 0.01901 0.03333 Alpha virt. eigenvalues -- 0.03659 0.04078 0.05110 0.05552 0.05902 Alpha virt. eigenvalues -- 0.06275 0.07226 0.08225 0.08567 0.08842 Alpha virt. eigenvalues -- 0.09915 0.10352 0.10764 0.11372 0.11581 Alpha virt. eigenvalues -- 0.11929 0.12489 0.12838 0.13479 0.14462 Alpha virt. eigenvalues -- 0.14690 0.15254 0.15705 0.16255 0.16411 Alpha virt. eigenvalues -- 0.17225 0.18211 0.20095 0.20549 0.20828 Alpha virt. eigenvalues -- 0.21171 0.22865 0.22965 0.24358 0.24937 Alpha virt. eigenvalues -- 0.25728 0.26294 0.26787 0.28081 0.29551 Alpha virt. eigenvalues -- 0.30336 0.30534 0.30962 0.32909 0.33489 Alpha virt. eigenvalues -- 0.33981 0.35524 0.36219 0.36946 0.37655 Alpha virt. eigenvalues -- 0.39803 0.41167 0.42054 0.42234 0.43499 Alpha virt. eigenvalues -- 0.44422 0.46196 0.46724 0.47226 0.48910 Alpha virt. eigenvalues -- 0.51208 0.51354 0.52160 0.54738 0.55205 Alpha virt. eigenvalues -- 0.55742 0.57303 0.58179 0.60243 0.61001 Alpha virt. eigenvalues -- 0.62174 0.63035 0.63685 0.63918 0.65087 Alpha virt. eigenvalues -- 0.66365 0.67124 0.67365 0.70589 0.70916 Alpha virt. eigenvalues -- 0.71965 0.72404 0.73471 0.74273 0.75150 Alpha virt. eigenvalues -- 0.75607 0.76552 0.77463 0.80296 0.80932 Alpha virt. eigenvalues -- 0.83232 0.85848 0.86602 0.88239 0.89276 Alpha virt. eigenvalues -- 0.92264 0.94093 0.95541 0.97480 0.98435 Alpha virt. eigenvalues -- 1.04020 1.05343 1.06665 1.08574 1.09062 Alpha virt. eigenvalues -- 1.13123 1.14733 1.15533 1.18222 1.18953 Alpha virt. eigenvalues -- 1.23332 1.23884 1.25445 1.27051 1.28433 Alpha virt. eigenvalues -- 1.29365 1.31081 1.32931 1.35468 1.36884 Alpha virt. eigenvalues -- 1.38140 1.38587 1.39954 1.43562 1.44083 Alpha virt. eigenvalues -- 1.46145 1.47700 1.48692 1.51048 1.52514 Alpha virt. eigenvalues -- 1.57144 1.65343 1.68359 1.69540 1.72991 Alpha virt. eigenvalues -- 1.73826 1.78063 1.80095 1.80611 1.82569 Alpha virt. eigenvalues -- 1.84416 1.86731 1.87314 1.88411 1.89953 Alpha virt. eigenvalues -- 1.91742 1.93608 1.98176 2.00023 2.02132 Alpha virt. eigenvalues -- 2.02970 2.07695 2.09311 2.12101 2.14238 Alpha virt. eigenvalues -- 2.16381 2.18266 2.19811 2.21684 2.22988 Alpha virt. eigenvalues -- 2.23756 2.25865 2.27304 2.28799 2.30940 Alpha virt. eigenvalues -- 2.33018 2.33948 2.35215 2.37718 2.38748 Alpha virt. eigenvalues -- 2.40036 2.42875 2.43890 2.46702 2.47524 Alpha virt. eigenvalues -- 2.52059 2.56485 2.57446 2.61052 2.64493 Alpha virt. eigenvalues -- 2.70457 2.73811 2.75475 2.76758 2.78103 Alpha virt. eigenvalues -- 2.80006 2.80979 2.81546 2.83510 2.84859 Alpha virt. eigenvalues -- 2.87150 2.90167 2.91277 2.98266 3.03601 Alpha virt. eigenvalues -- 3.12037 3.20717 3.21831 3.23820 3.26764 Alpha virt. eigenvalues -- 3.27564 3.28726 3.29471 3.32999 3.36001 Alpha virt. eigenvalues -- 3.40554 3.41860 3.43977 3.44722 3.47334 Alpha virt. eigenvalues -- 3.49539 3.51119 3.52482 3.54663 3.55475 Alpha virt. eigenvalues -- 3.55814 3.58794 3.60686 3.60856 3.63611 Alpha virt. eigenvalues -- 3.65335 3.65816 3.69888 3.72960 3.73880 Alpha virt. eigenvalues -- 3.80091 3.81733 3.86002 3.90926 3.93779 Alpha virt. eigenvalues -- 4.19394 4.20358 4.21548 4.23259 4.24246 Alpha virt. eigenvalues -- 4.27996 4.31640 4.39875 4.41845 4.42542 Alpha virt. eigenvalues -- 4.46356 5.97230 6.40394 6.43812 6.49443 Alpha virt. eigenvalues -- 9.10156 9.10303 9.23275 9.27082 9.46470 Alpha virt. eigenvalues -- 11.54716 11.66560 11.74039 23.85436 23.90159 Alpha virt. eigenvalues -- 23.96690 23.99670 24.01850 24.04595 66.89348 Alpha virt. eigenvalues -- 141.47460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760372 0.238801 0.014549 -0.055075 0.044241 -0.024276 2 Si 0.238801 11.528989 0.297470 -0.062856 -0.043362 0.001739 3 C 0.014549 0.297470 5.727599 0.096200 -0.068583 0.012173 4 C -0.055075 -0.062856 0.096200 5.290878 0.130757 -0.032571 5 C 0.044241 -0.043362 -0.068583 0.130757 5.376603 0.399307 6 H -0.024276 0.001739 0.012173 -0.032571 0.399307 0.608818 7 H -0.081483 0.018530 -0.009814 -0.049159 0.463771 -0.040384 8 H -0.008359 0.014223 -0.069469 0.453050 -0.053738 -0.008779 9 H 0.018826 0.003634 -0.018928 0.397046 -0.042706 -0.000700 10 H -0.015247 -0.006592 0.400906 -0.056329 0.020271 -0.000146 11 H 0.000968 -0.034212 0.383596 -0.018157 0.013539 -0.000187 12 F 0.049260 0.290435 0.017281 -0.008161 -0.025367 -0.000070 13 C -0.030248 0.269634 -0.077000 0.070273 -0.016574 -0.000992 14 C 0.042892 -0.112741 -0.003628 0.004046 -0.016680 -0.000154 15 H -0.001431 -0.002915 -0.000629 -0.000451 -0.000471 0.000001 16 H 0.000494 0.007105 0.000726 0.000304 -0.000074 -0.000000 17 H -0.005031 0.000107 -0.001995 -0.000486 0.001953 0.000007 18 H -0.000492 -0.031358 -0.010901 0.001029 0.001519 0.000008 19 H -0.000860 0.001220 0.007458 -0.006316 -0.001754 0.000031 20 H 0.396325 -0.029235 -0.001284 0.014061 -0.015538 -0.001320 21 H 0.374153 -0.010603 -0.014268 0.013504 -0.035643 -0.012374 7 8 9 10 11 12 1 C -0.081483 -0.008359 0.018826 -0.015247 0.000968 0.049260 2 Si 0.018530 0.014223 0.003634 -0.006592 -0.034212 0.290435 3 C -0.009814 -0.069469 -0.018928 0.400906 0.383596 0.017281 4 C -0.049159 0.453050 0.397046 -0.056329 -0.018157 -0.008161 5 C 0.463771 -0.053738 -0.042706 0.020271 0.013539 -0.025367 6 H -0.040384 -0.008779 -0.000700 -0.000146 -0.000187 -0.000070 7 H 0.587800 0.007979 -0.007838 0.000802 -0.000245 -0.000653 8 H 0.007979 0.604303 -0.040559 0.007636 -0.010805 -0.000155 9 H -0.007838 -0.040559 0.605015 -0.011541 -0.000670 -0.000045 10 H 0.000802 0.007636 -0.011541 0.562984 -0.030070 -0.001548 11 H -0.000245 -0.010805 -0.000670 -0.030070 0.575326 0.000673 12 F -0.000653 -0.000155 -0.000045 -0.001548 0.000673 9.253241 13 C 0.000839 -0.001134 -0.001452 -0.001240 0.001421 -0.023458 14 C -0.000688 -0.000132 0.000349 -0.001719 0.002831 -0.020162 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003282 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000504 18 H 0.000003 0.000057 -0.000001 0.000030 0.001406 -0.003734 19 H 0.000001 0.000171 0.000021 0.000037 0.000438 0.002358 20 H -0.008451 -0.000140 -0.000178 0.000019 0.000007 -0.002599 21 H 0.007520 0.001001 -0.000135 -0.000136 -0.000177 0.000631 13 14 15 16 17 18 1 C -0.030248 0.042892 -0.001431 0.000494 -0.005031 -0.000492 2 Si 0.269634 -0.112741 -0.002915 0.007105 0.000107 -0.031358 3 C -0.077000 -0.003628 -0.000629 0.000726 -0.001995 -0.010901 4 C 0.070273 0.004046 -0.000451 0.000304 -0.000486 0.001029 5 C -0.016574 -0.016680 -0.000471 -0.000074 0.001953 0.001519 6 H -0.000992 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000688 0.000003 -0.000000 0.000006 0.000003 8 H -0.001134 -0.000132 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001240 -0.001719 0.000006 0.000004 0.000001 0.000030 11 H 0.001421 0.002831 0.000005 -0.000015 0.000015 0.001406 12 F -0.023458 -0.020162 0.003282 -0.000234 -0.000504 -0.003734 13 C 5.530723 0.074001 -0.069245 -0.028826 -0.045695 0.414324 14 C 0.074001 5.338080 0.445064 0.396233 0.415641 -0.026733 15 H -0.069245 0.445064 0.547906 -0.031149 -0.031761 -0.005101 16 H -0.028826 0.396233 -0.031149 0.587095 -0.032746 -0.007423 17 H -0.045695 0.415641 -0.031761 -0.032746 0.577114 0.007497 18 H 0.414324 -0.026733 -0.005101 -0.007423 0.007497 0.572023 19 H 0.378706 -0.039347 0.007436 -0.007812 -0.005887 -0.035529 20 H -0.004157 0.001956 0.000072 0.000009 -0.000202 -0.000101 21 H 0.009763 -0.002876 0.000087 -0.000100 0.000592 -0.000048 19 20 21 1 C -0.000860 0.396325 0.374153 2 Si 0.001220 -0.029235 -0.010603 3 C 0.007458 -0.001284 -0.014268 4 C -0.006316 0.014061 0.013504 5 C -0.001754 -0.015538 -0.035643 6 H 0.000031 -0.001320 -0.012374 7 H 0.000001 -0.008451 0.007520 8 H 0.000171 -0.000140 0.001001 9 H 0.000021 -0.000178 -0.000135 10 H 0.000037 0.000019 -0.000136 11 H 0.000438 0.000007 -0.000177 12 F 0.002358 -0.002599 0.000631 13 C 0.378706 -0.004157 0.009763 14 C -0.039347 0.001956 -0.002876 15 H 0.007436 0.000072 0.000087 16 H -0.007812 0.000009 -0.000100 17 H -0.005887 -0.000202 0.000592 18 H -0.035529 -0.000101 -0.000048 19 H 0.579349 0.000100 -0.000056 20 H 0.000100 0.561100 -0.031787 21 H -0.000056 -0.031787 0.578060 Mulliken charges: 1 1 C -0.718379 2 Si 1.661986 3 C -0.681458 4 C -0.181586 5 C -0.131470 6 H 0.099868 7 H 0.111462 8 H 0.104839 9 H 0.099860 10 H 0.131871 11 H 0.114313 12 F -0.530470 13 C -0.449663 14 C -0.496233 15 H 0.139285 16 H 0.116412 17 H 0.121366 18 H 0.123525 19 H 0.120236 20 H 0.121343 21 H 0.122894 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474143 2 Si 1.661986 3 C -0.435274 4 C 0.023113 5 C 0.079859 12 F -0.530470 13 C -0.205902 14 C -0.119170 APT charges: 1 1 C -0.293972 2 Si 1.581357 3 C -0.290891 4 C 0.112840 5 C 0.120096 6 H -0.059718 7 H -0.039259 8 H -0.043404 9 H -0.053975 10 H -0.019690 11 H -0.003256 12 F -0.695644 13 C -0.279866 14 C 0.092015 15 H -0.007643 16 H -0.047167 17 H -0.015204 18 H -0.024841 19 H -0.012398 20 H -0.008769 21 H -0.010612 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313352 2 Si 1.581357 3 C -0.313837 4 C 0.015461 5 C 0.021119 12 F -0.695644 13 C -0.317104 14 C 0.022001 Electronic spatial extent (au): = 1312.5218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3934 Y= 0.5024 Z= -1.7729 Tot= 1.8842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2644 YY= -57.9063 ZZ= -60.6232 XY= 0.3367 XZ= -1.9416 YZ= 1.3282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3336 YY= 0.6917 ZZ= -2.0252 XY= 0.3367 XZ= -1.9416 YZ= 1.3282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9790 YYY= -6.4853 ZZZ= 4.9058 XYY= 2.1199 XXY= -3.2906 XXZ= 4.3994 XZZ= -1.2617 YZZ= 2.0447 YYZ= 3.0766 XYZ= 2.4130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1442 YYYY= -363.3410 ZZZZ= -288.5268 XXXY= -7.5304 XXXZ= 4.0275 YYYX= -6.4163 YYYZ= -8.9254 ZZZX= 2.2809 ZZZY= -3.1174 XXYY= -256.1944 XXZZ= -241.8472 YYZZ= -107.0534 XXYZ= -5.0279 YYXZ= 1.6612 ZZXY= 1.3163 N-N= 4.850229215220D+02 E-N=-2.446416341103D+03 KE= 6.240656039098D+02 Exact polarizability: 107.981 0.800 88.401 -0.638 2.837 80.673 Approx polarizability: 132.719 -0.424 124.573 -0.218 0.546 121.723 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021351 0.000086383 0.000095339 2 14 0.000049290 0.000019846 0.000005863 3 6 0.000155618 -0.000014464 -0.000506684 4 6 0.000502176 -0.000688678 0.003301485 5 6 0.000529804 0.000387847 -0.001509524 6 1 -0.000042555 0.000097398 -0.000054673 7 1 -0.000504735 -0.000491533 0.001585001 8 1 0.000564797 0.001185600 -0.003448102 9 1 -0.001062232 -0.000481743 0.000126772 10 1 -0.000114842 -0.000209326 0.000253671 11 1 -0.000050580 0.000203114 0.000261944 12 9 -0.000000367 -0.000006476 0.000009227 13 6 -0.000042576 0.001901380 0.003367191 14 6 0.000260363 -0.000134981 -0.000411130 15 1 0.000074404 -0.000051638 0.000195081 16 1 -0.000327124 0.000038144 0.000249676 17 1 -0.000034462 0.000153492 -0.000010699 18 1 0.000993573 -0.002811957 0.000027547 19 1 -0.000952255 0.000897831 -0.003435935 20 1 -0.000020099 -0.000077332 -0.000122227 21 1 0.000000450 -0.000002906 0.000020176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448102 RMS 0.001059887 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 46 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9789170149 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000011 -0.000039 -0.000056 Rot= 1.000000 0.000001 0.000012 -0.000001 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034795531 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50428138D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.87D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.60D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10926 -24.64786 -10.17252 -10.16986 -10.16599 Alpha occ. eigenvalues -- -10.16073 -10.15260 -10.15228 -5.27928 -3.64006 Alpha occ. eigenvalues -- -3.63658 -3.63586 -1.16476 -0.80781 -0.76044 Alpha occ. eigenvalues -- -0.71218 -0.65224 -0.62033 -0.57046 -0.51464 Alpha occ. eigenvalues -- -0.47193 -0.46772 -0.44928 -0.44092 -0.43062 Alpha occ. eigenvalues -- -0.41345 -0.40902 -0.39083 -0.37121 -0.36567 Alpha occ. eigenvalues -- -0.35566 -0.35469 -0.34004 -0.33095 -0.28824 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00746 0.00511 0.01400 0.01895 0.03330 Alpha virt. eigenvalues -- 0.03660 0.04075 0.05099 0.05553 0.05896 Alpha virt. eigenvalues -- 0.06265 0.07224 0.08218 0.08568 0.08837 Alpha virt. eigenvalues -- 0.09918 0.10353 0.10763 0.11366 0.11569 Alpha virt. eigenvalues -- 0.11926 0.12467 0.12834 0.13478 0.14460 Alpha virt. eigenvalues -- 0.14673 0.15265 0.15690 0.16236 0.16405 Alpha virt. eigenvalues -- 0.17202 0.18163 0.20071 0.20549 0.20819 Alpha virt. eigenvalues -- 0.21177 0.22892 0.22947 0.24369 0.24921 Alpha virt. eigenvalues -- 0.25709 0.26267 0.26757 0.28095 0.29567 Alpha virt. eigenvalues -- 0.30330 0.30547 0.30924 0.32902 0.33451 Alpha virt. eigenvalues -- 0.33986 0.35527 0.36201 0.36947 0.37660 Alpha virt. eigenvalues -- 0.39792 0.41173 0.42066 0.42226 0.43508 Alpha virt. eigenvalues -- 0.44429 0.46177 0.46709 0.47222 0.48909 Alpha virt. eigenvalues -- 0.51201 0.51343 0.52139 0.54729 0.55203 Alpha virt. eigenvalues -- 0.55740 0.57300 0.58148 0.60254 0.60999 Alpha virt. eigenvalues -- 0.62147 0.63004 0.63721 0.63839 0.65103 Alpha virt. eigenvalues -- 0.66384 0.67074 0.67338 0.70535 0.70929 Alpha virt. eigenvalues -- 0.72054 0.72236 0.73423 0.74300 0.75180 Alpha virt. eigenvalues -- 0.75488 0.76449 0.77464 0.80259 0.80940 Alpha virt. eigenvalues -- 0.83229 0.85841 0.86595 0.88228 0.89284 Alpha virt. eigenvalues -- 0.92235 0.94080 0.95534 0.97467 0.98434 Alpha virt. eigenvalues -- 1.04008 1.05349 1.06671 1.08587 1.09048 Alpha virt. eigenvalues -- 1.13138 1.14720 1.15523 1.18220 1.18947 Alpha virt. eigenvalues -- 1.23323 1.23884 1.25438 1.27050 1.28456 Alpha virt. eigenvalues -- 1.29370 1.31083 1.32942 1.35467 1.36885 Alpha virt. eigenvalues -- 1.38144 1.38570 1.39964 1.43544 1.44090 Alpha virt. eigenvalues -- 1.46139 1.47677 1.48684 1.51039 1.52529 Alpha virt. eigenvalues -- 1.57163 1.65118 1.68381 1.69563 1.72970 Alpha virt. eigenvalues -- 1.73787 1.77929 1.80059 1.80591 1.82478 Alpha virt. eigenvalues -- 1.84347 1.86749 1.87366 1.88452 1.89887 Alpha virt. eigenvalues -- 1.91728 1.93560 1.98065 1.99904 2.02030 Alpha virt. eigenvalues -- 2.02964 2.07656 2.09311 2.12070 2.14119 Alpha virt. eigenvalues -- 2.16214 2.18207 2.19685 2.21540 2.22925 Alpha virt. eigenvalues -- 2.23826 2.25790 2.27251 2.28735 2.30892 Alpha virt. eigenvalues -- 2.32621 2.33691 2.35227 2.37617 2.38804 Alpha virt. eigenvalues -- 2.39376 2.43198 2.43817 2.46558 2.47348 Alpha virt. eigenvalues -- 2.51967 2.56475 2.57270 2.61009 2.64480 Alpha virt. eigenvalues -- 2.70416 2.73788 2.75570 2.76761 2.78075 Alpha virt. eigenvalues -- 2.80012 2.80987 2.81557 2.83494 2.84829 Alpha virt. eigenvalues -- 2.87109 2.90188 2.91244 2.98254 3.03605 Alpha virt. eigenvalues -- 3.12046 3.20699 3.21787 3.23713 3.26783 Alpha virt. eigenvalues -- 3.27623 3.28676 3.29461 3.32916 3.36055 Alpha virt. eigenvalues -- 3.40573 3.41864 3.44035 3.44657 3.47411 Alpha virt. eigenvalues -- 3.49565 3.51049 3.52613 3.54618 3.55569 Alpha virt. eigenvalues -- 3.55880 3.58767 3.60688 3.60851 3.63602 Alpha virt. eigenvalues -- 3.65339 3.65854 3.69882 3.72947 3.73938 Alpha virt. eigenvalues -- 3.80070 3.81736 3.85898 3.90955 3.93763 Alpha virt. eigenvalues -- 4.19057 4.19741 4.21588 4.23242 4.23817 Alpha virt. eigenvalues -- 4.28115 4.31439 4.39809 4.41718 4.42315 Alpha virt. eigenvalues -- 4.46379 5.97230 6.40393 6.43809 6.49438 Alpha virt. eigenvalues -- 9.10153 9.10298 9.23276 9.27073 9.46468 Alpha virt. eigenvalues -- 11.54711 11.66564 11.74041 23.85335 23.89574 Alpha virt. eigenvalues -- 23.96697 23.99611 24.01472 24.04682 66.89347 Alpha virt. eigenvalues -- 141.47459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.754994 0.239989 0.014373 -0.055622 0.047497 -0.024049 2 Si 0.239989 11.529037 0.297765 -0.062992 -0.043544 0.001670 3 C 0.014373 0.297765 5.730036 0.091904 -0.067240 0.012152 4 C -0.055622 -0.062992 0.091904 5.303332 0.128423 -0.032596 5 C 0.047497 -0.043544 -0.067240 0.128423 5.371085 0.399904 6 H -0.024049 0.001670 0.012152 -0.032596 0.399904 0.608539 7 H -0.081002 0.018580 -0.009909 -0.048516 0.463277 -0.040643 8 H -0.008048 0.014206 -0.070209 0.453600 -0.055008 -0.008775 9 H 0.018768 0.003790 -0.019038 0.395870 -0.042624 -0.000695 10 H -0.015257 -0.006684 0.400783 -0.056332 0.020299 -0.000149 11 H 0.001038 -0.034149 0.383757 -0.018300 0.013471 -0.000183 12 F 0.049121 0.290536 0.017337 -0.008233 -0.025295 -0.000070 13 C -0.030589 0.268010 -0.077259 0.071002 -0.016817 -0.000999 14 C 0.042976 -0.112706 -0.003774 0.004068 -0.016601 -0.000153 15 H -0.001444 -0.002854 -0.000621 -0.000459 -0.000468 0.000001 16 H 0.000499 0.007052 0.000728 0.000309 -0.000076 -0.000000 17 H -0.005004 0.000125 -0.002000 -0.000491 0.001954 0.000007 18 H -0.000477 -0.031420 -0.010912 0.001023 0.001534 0.000008 19 H -0.000902 0.001396 0.007489 -0.006343 -0.001782 0.000031 20 H 0.396491 -0.029326 -0.001335 0.014227 -0.015481 -0.001312 21 H 0.374576 -0.010475 -0.014227 0.013315 -0.035348 -0.012363 7 8 9 10 11 12 1 C -0.081002 -0.008048 0.018768 -0.015257 0.001038 0.049121 2 Si 0.018580 0.014206 0.003790 -0.006684 -0.034149 0.290536 3 C -0.009909 -0.070209 -0.019038 0.400783 0.383757 0.017337 4 C -0.048516 0.453600 0.395870 -0.056332 -0.018300 -0.008233 5 C 0.463277 -0.055008 -0.042624 0.020299 0.013471 -0.025295 6 H -0.040643 -0.008775 -0.000695 -0.000149 -0.000183 -0.000070 7 H 0.587694 0.007970 -0.007827 0.000813 -0.000250 -0.000663 8 H 0.007970 0.604748 -0.040121 0.007604 -0.010820 -0.000153 9 H -0.007827 -0.040121 0.605244 -0.011545 -0.000666 -0.000046 10 H 0.000813 0.007604 -0.011545 0.563143 -0.030080 -0.001546 11 H -0.000250 -0.010820 -0.000666 -0.030080 0.575082 0.000669 12 F -0.000663 -0.000153 -0.000046 -0.001546 0.000669 9.253227 13 C 0.000851 -0.001123 -0.001458 -0.001262 0.001442 -0.023546 14 C -0.000682 -0.000111 0.000347 -0.001714 0.002834 -0.020161 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003723 19 H 0.000001 0.000172 0.000022 0.000037 0.000434 0.002368 20 H -0.008444 -0.000138 -0.000180 0.000021 0.000007 -0.002595 21 H 0.007533 0.000990 -0.000131 -0.000137 -0.000178 0.000621 13 14 15 16 17 18 1 C -0.030589 0.042976 -0.001444 0.000499 -0.005004 -0.000477 2 Si 0.268010 -0.112706 -0.002854 0.007052 0.000125 -0.031420 3 C -0.077259 -0.003774 -0.000621 0.000728 -0.002000 -0.010912 4 C 0.071002 0.004068 -0.000459 0.000309 -0.000491 0.001023 5 C -0.016817 -0.016601 -0.000468 -0.000076 0.001954 0.001534 6 H -0.000999 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000851 -0.000682 0.000003 -0.000000 0.000006 0.000003 8 H -0.001123 -0.000111 0.000003 -0.000001 0.000010 0.000057 9 H -0.001458 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001262 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001442 0.002834 0.000005 -0.000015 0.000015 0.001408 12 F -0.023546 -0.020161 0.003296 -0.000234 -0.000508 -0.003723 13 C 5.537727 0.072887 -0.069331 -0.028774 -0.045815 0.413446 14 C 0.072887 5.339206 0.444972 0.396281 0.415638 -0.026780 15 H -0.069331 0.444972 0.547971 -0.031155 -0.031760 -0.005094 16 H -0.028774 0.396281 -0.031155 0.586917 -0.032752 -0.007437 17 H -0.045815 0.415638 -0.031760 -0.032752 0.577172 0.007490 18 H 0.413446 -0.026780 -0.005094 -0.007437 0.007490 0.572247 19 H 0.377900 -0.039609 0.007424 -0.007825 -0.005882 -0.035229 20 H -0.004135 0.001935 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009787 -0.002857 0.000086 -0.000100 0.000590 -0.000048 19 20 21 1 C -0.000902 0.396491 0.374576 2 Si 0.001396 -0.029326 -0.010475 3 C 0.007489 -0.001335 -0.014227 4 C -0.006343 0.014227 0.013315 5 C -0.001782 -0.015481 -0.035348 6 H 0.000031 -0.001312 -0.012363 7 H 0.000001 -0.008444 0.007533 8 H 0.000172 -0.000138 0.000990 9 H 0.000022 -0.000180 -0.000131 10 H 0.000037 0.000021 -0.000137 11 H 0.000434 0.000007 -0.000178 12 F 0.002368 -0.002595 0.000621 13 C 0.377900 -0.004135 0.009787 14 C -0.039609 0.001935 -0.002857 15 H 0.007424 0.000073 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005882 -0.000202 0.000590 18 H -0.035229 -0.000100 -0.000048 19 H 0.579616 0.000100 -0.000056 20 H 0.000100 0.561308 -0.031960 21 H -0.000056 -0.031960 0.577693 Mulliken charges: 1 1 C -0.717928 2 Si 1.661993 3 C -0.679799 4 C -0.187188 5 C -0.127160 6 H 0.099674 7 H 0.111207 8 H 0.105148 9 H 0.100291 10 H 0.131963 11 H 0.114478 12 F -0.530402 13 C -0.451946 14 C -0.495997 15 H 0.139346 16 H 0.116572 17 H 0.121406 18 H 0.123975 19 H 0.120640 20 H 0.121039 21 H 0.122690 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474200 2 Si 1.661993 3 C -0.433357 4 C 0.018250 5 C 0.083721 12 F -0.530402 13 C -0.207331 14 C -0.118673 APT charges: 1 1 C -0.294757 2 Si 1.581252 3 C -0.291609 4 C 0.118412 5 C 0.116414 6 H -0.058405 7 H -0.038163 8 H -0.045702 9 H -0.055659 10 H -0.019879 11 H -0.002758 12 F -0.695714 13 C -0.277076 14 C 0.091276 15 H -0.007657 16 H -0.046813 17 H -0.015206 18 H -0.025982 19 H -0.013758 20 H -0.008710 21 H -0.009507 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312974 2 Si 1.581252 3 C -0.314246 4 C 0.017051 5 C 0.019846 12 F -0.695714 13 C -0.316816 14 C 0.021600 Electronic spatial extent (au): = 1312.6408 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3894 Y= 0.5077 Z= -1.7607 Tot= 1.8733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2650 YY= -57.8992 ZZ= -60.6538 XY= 0.3317 XZ= -1.9705 YZ= 1.3261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3410 YY= 0.7068 ZZ= -2.0478 XY= 0.3317 XZ= -1.9705 YZ= 1.3261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0397 YYY= -6.4000 ZZZ= 5.0393 XYY= 2.0972 XXY= -3.2139 XXZ= 4.5281 XZZ= -1.2331 YZZ= 2.0780 YYZ= 3.1109 XYZ= 2.3959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2810 YYYY= -363.1372 ZZZZ= -288.9160 XXXY= -7.6484 XXXZ= 3.6230 YYYX= -6.5224 YYYZ= -8.9193 ZZZX= 2.1032 ZZZY= -3.1574 XXYY= -256.1561 XXZZ= -242.1006 YYZZ= -107.1091 XXYZ= -5.0287 YYXZ= 1.6001 ZZXY= 1.2924 N-N= 4.849789170149D+02 E-N=-2.446317236564D+03 KE= 6.240519529604D+02 Exact polarizability: 108.051 0.825 88.426 -0.574 2.832 80.806 Approx polarizability: 132.821 -0.401 124.655 -0.159 0.525 121.919 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588451 -0.001538297 0.001727528 2 14 -0.000019085 0.000064543 0.000026326 3 6 -0.000107026 -0.000019989 0.000274492 4 6 -0.001422752 -0.000107014 -0.001672205 5 6 0.002696588 -0.000549442 -0.003397546 6 1 -0.001389668 0.001839817 -0.000794499 7 1 -0.001290525 -0.001325174 0.004203986 8 1 -0.000326208 -0.000624785 0.001800354 9 1 0.001734698 0.000729006 -0.000144671 10 1 0.000074256 0.000114378 -0.000153699 11 1 0.000019562 -0.000104059 -0.000120015 12 9 -0.000001775 -0.000008778 0.000006556 13 6 -0.000023509 0.000156184 0.000182086 14 6 0.000045849 0.000012026 -0.000024364 15 1 -0.000003344 0.000004865 -0.000013936 16 1 -0.000053111 0.000007445 0.000041304 17 1 0.000008576 -0.000020998 0.000000878 18 1 0.000080615 -0.000216876 -0.000003120 19 1 -0.000052357 0.000050658 -0.000188923 20 1 0.000079401 0.000129769 0.000304456 21 1 0.000538266 0.001406721 -0.002054987 ------------------------------------------------------------------- Cartesian Forces: Max 0.004203986 RMS 0.001060969 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 47 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8989531365 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000011 0.000039 0.000056 Rot= 1.000000 -0.000001 -0.000012 0.000001 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034796548 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52742155D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.89D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10934 -24.64789 -10.17216 -10.17139 -10.16598 Alpha occ. eigenvalues -- -10.16090 -10.15333 -10.15260 -5.27935 -3.64013 Alpha occ. eigenvalues -- -3.63666 -3.63593 -1.16479 -0.80768 -0.76043 Alpha occ. eigenvalues -- -0.71189 -0.65198 -0.62020 -0.56967 -0.51456 Alpha occ. eigenvalues -- -0.47220 -0.46731 -0.44920 -0.44089 -0.43042 Alpha occ. eigenvalues -- -0.41315 -0.40906 -0.39091 -0.37082 -0.36562 Alpha occ. eigenvalues -- -0.35560 -0.35477 -0.34013 -0.33041 -0.28832 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00752 0.00507 0.01393 0.01884 0.03321 Alpha virt. eigenvalues -- 0.03653 0.04069 0.05088 0.05542 0.05892 Alpha virt. eigenvalues -- 0.06267 0.07212 0.08212 0.08560 0.08829 Alpha virt. eigenvalues -- 0.09905 0.10340 0.10759 0.11359 0.11570 Alpha virt. eigenvalues -- 0.11921 0.12470 0.12812 0.13467 0.14415 Alpha virt. eigenvalues -- 0.14670 0.15215 0.15682 0.16226 0.16384 Alpha virt. eigenvalues -- 0.17193 0.18172 0.20089 0.20545 0.20790 Alpha virt. eigenvalues -- 0.21146 0.22818 0.22937 0.24331 0.24942 Alpha virt. eigenvalues -- 0.25708 0.26256 0.26761 0.28068 0.29480 Alpha virt. eigenvalues -- 0.30314 0.30482 0.30932 0.32896 0.33456 Alpha virt. eigenvalues -- 0.33952 0.35526 0.36183 0.36937 0.37656 Alpha virt. eigenvalues -- 0.39801 0.41181 0.42057 0.42243 0.43494 Alpha virt. eigenvalues -- 0.44421 0.46200 0.46711 0.47210 0.48897 Alpha virt. eigenvalues -- 0.51203 0.51347 0.52124 0.54712 0.55175 Alpha virt. eigenvalues -- 0.55711 0.57291 0.58153 0.60225 0.60982 Alpha virt. eigenvalues -- 0.62157 0.62990 0.63637 0.63887 0.65044 Alpha virt. eigenvalues -- 0.66303 0.67079 0.67305 0.70558 0.70754 Alpha virt. eigenvalues -- 0.71741 0.72358 0.73409 0.74186 0.75067 Alpha virt. eigenvalues -- 0.75407 0.76369 0.77429 0.80268 0.80926 Alpha virt. eigenvalues -- 0.83215 0.85845 0.86579 0.88230 0.89261 Alpha virt. eigenvalues -- 0.92249 0.94063 0.95536 0.97464 0.98414 Alpha virt. eigenvalues -- 1.04011 1.05331 1.06663 1.08540 1.09034 Alpha virt. eigenvalues -- 1.13110 1.14717 1.15532 1.18236 1.18951 Alpha virt. eigenvalues -- 1.23313 1.23898 1.25455 1.27073 1.28426 Alpha virt. eigenvalues -- 1.29366 1.31071 1.32952 1.35485 1.36867 Alpha virt. eigenvalues -- 1.38133 1.38580 1.39951 1.43569 1.44074 Alpha virt. eigenvalues -- 1.46128 1.47692 1.48670 1.51030 1.52487 Alpha virt. eigenvalues -- 1.57086 1.65102 1.68200 1.69402 1.72957 Alpha virt. eigenvalues -- 1.73777 1.77976 1.79982 1.80496 1.82374 Alpha virt. eigenvalues -- 1.84231 1.86617 1.87208 1.88298 1.89867 Alpha virt. eigenvalues -- 1.91636 1.93565 1.97982 1.99864 2.02104 Alpha virt. eigenvalues -- 2.02852 2.07547 2.09089 2.11936 2.14042 Alpha virt. eigenvalues -- 2.16070 2.17996 2.19688 2.21551 2.22764 Alpha virt. eigenvalues -- 2.23572 2.25705 2.27027 2.28395 2.30522 Alpha virt. eigenvalues -- 2.32539 2.33587 2.34778 2.37532 2.38473 Alpha virt. eigenvalues -- 2.39859 2.42237 2.43585 2.46464 2.47253 Alpha virt. eigenvalues -- 2.51666 2.56356 2.57137 2.60795 2.64458 Alpha virt. eigenvalues -- 2.70411 2.73799 2.75517 2.76786 2.78136 Alpha virt. eigenvalues -- 2.80010 2.80905 2.81525 2.83469 2.84832 Alpha virt. eigenvalues -- 2.87114 2.90045 2.91175 2.98195 3.03596 Alpha virt. eigenvalues -- 3.12014 3.20582 3.21838 3.23701 3.26776 Alpha virt. eigenvalues -- 3.27648 3.28668 3.29456 3.32914 3.35889 Alpha virt. eigenvalues -- 3.40609 3.41901 3.44000 3.44803 3.47408 Alpha virt. eigenvalues -- 3.49567 3.51106 3.52589 3.54816 3.55389 Alpha virt. eigenvalues -- 3.55956 3.58784 3.60669 3.60859 3.63604 Alpha virt. eigenvalues -- 3.65355 3.65871 3.69955 3.72949 3.73978 Alpha virt. eigenvalues -- 3.80101 3.81729 3.85836 3.90899 3.93729 Alpha virt. eigenvalues -- 4.18395 4.19771 4.20882 4.23247 4.23777 Alpha virt. eigenvalues -- 4.27242 4.31091 4.39482 4.41491 4.42241 Alpha virt. eigenvalues -- 4.46344 5.97225 6.40388 6.43804 6.49432 Alpha virt. eigenvalues -- 9.10150 9.10294 9.23265 9.27064 9.46464 Alpha virt. eigenvalues -- 11.54714 11.66556 11.74039 23.84991 23.89493 Alpha virt. eigenvalues -- 23.96369 23.99272 24.01491 24.04067 66.89342 Alpha virt. eigenvalues -- 141.47462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.767199 0.237483 0.013965 -0.051821 0.037050 -0.024341 2 Si 0.237483 11.529524 0.297666 -0.063537 -0.042094 0.001805 3 C 0.013965 0.297666 5.729168 0.093706 -0.066735 0.012166 4 C -0.051821 -0.063537 0.093706 5.298773 0.122331 -0.032629 5 C 0.037050 -0.042094 -0.066735 0.122331 5.395014 0.398393 6 H -0.024341 0.001805 0.012166 -0.032629 0.398393 0.608748 7 H -0.082484 0.018672 -0.009732 -0.050523 0.464415 -0.039973 8 H -0.008425 0.014416 -0.069839 0.453191 -0.054078 -0.008763 9 H 0.018782 0.003545 -0.018719 0.396945 -0.042610 -0.000703 10 H -0.015232 -0.006496 0.400835 -0.056232 0.020119 -0.000145 11 H 0.000871 -0.034279 0.383637 -0.018202 0.013732 -0.000188 12 F 0.049366 0.290401 0.017273 -0.008146 -0.025445 -0.000069 13 C -0.029521 0.267966 -0.077551 0.071049 -0.017442 -0.000997 14 C 0.043082 -0.112781 -0.003688 0.004180 -0.016946 -0.000150 15 H -0.001448 -0.002849 -0.000621 -0.000456 -0.000467 0.000001 16 H 0.000499 0.007076 0.000729 0.000305 -0.000077 -0.000000 17 H -0.005038 0.000102 -0.002003 -0.000487 0.001971 0.000007 18 H -0.000517 -0.031439 -0.010930 0.001044 0.001522 0.000008 19 H -0.000894 0.001283 0.007505 -0.006323 -0.001754 0.000031 20 H 0.396435 -0.029270 -0.001232 0.014077 -0.015850 -0.001325 21 H 0.373405 -0.010511 -0.014362 0.013438 -0.035534 -0.012372 7 8 9 10 11 12 1 C -0.082484 -0.008425 0.018782 -0.015232 0.000871 0.049366 2 Si 0.018672 0.014416 0.003545 -0.006496 -0.034279 0.290401 3 C -0.009732 -0.069839 -0.018719 0.400835 0.383637 0.017273 4 C -0.050523 0.453191 0.396945 -0.056232 -0.018202 -0.008146 5 C 0.464415 -0.054078 -0.042610 0.020119 0.013732 -0.025445 6 H -0.039973 -0.008763 -0.000703 -0.000145 -0.000188 -0.000069 7 H 0.588371 0.007962 -0.007840 0.000815 -0.000242 -0.000640 8 H 0.007962 0.604498 -0.040542 0.007624 -0.010791 -0.000155 9 H -0.007840 -0.040542 0.604660 -0.011535 -0.000672 -0.000045 10 H 0.000815 0.007624 -0.011535 0.562940 -0.030098 -0.001548 11 H -0.000242 -0.010791 -0.000672 -0.030098 0.575159 0.000669 12 F -0.000640 -0.000155 -0.000045 -0.001548 0.000669 9.253177 13 C 0.000827 -0.001134 -0.001448 -0.001256 0.001493 -0.023460 14 C -0.000703 -0.000132 0.000349 -0.001715 0.002812 -0.020213 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003299 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000028 0.001409 -0.003722 19 H 0.000000 0.000169 0.000022 0.000037 0.000432 0.002365 20 H -0.008456 -0.000141 -0.000176 0.000019 0.000007 -0.002605 21 H 0.007491 0.001034 -0.000137 -0.000136 -0.000175 0.000639 13 14 15 16 17 18 1 C -0.029521 0.043082 -0.001448 0.000499 -0.005038 -0.000517 2 Si 0.267966 -0.112781 -0.002849 0.007076 0.000102 -0.031439 3 C -0.077551 -0.003688 -0.000621 0.000729 -0.002003 -0.010930 4 C 0.071049 0.004180 -0.000456 0.000305 -0.000487 0.001044 5 C -0.017442 -0.016946 -0.000467 -0.000077 0.001971 0.001522 6 H -0.000997 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000827 -0.000703 0.000003 -0.000000 0.000006 0.000003 8 H -0.001134 -0.000132 0.000003 -0.000001 0.000010 0.000057 9 H -0.001448 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001256 -0.001715 0.000006 0.000004 0.000001 0.000028 11 H 0.001493 0.002812 0.000005 -0.000015 0.000015 0.001409 12 F -0.023460 -0.020213 0.003299 -0.000234 -0.000509 -0.003722 13 C 5.538094 0.072691 -0.069323 -0.028770 -0.045765 0.413365 14 C 0.072691 5.339637 0.444950 0.396275 0.415641 -0.026755 15 H -0.069323 0.444950 0.547974 -0.031155 -0.031762 -0.005096 16 H -0.028770 0.396275 -0.031155 0.586887 -0.032751 -0.007439 17 H -0.045765 0.415641 -0.031762 -0.032751 0.577108 0.007487 18 H 0.413365 -0.026755 -0.005096 -0.007439 0.007487 0.572250 19 H 0.377897 -0.039656 0.007423 -0.007824 -0.005885 -0.035198 20 H -0.004212 0.002008 0.000072 0.000009 -0.000204 -0.000100 21 H 0.009857 -0.002974 0.000087 -0.000100 0.000597 -0.000045 19 20 21 1 C -0.000894 0.396435 0.373405 2 Si 0.001283 -0.029270 -0.010511 3 C 0.007505 -0.001232 -0.014362 4 C -0.006323 0.014077 0.013438 5 C -0.001754 -0.015850 -0.035534 6 H 0.000031 -0.001325 -0.012372 7 H 0.000000 -0.008456 0.007491 8 H 0.000169 -0.000141 0.001034 9 H 0.000022 -0.000176 -0.000137 10 H 0.000037 0.000019 -0.000136 11 H 0.000432 0.000007 -0.000175 12 F 0.002365 -0.002605 0.000639 13 C 0.377897 -0.004212 0.009857 14 C -0.039656 0.002008 -0.002974 15 H 0.007423 0.000072 0.000087 16 H -0.007824 0.000009 -0.000100 17 H -0.005885 -0.000204 0.000597 18 H -0.035198 -0.000100 -0.000045 19 H 0.579637 0.000101 -0.000077 20 H 0.000101 0.560802 -0.031670 21 H -0.000077 -0.031670 0.578284 Mulliken charges: 1 1 C -0.718417 2 Si 1.663316 3 C -0.681240 4 C -0.180681 5 C -0.135515 6 H 0.100497 7 H 0.112025 8 H 0.105037 9 H 0.100126 10 H 0.131963 11 H 0.114421 12 F -0.530397 13 C -0.452361 14 C -0.495914 15 H 0.139351 16 H 0.116582 17 H 0.121460 18 H 0.124067 19 H 0.120707 20 H 0.121712 21 H 0.123260 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473445 2 Si 1.663316 3 C -0.434856 4 C 0.024482 5 C 0.077007 12 F -0.530397 13 C -0.207587 14 C -0.118520 APT charges: 1 1 C -0.293594 2 Si 1.581065 3 C -0.290769 4 C 0.112112 5 C 0.124528 6 H -0.060818 7 H -0.041699 8 H -0.044001 9 H -0.053307 10 H -0.019669 11 H -0.003071 12 F -0.695584 13 C -0.276551 14 C 0.091000 15 H -0.007617 16 H -0.046691 17 H -0.015134 18 H -0.026152 19 H -0.013915 20 H -0.008610 21 H -0.011522 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313726 2 Si 1.581065 3 C -0.313510 4 C 0.014804 5 C 0.022011 12 F -0.695584 13 C -0.316618 14 C 0.021558 Electronic spatial extent (au): = 1312.8657 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3860 Y= 0.5009 Z= -1.7732 Tot= 1.8826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2833 YY= -57.9259 ZZ= -60.6591 XY= 0.3583 XZ= -1.9208 YZ= 1.3229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3395 YY= 0.6969 ZZ= -2.0363 XY= 0.3583 XZ= -1.9208 YZ= 1.3229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1397 YYY= -6.5349 ZZZ= 4.9461 XYY= 2.1434 XXY= -3.3272 XXZ= 4.3558 XZZ= -1.2356 YZZ= 2.0374 YYZ= 3.0801 XYZ= 2.4148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5778 YYYY= -363.6408 ZZZZ= -289.0398 XXXY= -7.1468 XXXZ= 4.3106 YYYX= -6.2268 YYYZ= -8.9141 ZZZX= 2.4364 ZZZY= -3.1309 XXYY= -256.3253 XXZZ= -242.0950 YYZZ= -107.2026 XXYZ= -5.0859 YYXZ= 1.7410 ZZXY= 1.4243 N-N= 4.848989531365D+02 E-N=-2.446137100471D+03 KE= 6.240273278599D+02 Exact polarizability: 108.102 0.733 88.594 -0.693 2.779 80.995 Approx polarizability: 132.876 -0.491 124.900 -0.261 0.395 122.289 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572319 0.001502280 -0.001675934 2 14 0.000019919 -0.000065488 -0.000026608 3 6 0.000107222 0.000020871 -0.000276661 4 6 0.001449172 0.000108349 0.001705203 5 6 -0.002611791 0.000565745 0.003235038 6 1 0.001359612 -0.001801871 0.000778223 7 1 0.001236829 0.001267472 -0.004028889 8 1 0.000332591 0.000637073 -0.001833893 9 1 -0.001766162 -0.000743475 0.000146088 10 1 -0.000073928 -0.000115779 0.000152859 11 1 -0.000018577 0.000104111 0.000118295 12 9 0.000001629 0.000008105 -0.000007184 13 6 0.000022754 -0.000155013 -0.000181243 14 6 -0.000045924 -0.000010403 0.000025680 15 1 0.000003039 -0.000004208 0.000014658 16 1 0.000053529 -0.000005490 -0.000040772 17 1 -0.000009050 0.000021784 0.000000422 18 1 -0.000079879 0.000217892 0.000002666 19 1 0.000052713 -0.000049053 0.000188405 20 1 -0.000080310 -0.000129989 -0.000302535 21 1 -0.000525704 -0.001372914 0.002006181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004028889 RMS 0.001033443 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 47 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9103344522 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000055 0.000038 -0.000071 Rot= 1.000000 0.000018 0.000003 0.000005 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034796506 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50801964D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.90D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.15D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.72D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.89D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64788 -10.17207 -10.17043 -10.16590 Alpha occ. eigenvalues -- -10.16090 -10.15393 -10.15260 -5.27933 -3.64011 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16479 -0.80776 -0.76040 Alpha occ. eigenvalues -- -0.71177 -0.65193 -0.62016 -0.57007 -0.51449 Alpha occ. eigenvalues -- -0.47197 -0.46765 -0.44921 -0.44091 -0.43025 Alpha occ. eigenvalues -- -0.41325 -0.40902 -0.39085 -0.37082 -0.36550 Alpha occ. eigenvalues -- -0.35562 -0.35472 -0.34006 -0.33070 -0.28833 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00753 0.00510 0.01393 0.01890 0.03314 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05092 0.05541 0.05898 Alpha virt. eigenvalues -- 0.06265 0.07213 0.08213 0.08556 0.08832 Alpha virt. eigenvalues -- 0.09906 0.10336 0.10762 0.11364 0.11568 Alpha virt. eigenvalues -- 0.11921 0.12463 0.12823 0.13469 0.14442 Alpha virt. eigenvalues -- 0.14668 0.15209 0.15688 0.16232 0.16398 Alpha virt. eigenvalues -- 0.17192 0.18162 0.20067 0.20545 0.20818 Alpha virt. eigenvalues -- 0.21123 0.22873 0.22938 0.24370 0.24925 Alpha virt. eigenvalues -- 0.25694 0.26226 0.26761 0.28053 0.29537 Alpha virt. eigenvalues -- 0.30328 0.30481 0.30922 0.32892 0.33438 Alpha virt. eigenvalues -- 0.33983 0.35532 0.36174 0.36939 0.37663 Alpha virt. eigenvalues -- 0.39804 0.41177 0.42060 0.42233 0.43496 Alpha virt. eigenvalues -- 0.44425 0.46208 0.46701 0.47210 0.48907 Alpha virt. eigenvalues -- 0.51207 0.51345 0.52128 0.54718 0.55181 Alpha virt. eigenvalues -- 0.55730 0.57301 0.58149 0.60232 0.61000 Alpha virt. eigenvalues -- 0.62150 0.62991 0.63650 0.63861 0.65079 Alpha virt. eigenvalues -- 0.66308 0.67061 0.67327 0.70536 0.70726 Alpha virt. eigenvalues -- 0.71959 0.72290 0.73396 0.74190 0.75162 Alpha virt. eigenvalues -- 0.75348 0.76327 0.77445 0.80258 0.80934 Alpha virt. eigenvalues -- 0.83230 0.85839 0.86592 0.88224 0.89278 Alpha virt. eigenvalues -- 0.92249 0.94071 0.95529 0.97461 0.98409 Alpha virt. eigenvalues -- 1.04017 1.05349 1.06661 1.08580 1.09040 Alpha virt. eigenvalues -- 1.13101 1.14718 1.15527 1.18238 1.18929 Alpha virt. eigenvalues -- 1.23319 1.23886 1.25452 1.27061 1.28459 Alpha virt. eigenvalues -- 1.29368 1.31070 1.32931 1.35485 1.36890 Alpha virt. eigenvalues -- 1.38131 1.38577 1.39958 1.43550 1.44099 Alpha virt. eigenvalues -- 1.46133 1.47686 1.48672 1.51035 1.52508 Alpha virt. eigenvalues -- 1.57136 1.65085 1.68115 1.69499 1.72960 Alpha virt. eigenvalues -- 1.73793 1.77893 1.79978 1.80552 1.82407 Alpha virt. eigenvalues -- 1.84211 1.86626 1.87179 1.88404 1.89894 Alpha virt. eigenvalues -- 1.91642 1.93552 1.97971 1.99874 2.02064 Alpha virt. eigenvalues -- 2.02833 2.07599 2.09255 2.11993 2.14034 Alpha virt. eigenvalues -- 2.16040 2.17953 2.19634 2.21408 2.22863 Alpha virt. eigenvalues -- 2.23629 2.25715 2.27198 2.28455 2.30761 Alpha virt. eigenvalues -- 2.32532 2.33561 2.35054 2.37460 2.38341 Alpha virt. eigenvalues -- 2.39546 2.42720 2.43618 2.46489 2.47259 Alpha virt. eigenvalues -- 2.51702 2.56283 2.57182 2.60916 2.64473 Alpha virt. eigenvalues -- 2.70410 2.73805 2.75543 2.76763 2.78083 Alpha virt. eigenvalues -- 2.80005 2.80937 2.81558 2.83488 2.84836 Alpha virt. eigenvalues -- 2.87102 2.90089 2.91202 2.98179 3.03572 Alpha virt. eigenvalues -- 3.12038 3.20650 3.21841 3.23698 3.26757 Alpha virt. eigenvalues -- 3.27621 3.28675 3.29475 3.32905 3.35971 Alpha virt. eigenvalues -- 3.40556 3.41821 3.44012 3.44720 3.47500 Alpha virt. eigenvalues -- 3.49584 3.51056 3.52601 3.54684 3.55539 Alpha virt. eigenvalues -- 3.55898 3.58803 3.60689 3.60844 3.63581 Alpha virt. eigenvalues -- 3.65348 3.65819 3.69913 3.72967 3.74045 Alpha virt. eigenvalues -- 3.80124 3.81725 3.85867 3.90785 3.93735 Alpha virt. eigenvalues -- 4.18663 4.19603 4.20875 4.23215 4.23811 Alpha virt. eigenvalues -- 4.27525 4.31147 4.39622 4.41633 4.42295 Alpha virt. eigenvalues -- 4.46290 5.97224 6.40387 6.43806 6.49431 Alpha virt. eigenvalues -- 9.10150 9.10295 9.23259 9.27067 9.46464 Alpha virt. eigenvalues -- 11.54720 11.66561 11.74044 23.85124 23.89478 Alpha virt. eigenvalues -- 23.96378 23.99268 24.01469 24.04237 66.89341 Alpha virt. eigenvalues -- 141.47462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.770410 0.236902 0.013750 -0.052845 0.040414 -0.023866 2 Si 0.236902 11.529213 0.297943 -0.063684 -0.042185 0.001605 3 C 0.013750 0.297943 5.729656 0.092873 -0.067112 0.012109 4 C -0.052845 -0.063684 0.092873 5.300913 0.126149 -0.032200 5 C 0.040414 -0.042185 -0.067112 0.126149 5.379967 0.399189 6 H -0.023866 0.001605 0.012109 -0.032200 0.399189 0.608326 7 H -0.081762 0.018660 -0.009871 -0.049385 0.464142 -0.040513 8 H -0.008342 0.014321 -0.070078 0.453390 -0.054395 -0.008775 9 H 0.018798 0.003706 -0.018943 0.396205 -0.042573 -0.000698 10 H -0.015302 -0.006589 0.400799 -0.056272 0.020257 -0.000148 11 H 0.000961 -0.034195 0.383712 -0.018197 0.013526 -0.000184 12 F 0.049513 0.290293 0.017216 -0.008109 -0.025509 -0.000071 13 C -0.029758 0.267690 -0.077542 0.071010 -0.017069 -0.000996 14 C 0.042843 -0.112349 -0.003745 0.004082 -0.016661 -0.000146 15 H -0.001441 -0.002855 -0.000619 -0.000458 -0.000469 0.000001 16 H 0.000504 0.007056 0.000728 0.000308 -0.000077 -0.000000 17 H -0.005060 0.000120 -0.002001 -0.000491 0.001963 0.000007 18 H -0.000535 -0.031434 -0.010936 0.001044 0.001535 0.000008 19 H -0.000821 0.001248 0.007513 -0.006324 -0.001816 0.000032 20 H 0.395762 -0.029436 -0.001217 0.014110 -0.015679 -0.001322 21 H 0.373288 -0.010634 -0.014299 0.013386 -0.035869 -0.012386 7 8 9 10 11 12 1 C -0.081762 -0.008342 0.018798 -0.015302 0.000961 0.049513 2 Si 0.018660 0.014321 0.003706 -0.006589 -0.034195 0.290293 3 C -0.009871 -0.070078 -0.018943 0.400799 0.383712 0.017216 4 C -0.049385 0.453390 0.396205 -0.056272 -0.018197 -0.008109 5 C 0.464142 -0.054395 -0.042573 0.020257 0.013526 -0.025509 6 H -0.040513 -0.008775 -0.000698 -0.000148 -0.000184 -0.000071 7 H 0.587925 0.007967 -0.007829 0.000815 -0.000246 -0.000645 8 H 0.007967 0.604495 -0.040294 0.007614 -0.010803 -0.000154 9 H -0.007829 -0.040294 0.605100 -0.011546 -0.000671 -0.000046 10 H 0.000815 0.007614 -0.011546 0.563065 -0.030096 -0.001542 11 H -0.000246 -0.010803 -0.000671 -0.030096 0.575081 0.000670 12 F -0.000645 -0.000154 -0.000046 -0.001542 0.000670 9.253242 13 C 0.000854 -0.001126 -0.001459 -0.001250 0.001484 -0.023545 14 C -0.000697 -0.000122 0.000348 -0.001717 0.002824 -0.020145 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000028 0.001407 -0.003718 19 H 0.000000 0.000170 0.000022 0.000037 0.000433 0.002366 20 H -0.008433 -0.000138 -0.000179 0.000018 0.000007 -0.002588 21 H 0.007500 0.001027 -0.000132 -0.000135 -0.000176 0.000646 13 14 15 16 17 18 1 C -0.029758 0.042843 -0.001441 0.000504 -0.005060 -0.000535 2 Si 0.267690 -0.112349 -0.002855 0.007056 0.000120 -0.031434 3 C -0.077542 -0.003745 -0.000619 0.000728 -0.002001 -0.010936 4 C 0.071010 0.004082 -0.000458 0.000308 -0.000491 0.001044 5 C -0.017069 -0.016661 -0.000469 -0.000077 0.001963 0.001535 6 H -0.000996 -0.000146 0.000001 -0.000000 0.000007 0.000008 7 H 0.000854 -0.000697 0.000003 -0.000000 0.000006 0.000003 8 H -0.001126 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001459 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001250 -0.001717 0.000006 0.000004 0.000001 0.000028 11 H 0.001484 0.002824 0.000005 -0.000015 0.000015 0.001407 12 F -0.023545 -0.020145 0.003298 -0.000234 -0.000508 -0.003718 13 C 5.538689 0.072759 -0.069327 -0.028750 -0.045779 0.413330 14 C 0.072759 5.338845 0.444977 0.396289 0.415704 -0.026778 15 H -0.069327 0.444977 0.548006 -0.031161 -0.031764 -0.005095 16 H -0.028750 0.396289 -0.031161 0.586903 -0.032755 -0.007442 17 H -0.045779 0.415704 -0.031764 -0.032755 0.577033 0.007486 18 H 0.413330 -0.026778 -0.005095 -0.007442 0.007486 0.572329 19 H 0.377816 -0.039563 0.007422 -0.007825 -0.005884 -0.035192 20 H -0.004193 0.001985 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009811 -0.002942 0.000086 -0.000100 0.000599 -0.000043 19 20 21 1 C -0.000821 0.395762 0.373288 2 Si 0.001248 -0.029436 -0.010634 3 C 0.007513 -0.001217 -0.014299 4 C -0.006324 0.014110 0.013386 5 C -0.001816 -0.015679 -0.035869 6 H 0.000032 -0.001322 -0.012386 7 H 0.000000 -0.008433 0.007500 8 H 0.000170 -0.000138 0.001027 9 H 0.000022 -0.000179 -0.000132 10 H 0.000037 0.000018 -0.000135 11 H 0.000433 0.000007 -0.000176 12 F 0.002366 -0.002588 0.000646 13 C 0.377816 -0.004193 0.009811 14 C -0.039563 0.001985 -0.002942 15 H 0.007422 0.000072 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005884 -0.000203 0.000599 18 H -0.035192 -0.000100 -0.000043 19 H 0.579591 0.000100 -0.000085 20 H 0.000100 0.560973 -0.031441 21 H -0.000085 -0.031441 0.578434 Mulliken charges: 1 1 C -0.723413 2 Si 1.664605 3 C -0.679936 4 C -0.185507 5 C -0.127727 6 H 0.100028 7 H 0.111503 8 H 0.105175 9 H 0.100192 10 H 0.131951 11 H 0.114457 12 F -0.530429 13 C -0.452647 14 C -0.495791 15 H 0.139310 16 H 0.116561 17 H 0.121502 18 H 0.124046 19 H 0.120760 20 H 0.121894 21 H 0.123465 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.478054 2 Si 1.664605 3 C -0.433528 4 C 0.019861 5 C 0.083804 12 F -0.530429 13 C -0.207841 14 C -0.118418 APT charges: 1 1 C -0.290589 2 Si 1.581229 3 C -0.291268 4 C 0.116140 5 C 0.117039 6 H -0.058181 7 H -0.039215 8 H -0.044845 9 H -0.054879 10 H -0.019783 11 H -0.002836 12 F -0.695778 13 C -0.276364 14 C 0.090840 15 H -0.007603 16 H -0.046649 17 H -0.015082 18 H -0.026181 19 H -0.013907 20 H -0.009557 21 H -0.012531 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312676 2 Si 1.581229 3 C -0.313887 4 C 0.016416 5 C 0.019643 12 F -0.695778 13 C -0.316452 14 C 0.021505 Electronic spatial extent (au): = 1312.8030 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3935 Y= 0.5034 Z= -1.7621 Tot= 1.8743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2595 YY= -57.9262 ZZ= -60.6592 XY= 0.3339 XZ= -1.9536 YZ= 1.3295 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3555 YY= 0.6888 ZZ= -2.0443 XY= 0.3339 XZ= -1.9536 YZ= 1.3295 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0071 YYY= -6.5304 ZZZ= 5.0201 XYY= 2.0978 XXY= -3.2335 XXZ= 4.4702 XZZ= -1.2460 YZZ= 2.0584 YYZ= 3.1105 XYZ= 2.3965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.0185 YYYY= -363.6921 ZZZZ= -289.0631 XXXY= -7.5740 XXXZ= 3.8749 YYYX= -6.4427 YYYZ= -8.8844 ZZZX= 2.2394 ZZZY= -3.1158 XXYY= -256.1891 XXZZ= -242.0793 YYZZ= -107.1775 XXYZ= -5.0378 YYXZ= 1.6472 ZZXY= 1.3318 N-N= 4.849103344522D+02 E-N=-2.446164151171D+03 KE= 6.240313917134D+02 Exact polarizability: 108.056 0.851 88.576 -0.632 2.787 80.965 Approx polarizability: 132.844 -0.351 124.858 -0.227 0.424 122.249 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001470245 0.003772746 -0.002445168 2 14 0.000059892 -0.000032700 -0.000071982 3 6 -0.000029521 0.000050934 0.000064360 4 6 -0.000498579 -0.000193946 -0.000091750 5 6 0.001789758 -0.001350801 -0.000758056 6 1 -0.001399402 0.001840783 -0.000716417 7 1 -0.000424314 -0.000484686 0.001449263 8 1 -0.000031584 -0.000039357 0.000127173 9 1 0.000533941 0.000222742 -0.000029867 10 1 0.000005709 0.000006509 -0.000008939 11 1 0.000016033 -0.000041891 -0.000054531 12 9 -0.000002401 0.000001836 0.000003544 13 6 0.000091385 -0.000363890 -0.000187508 14 6 -0.000097819 -0.000075325 0.000017883 15 1 0.000020942 -0.000020916 0.000074964 16 1 0.000119722 -0.000015234 -0.000092165 17 1 -0.000041087 0.000110973 -0.000000240 18 1 -0.000154249 0.000433128 0.000007592 19 1 0.000054669 -0.000054322 0.000197883 20 1 -0.000380633 -0.000969241 -0.001636470 21 1 -0.001102708 -0.002797343 0.004150430 ------------------------------------------------------------------- Cartesian Forces: Max 0.004150430 RMS 0.001035441 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 48 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9675399332 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000055 -0.000038 0.000071 Rot= 1.000000 -0.000018 -0.000003 -0.000005 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034795192 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52486855D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.87D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.22D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.59D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.68D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.33D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64786 -10.17189 -10.17154 -10.16606 Alpha occ. eigenvalues -- -10.16073 -10.15261 -10.15166 -5.27930 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63588 -1.16476 -0.80772 -0.76047 Alpha occ. eigenvalues -- -0.71231 -0.65227 -0.62037 -0.57007 -0.51471 Alpha occ. eigenvalues -- -0.47217 -0.46738 -0.44927 -0.44089 -0.43081 Alpha occ. eigenvalues -- -0.41335 -0.40906 -0.39089 -0.37120 -0.36578 Alpha occ. eigenvalues -- -0.35565 -0.35473 -0.34011 -0.33067 -0.28823 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00745 0.00508 0.01400 0.01890 0.03336 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05095 0.05554 0.05891 Alpha virt. eigenvalues -- 0.06266 0.07222 0.08216 0.08570 0.08833 Alpha virt. eigenvalues -- 0.09917 0.10356 0.10760 0.11361 0.11571 Alpha virt. eigenvalues -- 0.11926 0.12474 0.12823 0.13475 0.14433 Alpha virt. eigenvalues -- 0.14675 0.15271 0.15684 0.16231 0.16390 Alpha virt. eigenvalues -- 0.17203 0.18173 0.20093 0.20549 0.20793 Alpha virt. eigenvalues -- 0.21198 0.22837 0.22945 0.24332 0.24936 Alpha virt. eigenvalues -- 0.25723 0.26296 0.26758 0.28110 0.29511 Alpha virt. eigenvalues -- 0.30314 0.30550 0.30934 0.32906 0.33469 Alpha virt. eigenvalues -- 0.33954 0.35521 0.36210 0.36945 0.37653 Alpha virt. eigenvalues -- 0.39789 0.41177 0.42062 0.42236 0.43506 Alpha virt. eigenvalues -- 0.44426 0.46169 0.46719 0.47221 0.48898 Alpha virt. eigenvalues -- 0.51198 0.51346 0.52135 0.54722 0.55197 Alpha virt. eigenvalues -- 0.55720 0.57290 0.58153 0.60247 0.60982 Alpha virt. eigenvalues -- 0.62155 0.63002 0.63693 0.63876 0.65069 Alpha virt. eigenvalues -- 0.66380 0.67095 0.67314 0.70556 0.70954 Alpha virt. eigenvalues -- 0.71849 0.72305 0.73435 0.74291 0.75074 Alpha virt. eigenvalues -- 0.75541 0.76511 0.77448 0.80270 0.80931 Alpha virt. eigenvalues -- 0.83212 0.85847 0.86582 0.88234 0.89268 Alpha virt. eigenvalues -- 0.92233 0.94073 0.95540 0.97470 0.98439 Alpha virt. eigenvalues -- 1.04002 1.05330 1.06672 1.08548 1.09041 Alpha virt. eigenvalues -- 1.13147 1.14720 1.15527 1.18217 1.18970 Alpha virt. eigenvalues -- 1.23317 1.23897 1.25442 1.27061 1.28423 Alpha virt. eigenvalues -- 1.29368 1.31083 1.32963 1.35467 1.36862 Alpha virt. eigenvalues -- 1.38147 1.38573 1.39956 1.43562 1.44066 Alpha virt. eigenvalues -- 1.46133 1.47683 1.48683 1.51035 1.52508 Alpha virt. eigenvalues -- 1.57113 1.65135 1.68455 1.69480 1.72967 Alpha virt. eigenvalues -- 1.73771 1.78010 1.80064 1.80531 1.82444 Alpha virt. eigenvalues -- 1.84374 1.86745 1.87389 1.88341 1.89857 Alpha virt. eigenvalues -- 1.91724 1.93573 1.98076 1.99893 2.02070 Alpha virt. eigenvalues -- 2.02982 2.07604 2.09157 2.12003 2.14128 Alpha virt. eigenvalues -- 2.16249 2.18250 2.19739 2.21661 2.22846 Alpha virt. eigenvalues -- 2.23755 2.25795 2.27074 2.28693 2.30644 Alpha virt. eigenvalues -- 2.32630 2.33720 2.34950 2.37630 2.38979 Alpha virt. eigenvalues -- 2.39676 2.42740 2.43786 2.46531 2.47348 Alpha virt. eigenvalues -- 2.51926 2.56545 2.57227 2.60889 2.64465 Alpha virt. eigenvalues -- 2.70417 2.73777 2.75545 2.76787 2.78129 Alpha virt. eigenvalues -- 2.80019 2.80957 2.81524 2.83472 2.84824 Alpha virt. eigenvalues -- 2.87123 2.90147 2.91219 2.98259 3.03629 Alpha virt. eigenvalues -- 3.12023 3.20636 3.21778 3.23716 3.26805 Alpha virt. eigenvalues -- 3.27650 3.28663 3.29445 3.32923 3.35972 Alpha virt. eigenvalues -- 3.40626 3.41948 3.44026 3.44739 3.47317 Alpha virt. eigenvalues -- 3.49547 3.51100 3.52603 3.54757 3.55419 Alpha virt. eigenvalues -- 3.55931 3.58748 3.60670 3.60862 3.63627 Alpha virt. eigenvalues -- 3.65346 3.65909 3.69925 3.72923 3.73872 Alpha virt. eigenvalues -- 3.80043 3.81740 3.85866 3.91068 3.93760 Alpha virt. eigenvalues -- 4.18966 4.19844 4.21294 4.23273 4.23786 Alpha virt. eigenvalues -- 4.28294 4.31122 4.39717 4.41624 4.42146 Alpha virt. eigenvalues -- 4.46439 5.97232 6.40394 6.43807 6.49439 Alpha virt. eigenvalues -- 9.10153 9.10298 9.23281 9.27070 9.46468 Alpha virt. eigenvalues -- 11.54705 11.66558 11.74036 23.85213 23.89587 Alpha virt. eigenvalues -- 23.96569 23.99755 24.01483 24.04493 66.89347 Alpha virt. eigenvalues -- 141.47460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.751596 0.240627 0.014600 -0.054605 0.044156 -0.024515 2 Si 0.240627 11.529308 0.297477 -0.062831 -0.043479 0.001870 3 C 0.014600 0.297477 5.729552 0.092717 -0.066849 0.012208 4 C -0.054605 -0.062831 0.092717 5.301278 0.124548 -0.033023 5 C 0.044156 -0.043479 -0.066849 0.124548 5.386263 0.399093 6 H -0.024515 0.001870 0.012208 -0.033023 0.399093 0.608959 7 H -0.081737 0.018586 -0.009765 -0.049682 0.463588 -0.040103 8 H -0.008125 0.014296 -0.069971 0.453409 -0.054702 -0.008763 9 H 0.018751 0.003628 -0.018818 0.396620 -0.042667 -0.000699 10 H -0.015186 -0.006591 0.400820 -0.056295 0.020162 -0.000146 11 H 0.000949 -0.034233 0.383681 -0.018301 0.013675 -0.000187 12 F 0.048970 0.290649 0.017392 -0.008269 -0.025230 -0.000068 13 C -0.030367 0.268303 -0.077265 0.071034 -0.017181 -0.000999 14 C 0.043210 -0.113134 -0.003716 0.004166 -0.016886 -0.000157 15 H -0.001451 -0.002848 -0.000623 -0.000458 -0.000466 0.000001 16 H 0.000495 0.007073 0.000729 0.000306 -0.000076 -0.000000 17 H -0.004982 0.000106 -0.002002 -0.000488 0.001962 0.000007 18 H -0.000459 -0.031424 -0.010906 0.001023 0.001521 0.000008 19 H -0.000974 0.001429 0.007481 -0.006342 -0.001721 0.000031 20 H 0.397170 -0.029160 -0.001351 0.014192 -0.015647 -0.001315 21 H 0.374657 -0.010320 -0.014293 0.013368 -0.034996 -0.012350 7 8 9 10 11 12 1 C -0.081737 -0.008125 0.018751 -0.015186 0.000949 0.048970 2 Si 0.018586 0.014296 0.003628 -0.006591 -0.034233 0.290649 3 C -0.009765 -0.069971 -0.018818 0.400820 0.383681 0.017392 4 C -0.049682 0.453409 0.396620 -0.056295 -0.018301 -0.008269 5 C 0.463588 -0.054702 -0.042667 0.020162 0.013675 -0.025230 6 H -0.040103 -0.008763 -0.000699 -0.000146 -0.000187 -0.000068 7 H 0.588103 0.007965 -0.007839 0.000813 -0.000246 -0.000658 8 H 0.007965 0.604744 -0.040369 0.007613 -0.010808 -0.000154 9 H -0.007839 -0.040369 0.604799 -0.011534 -0.000667 -0.000045 10 H 0.000813 0.007613 -0.011534 0.563020 -0.030082 -0.001551 11 H -0.000246 -0.010808 -0.000667 -0.030082 0.575159 0.000668 12 F -0.000658 -0.000154 -0.000045 -0.001551 0.000668 9.253161 13 C 0.000825 -0.001130 -0.001447 -0.001269 0.001451 -0.023461 14 C -0.000688 -0.000121 0.000347 -0.001712 0.002822 -0.020229 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000030 0.001410 -0.003727 19 H 0.000001 0.000172 0.000022 0.000037 0.000433 0.002366 20 H -0.008467 -0.000141 -0.000177 0.000022 0.000007 -0.002612 21 H 0.007524 0.000997 -0.000136 -0.000137 -0.000177 0.000615 13 14 15 16 17 18 1 C -0.030367 0.043210 -0.001451 0.000495 -0.004982 -0.000459 2 Si 0.268303 -0.113134 -0.002848 0.007073 0.000106 -0.031424 3 C -0.077265 -0.003716 -0.000623 0.000729 -0.002002 -0.010906 4 C 0.071034 0.004166 -0.000458 0.000306 -0.000488 0.001023 5 C -0.017181 -0.016886 -0.000466 -0.000076 0.001962 0.001521 6 H -0.000999 -0.000157 0.000001 -0.000000 0.000007 0.000008 7 H 0.000825 -0.000688 0.000003 -0.000000 0.000006 0.000003 8 H -0.001130 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001447 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001269 -0.001712 0.000006 0.000004 0.000001 0.000030 11 H 0.001451 0.002822 0.000005 -0.000015 0.000015 0.001410 12 F -0.023461 -0.020229 0.003297 -0.000234 -0.000508 -0.003727 13 C 5.537121 0.072818 -0.069326 -0.028794 -0.045802 0.413481 14 C 0.072818 5.339997 0.444945 0.396266 0.415575 -0.026756 15 H -0.069326 0.444945 0.547940 -0.031149 -0.031758 -0.005095 16 H -0.028794 0.396266 -0.031149 0.586901 -0.032747 -0.007435 17 H -0.045802 0.415575 -0.031758 -0.032747 0.577245 0.007491 18 H 0.413481 -0.026756 -0.005095 -0.007435 0.007491 0.572169 19 H 0.377984 -0.039702 0.007425 -0.007824 -0.005883 -0.035236 20 H -0.004154 0.001958 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009834 -0.002893 0.000086 -0.000100 0.000588 -0.000049 19 20 21 1 C -0.000974 0.397170 0.374657 2 Si 0.001429 -0.029160 -0.010320 3 C 0.007481 -0.001351 -0.014293 4 C -0.006342 0.014192 0.013368 5 C -0.001721 -0.015647 -0.034996 6 H 0.000031 -0.001315 -0.012350 7 H 0.000001 -0.008467 0.007524 8 H 0.000172 -0.000141 0.000997 9 H 0.000022 -0.000177 -0.000136 10 H 0.000037 0.000022 -0.000137 11 H 0.000433 0.000007 -0.000177 12 F 0.002366 -0.002612 0.000615 13 C 0.377984 -0.004154 0.009834 14 C -0.039702 0.001958 -0.002893 15 H 0.007425 0.000073 0.000086 16 H -0.007824 0.000009 -0.000100 17 H -0.005883 -0.000203 0.000588 18 H -0.035236 -0.000100 -0.000049 19 H 0.579660 0.000100 -0.000048 20 H 0.000100 0.561146 -0.032189 21 H -0.000048 -0.032189 0.577587 Mulliken charges: 1 1 C -0.712781 2 Si 1.660669 3 C -0.681097 4 C -0.182369 5 C -0.135065 6 H 0.100150 7 H 0.111767 8 H 0.105019 9 H 0.100231 10 H 0.131975 11 H 0.114442 12 F -0.530371 13 C -0.451657 14 C -0.496113 15 H 0.139387 16 H 0.116592 17 H 0.121365 18 H 0.123995 19 H 0.120588 20 H 0.120840 21 H 0.122433 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.469508 2 Si 1.660669 3 C -0.434680 4 C 0.022881 5 C 0.076852 12 F -0.530371 13 C -0.207074 14 C -0.118768 APT charges: 1 1 C -0.297746 2 Si 1.581088 3 C -0.291106 4 C 0.114383 5 C 0.123882 6 H -0.061045 7 H -0.040633 8 H -0.044856 9 H -0.054085 10 H -0.019768 11 H -0.002994 12 F -0.695522 13 C -0.277263 14 C 0.091436 15 H -0.007671 16 H -0.046855 17 H -0.015257 18 H -0.025953 19 H -0.013766 20 H -0.007766 21 H -0.008505 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.314016 2 Si 1.581088 3 C -0.313867 4 C 0.015442 5 C 0.022204 12 F -0.695522 13 C -0.316982 14 C 0.021653 Electronic spatial extent (au): = 1312.7034 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3820 Y= 0.5051 Z= -1.7716 Tot= 1.8814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2884 YY= -57.8994 ZZ= -60.6535 XY= 0.3561 XZ= -1.9380 YZ= 1.3197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3253 YY= 0.7144 ZZ= -2.0397 XY= 0.3561 XZ= -1.9380 YZ= 1.3197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1708 YYY= -6.4056 ZZZ= 4.9657 XYY= 2.1432 XXY= -3.3077 XXZ= 4.4144 XZZ= -1.2231 YZZ= 2.0570 YYZ= 3.0809 XYZ= 2.4140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.8356 YYYY= -363.0896 ZZZZ= -288.8917 XXXY= -7.2203 XXXZ= 4.0564 YYYX= -6.3054 YYYZ= -8.9479 ZZZX= 2.2994 ZZZY= -3.1719 XXYY= -256.2930 XXZZ= -242.1149 YYZZ= -107.1343 XXYZ= -5.0761 YYXZ= 1.6935 ZZXY= 1.3848 N-N= 4.849675399332D+02 E-N=-2.446290193286D+03 KE= 6.240478915616D+02 Exact polarizability: 108.096 0.707 88.445 -0.634 2.824 80.836 Approx polarizability: 132.852 -0.540 124.698 -0.192 0.496 121.959 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001537982 -0.003933813 0.002632656 2 14 -0.000058028 0.000031704 0.000070275 3 6 0.000029712 -0.000050264 -0.000065688 4 6 0.000502160 0.000194843 0.000091862 5 6 -0.001750769 0.001316437 0.000752545 6 1 0.001367453 -0.001800858 0.000700803 7 1 0.000418735 0.000476377 -0.001429330 8 1 0.000032012 0.000039846 -0.000128008 9 1 -0.000537026 -0.000225100 0.000029029 10 1 -0.000005161 -0.000007815 0.000007806 11 1 -0.000014972 0.000042108 0.000053026 12 9 0.000002014 -0.000002229 -0.000004069 13 6 -0.000092618 0.000366530 0.000188358 14 6 0.000097626 0.000076906 -0.000016493 15 1 -0.000021210 0.000021542 -0.000074185 16 1 -0.000119174 0.000017145 0.000092593 17 1 0.000040530 -0.000110121 0.000001514 18 1 0.000155482 -0.000433572 -0.000008024 19 1 -0.000054327 0.000055943 -0.000198330 20 1 0.000385798 0.000985107 0.001665716 21 1 0.001159743 0.002939282 -0.004362054 ------------------------------------------------------------------- Cartesian Forces: Max 0.004362054 RMS 0.001071013 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 48 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0028768792 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000060 -0.000047 -0.000010 Rot= 1.000000 0.000003 -0.000004 0.000007 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034794995 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51585922D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.76D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.25D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.52D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.87D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10923 -24.64783 -10.17193 -10.17097 -10.16417 Alpha occ. eigenvalues -- -10.16067 -10.15274 -10.15257 -5.27924 -3.64003 Alpha occ. eigenvalues -- -3.63655 -3.63582 -1.16473 -0.80771 -0.76089 Alpha occ. eigenvalues -- -0.71200 -0.65225 -0.62100 -0.57004 -0.51457 Alpha occ. eigenvalues -- -0.47204 -0.46748 -0.44958 -0.44124 -0.43051 Alpha occ. eigenvalues -- -0.41330 -0.40927 -0.39089 -0.37111 -0.36582 Alpha occ. eigenvalues -- -0.35604 -0.35473 -0.34009 -0.33066 -0.28831 Alpha occ. eigenvalues -- -0.28367 Alpha virt. eigenvalues -- -0.00743 0.00519 0.01402 0.01894 0.03331 Alpha virt. eigenvalues -- 0.03662 0.04078 0.05098 0.05551 0.05904 Alpha virt. eigenvalues -- 0.06270 0.07226 0.08220 0.08571 0.08838 Alpha virt. eigenvalues -- 0.09921 0.10350 0.10766 0.11372 0.11588 Alpha virt. eigenvalues -- 0.11927 0.12484 0.12830 0.13489 0.14443 Alpha virt. eigenvalues -- 0.14680 0.15249 0.15694 0.16247 0.16411 Alpha virt. eigenvalues -- 0.17233 0.18188 0.20101 0.20622 0.20809 Alpha virt. eigenvalues -- 0.21186 0.22860 0.22969 0.24352 0.24938 Alpha virt. eigenvalues -- 0.25735 0.26275 0.26814 0.28089 0.29527 Alpha virt. eigenvalues -- 0.30322 0.30523 0.30936 0.32911 0.33460 Alpha virt. eigenvalues -- 0.33977 0.35541 0.36205 0.36947 0.37662 Alpha virt. eigenvalues -- 0.39789 0.41187 0.42056 0.42223 0.43502 Alpha virt. eigenvalues -- 0.44427 0.46178 0.46723 0.47220 0.48925 Alpha virt. eigenvalues -- 0.51237 0.51359 0.52134 0.54738 0.55190 Alpha virt. eigenvalues -- 0.55748 0.57296 0.58164 0.60251 0.61073 Alpha virt. eigenvalues -- 0.62230 0.63053 0.63697 0.63886 0.65133 Alpha virt. eigenvalues -- 0.66374 0.67099 0.67331 0.70589 0.70856 Alpha virt. eigenvalues -- 0.71934 0.72314 0.73459 0.74261 0.75337 Alpha virt. eigenvalues -- 0.75479 0.76421 0.77449 0.80264 0.80946 Alpha virt. eigenvalues -- 0.83259 0.85837 0.86587 0.88226 0.89294 Alpha virt. eigenvalues -- 0.92251 0.94098 0.95521 0.97478 0.98444 Alpha virt. eigenvalues -- 1.04007 1.05347 1.06675 1.08574 1.09065 Alpha virt. eigenvalues -- 1.13129 1.14731 1.15534 1.18232 1.18964 Alpha virt. eigenvalues -- 1.23316 1.23894 1.25449 1.27052 1.28445 Alpha virt. eigenvalues -- 1.29376 1.31091 1.32951 1.35480 1.36888 Alpha virt. eigenvalues -- 1.38147 1.38600 1.39972 1.43587 1.44093 Alpha virt. eigenvalues -- 1.46183 1.47859 1.48754 1.51079 1.52542 Alpha virt. eigenvalues -- 1.57166 1.65109 1.68306 1.69505 1.73124 Alpha virt. eigenvalues -- 1.74035 1.77999 1.80123 1.80574 1.82441 Alpha virt. eigenvalues -- 1.84326 1.86737 1.87291 1.88468 1.89901 Alpha virt. eigenvalues -- 1.91756 1.93660 1.98084 1.99953 2.02098 Alpha virt. eigenvalues -- 2.02955 2.07641 2.09253 2.12131 2.14124 Alpha virt. eigenvalues -- 2.16278 2.18173 2.19918 2.21585 2.23033 Alpha virt. eigenvalues -- 2.23878 2.25854 2.27209 2.28684 2.30741 Alpha virt. eigenvalues -- 2.32840 2.34012 2.35050 2.38165 2.38955 Alpha virt. eigenvalues -- 2.39711 2.42808 2.43872 2.46938 2.47599 Alpha virt. eigenvalues -- 2.51826 2.56427 2.57293 2.60914 2.64437 Alpha virt. eigenvalues -- 2.70329 2.73801 2.75527 2.76769 2.78113 Alpha virt. eigenvalues -- 2.80025 2.80948 2.81540 2.83504 2.84853 Alpha virt. eigenvalues -- 2.87097 2.90133 2.91228 2.98223 3.03616 Alpha virt. eigenvalues -- 3.11983 3.20670 3.21808 3.23758 3.26806 Alpha virt. eigenvalues -- 3.27651 3.28658 3.29431 3.32959 3.35974 Alpha virt. eigenvalues -- 3.40484 3.41779 3.44018 3.44721 3.47338 Alpha virt. eigenvalues -- 3.49571 3.51137 3.52592 3.54728 3.55483 Alpha virt. eigenvalues -- 3.55904 3.58782 3.60681 3.60856 3.63613 Alpha virt. eigenvalues -- 3.65360 3.65872 3.69929 3.72958 3.73963 Alpha virt. eigenvalues -- 3.80092 3.81740 3.85867 3.90934 3.93773 Alpha virt. eigenvalues -- 4.18962 4.19874 4.21385 4.24688 4.25039 Alpha virt. eigenvalues -- 4.27829 4.31104 4.39744 4.41786 4.42218 Alpha virt. eigenvalues -- 4.46365 5.97234 6.40394 6.43809 6.49438 Alpha virt. eigenvalues -- 9.10156 9.10300 9.23275 9.27074 9.46471 Alpha virt. eigenvalues -- 11.54718 11.66567 11.74045 23.85188 23.89787 Alpha virt. eigenvalues -- 23.96638 23.99539 24.02461 24.04420 66.89348 Alpha virt. eigenvalues -- 141.47467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759834 0.239156 0.014499 -0.053947 0.042808 -0.024209 2 Si 0.239156 11.528892 0.297593 -0.063200 -0.042885 0.001731 3 C 0.014499 0.297593 5.729991 0.092472 -0.066962 0.012175 4 C -0.053947 -0.063200 0.092472 5.301578 0.125099 -0.032650 5 C 0.042808 -0.042885 -0.066962 0.125099 5.383167 0.399172 6 H -0.024209 0.001731 0.012175 -0.032650 0.399172 0.608677 7 H -0.081739 0.018625 -0.009816 -0.049517 0.463833 -0.040309 8 H -0.008218 0.014304 -0.070039 0.453404 -0.054551 -0.008769 9 H 0.018768 0.003655 -0.018839 0.396366 -0.042589 -0.000699 10 H -0.015230 -0.006596 0.400763 -0.056284 0.020199 -0.000147 11 H 0.000947 -0.034220 0.383721 -0.018255 0.013607 -0.000186 12 F 0.049203 0.290495 0.017328 -0.008215 -0.025337 -0.000070 13 C -0.029876 0.267767 -0.077735 0.071131 -0.017232 -0.000999 14 C 0.042451 -0.112011 -0.003564 0.004138 -0.016712 -0.000151 15 H -0.001441 -0.002800 -0.000608 -0.000460 -0.000459 0.000001 16 H 0.000504 0.006959 0.000722 0.000309 -0.000077 -0.000000 17 H -0.005069 0.000253 -0.001979 -0.000493 0.001938 0.000007 18 H -0.000484 -0.031393 -0.010894 0.001024 0.001525 0.000008 19 H -0.000874 0.001302 0.007513 -0.006336 -0.001770 0.000031 20 H 0.396498 -0.029316 -0.001305 0.014183 -0.015696 -0.001319 21 H 0.374048 -0.010464 -0.014301 0.013389 -0.035481 -0.012368 7 8 9 10 11 12 1 C -0.081739 -0.008218 0.018768 -0.015230 0.000947 0.049203 2 Si 0.018625 0.014304 0.003655 -0.006596 -0.034220 0.290495 3 C -0.009816 -0.070039 -0.018839 0.400763 0.383721 0.017328 4 C -0.049517 0.453404 0.396366 -0.056284 -0.018255 -0.008215 5 C 0.463833 -0.054551 -0.042589 0.020199 0.013607 -0.025337 6 H -0.040309 -0.008769 -0.000699 -0.000147 -0.000186 -0.000070 7 H 0.588021 0.007967 -0.007836 0.000814 -0.000246 -0.000652 8 H 0.007967 0.604633 -0.040337 0.007615 -0.010805 -0.000154 9 H -0.007836 -0.040337 0.604976 -0.011543 -0.000669 -0.000045 10 H 0.000814 0.007615 -0.011543 0.563093 -0.030087 -0.001548 11 H -0.000246 -0.010805 -0.000669 -0.030087 0.575125 0.000670 12 F -0.000652 -0.000154 -0.000045 -0.001548 0.000670 9.253251 13 C 0.000834 -0.001128 -0.001456 -0.001251 0.001461 -0.023604 14 C -0.000689 -0.000118 0.000346 -0.001710 0.002812 -0.020118 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003282 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000512 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003717 19 H 0.000000 0.000171 0.000022 0.000037 0.000433 0.002366 20 H -0.008450 -0.000140 -0.000178 0.000020 0.000007 -0.002599 21 H 0.007515 0.001011 -0.000134 -0.000136 -0.000177 0.000630 13 14 15 16 17 18 1 C -0.029876 0.042451 -0.001441 0.000504 -0.005069 -0.000484 2 Si 0.267767 -0.112011 -0.002800 0.006959 0.000253 -0.031393 3 C -0.077735 -0.003564 -0.000608 0.000722 -0.001979 -0.010894 4 C 0.071131 0.004138 -0.000460 0.000309 -0.000493 0.001024 5 C -0.017232 -0.016712 -0.000459 -0.000077 0.001938 0.001525 6 H -0.000999 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000834 -0.000689 0.000003 -0.000000 0.000006 0.000003 8 H -0.001128 -0.000118 0.000003 -0.000001 0.000010 0.000057 9 H -0.001456 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001251 -0.001710 0.000006 0.000004 0.000001 0.000029 11 H 0.001461 0.002812 0.000005 -0.000015 0.000015 0.001409 12 F -0.023604 -0.020118 0.003282 -0.000235 -0.000512 -0.003717 13 C 5.535456 0.077360 -0.068975 -0.028321 -0.045522 0.413414 14 C 0.077360 5.327049 0.445495 0.397046 0.416336 -0.026713 15 H -0.068975 0.445495 0.547929 -0.031286 -0.031850 -0.005094 16 H -0.028321 0.397046 -0.031286 0.586593 -0.032911 -0.007441 17 H -0.045522 0.416336 -0.031850 -0.032911 0.576919 0.007501 18 H 0.413414 -0.026713 -0.005094 -0.007441 0.007501 0.572235 19 H 0.377906 -0.039587 0.007432 -0.007832 -0.005878 -0.035205 20 H -0.004164 0.001989 0.000072 0.000009 -0.000199 -0.000100 21 H 0.009786 -0.002890 0.000087 -0.000101 0.000591 -0.000046 19 20 21 1 C -0.000874 0.396498 0.374048 2 Si 0.001302 -0.029316 -0.010464 3 C 0.007513 -0.001305 -0.014301 4 C -0.006336 0.014183 0.013389 5 C -0.001770 -0.015696 -0.035481 6 H 0.000031 -0.001319 -0.012368 7 H 0.000000 -0.008450 0.007515 8 H 0.000171 -0.000140 0.001011 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002366 -0.002599 0.000630 13 C 0.377906 -0.004164 0.009786 14 C -0.039587 0.001989 -0.002890 15 H 0.007432 0.000072 0.000087 16 H -0.007832 0.000009 -0.000101 17 H -0.005878 -0.000199 0.000591 18 H -0.035205 -0.000100 -0.000046 19 H 0.579719 0.000100 -0.000066 20 H 0.000100 0.561120 -0.031830 21 H -0.000066 -0.031830 0.578015 Mulliken charges: 1 1 C -0.717627 2 Si 1.662152 3 C -0.680735 4 C -0.183736 5 C -0.131598 6 H 0.100074 7 H 0.111632 8 H 0.105085 9 H 0.100194 10 H 0.131949 11 H 0.114448 12 F -0.530417 13 C -0.454851 14 C -0.490760 15 H 0.138658 16 H 0.116074 17 H 0.120837 18 H 0.123884 19 H 0.120516 20 H 0.121301 21 H 0.122920 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473406 2 Si 1.662152 3 C -0.434338 4 C 0.021543 5 C 0.080108 12 F -0.530417 13 C -0.210451 14 C -0.115191 APT charges: 1 1 C -0.294266 2 Si 1.581289 3 C -0.291137 4 C 0.115262 5 C 0.120500 6 H -0.059666 7 H -0.039914 8 H -0.044850 9 H -0.054486 10 H -0.019797 11 H -0.002970 12 F -0.695840 13 C -0.275592 14 C 0.085902 15 H -0.006491 16 H -0.044971 17 H -0.013662 18 H -0.026062 19 H -0.014056 20 H -0.008701 21 H -0.010494 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313461 2 Si 1.581289 3 C -0.313903 4 C 0.015926 5 C 0.020919 12 F -0.695840 13 C -0.315709 14 C 0.020779 Electronic spatial extent (au): = 1312.5154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3796 Y= 0.5095 Z= -1.7664 Tot= 1.8771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2285 YY= -57.8963 ZZ= -60.6478 XY= 0.3634 XZ= -1.9470 YZ= 1.3215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3624 YY= 0.6945 ZZ= -2.0569 XY= 0.3634 XZ= -1.9470 YZ= 1.3215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3878 YYY= -6.4198 ZZZ= 4.9792 XYY= 2.1964 XXY= -3.1930 XXZ= 4.4305 XZZ= -1.1970 YZZ= 2.0805 YYZ= 3.0893 XYZ= 2.3974 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1161.8391 YYYY= -363.2254 ZZZZ= -288.8784 XXXY= -7.0485 XXXZ= 3.8880 YYYX= -6.2292 YYYZ= -8.9458 ZZZX= 2.2018 ZZZY= -3.1787 XXYY= -255.9396 XXZZ= -241.9488 YYZZ= -107.0943 XXYZ= -5.0918 YYXZ= 1.6419 ZZXY= 1.4200 N-N= 4.850028768792D+02 E-N=-2.446373669303D+03 KE= 6.240620771802D+02 Exact polarizability: 107.897 0.775 88.398 -0.607 2.814 80.804 Approx polarizability: 132.652 -0.420 124.585 -0.172 0.473 121.935 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044497 -0.000102348 0.000146840 2 14 0.000039457 -0.000012199 -0.000057669 3 6 -0.000029201 -0.000077598 0.000051410 4 6 0.000001078 -0.000012930 0.000037493 5 6 -0.000040290 0.000077731 -0.000056045 6 1 0.000048960 -0.000065731 0.000024192 7 1 -0.000011667 -0.000010284 0.000033704 8 1 0.000006815 0.000013794 -0.000039652 9 1 -0.000010273 -0.000003203 0.000000248 10 1 0.000028044 0.000055135 -0.000078023 11 1 -0.000005890 0.000025252 0.000032563 12 9 0.000000521 0.000000065 0.000017511 13 6 -0.000182209 0.000369009 -0.000184901 14 6 -0.002802106 -0.002658519 -0.000458356 15 1 0.000864652 -0.000781746 0.002961198 16 1 0.003195751 -0.000392402 -0.002465026 17 1 -0.001262510 0.003846101 -0.000024027 18 1 0.000110356 -0.000319477 -0.000018024 19 1 0.000054382 -0.000054866 0.000218652 20 1 -0.000001876 0.000001328 0.000010625 21 1 0.000040503 0.000102888 -0.000152714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003846101 RMS 0.000964269 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 49 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8749972315 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000060 0.000047 0.000010 Rot= 1.000000 -0.000003 0.000004 -0.000007 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034796370 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51749423D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.79D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.61D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 5.00D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10937 -24.64791 -10.17201 -10.17102 -10.16778 Alpha occ. eigenvalues -- -10.16096 -10.15287 -10.15263 -5.27938 -3.64017 Alpha occ. eigenvalues -- -3.63669 -3.63597 -1.16481 -0.80777 -0.76001 Alpha occ. eigenvalues -- -0.71207 -0.65196 -0.61952 -0.57009 -0.51463 Alpha occ. eigenvalues -- -0.47209 -0.46755 -0.44892 -0.44058 -0.43053 Alpha occ. eigenvalues -- -0.41330 -0.40881 -0.39084 -0.37090 -0.36546 Alpha occ. eigenvalues -- -0.35529 -0.35465 -0.34008 -0.33071 -0.28824 Alpha occ. eigenvalues -- -0.28377 Alpha virt. eigenvalues -- -0.00755 0.00499 0.01392 0.01886 0.03320 Alpha virt. eigenvalues -- 0.03652 0.04066 0.05090 0.05544 0.05884 Alpha virt. eigenvalues -- 0.06261 0.07209 0.08210 0.08556 0.08827 Alpha virt. eigenvalues -- 0.09902 0.10342 0.10756 0.11352 0.11551 Alpha virt. eigenvalues -- 0.11919 0.12452 0.12816 0.13455 0.14433 Alpha virt. eigenvalues -- 0.14663 0.15230 0.15677 0.16215 0.16377 Alpha virt. eigenvalues -- 0.17163 0.18147 0.20059 0.20472 0.20802 Alpha virt. eigenvalues -- 0.21137 0.22850 0.22914 0.24350 0.24923 Alpha virt. eigenvalues -- 0.25680 0.26247 0.26707 0.28074 0.29522 Alpha virt. eigenvalues -- 0.30322 0.30504 0.30920 0.32887 0.33447 Alpha virt. eigenvalues -- 0.33960 0.35512 0.36179 0.36937 0.37654 Alpha virt. eigenvalues -- 0.39804 0.41167 0.42065 0.42246 0.43499 Alpha virt. eigenvalues -- 0.44424 0.46199 0.46696 0.47211 0.48880 Alpha virt. eigenvalues -- 0.51163 0.51336 0.52130 0.54703 0.55188 Alpha virt. eigenvalues -- 0.55703 0.57295 0.58137 0.60228 0.60906 Alpha virt. eigenvalues -- 0.62072 0.62943 0.63669 0.63836 0.65018 Alpha virt. eigenvalues -- 0.66315 0.67053 0.67311 0.70506 0.70839 Alpha virt. eigenvalues -- 0.71860 0.72281 0.73362 0.74219 0.74901 Alpha virt. eigenvalues -- 0.75429 0.76395 0.77440 0.80265 0.80920 Alpha virt. eigenvalues -- 0.83187 0.85849 0.86586 0.88232 0.89252 Alpha virt. eigenvalues -- 0.92232 0.94045 0.95549 0.97453 0.98403 Alpha virt. eigenvalues -- 1.04013 1.05333 1.06659 1.08554 1.09017 Alpha virt. eigenvalues -- 1.13119 1.14707 1.15520 1.18223 1.18935 Alpha virt. eigenvalues -- 1.23319 1.23889 1.25445 1.27071 1.28437 Alpha virt. eigenvalues -- 1.29360 1.31063 1.32943 1.35472 1.36863 Alpha virt. eigenvalues -- 1.38131 1.38548 1.39942 1.43523 1.44072 Alpha virt. eigenvalues -- 1.46075 1.47503 1.48622 1.50995 1.52478 Alpha virt. eigenvalues -- 1.57083 1.65111 1.68278 1.69459 1.72766 Alpha virt. eigenvalues -- 1.73568 1.77902 1.79930 1.80507 1.82414 Alpha virt. eigenvalues -- 1.84255 1.86643 1.87259 1.88276 1.89851 Alpha virt. eigenvalues -- 1.91611 1.93468 1.97963 1.99815 2.02039 Alpha virt. eigenvalues -- 2.02861 2.07563 2.09156 2.11870 2.14033 Alpha virt. eigenvalues -- 2.16009 2.18030 2.19443 2.21505 2.22623 Alpha virt. eigenvalues -- 2.23556 2.25662 2.27094 2.28474 2.30631 Alpha virt. eigenvalues -- 2.32291 2.33288 2.34964 2.36793 2.38528 Alpha virt. eigenvalues -- 2.39500 2.42571 2.43534 2.46092 2.47026 Alpha virt. eigenvalues -- 2.51797 2.56400 2.57106 2.60886 2.64492 Alpha virt. eigenvalues -- 2.70482 2.73788 2.75561 2.76783 2.78102 Alpha virt. eigenvalues -- 2.79999 2.80944 2.81545 2.83460 2.84811 Alpha virt. eigenvalues -- 2.87126 2.90108 2.91192 2.98228 3.03585 Alpha virt. eigenvalues -- 3.12076 3.20621 3.21806 3.23658 3.26755 Alpha virt. eigenvalues -- 3.27617 3.28683 3.29492 3.32871 3.35970 Alpha virt. eigenvalues -- 3.40692 3.41995 3.44005 3.44760 3.47490 Alpha virt. eigenvalues -- 3.49561 3.51024 3.52613 3.54714 3.55476 Alpha virt. eigenvalues -- 3.55927 3.58769 3.60678 3.60851 3.63594 Alpha virt. eigenvalues -- 3.65336 3.65853 3.69910 3.72936 3.73950 Alpha virt. eigenvalues -- 3.80080 3.81724 3.85866 3.90919 3.93717 Alpha virt. eigenvalues -- 4.18774 4.19451 4.20562 4.22114 4.22775 Alpha virt. eigenvalues -- 4.27788 4.31087 4.39589 4.41494 4.42204 Alpha virt. eigenvalues -- 4.46355 5.97221 6.40387 6.43805 6.49432 Alpha virt. eigenvalues -- 9.10147 9.10292 9.23265 9.27063 9.46462 Alpha virt. eigenvalues -- 11.54707 11.66552 11.74035 23.85177 23.89226 Alpha virt. eigenvalues -- 23.96366 23.99353 24.00615 24.04280 66.89340 Alpha virt. eigenvalues -- 141.47454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762419 0.238309 0.013833 -0.053478 0.041682 -0.024183 2 Si 0.238309 11.529676 0.297841 -0.063331 -0.042760 0.001745 3 C 0.013833 0.297841 5.729211 0.093133 -0.067003 0.012141 4 C -0.053478 -0.063331 0.093133 5.300593 0.125598 -0.032579 5 C 0.041682 -0.042760 -0.067003 0.125598 5.383142 0.399125 6 H -0.024183 0.001745 0.012141 -0.032579 0.399125 0.608603 7 H -0.081766 0.018620 -0.009817 -0.049555 0.463904 -0.040308 8 H -0.008255 0.014317 -0.070010 0.453392 -0.054543 -0.008769 9 H 0.018781 0.003680 -0.018924 0.396461 -0.042652 -0.000698 10 H -0.015259 -0.006584 0.400856 -0.056284 0.020219 -0.000147 11 H 0.000963 -0.034207 0.383669 -0.018242 0.013594 -0.000185 12 F 0.049286 0.290438 0.017281 -0.008161 -0.025405 -0.000070 13 C -0.030231 0.268195 -0.077072 0.070914 -0.017026 -0.000996 14 C 0.043603 -0.113443 -0.003894 0.004105 -0.016828 -0.000152 15 H -0.001452 -0.002900 -0.000634 -0.000455 -0.000477 0.000001 16 H 0.000495 0.007176 0.000736 0.000304 -0.000076 -0.000000 17 H -0.004978 -0.000017 -0.002023 -0.000486 0.001989 0.000007 18 H -0.000510 -0.031466 -0.010949 0.001043 0.001531 0.000008 19 H -0.000923 0.001375 0.007481 -0.006329 -0.001768 0.000031 20 H 0.396420 -0.029277 -0.001262 0.014120 -0.015630 -0.001318 21 H 0.373949 -0.010532 -0.014287 0.013366 -0.035415 -0.012368 7 8 9 10 11 12 1 C -0.081766 -0.008255 0.018781 -0.015259 0.000963 0.049286 2 Si 0.018620 0.014317 0.003680 -0.006584 -0.034207 0.290438 3 C -0.009817 -0.070010 -0.018924 0.400856 0.383669 0.017281 4 C -0.049555 0.453392 0.396461 -0.056284 -0.018242 -0.008161 5 C 0.463904 -0.054543 -0.042652 0.020219 0.013594 -0.025405 6 H -0.040308 -0.008769 -0.000698 -0.000147 -0.000185 -0.000070 7 H 0.588008 0.007966 -0.007832 0.000814 -0.000246 -0.000651 8 H 0.007966 0.604610 -0.040326 0.007613 -0.010806 -0.000154 9 H -0.007832 -0.040326 0.604922 -0.011536 -0.000669 -0.000045 10 H 0.000814 0.007613 -0.011536 0.562992 -0.030091 -0.001546 11 H -0.000246 -0.010806 -0.000669 -0.030091 0.575116 0.000669 12 F -0.000651 -0.000154 -0.000045 -0.001546 0.000669 9.253152 13 C 0.000845 -0.001128 -0.001450 -0.001268 0.001475 -0.023401 14 C -0.000696 -0.000125 0.000350 -0.001719 0.002834 -0.020253 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003313 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000504 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003728 19 H 0.000001 0.000171 0.000022 0.000038 0.000433 0.002367 20 H -0.008450 -0.000139 -0.000178 0.000020 0.000007 -0.002601 21 H 0.007510 0.001013 -0.000134 -0.000136 -0.000177 0.000630 13 14 15 16 17 18 1 C -0.030231 0.043603 -0.001452 0.000495 -0.004978 -0.000510 2 Si 0.268195 -0.113443 -0.002900 0.007176 -0.000017 -0.031466 3 C -0.077072 -0.003894 -0.000634 0.000736 -0.002023 -0.010949 4 C 0.070914 0.004105 -0.000455 0.000304 -0.000486 0.001043 5 C -0.017026 -0.016828 -0.000477 -0.000076 0.001989 0.001531 6 H -0.000996 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000845 -0.000696 0.000003 -0.000000 0.000006 0.000003 8 H -0.001128 -0.000125 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001268 -0.001719 0.000006 0.000004 0.000001 0.000029 11 H 0.001475 0.002834 0.000005 -0.000015 0.000015 0.001408 12 F -0.023401 -0.020253 0.003313 -0.000233 -0.000504 -0.003728 13 C 5.540343 0.068268 -0.069675 -0.029206 -0.046041 0.413399 14 C 0.068268 5.351580 0.444423 0.395485 0.414917 -0.026821 15 H -0.069675 0.444423 0.548030 -0.031021 -0.031666 -0.005095 16 H -0.029206 0.395485 -0.031021 0.587232 -0.032588 -0.007436 17 H -0.046041 0.414917 -0.031666 -0.032588 0.577388 0.007475 18 H 0.413399 -0.026821 -0.005095 -0.007436 0.007475 0.572259 19 H 0.377893 -0.039675 0.007415 -0.007817 -0.005888 -0.035222 20 H -0.004183 0.001954 0.000073 0.000009 -0.000207 -0.000100 21 H 0.009859 -0.002939 0.000086 -0.000100 0.000596 -0.000046 19 20 21 1 C -0.000923 0.396420 0.373949 2 Si 0.001375 -0.029277 -0.010532 3 C 0.007481 -0.001262 -0.014287 4 C -0.006329 0.014120 0.013366 5 C -0.001768 -0.015630 -0.035415 6 H 0.000031 -0.001318 -0.012368 7 H 0.000001 -0.008450 0.007510 8 H 0.000171 -0.000139 0.001013 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002367 -0.002601 0.000630 13 C 0.377893 -0.004183 0.009859 14 C -0.039675 0.001954 -0.002939 15 H 0.007415 0.000073 0.000086 16 H -0.007817 0.000009 -0.000100 17 H -0.005888 -0.000207 0.000596 18 H -0.035222 -0.000100 -0.000046 19 H 0.579532 0.000100 -0.000067 20 H 0.000100 0.560992 -0.031800 21 H -0.000067 -0.031800 0.577948 Mulliken charges: 1 1 C -0.718706 2 Si 1.663147 3 C -0.680305 4 C -0.184129 5 C -0.131201 6 H 0.100113 7 H 0.111643 8 H 0.105107 9 H 0.100230 10 H 0.131977 11 H 0.114450 12 F -0.530383 13 C -0.449514 14 C -0.500974 15 H 0.140014 16 H 0.117052 17 H 0.121994 18 H 0.124159 19 H 0.120833 20 H 0.121452 21 H 0.123043 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474212 2 Si 1.663147 3 C -0.433878 4 C 0.021208 5 C 0.080555 12 F -0.530383 13 C -0.204523 14 C -0.121915 APT charges: 1 1 C -0.294081 2 Si 1.581030 3 C -0.291237 4 C 0.115266 5 C 0.120426 6 H -0.059557 7 H -0.039938 8 H -0.044855 9 H -0.054478 10 H -0.019754 11 H -0.002860 12 F -0.695459 13 C -0.278061 14 C 0.096386 15 H -0.008779 16 H -0.048536 17 H -0.016677 18 H -0.026069 19 H -0.013614 20 H -0.008623 21 H -0.010529 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313232 2 Si 1.581030 3 C -0.313852 4 C 0.015933 5 C 0.020931 12 F -0.695459 13 C -0.317744 14 C 0.022393 Electronic spatial extent (au): = 1312.9911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3960 Y= 0.4991 Z= -1.7674 Tot= 1.8787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3199 YY= -57.9289 ZZ= -60.6649 XY= 0.3264 XZ= -1.9443 YZ= 1.3276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3180 YY= 0.7090 ZZ= -2.0270 XY= 0.3264 XZ= -1.9443 YZ= 1.3276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7888 YYY= -6.5152 ZZZ= 5.0064 XYY= 2.0441 XXY= -3.3485 XXZ= 4.4546 XZZ= -1.2720 YZZ= 2.0349 YYZ= 3.1016 XYZ= 2.4134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1165.0197 YYYY= -363.5532 ZZZZ= -289.0760 XXXY= -7.7481 XXXZ= 4.0457 YYYX= -6.5201 YYYZ= -8.8880 ZZZX= 2.3375 ZZZY= -3.1097 XXYY= -256.5422 XXZZ= -242.2454 YYZZ= -107.2173 XXYZ= -5.0221 YYXZ= 1.6992 ZZXY= 1.2962 N-N= 4.848749972315D+02 E-N=-2.446080708652D+03 KE= 6.240171906711D+02 Exact polarizability: 108.256 0.783 88.623 -0.659 2.798 80.997 Approx polarizability: 133.046 -0.472 124.970 -0.247 0.449 122.271 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043884 0.000100836 -0.000146290 2 14 -0.000039164 0.000012180 0.000058052 3 6 0.000029684 0.000077982 -0.000053433 4 6 -0.000000225 0.000012522 -0.000037037 5 6 0.000039235 -0.000078418 0.000056205 6 1 -0.000049342 0.000064363 -0.000023550 7 1 0.000011493 0.000008613 -0.000034293 8 1 -0.000006376 -0.000013438 0.000038693 9 1 0.000010256 0.000002027 -0.000001330 10 1 -0.000027455 -0.000056468 0.000077001 11 1 0.000006847 -0.000025143 -0.000034045 12 9 -0.000000595 -0.000000972 -0.000018057 13 6 0.000182390 -0.000366398 0.000185754 14 6 0.002711583 0.002560526 0.000467796 15 1 -0.000842764 0.000761083 -0.002882099 16 1 -0.003083914 0.000380706 0.002379654 17 1 0.001217381 -0.003712243 0.000024369 18 1 -0.000109021 0.000320015 0.000017674 19 1 -0.000053891 0.000056675 -0.000219289 20 1 0.000001067 -0.000001952 -0.000009097 21 1 -0.000041073 -0.000102495 0.000153324 ------------------------------------------------------------------- Cartesian Forces: Max 0.003712243 RMS 0.000932611 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 49 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9812896647 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000012 0.000077 -0.000034 Rot= 1.000000 -0.000015 0.000001 0.000003 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034794566 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.53036066D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.87D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.58D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.67D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 5.19D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64789 -10.17214 -10.17107 -10.16595 Alpha occ. eigenvalues -- -10.16078 -10.15279 -10.15132 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16480 -0.80774 -0.76044 Alpha occ. eigenvalues -- -0.71237 -0.65230 -0.62038 -0.57022 -0.51474 Alpha occ. eigenvalues -- -0.47199 -0.46758 -0.44925 -0.44092 -0.43083 Alpha occ. eigenvalues -- -0.41350 -0.40907 -0.39085 -0.37131 -0.36568 Alpha occ. eigenvalues -- -0.35565 -0.35471 -0.34009 -0.33083 -0.28825 Alpha occ. eigenvalues -- -0.28366 Alpha virt. eigenvalues -- -0.00746 0.00515 0.01398 0.01893 0.03328 Alpha virt. eigenvalues -- 0.03666 0.04078 0.05095 0.05549 0.05904 Alpha virt. eigenvalues -- 0.06267 0.07218 0.08219 0.08579 0.08835 Alpha virt. eigenvalues -- 0.09915 0.10359 0.10764 0.11363 0.11566 Alpha virt. eigenvalues -- 0.11923 0.12472 0.12827 0.13481 0.14438 Alpha virt. eigenvalues -- 0.14681 0.15255 0.15689 0.16235 0.16404 Alpha virt. eigenvalues -- 0.17201 0.18184 0.20071 0.20546 0.20803 Alpha virt. eigenvalues -- 0.21199 0.22852 0.22949 0.24358 0.24942 Alpha virt. eigenvalues -- 0.25712 0.26281 0.26767 0.28091 0.29543 Alpha virt. eigenvalues -- 0.30386 0.30512 0.30931 0.32903 0.33457 Alpha virt. eigenvalues -- 0.33974 0.35527 0.36193 0.36946 0.37668 Alpha virt. eigenvalues -- 0.39793 0.41184 0.42063 0.42235 0.43497 Alpha virt. eigenvalues -- 0.44415 0.46188 0.46710 0.47221 0.48908 Alpha virt. eigenvalues -- 0.51205 0.51337 0.52146 0.54712 0.55186 Alpha virt. eigenvalues -- 0.55722 0.57301 0.58154 0.60257 0.61016 Alpha virt. eigenvalues -- 0.62152 0.62999 0.63698 0.63825 0.65106 Alpha virt. eigenvalues -- 0.66354 0.67090 0.67352 0.70617 0.70893 Alpha virt. eigenvalues -- 0.71907 0.72434 0.73453 0.74297 0.75126 Alpha virt. eigenvalues -- 0.75492 0.76424 0.77445 0.80260 0.80932 Alpha virt. eigenvalues -- 0.83249 0.85840 0.86579 0.88229 0.89277 Alpha virt. eigenvalues -- 0.92244 0.94072 0.95558 0.97465 0.98427 Alpha virt. eigenvalues -- 1.04030 1.05327 1.06678 1.08568 1.09034 Alpha virt. eigenvalues -- 1.13155 1.14718 1.15522 1.18220 1.18947 Alpha virt. eigenvalues -- 1.23312 1.23891 1.25469 1.27059 1.28441 Alpha virt. eigenvalues -- 1.29362 1.31089 1.32959 1.35475 1.36856 Alpha virt. eigenvalues -- 1.38135 1.38578 1.39955 1.43561 1.44075 Alpha virt. eigenvalues -- 1.46127 1.47688 1.48682 1.51042 1.52509 Alpha virt. eigenvalues -- 1.57143 1.65130 1.68296 1.69645 1.73020 Alpha virt. eigenvalues -- 1.73804 1.77925 1.80057 1.80608 1.82519 Alpha virt. eigenvalues -- 1.84344 1.86884 1.87300 1.88372 1.89931 Alpha virt. eigenvalues -- 1.91692 1.93592 1.98048 1.99928 2.02104 Alpha virt. eigenvalues -- 2.02925 2.07612 2.09215 2.12025 2.14120 Alpha virt. eigenvalues -- 2.16173 2.18144 2.19806 2.21779 2.22929 Alpha virt. eigenvalues -- 2.23863 2.25767 2.27233 2.28616 2.30665 Alpha virt. eigenvalues -- 2.32637 2.33675 2.35359 2.37607 2.38835 Alpha virt. eigenvalues -- 2.39829 2.42698 2.43783 2.46530 2.47379 Alpha virt. eigenvalues -- 2.51894 2.56463 2.57315 2.61028 2.64480 Alpha virt. eigenvalues -- 2.70413 2.73772 2.75593 2.76789 2.78091 Alpha virt. eigenvalues -- 2.80013 2.80966 2.81536 2.83532 2.84824 Alpha virt. eigenvalues -- 2.87140 2.90143 2.91237 2.98227 3.03602 Alpha virt. eigenvalues -- 3.12042 3.20623 3.21783 3.23713 3.26829 Alpha virt. eigenvalues -- 3.27626 3.28661 3.29451 3.32929 3.36079 Alpha virt. eigenvalues -- 3.40598 3.41909 3.44011 3.44714 3.47388 Alpha virt. eigenvalues -- 3.49532 3.51125 3.52615 3.54719 3.55425 Alpha virt. eigenvalues -- 3.55915 3.58785 3.60688 3.60877 3.63586 Alpha virt. eigenvalues -- 3.65370 3.65895 3.69935 3.72925 3.73893 Alpha virt. eigenvalues -- 3.80023 3.81705 3.85925 3.90930 3.93817 Alpha virt. eigenvalues -- 4.18945 4.19998 4.21382 4.23353 4.23822 Alpha virt. eigenvalues -- 4.28170 4.31403 4.39755 4.41670 4.42203 Alpha virt. eigenvalues -- 4.46429 5.97241 6.40390 6.43805 6.49434 Alpha virt. eigenvalues -- 9.10150 9.10295 9.23277 9.27071 9.46465 Alpha virt. eigenvalues -- 11.54708 11.66560 11.74036 23.85244 23.89601 Alpha virt. eigenvalues -- 23.96691 23.99881 24.01527 24.04448 66.89344 Alpha virt. eigenvalues -- 141.47468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761396 0.238716 0.014798 -0.053602 0.041733 -0.024188 2 Si 0.238716 11.529598 0.299498 -0.063990 -0.042551 0.001768 3 C 0.014798 0.299498 5.715725 0.098086 -0.068447 0.012136 4 C -0.053602 -0.063990 0.098086 5.298589 0.125682 -0.032730 5 C 0.041733 -0.042551 -0.068447 0.125682 5.384132 0.399177 6 H -0.024188 0.001768 0.012136 -0.032730 0.399177 0.608642 7 H -0.081757 0.018578 -0.009677 -0.049734 0.463902 -0.040275 8 H -0.008220 0.014245 -0.069779 0.453063 -0.054380 -0.008771 9 H 0.018864 0.003759 -0.019031 0.396407 -0.043012 -0.000693 10 H -0.015418 -0.006136 0.401253 -0.055501 0.020174 -0.000148 11 H 0.000908 -0.034047 0.384394 -0.018107 0.013626 -0.000185 12 F 0.049345 0.290353 0.017080 -0.008078 -0.025425 -0.000069 13 C -0.030061 0.267751 -0.076931 0.070776 -0.017032 -0.001000 14 C 0.042927 -0.112589 -0.003752 0.004122 -0.016760 -0.000150 15 H -0.001447 -0.002847 -0.000621 -0.000459 -0.000468 0.000001 16 H 0.000504 0.007043 0.000730 0.000308 -0.000076 -0.000000 17 H -0.005025 0.000137 -0.001996 -0.000495 0.001964 0.000007 18 H -0.000507 -0.031375 -0.010908 0.001006 0.001540 0.000008 19 H -0.000892 0.001324 0.007428 -0.006300 -0.001772 0.000031 20 H 0.396470 -0.029285 -0.001309 0.014186 -0.015702 -0.001316 21 H 0.373975 -0.010535 -0.014194 0.013379 -0.035488 -0.012364 7 8 9 10 11 12 1 C -0.081757 -0.008220 0.018864 -0.015418 0.000908 0.049345 2 Si 0.018578 0.014245 0.003759 -0.006136 -0.034047 0.290353 3 C -0.009677 -0.069779 -0.019031 0.401253 0.384394 0.017080 4 C -0.049734 0.453063 0.396407 -0.055501 -0.018107 -0.008078 5 C 0.463902 -0.054380 -0.043012 0.020174 0.013626 -0.025425 6 H -0.040275 -0.008771 -0.000693 -0.000148 -0.000185 -0.000069 7 H 0.588099 0.007966 -0.007828 0.000797 -0.000247 -0.000649 8 H 0.007966 0.604519 -0.040234 0.007627 -0.010819 -0.000154 9 H -0.007828 -0.040234 0.605266 -0.011518 -0.000658 -0.000046 10 H 0.000797 0.007627 -0.011518 0.562698 -0.030506 -0.001584 11 H -0.000247 -0.010819 -0.000658 -0.030506 0.575233 0.000663 12 F -0.000649 -0.000154 -0.000046 -0.001584 0.000663 9.253277 13 C 0.000837 -0.001123 -0.001460 -0.001168 0.001443 -0.023410 14 C -0.000694 -0.000122 0.000350 -0.001718 0.002821 -0.020217 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000028 0.001411 -0.003723 19 H 0.000001 0.000169 0.000022 0.000037 0.000438 0.002366 20 H -0.008455 -0.000141 -0.000179 0.000023 0.000007 -0.002604 21 H 0.007510 0.001006 -0.000133 -0.000138 -0.000176 0.000627 13 14 15 16 17 18 1 C -0.030061 0.042927 -0.001447 0.000504 -0.005025 -0.000507 2 Si 0.267751 -0.112589 -0.002847 0.007043 0.000137 -0.031375 3 C -0.076931 -0.003752 -0.000621 0.000730 -0.001996 -0.010908 4 C 0.070776 0.004122 -0.000459 0.000308 -0.000495 0.001006 5 C -0.017032 -0.016760 -0.000468 -0.000076 0.001964 0.001540 6 H -0.001000 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001123 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001460 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001168 -0.001718 0.000006 0.000004 0.000001 0.000028 11 H 0.001443 0.002821 0.000005 -0.000015 0.000015 0.001411 12 F -0.023410 -0.020217 0.003297 -0.000234 -0.000508 -0.003723 13 C 5.537810 0.072780 -0.069341 -0.028703 -0.045829 0.413355 14 C 0.072780 5.339209 0.444989 0.396241 0.415675 -0.026756 15 H -0.069341 0.444989 0.547984 -0.031157 -0.031763 -0.005095 16 H -0.028703 0.396241 -0.031157 0.586910 -0.032754 -0.007439 17 H -0.045829 0.415675 -0.031763 -0.032754 0.577133 0.007490 18 H 0.413355 -0.026756 -0.005095 -0.007439 0.007490 0.572284 19 H 0.377924 -0.039588 0.007424 -0.007826 -0.005883 -0.035220 20 H -0.004191 0.001984 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009826 -0.002933 0.000087 -0.000100 0.000595 -0.000046 19 20 21 1 C -0.000892 0.396470 0.373975 2 Si 0.001324 -0.029285 -0.010535 3 C 0.007428 -0.001309 -0.014194 4 C -0.006300 0.014186 0.013379 5 C -0.001772 -0.015702 -0.035488 6 H 0.000031 -0.001316 -0.012364 7 H 0.000001 -0.008455 0.007510 8 H 0.000169 -0.000141 0.001006 9 H 0.000022 -0.000179 -0.000133 10 H 0.000037 0.000023 -0.000138 11 H 0.000438 0.000007 -0.000176 12 F 0.002366 -0.002604 0.000627 13 C 0.377924 -0.004191 0.009826 14 C -0.039588 0.001984 -0.002933 15 H 0.007424 0.000072 0.000087 16 H -0.007826 0.000009 -0.000100 17 H -0.005883 -0.000203 0.000595 18 H -0.035220 -0.000100 -0.000046 19 H 0.579629 0.000100 -0.000066 20 H 0.000100 0.561063 -0.031806 21 H -0.000066 -0.031806 0.577999 Mulliken charges: 1 1 C -0.718520 2 Si 1.660587 3 C -0.674485 4 C -0.186608 5 C -0.130816 6 H 0.100118 7 H 0.111615 8 H 0.105077 9 H 0.100124 10 H 0.131187 11 H 0.113795 12 F -0.530306 13 C -0.452253 14 C -0.495818 15 H 0.139326 16 H 0.116560 17 H 0.121423 18 H 0.123988 19 H 0.120654 20 H 0.121378 21 H 0.122975 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474167 2 Si 1.660587 3 C -0.429502 4 C 0.018592 5 C 0.080917 12 F -0.530306 13 C -0.207610 14 C -0.118510 APT charges: 1 1 C -0.294254 2 Si 1.581319 3 C -0.294778 4 C 0.117191 5 C 0.120715 6 H -0.059694 7 H -0.040112 8 H -0.044870 9 H -0.055535 10 H -0.017883 11 H -0.001769 12 F -0.695962 13 C -0.276845 14 C 0.091063 15 H -0.007628 16 H -0.046728 17 H -0.015144 18 H -0.026052 19 H -0.013850 20 H -0.008678 21 H -0.010507 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313439 2 Si 1.581319 3 C -0.314430 4 C 0.016787 5 C 0.020909 12 F -0.695962 13 C -0.316746 14 C 0.021564 Electronic spatial extent (au): = 1312.6537 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3846 Y= 0.4999 Z= -1.7652 Tot= 1.8745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2858 YY= -57.8918 ZZ= -60.6516 XY= 0.3506 XZ= -1.9491 YZ= 1.3227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3239 YY= 0.7179 ZZ= -2.0419 XY= 0.3506 XZ= -1.9491 YZ= 1.3227 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1485 YYY= -6.5679 ZZZ= 4.9969 XYY= 2.1010 XXY= -3.2967 XXZ= 4.4554 XZZ= -1.2304 YZZ= 2.0455 YYZ= 3.0922 XYZ= 2.4050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7778 YYYY= -362.9799 ZZZZ= -288.8625 XXXY= -7.3061 XXXZ= 3.8858 YYYX= -6.2429 YYYZ= -8.9194 ZZZX= 2.2299 ZZZY= -3.1660 XXYY= -256.1778 XXZZ= -242.1149 YYZZ= -107.1085 XXYZ= -5.0603 YYXZ= 1.6787 ZZXY= 1.3733 N-N= 4.849812896647D+02 E-N=-2.446321154711D+03 KE= 6.240522649846D+02 Exact polarizability: 108.102 0.761 88.379 -0.593 2.840 80.798 Approx polarizability: 132.867 -0.456 124.620 -0.142 0.514 121.903 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010891 0.000009274 0.000003050 2 14 -0.000045944 -0.000002949 -0.000097532 3 6 0.001266178 0.004680713 -0.002306384 4 6 -0.001496014 -0.000741198 0.000291336 5 6 -0.000240395 0.000068865 0.000229454 6 1 0.000130065 -0.000171466 0.000075733 7 1 0.000093890 0.000097720 -0.000299386 8 1 0.000005910 0.000054246 -0.000221258 9 1 0.001543698 0.000671750 -0.000067473 10 1 -0.001816479 -0.003219507 0.004392446 11 1 0.000546896 -0.001451398 -0.002031479 12 9 -0.000003760 -0.000009848 0.000028700 13 6 -0.000011991 0.000087212 0.000059723 14 6 -0.000028909 -0.000058001 -0.000012755 15 1 0.000013110 -0.000011029 0.000042653 16 1 0.000042833 -0.000003626 -0.000030232 17 1 -0.000024632 0.000074550 -0.000000059 18 1 0.000033461 -0.000091679 -0.000000358 19 1 -0.000017136 0.000015890 -0.000056579 20 1 -0.000002795 0.000001362 -0.000002105 21 1 0.000001122 -0.000000879 0.000002506 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680713 RMS 0.001086816 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 50 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8965831738 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000012 -0.000077 0.000034 Rot= 1.000000 0.000015 -0.000001 -0.000003 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034796333 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50082187D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.90D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.16D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.55D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.73D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64785 -10.17180 -10.17093 -10.16602 Alpha occ. eigenvalues -- -10.16085 -10.15387 -10.15281 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63665 -3.63592 -1.16475 -0.80774 -0.76043 Alpha occ. eigenvalues -- -0.71171 -0.65190 -0.62015 -0.56992 -0.51446 Alpha occ. eigenvalues -- -0.47214 -0.46745 -0.44923 -0.44089 -0.43023 Alpha occ. eigenvalues -- -0.41310 -0.40901 -0.39089 -0.37070 -0.36560 Alpha occ. eigenvalues -- -0.35561 -0.35474 -0.34008 -0.33054 -0.28831 Alpha occ. eigenvalues -- -0.28378 Alpha virt. eigenvalues -- -0.00751 0.00502 0.01395 0.01887 0.03323 Alpha virt. eigenvalues -- 0.03647 0.04066 0.05093 0.05546 0.05884 Alpha virt. eigenvalues -- 0.06264 0.07217 0.08210 0.08548 0.08831 Alpha virt. eigenvalues -- 0.09908 0.10334 0.10758 0.11361 0.11573 Alpha virt. eigenvalues -- 0.11923 0.12465 0.12818 0.13464 0.14438 Alpha virt. eigenvalues -- 0.14662 0.15224 0.15682 0.16228 0.16385 Alpha virt. eigenvalues -- 0.17193 0.18151 0.20088 0.20548 0.20809 Alpha virt. eigenvalues -- 0.21121 0.22858 0.22934 0.24343 0.24920 Alpha virt. eigenvalues -- 0.25704 0.26242 0.26752 0.28070 0.29502 Alpha virt. eigenvalues -- 0.30263 0.30515 0.30926 0.32895 0.33450 Alpha virt. eigenvalues -- 0.33964 0.35526 0.36190 0.36939 0.37648 Alpha virt. eigenvalues -- 0.39800 0.41170 0.42060 0.42234 0.43504 Alpha virt. eigenvalues -- 0.44436 0.46189 0.46709 0.47210 0.48898 Alpha virt. eigenvalues -- 0.51200 0.51354 0.52117 0.54729 0.55192 Alpha virt. eigenvalues -- 0.55728 0.57290 0.58148 0.60223 0.60964 Alpha virt. eigenvalues -- 0.62153 0.62995 0.63666 0.63893 0.65042 Alpha virt. eigenvalues -- 0.66334 0.67057 0.67295 0.70452 0.70810 Alpha virt. eigenvalues -- 0.71886 0.72170 0.73381 0.74200 0.75109 Alpha virt. eigenvalues -- 0.75406 0.76394 0.77445 0.80268 0.80933 Alpha virt. eigenvalues -- 0.83196 0.85846 0.86595 0.88229 0.89269 Alpha virt. eigenvalues -- 0.92239 0.94071 0.95513 0.97466 0.98420 Alpha virt. eigenvalues -- 1.03990 1.05352 1.06657 1.08560 1.09047 Alpha virt. eigenvalues -- 1.13093 1.14719 1.15532 1.18235 1.18952 Alpha virt. eigenvalues -- 1.23325 1.23891 1.25424 1.27063 1.28442 Alpha virt. eigenvalues -- 1.29374 1.31064 1.32934 1.35477 1.36896 Alpha virt. eigenvalues -- 1.38143 1.38571 1.39959 1.43552 1.44090 Alpha virt. eigenvalues -- 1.46139 1.47681 1.48672 1.51028 1.52508 Alpha virt. eigenvalues -- 1.57105 1.65088 1.68283 1.69323 1.72911 Alpha virt. eigenvalues -- 1.73762 1.77979 1.79983 1.80471 1.82335 Alpha virt. eigenvalues -- 1.84238 1.86510 1.87250 1.88372 1.89822 Alpha virt. eigenvalues -- 1.91671 1.93534 1.97999 1.99839 2.02024 Alpha virt. eigenvalues -- 2.02893 2.07596 2.09195 2.11978 2.14044 Alpha virt. eigenvalues -- 2.16119 2.18059 2.19527 2.21304 2.22793 Alpha virt. eigenvalues -- 2.23529 2.25735 2.27051 2.28545 2.30721 Alpha virt. eigenvalues -- 2.32524 2.33610 2.34610 2.37554 2.38450 Alpha virt. eigenvalues -- 2.39449 2.42694 2.43624 2.46483 2.47236 Alpha virt. eigenvalues -- 2.51736 2.56364 2.57082 2.60782 2.64458 Alpha virt. eigenvalues -- 2.70414 2.73811 2.75496 2.76763 2.78120 Alpha virt. eigenvalues -- 2.80011 2.80928 2.81545 2.83423 2.84839 Alpha virt. eigenvalues -- 2.87086 2.90097 2.91179 2.98218 3.03594 Alpha virt. eigenvalues -- 3.12018 3.20665 3.21835 3.23701 3.26730 Alpha virt. eigenvalues -- 3.27646 3.28682 3.29465 3.32901 3.35864 Alpha virt. eigenvalues -- 3.40586 3.41860 3.44024 3.44747 3.47431 Alpha virt. eigenvalues -- 3.49599 3.51032 3.52587 3.54721 3.55523 Alpha virt. eigenvalues -- 3.55926 3.58767 3.60670 3.60829 3.63620 Alpha virt. eigenvalues -- 3.65328 3.65831 3.69903 3.72961 3.74026 Alpha virt. eigenvalues -- 3.80141 3.81758 3.85811 3.90923 3.93678 Alpha virt. eigenvalues -- 4.18645 4.19393 4.20967 4.23130 4.23772 Alpha virt. eigenvalues -- 4.27483 4.30950 4.39583 4.41592 4.42239 Alpha virt. eigenvalues -- 4.46300 5.97214 6.40391 6.43808 6.49436 Alpha virt. eigenvalues -- 9.10153 9.10298 9.23263 9.27066 9.46467 Alpha virt. eigenvalues -- 11.54717 11.66560 11.74044 23.85099 23.89459 Alpha virt. eigenvalues -- 23.96268 23.99138 24.01441 24.04258 66.89344 Alpha virt. eigenvalues -- 141.47454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760843 0.238745 0.013564 -0.053827 0.042752 -0.024204 2 Si 0.238745 11.528963 0.295957 -0.062554 -0.043089 0.001708 3 C 0.013564 0.295957 5.743244 0.087550 -0.065515 0.012181 4 C -0.053827 -0.062554 0.087550 5.303601 0.124986 -0.032500 5 C 0.042752 -0.043089 -0.065515 0.124986 5.382205 0.399120 6 H -0.024204 0.001708 0.012181 -0.032500 0.399120 0.608638 7 H -0.081747 0.018666 -0.009951 -0.049340 0.463834 -0.040343 8 H -0.008253 0.014378 -0.070268 0.453729 -0.054712 -0.008767 9 H 0.018685 0.003573 -0.018724 0.396416 -0.042229 -0.000705 10 H -0.015074 -0.007011 0.400316 -0.057040 0.020249 -0.000146 11 H 0.000999 -0.034381 0.383011 -0.018390 0.013576 -0.000186 12 F 0.049142 0.290581 0.017534 -0.008300 -0.025316 -0.000070 13 C -0.030042 0.268220 -0.077879 0.071274 -0.017225 -0.000995 14 C 0.043130 -0.112897 -0.003703 0.004124 -0.016788 -0.000153 15 H -0.001444 -0.002856 -0.000621 -0.000457 -0.000467 0.000001 16 H 0.000495 0.007086 0.000727 0.000305 -0.000076 -0.000000 17 H -0.005018 0.000089 -0.002007 -0.000483 0.001961 0.000007 18 H -0.000488 -0.031484 -0.010933 0.001061 0.001516 0.000008 19 H -0.000904 0.001356 0.007565 -0.006365 -0.001765 0.000031 20 H 0.396448 -0.029308 -0.001258 0.014116 -0.015624 -0.001321 21 H 0.374024 -0.010461 -0.014395 0.013377 -0.035408 -0.012372 7 8 9 10 11 12 1 C -0.081747 -0.008253 0.018685 -0.015074 0.000999 0.049142 2 Si 0.018666 0.014378 0.003573 -0.007011 -0.034381 0.290581 3 C -0.009951 -0.070268 -0.018724 0.400316 0.383011 0.017534 4 C -0.049340 0.453729 0.396416 -0.057040 -0.018390 -0.008300 5 C 0.463834 -0.054712 -0.042229 0.020249 0.013576 -0.025316 6 H -0.040343 -0.008767 -0.000705 -0.000146 -0.000186 -0.000070 7 H 0.587927 0.007967 -0.007839 0.000831 -0.000244 -0.000653 8 H 0.007967 0.604720 -0.040428 0.007599 -0.010792 -0.000155 9 H -0.007839 -0.040428 0.604632 -0.011561 -0.000681 -0.000044 10 H 0.000831 0.007599 -0.011561 0.563450 -0.029673 -0.001510 11 H -0.000244 -0.010792 -0.000681 -0.029673 0.575018 0.000675 12 F -0.000653 -0.000155 -0.000044 -0.001510 0.000675 9.253125 13 C 0.000842 -0.001134 -0.001446 -0.001351 0.001493 -0.023594 14 C -0.000690 -0.000121 0.000346 -0.001709 0.002825 -0.020156 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000030 0.001406 -0.003722 19 H 0.000000 0.000172 0.000021 0.000038 0.000428 0.002366 20 H -0.008446 -0.000138 -0.000177 0.000018 0.000007 -0.002597 21 H 0.007514 0.001018 -0.000135 -0.000134 -0.000177 0.000634 13 14 15 16 17 18 1 C -0.030042 0.043130 -0.001444 0.000495 -0.005018 -0.000488 2 Si 0.268220 -0.112897 -0.002856 0.007086 0.000089 -0.031484 3 C -0.077879 -0.003703 -0.000621 0.000727 -0.002007 -0.010933 4 C 0.071274 0.004124 -0.000457 0.000305 -0.000483 0.001061 5 C -0.017225 -0.016788 -0.000467 -0.000076 0.001961 0.001516 6 H -0.000995 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000842 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001134 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001446 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001351 -0.001709 0.000006 0.000004 0.000001 0.000030 11 H 0.001493 0.002825 0.000005 -0.000015 0.000015 0.001406 12 F -0.023594 -0.020156 0.003297 -0.000234 -0.000508 -0.003722 13 C 5.538007 0.072799 -0.069312 -0.028842 -0.045750 0.413459 14 C 0.072799 5.339632 0.444933 0.396317 0.415602 -0.026780 15 H -0.069312 0.444933 0.547960 -0.031153 -0.031759 -0.005095 16 H -0.028842 0.396317 -0.031153 0.586893 -0.032748 -0.007438 17 H -0.045750 0.415602 -0.031759 -0.032748 0.577148 0.007487 18 H 0.413459 -0.026780 -0.005095 -0.007438 0.007487 0.572212 19 H 0.377872 -0.039677 0.007423 -0.007823 -0.005884 -0.035207 20 H -0.004156 0.001958 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009818 -0.002896 0.000086 -0.000100 0.000592 -0.000046 19 20 21 1 C -0.000904 0.396448 0.374024 2 Si 0.001356 -0.029308 -0.010461 3 C 0.007565 -0.001258 -0.014395 4 C -0.006365 0.014116 0.013377 5 C -0.001765 -0.015624 -0.035408 6 H 0.000031 -0.001321 -0.012372 7 H 0.000000 -0.008446 0.007514 8 H 0.000172 -0.000138 0.001018 9 H 0.000021 -0.000177 -0.000135 10 H 0.000038 0.000018 -0.000134 11 H 0.000428 0.000007 -0.000177 12 F 0.002366 -0.002597 0.000634 13 C 0.377872 -0.004156 0.009818 14 C -0.039677 0.001958 -0.002896 15 H 0.007423 0.000073 0.000086 16 H -0.007823 0.000009 -0.000100 17 H -0.005884 -0.000203 0.000592 18 H -0.035207 -0.000100 -0.000046 19 H 0.579623 0.000100 -0.000067 20 H 0.000100 0.561049 -0.031824 21 H -0.000067 -0.031824 0.577964 Mulliken charges: 1 1 C -0.717826 2 Si 1.664720 3 C -0.686396 4 C -0.181282 5 C -0.131985 6 H 0.100069 7 H 0.111662 8 H 0.105117 9 H 0.100298 10 H 0.132668 11 H 0.115080 12 F -0.530494 13 C -0.452057 14 C -0.496095 15 H 0.139372 16 H 0.116595 17 H 0.121443 18 H 0.124055 19 H 0.120693 20 H 0.121375 21 H 0.122988 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473463 2 Si 1.664720 3 C -0.438648 4 C 0.024133 5 C 0.079746 12 F -0.530494 13 C -0.207309 14 C -0.118685 APT charges: 1 1 C -0.294092 2 Si 1.580996 3 C -0.287577 4 C 0.113327 5 C 0.120208 6 H -0.059529 7 H -0.039737 8 H -0.044833 9 H -0.053429 10 H -0.021685 11 H -0.004060 12 F -0.695333 13 C -0.276782 14 C 0.091212 15 H -0.007646 16 H -0.046776 17 H -0.015196 18 H -0.026082 19 H -0.013823 20 H -0.008646 21 H -0.010516 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313254 2 Si 1.580996 3 C -0.313322 4 C 0.015065 5 C 0.020942 12 F -0.695333 13 C -0.316687 14 C 0.021594 Electronic spatial extent (au): = 1312.8527 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3908 Y= 0.5089 Z= -1.7687 Tot= 1.8815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2622 YY= -57.9337 ZZ= -60.6611 XY= 0.3389 XZ= -1.9423 YZ= 1.3264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3568 YY= 0.6853 ZZ= -2.0421 XY= 0.3389 XZ= -1.9423 YZ= 1.3264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0300 YYY= -6.3662 ZZZ= 4.9885 XYY= 2.1402 XXY= -3.2436 XXZ= 4.4288 XZZ= -1.2388 YZZ= 2.0700 YYZ= 3.0984 XYZ= 2.4055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.0762 YYYY= -363.8010 ZZZZ= -289.0920 XXXY= -7.4909 XXXZ= 4.0464 YYYX= -6.5078 YYYZ= -8.9135 ZZZX= 2.3095 ZZZY= -3.1220 XXYY= -256.3046 XXZZ= -242.0792 YYZZ= -107.2029 XXYZ= -5.0537 YYXZ= 1.6626 ZZXY= 1.3428 N-N= 4.848965831738D+02 E-N=-2.446133198009D+03 KE= 6.240270198245D+02 Exact polarizability: 108.050 0.798 88.642 -0.674 2.771 81.003 Approx polarizability: 132.829 -0.434 124.936 -0.277 0.406 122.305 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011547 -0.000010729 -0.000003022 2 14 0.000047241 0.000001868 0.000099153 3 6 -0.001187615 -0.004481378 0.002120403 4 6 0.001523794 0.000749641 -0.000289189 5 6 0.000239628 -0.000069584 -0.000229692 6 1 -0.000130673 0.000170354 -0.000075327 7 1 -0.000094288 -0.000099710 0.000299522 8 1 -0.000005283 -0.000054240 0.000219449 9 1 -0.001569550 -0.000684062 0.000067250 10 1 0.001726012 0.003054030 -0.004167778 11 1 -0.000534470 0.001420300 0.001985580 12 9 0.000003676 0.000009230 -0.000029490 13 6 0.000011100 -0.000086720 -0.000059460 14 6 0.000028767 0.000059651 0.000014153 15 1 -0.000013425 0.000011683 -0.000041926 16 1 -0.000042473 0.000005556 0.000030756 17 1 0.000024157 -0.000073706 0.000001371 18 1 -0.000032854 0.000093109 -0.000000125 19 1 0.000017649 -0.000014367 0.000056336 20 1 0.000001957 -0.000002054 0.000003676 21 1 -0.000001801 0.000001125 -0.000001640 ------------------------------------------------------------------- Cartesian Forces: Max 0.004481378 RMS 0.001040411 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 50 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9397746346 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000028 -0.000081 0.000052 Rot= 1.000000 0.000019 0.000009 0.000007 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034795257 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51548962D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.50D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.21D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.68D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64785 -10.17196 -10.17101 -10.16585 Alpha occ. eigenvalues -- -10.16094 -10.15276 -10.15259 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16475 -0.80775 -0.76044 Alpha occ. eigenvalues -- -0.71205 -0.65214 -0.62025 -0.57009 -0.51462 Alpha occ. eigenvalues -- -0.47208 -0.46754 -0.44910 -0.44089 -0.43054 Alpha occ. eigenvalues -- -0.41328 -0.40912 -0.39092 -0.37091 -0.36562 Alpha occ. eigenvalues -- -0.35568 -0.35474 -0.34014 -0.33071 -0.28826 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00747 0.00510 0.01396 0.01892 0.03325 Alpha virt. eigenvalues -- 0.03647 0.04073 0.05094 0.05547 0.05893 Alpha virt. eigenvalues -- 0.06265 0.07220 0.08216 0.08561 0.08830 Alpha virt. eigenvalues -- 0.09916 0.10346 0.10764 0.11363 0.11572 Alpha virt. eigenvalues -- 0.11921 0.12461 0.12830 0.13477 0.14429 Alpha virt. eigenvalues -- 0.14668 0.15243 0.15678 0.16238 0.16381 Alpha virt. eigenvalues -- 0.17209 0.18188 0.20081 0.20552 0.20805 Alpha virt. eigenvalues -- 0.21172 0.22852 0.22933 0.24343 0.24934 Alpha virt. eigenvalues -- 0.25711 0.26266 0.26748 0.28084 0.29520 Alpha virt. eigenvalues -- 0.30321 0.30513 0.30927 0.32899 0.33451 Alpha virt. eigenvalues -- 0.33968 0.35541 0.36206 0.36946 0.37670 Alpha virt. eigenvalues -- 0.39794 0.41163 0.42059 0.42223 0.43503 Alpha virt. eigenvalues -- 0.44425 0.46188 0.46703 0.47219 0.48897 Alpha virt. eigenvalues -- 0.51201 0.51358 0.52134 0.54730 0.55174 Alpha virt. eigenvalues -- 0.55718 0.57297 0.58170 0.60240 0.60967 Alpha virt. eigenvalues -- 0.62164 0.63004 0.63683 0.63859 0.65075 Alpha virt. eigenvalues -- 0.66337 0.67033 0.67347 0.70542 0.70851 Alpha virt. eigenvalues -- 0.71905 0.72314 0.73415 0.74251 0.75137 Alpha virt. eigenvalues -- 0.75453 0.76419 0.77448 0.80258 0.80923 Alpha virt. eigenvalues -- 0.83217 0.85840 0.86596 0.88216 0.89279 Alpha virt. eigenvalues -- 0.92243 0.94066 0.95535 0.97472 0.98426 Alpha virt. eigenvalues -- 1.04008 1.05352 1.06671 1.08569 1.09026 Alpha virt. eigenvalues -- 1.13126 1.14705 1.15543 1.18222 1.18951 Alpha virt. eigenvalues -- 1.23330 1.23898 1.25447 1.27045 1.28442 Alpha virt. eigenvalues -- 1.29367 1.31075 1.32950 1.35483 1.36883 Alpha virt. eigenvalues -- 1.38139 1.38582 1.39958 1.43561 1.44080 Alpha virt. eigenvalues -- 1.46145 1.47691 1.48676 1.51044 1.52519 Alpha virt. eigenvalues -- 1.57126 1.65081 1.68301 1.69478 1.73001 Alpha virt. eigenvalues -- 1.73770 1.77938 1.80018 1.80553 1.82417 Alpha virt. eigenvalues -- 1.84308 1.86714 1.87280 1.88381 1.89869 Alpha virt. eigenvalues -- 1.91696 1.93555 1.97906 1.99992 2.02046 Alpha virt. eigenvalues -- 2.02920 2.07540 2.09212 2.12003 2.14110 Alpha virt. eigenvalues -- 2.16138 2.18009 2.19756 2.21572 2.22926 Alpha virt. eigenvalues -- 2.23720 2.25750 2.27067 2.28513 2.30708 Alpha virt. eigenvalues -- 2.32604 2.33669 2.35012 2.37621 2.38636 Alpha virt. eigenvalues -- 2.39606 2.42694 2.43815 2.46355 2.47430 Alpha virt. eigenvalues -- 2.51784 2.56427 2.57221 2.60950 2.64486 Alpha virt. eigenvalues -- 2.70392 2.73781 2.75549 2.76776 2.78124 Alpha virt. eigenvalues -- 2.80022 2.80954 2.81523 2.83494 2.84805 Alpha virt. eigenvalues -- 2.87132 2.90122 2.91210 2.98230 3.03596 Alpha virt. eigenvalues -- 3.12023 3.20694 3.21814 3.23700 3.26706 Alpha virt. eigenvalues -- 3.27613 3.28637 3.29492 3.32891 3.35981 Alpha virt. eigenvalues -- 3.40573 3.41915 3.43985 3.44749 3.47408 Alpha virt. eigenvalues -- 3.49562 3.51074 3.52640 3.54727 3.55464 Alpha virt. eigenvalues -- 3.55920 3.58779 3.60675 3.60847 3.63597 Alpha virt. eigenvalues -- 3.65321 3.65850 3.69934 3.72943 3.73947 Alpha virt. eigenvalues -- 3.80096 3.81744 3.85889 3.90941 3.93720 Alpha virt. eigenvalues -- 4.18890 4.19631 4.21131 4.23174 4.24065 Alpha virt. eigenvalues -- 4.27829 4.31108 4.39634 4.41685 4.42216 Alpha virt. eigenvalues -- 4.46364 5.97224 6.40392 6.43810 6.49439 Alpha virt. eigenvalues -- 9.10154 9.10298 9.23273 9.27078 9.46468 Alpha virt. eigenvalues -- 11.54710 11.66558 11.74046 23.85190 23.89462 Alpha virt. eigenvalues -- 23.96547 23.99494 24.01521 24.04340 66.89347 Alpha virt. eigenvalues -- 141.47458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760290 0.238973 0.014391 -0.053989 0.042878 -0.024244 2 Si 0.238973 11.528964 0.297801 -0.063287 -0.043064 0.001758 3 C 0.014391 0.297801 5.729878 0.092533 -0.067184 0.012145 4 C -0.053989 -0.063287 0.092533 5.301112 0.125940 -0.032612 5 C 0.042878 -0.043064 -0.067184 0.125940 5.382187 0.399160 6 H -0.024244 0.001758 0.012145 -0.032612 0.399160 0.608668 7 H -0.081723 0.018629 -0.009784 -0.049558 0.463835 -0.040300 8 H -0.008221 0.014331 -0.070026 0.453372 -0.054570 -0.008770 9 H 0.018776 0.003662 -0.018886 0.396450 -0.042629 -0.000700 10 H -0.015269 -0.006554 0.400881 -0.056365 0.020252 -0.000147 11 H 0.000971 -0.034237 0.383667 -0.018206 0.013571 -0.000185 12 F 0.049248 0.290546 0.017385 -0.008268 -0.025308 -0.000070 13 C -0.030276 0.267701 -0.077705 0.071168 -0.016879 -0.001001 14 C 0.042901 -0.112654 -0.003689 0.004080 -0.016662 -0.000152 15 H -0.001429 -0.002790 -0.000604 -0.000461 -0.000462 0.000001 16 H 0.000486 0.007093 0.000735 0.000304 -0.000076 -0.000000 17 H -0.004965 -0.000050 -0.002043 -0.000469 0.001949 0.000007 18 H -0.000469 -0.031840 -0.011049 0.001122 0.001494 0.000008 19 H -0.000852 0.001358 0.007550 -0.006395 -0.001719 0.000031 20 H 0.396516 -0.029317 -0.001293 0.014163 -0.015660 -0.001319 21 H 0.374005 -0.010411 -0.014241 0.013291 -0.035427 -0.012368 7 8 9 10 11 12 1 C -0.081723 -0.008221 0.018776 -0.015269 0.000971 0.049248 2 Si 0.018629 0.014331 0.003662 -0.006554 -0.034237 0.290546 3 C -0.009784 -0.070026 -0.018886 0.400881 0.383667 0.017385 4 C -0.049558 0.453372 0.396450 -0.056365 -0.018206 -0.008268 5 C 0.463835 -0.054570 -0.042629 0.020252 0.013571 -0.025308 6 H -0.040300 -0.008770 -0.000700 -0.000147 -0.000185 -0.000070 7 H 0.587985 0.007968 -0.007832 0.000813 -0.000246 -0.000653 8 H 0.007968 0.604667 -0.040334 0.007614 -0.010806 -0.000154 9 H -0.007832 -0.040334 0.604930 -0.011537 -0.000669 -0.000045 10 H 0.000813 0.007614 -0.011537 0.563006 -0.030080 -0.001550 11 H -0.000246 -0.010806 -0.000669 -0.030080 0.575106 0.000668 12 F -0.000653 -0.000154 -0.000045 -0.001550 0.000668 9.253105 13 C 0.000834 -0.001130 -0.001453 -0.001274 0.001487 -0.023652 14 C -0.000692 -0.000122 0.000348 -0.001717 0.002826 -0.020114 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003277 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003678 19 H 0.000001 0.000172 0.000022 0.000037 0.000440 0.002363 20 H -0.008447 -0.000140 -0.000178 0.000020 0.000007 -0.002606 21 H 0.007514 0.001014 -0.000134 -0.000136 -0.000177 0.000630 13 14 15 16 17 18 1 C -0.030276 0.042901 -0.001429 0.000486 -0.004965 -0.000469 2 Si 0.267701 -0.112654 -0.002790 0.007093 -0.000050 -0.031840 3 C -0.077705 -0.003689 -0.000604 0.000735 -0.002043 -0.011049 4 C 0.071168 0.004080 -0.000461 0.000304 -0.000469 0.001122 5 C -0.016879 -0.016662 -0.000462 -0.000076 0.001949 0.001494 6 H -0.001001 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000834 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001130 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001274 -0.001717 0.000006 0.000004 0.000001 0.000029 11 H 0.001487 0.002826 0.000005 -0.000015 0.000015 0.001409 12 F -0.023652 -0.020114 0.003277 -0.000234 -0.000507 -0.003678 13 C 5.539556 0.073344 -0.069201 -0.028626 -0.046008 0.412973 14 C 0.073344 5.337781 0.445037 0.396252 0.415835 -0.026842 15 H -0.069201 0.445037 0.547718 -0.031195 -0.031760 -0.005098 16 H -0.028626 0.396252 -0.031195 0.586816 -0.032749 -0.007457 17 H -0.046008 0.415835 -0.031760 -0.032749 0.577447 0.007476 18 H 0.412973 -0.026842 -0.005098 -0.007457 0.007476 0.573116 19 H 0.377874 -0.039312 0.007439 -0.007819 -0.005877 -0.035163 20 H -0.004153 0.001967 0.000071 0.000009 -0.000203 -0.000100 21 H 0.009749 -0.002903 0.000087 -0.000100 0.000594 -0.000045 19 20 21 1 C -0.000852 0.396516 0.374005 2 Si 0.001358 -0.029317 -0.010411 3 C 0.007550 -0.001293 -0.014241 4 C -0.006395 0.014163 0.013291 5 C -0.001719 -0.015660 -0.035427 6 H 0.000031 -0.001319 -0.012368 7 H 0.000001 -0.008447 0.007514 8 H 0.000172 -0.000140 0.001014 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000440 0.000007 -0.000177 12 F 0.002363 -0.002606 0.000630 13 C 0.377874 -0.004153 0.009749 14 C -0.039312 0.001967 -0.002903 15 H 0.007439 0.000071 0.000087 16 H -0.007819 0.000009 -0.000100 17 H -0.005877 -0.000203 0.000594 18 H -0.035163 -0.000100 -0.000045 19 H 0.578955 0.000098 -0.000058 20 H 0.000098 0.561016 -0.031828 21 H -0.000058 -0.031828 0.578034 Mulliken charges: 1 1 C -0.717995 2 Si 1.663390 3 C -0.680463 4 C -0.183926 5 C -0.131624 6 H 0.100090 7 H 0.111645 8 H 0.105066 9 H 0.100210 10 H 0.131967 11 H 0.114448 12 F -0.530385 13 C -0.453324 14 C -0.495512 15 H 0.139353 16 H 0.116574 17 H 0.121290 18 H 0.124056 19 H 0.120856 20 H 0.121376 21 H 0.122911 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473709 2 Si 1.663390 3 C -0.434048 4 C 0.021349 5 C 0.080111 12 F -0.530385 13 C -0.208412 14 C -0.118296 APT charges: 1 1 C -0.294429 2 Si 1.580947 3 C -0.291164 4 C 0.115250 5 C 0.120494 6 H -0.059713 7 H -0.039904 8 H -0.044885 9 H -0.054450 10 H -0.019744 11 H -0.002907 12 F -0.695320 13 C -0.276128 14 C 0.090547 15 H -0.007190 16 H -0.046454 17 H -0.015496 18 H -0.027820 19 H -0.012570 20 H -0.008660 21 H -0.010404 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313493 2 Si 1.580947 3 C -0.313815 4 C 0.015915 5 C 0.020877 12 F -0.695320 13 C -0.316518 14 C 0.021407 Electronic spatial extent (au): = 1312.7521 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3885 Y= 0.5079 Z= -1.7690 Tot= 1.8810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2712 YY= -57.9193 ZZ= -60.6500 XY= 0.3533 XZ= -1.9471 YZ= 1.3219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3423 YY= 0.6942 ZZ= -2.0365 XY= 0.3533 XZ= -1.9471 YZ= 1.3219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1168 YYY= -6.4415 ZZZ= 4.9700 XYY= 2.1037 XXY= -3.2522 XXZ= 4.4444 XZZ= -1.2317 YZZ= 2.0703 YYZ= 3.0970 XYZ= 2.4007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2237 YYYY= -363.5662 ZZZZ= -288.7771 XXXY= -7.2843 XXXZ= 3.9896 YYYX= -6.3079 YYYZ= -8.9501 ZZZX= 2.2552 ZZZY= -3.1785 XXYY= -256.3015 XXZZ= -242.0624 YYZZ= -107.1600 XXYZ= -5.0711 YYXZ= 1.6815 ZZXY= 1.3935 N-N= 4.849397746346D+02 E-N=-2.446229450375D+03 KE= 6.240403184811D+02 Exact polarizability: 108.079 0.719 88.635 -0.657 2.838 80.787 Approx polarizability: 132.848 -0.523 124.982 -0.256 0.516 121.905 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075205 -0.000159245 0.000054766 2 14 0.000055057 -0.000115767 0.000086760 3 6 0.000011175 0.000054423 -0.000037445 4 6 0.000063145 0.000021968 0.000008147 5 6 -0.000063647 0.000136320 -0.000121550 6 1 0.000088786 -0.000114887 0.000042924 7 1 -0.000024821 -0.000022115 0.000076882 8 1 0.000001312 0.000004751 -0.000010826 9 1 -0.000067308 -0.000027536 0.000002167 10 1 -0.000013072 -0.000031691 0.000040829 11 1 0.000006783 -0.000010469 -0.000011761 12 9 -0.000005696 0.000016696 -0.000023799 13 6 0.002449372 -0.005107728 0.003472047 14 6 -0.001034616 0.001094623 -0.000697922 15 1 0.000309720 -0.000262397 0.001116844 16 1 0.000470194 -0.000018663 -0.000399473 17 1 0.000262911 -0.000829026 -0.000005937 18 1 -0.001569312 0.004386322 0.000152688 19 1 -0.000928875 0.000815086 -0.003691126 20 1 0.000026709 0.000063204 0.000098116 21 1 0.000037387 0.000106130 -0.000152330 ------------------------------------------------------------------- Cartesian Forces: Max 0.005107728 RMS 0.001171894 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 51 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9380765997 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000028 0.000081 -0.000052 Rot= 1.000000 -0.000019 -0.000009 -0.000007 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034794763 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51786742D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.45D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.15D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.59D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.72D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.91D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64789 -10.17198 -10.17098 -10.16612 Alpha occ. eigenvalues -- -10.16068 -10.15284 -10.15262 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63590 -1.16480 -0.80773 -0.76045 Alpha occ. eigenvalues -- -0.71201 -0.65206 -0.62031 -0.57004 -0.51459 Alpha occ. eigenvalues -- -0.47205 -0.46749 -0.44939 -0.44089 -0.43051 Alpha occ. eigenvalues -- -0.41332 -0.40896 -0.39081 -0.37112 -0.36571 Alpha occ. eigenvalues -- -0.35554 -0.35470 -0.34002 -0.33067 -0.28829 Alpha occ. eigenvalues -- -0.28374 Alpha virt. eigenvalues -- -0.00751 0.00507 0.01397 0.01888 0.03326 Alpha virt. eigenvalues -- 0.03667 0.04071 0.05092 0.05548 0.05896 Alpha virt. eigenvalues -- 0.06266 0.07216 0.08213 0.08566 0.08836 Alpha virt. eigenvalues -- 0.09908 0.10347 0.10759 0.11361 0.11566 Alpha virt. eigenvalues -- 0.11925 0.12476 0.12815 0.13468 0.14444 Alpha virt. eigenvalues -- 0.14677 0.15235 0.15693 0.16221 0.16411 Alpha virt. eigenvalues -- 0.17187 0.18149 0.20079 0.20542 0.20806 Alpha virt. eigenvalues -- 0.21150 0.22858 0.22949 0.24358 0.24928 Alpha virt. eigenvalues -- 0.25706 0.26258 0.26771 0.28078 0.29528 Alpha virt. eigenvalues -- 0.30322 0.30515 0.30930 0.32899 0.33456 Alpha virt. eigenvalues -- 0.33970 0.35512 0.36176 0.36938 0.37646 Alpha virt. eigenvalues -- 0.39799 0.41191 0.42063 0.42247 0.43499 Alpha virt. eigenvalues -- 0.44426 0.46188 0.46717 0.47212 0.48908 Alpha virt. eigenvalues -- 0.51201 0.51334 0.52129 0.54711 0.55204 Alpha virt. eigenvalues -- 0.55733 0.57294 0.58131 0.60239 0.61013 Alpha virt. eigenvalues -- 0.62141 0.62985 0.63682 0.63861 0.65071 Alpha virt. eigenvalues -- 0.66347 0.67106 0.67308 0.70559 0.70845 Alpha virt. eigenvalues -- 0.71897 0.72282 0.73416 0.74232 0.75096 Alpha virt. eigenvalues -- 0.75448 0.76400 0.77442 0.80270 0.80942 Alpha virt. eigenvalues -- 0.83225 0.85847 0.86577 0.88242 0.89267 Alpha virt. eigenvalues -- 0.92240 0.94079 0.95534 0.97458 0.98422 Alpha virt. eigenvalues -- 1.04011 1.05327 1.06663 1.08559 1.09056 Alpha virt. eigenvalues -- 1.13122 1.14732 1.15511 1.18234 1.18948 Alpha virt. eigenvalues -- 1.23306 1.23885 1.25447 1.27077 1.28441 Alpha virt. eigenvalues -- 1.29370 1.31078 1.32944 1.35469 1.36869 Alpha virt. eigenvalues -- 1.38139 1.38568 1.39956 1.43552 1.44085 Alpha virt. eigenvalues -- 1.46121 1.47678 1.48679 1.51026 1.52498 Alpha virt. eigenvalues -- 1.57123 1.65137 1.68283 1.69487 1.72925 Alpha virt. eigenvalues -- 1.73792 1.77967 1.80028 1.80527 1.82439 Alpha virt. eigenvalues -- 1.84274 1.86670 1.87271 1.88362 1.89882 Alpha virt. eigenvalues -- 1.91663 1.93566 1.98132 1.99785 2.02086 Alpha virt. eigenvalues -- 2.02906 2.07665 2.09203 2.11980 2.14058 Alpha virt. eigenvalues -- 2.16130 2.18212 2.19611 2.21526 2.22776 Alpha virt. eigenvalues -- 2.23669 2.25744 2.27210 2.28615 2.30685 Alpha virt. eigenvalues -- 2.32603 2.33626 2.35008 2.37544 2.38635 Alpha virt. eigenvalues -- 2.39604 2.42698 2.43590 2.46672 2.47195 Alpha virt. eigenvalues -- 2.51844 2.56400 2.57173 2.60851 2.64449 Alpha virt. eigenvalues -- 2.70434 2.73808 2.75537 2.76773 2.78089 Alpha virt. eigenvalues -- 2.79992 2.80937 2.81557 2.83466 2.84853 Alpha virt. eigenvalues -- 2.87095 2.90118 2.91206 2.98221 3.03605 Alpha virt. eigenvalues -- 3.12032 3.20595 3.21797 3.23712 3.26840 Alpha virt. eigenvalues -- 3.27678 3.28707 3.29431 3.32941 3.35964 Alpha virt. eigenvalues -- 3.40611 3.41853 3.44052 3.44712 3.47411 Alpha virt. eigenvalues -- 3.49571 3.51082 3.52566 3.54712 3.55494 Alpha virt. eigenvalues -- 3.55910 3.58772 3.60683 3.60859 3.63609 Alpha virt. eigenvalues -- 3.65375 3.65876 3.69904 3.72948 3.73963 Alpha virt. eigenvalues -- 3.80076 3.81720 3.85834 3.90912 3.93769 Alpha virt. eigenvalues -- 4.18907 4.19787 4.21158 4.23123 4.23728 Alpha virt. eigenvalues -- 4.27782 4.31081 4.39728 4.41620 4.42205 Alpha virt. eigenvalues -- 4.46356 5.97231 6.40389 6.43803 6.49431 Alpha virt. eigenvalues -- 9.10149 9.10295 9.23267 9.27059 9.46464 Alpha virt. eigenvalues -- 11.54715 11.66562 11.74034 23.85175 23.89623 Alpha virt. eigenvalues -- 23.96504 23.99466 24.01434 24.04312 66.89342 Alpha virt. eigenvalues -- 141.47463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761972 0.238488 0.013941 -0.053432 0.041606 -0.024149 2 Si 0.238488 11.529556 0.297629 -0.063249 -0.042573 0.001718 3 C 0.013941 0.297629 5.729319 0.093073 -0.066784 0.012171 4 C -0.053432 -0.063249 0.093073 5.301093 0.124731 -0.032618 5 C 0.041606 -0.042573 -0.066784 0.124731 5.384152 0.399139 6 H -0.024149 0.001718 0.012171 -0.032618 0.399139 0.608611 7 H -0.081782 0.018616 -0.009850 -0.049514 0.463902 -0.040317 8 H -0.008252 0.014290 -0.070024 0.453423 -0.054523 -0.008768 9 H 0.018774 0.003672 -0.018875 0.396376 -0.042613 -0.000698 10 H -0.015219 -0.006625 0.400738 -0.056203 0.020167 -0.000147 11 H 0.000939 -0.034189 0.383726 -0.018294 0.013630 -0.000186 12 F 0.049239 0.290394 0.017223 -0.008110 -0.025434 -0.000069 13 C -0.029835 0.268327 -0.077086 0.070872 -0.017375 -0.000995 14 C 0.043164 -0.112851 -0.003775 0.004173 -0.016889 -0.000152 15 H -0.001463 -0.002910 -0.000638 -0.000455 -0.000473 0.000001 16 H 0.000513 0.007033 0.000723 0.000310 -0.000077 -0.000000 17 H -0.005079 0.000280 -0.001960 -0.000509 0.001977 0.000007 18 H -0.000525 -0.030995 -0.010793 0.000942 0.001565 0.000008 19 H -0.000946 0.001339 0.007443 -0.006273 -0.001820 0.000031 20 H 0.396402 -0.029277 -0.001274 0.014141 -0.015668 -0.001317 21 H 0.373991 -0.010583 -0.014346 0.013463 -0.035468 -0.012368 7 8 9 10 11 12 1 C -0.081782 -0.008252 0.018774 -0.015219 0.000939 0.049239 2 Si 0.018616 0.014290 0.003672 -0.006625 -0.034189 0.290394 3 C -0.009850 -0.070024 -0.018875 0.400738 0.383726 0.017223 4 C -0.049514 0.453423 0.396376 -0.056203 -0.018294 -0.008110 5 C 0.463902 -0.054523 -0.042613 0.020167 0.013630 -0.025434 6 H -0.040317 -0.008768 -0.000698 -0.000147 -0.000186 -0.000069 7 H 0.588043 0.007965 -0.007836 0.000815 -0.000246 -0.000649 8 H 0.007965 0.604575 -0.040329 0.007613 -0.010805 -0.000154 9 H -0.007836 -0.040329 0.604969 -0.011543 -0.000669 -0.000045 10 H 0.000815 0.007613 -0.011543 0.563080 -0.030098 -0.001544 11 H -0.000246 -0.010805 -0.000669 -0.030098 0.575133 0.000670 12 F -0.000649 -0.000154 -0.000045 -0.001544 0.000670 9.253295 13 C 0.000846 -0.001126 -0.001453 -0.001244 0.001446 -0.023348 14 C -0.000692 -0.000121 0.000348 -0.001712 0.002820 -0.020261 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003317 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000058 -0.000001 0.000029 0.001408 -0.003767 19 H 0.000000 0.000169 0.000022 0.000038 0.000426 0.002369 20 H -0.008454 -0.000139 -0.000178 0.000020 0.000007 -0.002595 21 H 0.007511 0.001011 -0.000134 -0.000136 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.029835 0.043164 -0.001463 0.000513 -0.005079 -0.000525 2 Si 0.268327 -0.112851 -0.002910 0.007033 0.000280 -0.030995 3 C -0.077086 -0.003775 -0.000638 0.000723 -0.001960 -0.010793 4 C 0.070872 0.004173 -0.000455 0.000310 -0.000509 0.000942 5 C -0.017375 -0.016889 -0.000473 -0.000077 0.001977 0.001565 6 H -0.000995 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000846 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001126 -0.000121 0.000003 -0.000001 0.000010 0.000058 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001244 -0.001712 0.000006 0.000004 0.000001 0.000029 11 H 0.001446 0.002820 0.000005 -0.000015 0.000015 0.001408 12 F -0.023348 -0.020261 0.003317 -0.000235 -0.000509 -0.003767 13 C 5.536083 0.072251 -0.069449 -0.028918 -0.045569 0.413821 14 C 0.072251 5.341051 0.444881 0.396306 0.415438 -0.026687 15 H -0.069449 0.444881 0.548226 -0.031114 -0.031761 -0.005091 16 H -0.028918 0.396306 -0.031114 0.586985 -0.032753 -0.007419 17 H -0.045569 0.415438 -0.031761 -0.032753 0.576831 0.007499 18 H 0.413821 -0.026687 -0.005091 -0.007419 0.007499 0.571418 19 H 0.377914 -0.039947 0.007408 -0.007830 -0.005889 -0.035263 20 H -0.004193 0.001976 0.000074 0.000008 -0.000204 -0.000101 21 H 0.009896 -0.002927 0.000086 -0.000100 0.000593 -0.000048 19 20 21 1 C -0.000946 0.396402 0.373991 2 Si 0.001339 -0.029277 -0.010583 3 C 0.007443 -0.001274 -0.014346 4 C -0.006273 0.014141 0.013463 5 C -0.001820 -0.015668 -0.035468 6 H 0.000031 -0.001317 -0.012368 7 H 0.000000 -0.008454 0.007511 8 H 0.000169 -0.000139 0.001011 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000426 0.000007 -0.000176 12 F 0.002369 -0.002595 0.000631 13 C 0.377914 -0.004193 0.009896 14 C -0.039947 0.001976 -0.002927 15 H 0.007408 0.000074 0.000086 16 H -0.007830 0.000008 -0.000100 17 H -0.005889 -0.000204 0.000593 18 H -0.035263 -0.000101 -0.000048 19 H 0.580322 0.000102 -0.000074 20 H 0.000102 0.561097 -0.031802 21 H -0.000074 -0.031802 0.577929 Mulliken charges: 1 1 C -0.718346 2 Si 1.661908 3 C -0.680579 4 C -0.183937 5 C -0.131171 6 H 0.100097 7 H 0.111631 8 H 0.105127 9 H 0.100214 10 H 0.131959 11 H 0.114452 12 F -0.530417 13 C -0.450865 14 C -0.496395 15 H 0.139343 16 H 0.116581 17 H 0.121576 18 H 0.123935 19 H 0.120459 20 H 0.121376 21 H 0.123053 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473917 2 Si 1.661908 3 C -0.434169 4 C 0.021404 5 C 0.080557 12 F -0.530417 13 C -0.206471 14 C -0.118896 APT charges: 1 1 C -0.293915 2 Si 1.581367 3 C -0.291210 4 C 0.115278 5 C 0.120431 6 H -0.059511 7 H -0.039948 8 H -0.044819 9 H -0.054514 10 H -0.019806 11 H -0.002922 12 F -0.695977 13 C -0.277454 14 C 0.091716 15 H -0.008082 16 H -0.047046 17 H -0.014843 18 H -0.024341 19 H -0.015122 20 H -0.008664 21 H -0.010618 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313198 2 Si 1.581367 3 C -0.313939 4 C 0.015945 5 C 0.020972 12 F -0.695977 13 C -0.316917 14 C 0.021746 Electronic spatial extent (au): = 1312.7542 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3871 Y= 0.5009 Z= -1.7647 Tot= 1.8748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2766 YY= -57.9060 ZZ= -60.6630 XY= 0.3370 XZ= -1.9442 YZ= 1.3269 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3386 YY= 0.7092 ZZ= -2.0478 XY= 0.3370 XZ= -1.9442 YZ= 1.3269 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0619 YYY= -6.4928 ZZZ= 5.0164 XYY= 2.1366 XXY= -3.2877 XXZ= 4.4405 XZZ= -1.2378 YZZ= 2.0455 YYZ= 3.0942 XYZ= 2.4096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6255 YYYY= -363.2136 ZZZZ= -289.1795 XXXY= -7.5077 XXXZ= 3.9426 YYYX= -6.4397 YYYZ= -8.8844 ZZZX= 2.2849 ZZZY= -3.1108 XXYY= -256.1804 XXZZ= -242.1327 YYZZ= -107.1522 XXYZ= -5.0443 YYXZ= 1.6600 ZZXY= 1.3237 N-N= 4.849380765997D+02 E-N=-2.446224846967D+03 KE= 6.240389821968D+02 Exact polarizability: 108.073 0.838 88.386 -0.609 2.774 81.015 Approx polarizability: 132.848 -0.370 124.575 -0.162 0.406 122.302 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074886 0.000157979 -0.000054481 2 14 -0.000055442 0.000114053 -0.000086754 3 6 -0.000010773 -0.000053952 0.000035537 4 6 -0.000062243 -0.000022392 -0.000007715 5 6 0.000062671 -0.000137279 0.000121666 6 1 -0.000089193 0.000113674 -0.000042311 7 1 0.000024649 0.000020442 -0.000077413 8 1 -0.000000868 -0.000004408 0.000009894 9 1 0.000067234 0.000026369 -0.000003234 10 1 0.000013654 0.000030402 -0.000041883 11 1 -0.000005725 0.000010681 0.000010364 12 9 0.000005816 -0.000017300 0.000023072 13 6 -0.002482671 0.005297128 -0.003320209 14 6 0.001028683 -0.001101226 0.000686344 15 1 -0.000306759 0.000260175 -0.001103246 16 1 -0.000467339 0.000020508 0.000397763 17 1 -0.000265982 0.000837500 0.000007427 18 1 0.001641052 -0.004594728 -0.000164735 19 1 0.000893880 -0.000788154 0.003553410 20 1 -0.000027471 -0.000063765 -0.000096444 21 1 -0.000038057 -0.000105706 0.000152948 ------------------------------------------------------------------- Cartesian Forces: Max 0.005297128 RMS 0.001185818 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 51 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8818187705 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000114 0.000023 -0.000028 Rot= 1.000000 0.000019 -0.000000 0.000002 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034795153 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51830762D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.80D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.41D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.70D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.95D-07 4.62D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.48D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.34D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10939 -24.64793 -10.17258 -10.17152 -10.16604 Alpha occ. eigenvalues -- -10.16088 -10.15311 -10.15299 -5.27940 -3.64019 Alpha occ. eigenvalues -- -3.63671 -3.63599 -1.16484 -0.80772 -0.76047 Alpha occ. eigenvalues -- -0.71182 -0.65181 -0.62022 -0.56973 -0.51460 Alpha occ. eigenvalues -- -0.47170 -0.46713 -0.44922 -0.44097 -0.43047 Alpha occ. eigenvalues -- -0.41329 -0.40909 -0.39085 -0.37098 -0.36565 Alpha occ. eigenvalues -- -0.35561 -0.35460 -0.33993 -0.33081 -0.28829 Alpha occ. eigenvalues -- -0.28363 Alpha virt. eigenvalues -- -0.00758 0.00499 0.01393 0.01888 0.03311 Alpha virt. eigenvalues -- 0.03649 0.04062 0.05090 0.05541 0.05887 Alpha virt. eigenvalues -- 0.06256 0.07213 0.08210 0.08554 0.08828 Alpha virt. eigenvalues -- 0.09908 0.10342 0.10758 0.11354 0.11555 Alpha virt. eigenvalues -- 0.11915 0.12464 0.12809 0.13466 0.14440 Alpha virt. eigenvalues -- 0.14670 0.15226 0.15677 0.16228 0.16375 Alpha virt. eigenvalues -- 0.17180 0.18152 0.20042 0.20536 0.20795 Alpha virt. eigenvalues -- 0.21124 0.22832 0.22934 0.24305 0.24886 Alpha virt. eigenvalues -- 0.25687 0.26257 0.26753 0.28073 0.29521 Alpha virt. eigenvalues -- 0.30299 0.30507 0.30928 0.32899 0.33454 Alpha virt. eigenvalues -- 0.33970 0.35522 0.36185 0.36934 0.37657 Alpha virt. eigenvalues -- 0.39796 0.41175 0.42052 0.42230 0.43498 Alpha virt. eigenvalues -- 0.44418 0.46179 0.46700 0.47226 0.48887 Alpha virt. eigenvalues -- 0.51195 0.51337 0.52085 0.54710 0.55180 Alpha virt. eigenvalues -- 0.55704 0.57276 0.58142 0.60236 0.60945 Alpha virt. eigenvalues -- 0.62135 0.62989 0.63633 0.63727 0.65002 Alpha virt. eigenvalues -- 0.66313 0.67054 0.67286 0.70511 0.70833 Alpha virt. eigenvalues -- 0.71884 0.72251 0.73406 0.74229 0.75079 Alpha virt. eigenvalues -- 0.75413 0.76371 0.77450 0.80232 0.80931 Alpha virt. eigenvalues -- 0.83216 0.85839 0.86588 0.88225 0.89267 Alpha virt. eigenvalues -- 0.92260 0.94073 0.95535 0.97451 0.98403 Alpha virt. eigenvalues -- 1.03996 1.05324 1.06638 1.08530 1.09014 Alpha virt. eigenvalues -- 1.13108 1.14723 1.15511 1.18225 1.18929 Alpha virt. eigenvalues -- 1.23312 1.23877 1.25419 1.27053 1.28437 Alpha virt. eigenvalues -- 1.29376 1.31063 1.32920 1.35459 1.36853 Alpha virt. eigenvalues -- 1.38121 1.38575 1.39939 1.43541 1.44065 Alpha virt. eigenvalues -- 1.46121 1.47667 1.48664 1.51022 1.52485 Alpha virt. eigenvalues -- 1.57089 1.65079 1.68198 1.69410 1.72939 Alpha virt. eigenvalues -- 1.73768 1.77842 1.79987 1.80470 1.82405 Alpha virt. eigenvalues -- 1.84296 1.86642 1.87222 1.88337 1.89788 Alpha virt. eigenvalues -- 1.91648 1.93498 1.97978 1.99843 2.01817 Alpha virt. eigenvalues -- 2.02818 2.07476 2.09107 2.11933 2.13839 Alpha virt. eigenvalues -- 2.16054 2.18020 2.19628 2.21408 2.22685 Alpha virt. eigenvalues -- 2.23566 2.25627 2.26798 2.28514 2.30452 Alpha virt. eigenvalues -- 2.32526 2.33610 2.34864 2.37546 2.38512 Alpha virt. eigenvalues -- 2.39438 2.42519 2.43603 2.46409 2.47166 Alpha virt. eigenvalues -- 2.51616 2.56147 2.57051 2.60788 2.64461 Alpha virt. eigenvalues -- 2.70410 2.73791 2.75597 2.76691 2.78169 Alpha virt. eigenvalues -- 2.79968 2.80911 2.81588 2.83471 2.84810 Alpha virt. eigenvalues -- 2.87082 2.90131 2.91274 2.98195 3.03513 Alpha virt. eigenvalues -- 3.12026 3.20634 3.21731 3.23700 3.26725 Alpha virt. eigenvalues -- 3.27565 3.28626 3.29413 3.32971 3.36066 Alpha virt. eigenvalues -- 3.40580 3.41907 3.44066 3.44737 3.47452 Alpha virt. eigenvalues -- 3.49567 3.51041 3.52615 3.54729 3.55409 Alpha virt. eigenvalues -- 3.55965 3.58796 3.60625 3.60887 3.63596 Alpha virt. eigenvalues -- 3.65343 3.65809 3.69987 3.72999 3.74046 Alpha virt. eigenvalues -- 3.80105 3.81718 3.85831 3.90880 3.93676 Alpha virt. eigenvalues -- 4.18571 4.19555 4.20914 4.23179 4.23765 Alpha virt. eigenvalues -- 4.27289 4.30424 4.39651 4.41607 4.41970 Alpha virt. eigenvalues -- 4.46305 5.97217 6.40383 6.43800 6.49431 Alpha virt. eigenvalues -- 9.10145 9.10289 9.23260 9.27061 9.46459 Alpha virt. eigenvalues -- 11.54705 11.66549 11.74036 23.84897 23.89507 Alpha virt. eigenvalues -- 23.96326 23.99198 24.01359 24.03855 66.89337 Alpha virt. eigenvalues -- 141.47455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761949 0.238818 0.014466 -0.053964 0.042119 -0.025103 2 Si 0.238818 11.529655 0.297441 -0.063011 -0.043020 0.001920 3 C 0.014466 0.297441 5.731961 0.091943 -0.066965 0.012344 4 C -0.053964 -0.063011 0.091943 5.303601 0.124566 -0.033502 5 C 0.042119 -0.043020 -0.066965 0.124566 5.385275 0.399845 6 H -0.025103 0.001920 0.012344 -0.033502 0.399845 0.609051 7 H -0.081246 0.018510 -0.009773 -0.049122 0.463071 -0.040138 8 H -0.008111 0.014161 -0.069614 0.452849 -0.054401 -0.008751 9 H 0.019000 0.003847 -0.019581 0.396620 -0.043403 -0.000703 10 H -0.015248 -0.006792 0.400978 -0.056601 0.020320 -0.000145 11 H 0.000929 -0.034239 0.383497 -0.018345 0.013677 -0.000187 12 F 0.049325 0.290425 0.017348 -0.008236 -0.025407 -0.000068 13 C -0.030222 0.267683 -0.077578 0.071324 -0.017032 -0.001003 14 C 0.043017 -0.112607 -0.003678 0.004093 -0.016826 -0.000160 15 H -0.001441 -0.002853 -0.000620 -0.000461 -0.000469 0.000001 16 H 0.000498 0.007056 0.000729 0.000309 -0.000076 -0.000000 17 H -0.005024 0.000107 -0.002003 -0.000490 0.001966 0.000007 18 H -0.000510 -0.031421 -0.010909 0.001018 0.001536 0.000008 19 H -0.000888 0.001344 0.007519 -0.006365 -0.001754 0.000031 20 H 0.396247 -0.029360 -0.001308 0.014241 -0.015643 -0.001325 21 H 0.374301 -0.010663 -0.014322 0.013491 -0.035875 -0.012360 7 8 9 10 11 12 1 C -0.081246 -0.008111 0.019000 -0.015248 0.000929 0.049325 2 Si 0.018510 0.014161 0.003847 -0.006792 -0.034239 0.290425 3 C -0.009773 -0.069614 -0.019581 0.400978 0.383497 0.017348 4 C -0.049122 0.452849 0.396620 -0.056601 -0.018345 -0.008236 5 C 0.463071 -0.054401 -0.043403 0.020320 0.013677 -0.025407 6 H -0.040138 -0.008751 -0.000703 -0.000145 -0.000187 -0.000068 7 H 0.587507 0.007957 -0.007814 0.000805 -0.000247 -0.000659 8 H 0.007957 0.604126 -0.040131 0.007603 -0.010803 -0.000154 9 H -0.007814 -0.040131 0.605433 -0.011548 -0.000668 -0.000046 10 H 0.000805 0.007603 -0.011548 0.562939 -0.029987 -0.001533 11 H -0.000247 -0.010803 -0.000668 -0.029987 0.575094 0.000673 12 F -0.000659 -0.000154 -0.000046 -0.001533 0.000673 9.253168 13 C 0.000852 -0.001135 -0.001459 -0.001273 0.001461 -0.023559 14 C -0.000689 -0.000126 0.000352 -0.001723 0.002827 -0.020145 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000058 -0.000001 0.000029 0.001407 -0.003724 19 H 0.000000 0.000170 0.000022 0.000037 0.000432 0.002367 20 H -0.008449 -0.000141 -0.000180 0.000019 0.000007 -0.002596 21 H 0.007502 0.001004 -0.000130 -0.000136 -0.000177 0.000632 13 14 15 16 17 18 1 C -0.030222 0.043017 -0.001441 0.000498 -0.005024 -0.000510 2 Si 0.267683 -0.112607 -0.002853 0.007056 0.000107 -0.031421 3 C -0.077578 -0.003678 -0.000620 0.000729 -0.002003 -0.010909 4 C 0.071324 0.004093 -0.000461 0.000309 -0.000490 0.001018 5 C -0.017032 -0.016826 -0.000469 -0.000076 0.001966 0.001536 6 H -0.001003 -0.000160 0.000001 -0.000000 0.000007 0.000008 7 H 0.000852 -0.000689 0.000003 -0.000000 0.000006 0.000003 8 H -0.001135 -0.000126 0.000003 -0.000001 0.000010 0.000058 9 H -0.001459 0.000352 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001273 -0.001723 0.000006 0.000004 0.000001 0.000029 11 H 0.001461 0.002827 0.000005 -0.000015 0.000015 0.001407 12 F -0.023559 -0.020145 0.003297 -0.000234 -0.000509 -0.003724 13 C 5.538557 0.072474 -0.069333 -0.028746 -0.045776 0.413439 14 C 0.072474 5.339640 0.444955 0.396250 0.415632 -0.026793 15 H -0.069333 0.444955 0.547964 -0.031150 -0.031760 -0.005094 16 H -0.028746 0.396250 -0.031150 0.586874 -0.032746 -0.007436 17 H -0.045776 0.415632 -0.031760 -0.032746 0.577115 0.007487 18 H 0.413439 -0.026793 -0.005094 -0.007436 0.007487 0.572207 19 H 0.377864 -0.039621 0.007423 -0.007824 -0.005885 -0.035211 20 H -0.004163 0.001967 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009835 -0.002892 0.000086 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000888 0.396247 0.374301 2 Si 0.001344 -0.029360 -0.010663 3 C 0.007519 -0.001308 -0.014322 4 C -0.006365 0.014241 0.013491 5 C -0.001754 -0.015643 -0.035875 6 H 0.000031 -0.001325 -0.012360 7 H 0.000000 -0.008449 0.007502 8 H 0.000170 -0.000141 0.001004 9 H 0.000022 -0.000180 -0.000130 10 H 0.000037 0.000019 -0.000136 11 H 0.000432 0.000007 -0.000177 12 F 0.002367 -0.002596 0.000632 13 C 0.377864 -0.004163 0.009835 14 C -0.039621 0.001967 -0.002892 15 H 0.007423 0.000073 0.000086 16 H -0.007824 0.000009 -0.000100 17 H -0.005885 -0.000203 0.000593 18 H -0.035211 -0.000100 -0.000046 19 H 0.579608 0.000100 -0.000070 20 H 0.000100 0.561019 -0.031739 21 H -0.000070 -0.031739 0.577865 Mulliken charges: 1 1 C -0.718912 2 Si 1.663000 3 C -0.681873 4 C -0.183961 5 C -0.131505 6 H 0.100241 7 H 0.111923 8 H 0.105429 9 H 0.100388 10 H 0.132242 11 H 0.114645 12 F -0.530364 13 C -0.452211 14 C -0.495946 15 H 0.139363 16 H 0.116600 17 H 0.121457 18 H 0.124053 19 H 0.120702 20 H 0.121527 21 H 0.123202 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474183 2 Si 1.663000 3 C -0.434986 4 C 0.021856 5 C 0.080659 12 F -0.530364 13 C -0.207455 14 C -0.118527 APT charges: 1 1 C -0.294226 2 Si 1.581234 3 C -0.291016 4 C 0.117145 5 C 0.122043 6 H -0.061298 7 H -0.039465 8 H -0.044522 9 H -0.056281 10 H -0.019882 11 H -0.003328 12 F -0.695741 13 C -0.276850 14 C 0.091147 15 H -0.007638 16 H -0.046764 17 H -0.015158 18 H -0.026062 19 H -0.013842 20 H -0.008912 21 H -0.010584 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313721 2 Si 1.581234 3 C -0.314226 4 C 0.016342 5 C 0.021279 12 F -0.695741 13 C -0.316754 14 C 0.021588 Electronic spatial extent (au): = 1313.0196 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3774 Y= 0.5022 Z= -1.7648 Tot= 1.8733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3264 YY= -57.9326 ZZ= -60.6570 XY= 0.3521 XZ= -1.9562 YZ= 1.3248 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3123 YY= 0.7061 ZZ= -2.0183 XY= 0.3521 XZ= -1.9562 YZ= 1.3248 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3646 YYY= -6.4947 ZZZ= 5.0053 XYY= 2.1845 XXY= -3.2974 XXZ= 4.4831 XZZ= -1.2127 YZZ= 2.0577 YYZ= 3.1042 XYZ= 2.4091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.7216 YYYY= -363.7318 ZZZZ= -288.9369 XXXY= -7.2870 XXXZ= 3.7654 YYYX= -6.3039 YYYZ= -8.9263 ZZZX= 2.2093 ZZZY= -3.1397 XXYY= -256.4985 XXZZ= -242.2081 YYZZ= -107.1947 XXYZ= -5.0747 YYXZ= 1.6413 ZZXY= 1.3569 N-N= 4.848818187705D+02 E-N=-2.446095510535D+03 KE= 6.240204561582D+02 Exact polarizability: 108.325 0.758 88.662 -0.599 2.808 80.914 Approx polarizability: 133.154 -0.471 124.985 -0.172 0.456 122.148 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322222 0.000785893 -0.000235081 2 14 0.000101095 -0.000023611 0.000024107 3 6 -0.000145320 -0.001146174 0.000117010 4 6 -0.003981185 -0.001914851 0.000934545 5 6 -0.002031242 0.003414443 -0.002238027 6 1 0.002386235 -0.003089665 0.001149542 7 1 -0.000404798 -0.000308339 0.001129364 8 1 0.000063839 0.000255167 -0.000804777 9 1 0.003873344 0.001663899 -0.000187986 10 1 0.000335030 0.000597462 -0.000814396 11 1 -0.000186944 0.000529627 0.000692720 12 9 -0.000008757 0.000003837 -0.000011466 13 6 -0.000012031 0.000002141 -0.000037030 14 6 0.000022148 0.000024933 0.000026365 15 1 -0.000012299 0.000010597 -0.000040719 16 1 -0.000023553 0.000002358 0.000017135 17 1 0.000011192 -0.000034622 0.000000921 18 1 -0.000005274 0.000009198 0.000000643 19 1 0.000010390 -0.000008386 0.000036169 20 1 -0.000123559 -0.000297032 -0.000459875 21 1 -0.000190533 -0.000476874 0.000700835 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981185 RMS 0.001147433 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 52 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9960942536 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000114 -0.000023 0.000028 Rot= 1.000000 -0.000019 0.000000 -0.000002 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034793687 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51484527D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.75D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.33D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.64D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.79D-07 4.51D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.37D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.88D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.23D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10921 -24.64781 -10.17137 -10.17047 -10.16592 Alpha occ. eigenvalues -- -10.16075 -10.15249 -10.15221 -5.27922 -3.64001 Alpha occ. eigenvalues -- -3.63653 -3.63580 -1.16471 -0.80777 -0.76040 Alpha occ. eigenvalues -- -0.71225 -0.65240 -0.62031 -0.57043 -0.51461 Alpha occ. eigenvalues -- -0.47244 -0.46790 -0.44926 -0.44084 -0.43058 Alpha occ. eigenvalues -- -0.41331 -0.40899 -0.39088 -0.37103 -0.36565 Alpha occ. eigenvalues -- -0.35568 -0.35483 -0.34024 -0.33056 -0.28827 Alpha occ. eigenvalues -- -0.28381 Alpha virt. eigenvalues -- -0.00740 0.00519 0.01401 0.01892 0.03339 Alpha virt. eigenvalues -- 0.03665 0.04082 0.05097 0.05554 0.05901 Alpha virt. eigenvalues -- 0.06275 0.07222 0.08220 0.08573 0.08838 Alpha virt. eigenvalues -- 0.09915 0.10351 0.10764 0.11370 0.11584 Alpha virt. eigenvalues -- 0.11931 0.12472 0.12836 0.13479 0.14435 Alpha virt. eigenvalues -- 0.14674 0.15254 0.15695 0.16235 0.16414 Alpha virt. eigenvalues -- 0.17214 0.18183 0.20116 0.20559 0.20816 Alpha virt. eigenvalues -- 0.21197 0.22874 0.22951 0.24400 0.24974 Alpha virt. eigenvalues -- 0.25731 0.26267 0.26766 0.28089 0.29528 Alpha virt. eigenvalues -- 0.30345 0.30520 0.30928 0.32899 0.33453 Alpha virt. eigenvalues -- 0.33967 0.35531 0.36198 0.36950 0.37659 Alpha virt. eigenvalues -- 0.39797 0.41179 0.42070 0.42238 0.43504 Alpha virt. eigenvalues -- 0.44433 0.46198 0.46719 0.47205 0.48919 Alpha virt. eigenvalues -- 0.51208 0.51353 0.52180 0.54731 0.55198 Alpha virt. eigenvalues -- 0.55746 0.57315 0.58160 0.60244 0.61035 Alpha virt. eigenvalues -- 0.62169 0.63004 0.63731 0.63991 0.65147 Alpha virt. eigenvalues -- 0.66375 0.67097 0.67353 0.70588 0.70862 Alpha virt. eigenvalues -- 0.71918 0.72349 0.73424 0.74259 0.75158 Alpha virt. eigenvalues -- 0.75474 0.76446 0.77441 0.80295 0.80935 Alpha virt. eigenvalues -- 0.83227 0.85847 0.86586 0.88233 0.89278 Alpha virt. eigenvalues -- 0.92223 0.94070 0.95535 0.97480 0.98444 Alpha virt. eigenvalues -- 1.04022 1.05355 1.06696 1.08598 1.09068 Alpha virt. eigenvalues -- 1.13140 1.14714 1.15544 1.18231 1.18970 Alpha virt. eigenvalues -- 1.23324 1.23907 1.25474 1.27069 1.28446 Alpha virt. eigenvalues -- 1.29360 1.31091 1.32974 1.35492 1.36899 Alpha virt. eigenvalues -- 1.38155 1.38576 1.39975 1.43571 1.44099 Alpha virt. eigenvalues -- 1.46146 1.47702 1.48690 1.51048 1.52532 Alpha virt. eigenvalues -- 1.57160 1.65140 1.68386 1.69555 1.72989 Alpha virt. eigenvalues -- 1.73797 1.78062 1.80061 1.80607 1.82448 Alpha virt. eigenvalues -- 1.84287 1.86739 1.87329 1.88406 1.89961 Alpha virt. eigenvalues -- 1.91718 1.93627 1.98068 1.99919 2.02316 Alpha virt. eigenvalues -- 2.03000 2.07733 2.09302 2.12076 2.14310 Alpha virt. eigenvalues -- 2.16250 2.18183 2.19740 2.21688 2.23003 Alpha virt. eigenvalues -- 2.23833 2.25870 2.27505 2.28631 2.30931 Alpha virt. eigenvalues -- 2.32641 2.33678 2.35162 2.37612 2.38754 Alpha virt. eigenvalues -- 2.39780 2.42865 2.43812 2.46608 2.47441 Alpha virt. eigenvalues -- 2.52003 2.56689 2.57353 2.61022 2.64477 Alpha virt. eigenvalues -- 2.70417 2.73791 2.75479 2.76851 2.78045 Alpha virt. eigenvalues -- 2.80056 2.80984 2.81489 2.83492 2.84855 Alpha virt. eigenvalues -- 2.87143 2.90109 2.91147 2.98256 3.03691 Alpha virt. eigenvalues -- 3.12034 3.20655 3.21883 3.23714 3.26831 Alpha virt. eigenvalues -- 3.27695 3.28720 3.29518 3.32857 3.35876 Alpha virt. eigenvalues -- 3.40604 3.41859 3.43968 3.44723 3.47370 Alpha virt. eigenvalues -- 3.49564 3.51114 3.52589 3.54709 3.55550 Alpha virt. eigenvalues -- 3.55863 3.58755 3.60678 3.60873 3.63609 Alpha virt. eigenvalues -- 3.65354 3.65917 3.69848 3.72897 3.73865 Alpha virt. eigenvalues -- 3.80066 3.81746 3.85902 3.90972 3.93819 Alpha virt. eigenvalues -- 4.19178 4.19884 4.21388 4.23307 4.23827 Alpha virt. eigenvalues -- 4.28313 4.31770 4.39703 4.41669 4.42505 Alpha virt. eigenvalues -- 4.46416 5.97238 6.40398 6.43813 6.49439 Alpha virt. eigenvalues -- 9.10158 9.10303 9.23280 9.27076 9.46473 Alpha virt. eigenvalues -- 11.54720 11.66571 11.74044 23.85477 23.89559 Alpha virt. eigenvalues -- 23.96726 23.99758 24.01576 24.04824 66.89351 Alpha virt. eigenvalues -- 141.47466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760318 0.238645 0.013858 -0.053437 0.042340 -0.023273 2 Si 0.238645 11.528924 0.297993 -0.063522 -0.042621 0.001560 3 C 0.013858 0.297993 5.727250 0.093629 -0.066969 0.011976 4 C -0.053437 -0.063522 0.093629 5.298581 0.126072 -0.031711 5 C 0.042340 -0.042621 -0.066969 0.126072 5.381050 0.398415 6 H -0.023273 0.001560 0.011976 -0.031711 0.398415 0.608247 7 H -0.082264 0.018732 -0.009864 -0.049946 0.464683 -0.040476 8 H -0.008365 0.014455 -0.070442 0.453968 -0.054691 -0.008786 9 H 0.018554 0.003490 -0.018161 0.396163 -0.041822 -0.000695 10 H -0.015242 -0.006390 0.400638 -0.055960 0.020099 -0.000149 11 H 0.000981 -0.034187 0.383896 -0.018157 0.013525 -0.000184 12 F 0.049163 0.290509 0.017262 -0.008142 -0.025333 -0.000071 13 C -0.029887 0.268295 -0.077231 0.070726 -0.017223 -0.000992 14 C 0.043047 -0.112884 -0.003785 0.004157 -0.016726 -0.000144 15 H -0.001451 -0.002851 -0.000622 -0.000455 -0.000466 0.000001 16 H 0.000501 0.007073 0.000729 0.000304 -0.000077 -0.000000 17 H -0.005019 0.000120 -0.002000 -0.000489 0.001959 0.000007 18 H -0.000484 -0.031437 -0.010932 0.001049 0.001520 0.000008 19 H -0.000908 0.001336 0.007475 -0.006301 -0.001784 0.000032 20 H 0.396673 -0.029232 -0.001259 0.014061 -0.015685 -0.001311 21 H 0.373696 -0.010336 -0.014266 0.013265 -0.035016 -0.012376 7 8 9 10 11 12 1 C -0.082264 -0.008365 0.018554 -0.015242 0.000981 0.049163 2 Si 0.018732 0.014455 0.003490 -0.006390 -0.034187 0.290509 3 C -0.009864 -0.070442 -0.018161 0.400638 0.383896 0.017262 4 C -0.049946 0.453968 0.396163 -0.055960 -0.018157 -0.008142 5 C 0.464683 -0.054691 -0.041822 0.020099 0.013525 -0.025333 6 H -0.040476 -0.008786 -0.000695 -0.000149 -0.000184 -0.000071 7 H 0.588514 0.007975 -0.007853 0.000823 -0.000244 -0.000643 8 H 0.007975 0.605107 -0.040529 0.007625 -0.010807 -0.000154 9 H -0.007853 -0.040529 0.604486 -0.011532 -0.000670 -0.000045 10 H 0.000823 0.007625 -0.011532 0.563145 -0.030191 -0.001561 11 H -0.000244 -0.010807 -0.000670 -0.030191 0.575147 0.000666 12 F -0.000643 -0.000154 -0.000045 -0.001561 0.000666 9.253236 13 C 0.000827 -0.001121 -0.001448 -0.001245 0.001473 -0.023447 14 C -0.000696 -0.000117 0.000344 -0.001706 0.002820 -0.020228 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000029 0.001410 -0.003721 19 H 0.000001 0.000171 0.000022 0.000037 0.000434 0.002366 20 H -0.008451 -0.000138 -0.000176 0.000021 0.000007 -0.002605 21 H 0.007523 0.001021 -0.000138 -0.000136 -0.000176 0.000628 13 14 15 16 17 18 1 C -0.029887 0.043047 -0.001451 0.000501 -0.005019 -0.000484 2 Si 0.268295 -0.112884 -0.002851 0.007073 0.000120 -0.031437 3 C -0.077231 -0.003785 -0.000622 0.000729 -0.002000 -0.010932 4 C 0.070726 0.004157 -0.000455 0.000304 -0.000489 0.001049 5 C -0.017223 -0.016726 -0.000466 -0.000077 0.001959 0.001520 6 H -0.000992 -0.000144 0.000001 -0.000000 0.000007 0.000008 7 H 0.000827 -0.000696 0.000003 -0.000000 0.000006 0.000003 8 H -0.001121 -0.000117 0.000003 -0.000001 0.000010 0.000057 9 H -0.001448 0.000344 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001245 -0.001706 0.000006 0.000004 0.000001 0.000029 11 H 0.001473 0.002820 0.000005 -0.000015 0.000015 0.001410 12 F -0.023447 -0.020228 0.003297 -0.000234 -0.000507 -0.003721 13 C 5.537262 0.073099 -0.069321 -0.028798 -0.045804 0.413374 14 C 0.073099 5.339212 0.444967 0.396307 0.415646 -0.026743 15 H -0.069321 0.444967 0.547981 -0.031161 -0.031762 -0.005095 16 H -0.028798 0.396307 -0.031161 0.586929 -0.032757 -0.007440 17 H -0.045804 0.415646 -0.031762 -0.032757 0.577165 0.007490 18 H 0.413374 -0.026743 -0.005095 -0.007440 0.007490 0.572289 19 H 0.377935 -0.039644 0.007424 -0.007825 -0.005882 -0.035216 20 H -0.004184 0.001976 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009809 -0.002937 0.000087 -0.000100 0.000594 -0.000047 19 20 21 1 C -0.000908 0.396673 0.373696 2 Si 0.001336 -0.029232 -0.010336 3 C 0.007475 -0.001259 -0.014266 4 C -0.006301 0.014061 0.013265 5 C -0.001784 -0.015685 -0.035016 6 H 0.000032 -0.001311 -0.012376 7 H 0.000001 -0.008451 0.007523 8 H 0.000171 -0.000138 0.001021 9 H 0.000022 -0.000176 -0.000138 10 H 0.000037 0.000021 -0.000136 11 H 0.000434 0.000007 -0.000176 12 F 0.002366 -0.002605 0.000628 13 C 0.377935 -0.004184 0.009809 14 C -0.039644 0.001976 -0.002937 15 H 0.007424 0.000073 0.000087 16 H -0.007825 0.000009 -0.000100 17 H -0.005882 -0.000203 0.000594 18 H -0.035216 -0.000100 -0.000047 19 H 0.579644 0.000100 -0.000063 20 H 0.000100 0.561092 -0.031891 21 H -0.000063 -0.031891 0.578097 Mulliken charges: 1 1 C -0.717445 2 Si 1.662329 3 C -0.679175 4 C -0.183858 5 C -0.131251 6 H 0.099924 7 H 0.111348 8 H 0.104760 9 H 0.100010 10 H 0.131684 11 H 0.114253 12 F -0.530435 13 C -0.452099 14 C -0.495965 15 H 0.139335 16 H 0.116555 17 H 0.121409 18 H 0.123989 19 H 0.120646 20 H 0.121225 21 H 0.122762 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473458 2 Si 1.662329 3 C -0.433238 4 C 0.020912 5 C 0.080021 12 F -0.530435 13 C -0.207464 14 C -0.118667 APT charges: 1 1 C -0.294131 2 Si 1.581091 3 C -0.291368 4 C 0.113402 5 C 0.118903 6 H -0.057940 7 H -0.040391 8 H -0.045185 9 H -0.052698 10 H -0.019665 11 H -0.002501 12 F -0.695560 13 C -0.276778 14 C 0.091129 15 H -0.007636 16 H -0.046740 17 H -0.015182 18 H -0.026072 19 H -0.013832 20 H -0.008411 21 H -0.010436 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312977 2 Si 1.581091 3 C -0.313534 4 C 0.015519 5 C 0.020572 12 F -0.695560 13 C -0.316681 14 C 0.021570 Electronic spatial extent (au): = 1312.4875 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3978 Y= 0.5063 Z= -1.7690 Tot= 1.8825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2227 YY= -57.8927 ZZ= -60.6557 XY= 0.3380 XZ= -1.9355 YZ= 1.3242 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3676 YY= 0.6977 ZZ= -2.0653 XY= 0.3380 XZ= -1.9355 YZ= 1.3242 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8185 YYY= -6.4408 ZZZ= 4.9804 XYY= 2.0570 XXY= -3.2442 XXZ= 4.4021 XZZ= -1.2561 YZZ= 2.0578 YYZ= 3.0867 XYZ= 2.4017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.1520 YYYY= -363.0476 ZZZZ= -289.0171 XXXY= -7.5063 XXXZ= 4.1633 YYYX= -6.4433 YYYZ= -8.9075 ZZZX= 2.3291 ZZZY= -3.1488 XXYY= -255.9861 XXZZ= -241.9876 YYZZ= -107.1168 XXYZ= -5.0402 YYXZ= 1.6994 ZZXY= 1.3595 N-N= 4.849960942536D+02 E-N=-2.446358866700D+03 KE= 6.240588387635D+02 Exact polarizability: 107.830 0.799 88.359 -0.667 2.804 80.887 Approx polarizability: 132.546 -0.421 124.571 -0.247 0.466 122.057 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326317 -0.000791788 0.000238428 2 14 -0.000100254 0.000022938 -0.000024263 3 6 0.000145775 0.001156598 -0.000121278 4 6 0.004148270 0.001981954 -0.000930654 5 6 0.002137003 -0.003538686 0.002267589 6 1 -0.002485381 0.003211979 -0.001193160 7 1 0.000397844 0.000304112 -0.001115421 8 1 -0.000064527 -0.000252954 0.000795994 9 1 -0.004036226 -0.001732804 0.000192131 10 1 -0.000337558 -0.000604218 0.000821200 11 1 0.000189238 -0.000533515 -0.000699861 12 9 0.000008524 -0.000004581 0.000010829 13 6 0.000011283 -0.000001419 0.000037525 14 6 -0.000022211 -0.000023294 -0.000025046 15 1 0.000011997 -0.000009940 0.000041448 16 1 0.000023918 -0.000000406 -0.000016583 17 1 -0.000011654 0.000035418 0.000000384 18 1 0.000005842 -0.000007711 -0.000001109 19 1 -0.000009941 0.000009896 -0.000036360 20 1 0.000123038 0.000297834 0.000463722 21 1 0.000191333 0.000480587 -0.000705515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004148270 RMS 0.001187972 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 52 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9341546086 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000051 -0.000146 0.000094 Rot= 1.000000 -0.000007 -0.000020 -0.000017 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034794290 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51983516D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.92D-07 4.51D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.47D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-13 4.85D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.34D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64786 -10.17217 -10.17089 -10.16598 Alpha occ. eigenvalues -- -10.16082 -10.15290 -10.15255 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63590 -1.16477 -0.80774 -0.76045 Alpha occ. eigenvalues -- -0.71202 -0.65209 -0.62028 -0.57002 -0.51459 Alpha occ. eigenvalues -- -0.47187 -0.46768 -0.44928 -0.44090 -0.43046 Alpha occ. eigenvalues -- -0.41332 -0.40908 -0.39080 -0.37091 -0.36576 Alpha occ. eigenvalues -- -0.35565 -0.35473 -0.34007 -0.33061 -0.28830 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00507 0.01397 0.01889 0.03320 Alpha virt. eigenvalues -- 0.03661 0.04073 0.05092 0.05550 0.05889 Alpha virt. eigenvalues -- 0.06263 0.07217 0.08215 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09912 0.10346 0.10761 0.11365 0.11557 Alpha virt. eigenvalues -- 0.11923 0.12472 0.12831 0.13471 0.14418 Alpha virt. eigenvalues -- 0.14681 0.15240 0.15689 0.16228 0.16405 Alpha virt. eigenvalues -- 0.17193 0.18165 0.20055 0.20540 0.20819 Alpha virt. eigenvalues -- 0.21155 0.22855 0.22939 0.24383 0.24907 Alpha virt. eigenvalues -- 0.25700 0.26280 0.26755 0.28083 0.29513 Alpha virt. eigenvalues -- 0.30310 0.30514 0.30929 0.32903 0.33466 Alpha virt. eigenvalues -- 0.33959 0.35521 0.36196 0.36942 0.37653 Alpha virt. eigenvalues -- 0.39793 0.41186 0.42054 0.42238 0.43506 Alpha virt. eigenvalues -- 0.44425 0.46179 0.46713 0.47206 0.48907 Alpha virt. eigenvalues -- 0.51203 0.51346 0.52131 0.54717 0.55188 Alpha virt. eigenvalues -- 0.55735 0.57296 0.58157 0.60236 0.60993 Alpha virt. eigenvalues -- 0.62150 0.62999 0.63701 0.63797 0.65066 Alpha virt. eigenvalues -- 0.66338 0.67079 0.67306 0.70537 0.70878 Alpha virt. eigenvalues -- 0.71871 0.72307 0.73428 0.74203 0.75130 Alpha virt. eigenvalues -- 0.75453 0.76427 0.77455 0.80242 0.80940 Alpha virt. eigenvalues -- 0.83210 0.85833 0.86587 0.88237 0.89272 Alpha virt. eigenvalues -- 0.92259 0.94064 0.95525 0.97456 0.98427 Alpha virt. eigenvalues -- 1.04002 1.05339 1.06662 1.08585 1.09049 Alpha virt. eigenvalues -- 1.13117 1.14720 1.15522 1.18227 1.18945 Alpha virt. eigenvalues -- 1.23316 1.23897 1.25445 1.27067 1.28436 Alpha virt. eigenvalues -- 1.29373 1.31075 1.32943 1.35475 1.36879 Alpha virt. eigenvalues -- 1.38142 1.38549 1.39962 1.43555 1.44099 Alpha virt. eigenvalues -- 1.46128 1.47679 1.48683 1.51033 1.52513 Alpha virt. eigenvalues -- 1.57125 1.65104 1.68309 1.69461 1.72943 Alpha virt. eigenvalues -- 1.73764 1.77917 1.80018 1.80572 1.82446 Alpha virt. eigenvalues -- 1.84296 1.86675 1.87212 1.88374 1.89941 Alpha virt. eigenvalues -- 1.91678 1.93556 1.98039 1.99870 2.01920 Alpha virt. eigenvalues -- 2.02930 2.07665 2.09212 2.12025 2.14072 Alpha virt. eigenvalues -- 2.16112 2.18128 2.19690 2.21505 2.22889 Alpha virt. eigenvalues -- 2.23685 2.25718 2.27162 2.28547 2.30568 Alpha virt. eigenvalues -- 2.32575 2.33665 2.34843 2.37594 2.38644 Alpha virt. eigenvalues -- 2.39655 2.42666 2.43736 2.46537 2.47240 Alpha virt. eigenvalues -- 2.51841 2.56397 2.57193 2.60930 2.64474 Alpha virt. eigenvalues -- 2.70412 2.73779 2.75568 2.76774 2.78015 Alpha virt. eigenvalues -- 2.79998 2.80962 2.81581 2.83497 2.84803 Alpha virt. eigenvalues -- 2.87109 2.90089 2.91255 2.98201 3.03619 Alpha virt. eigenvalues -- 3.12029 3.20620 3.21795 3.23714 3.26860 Alpha virt. eigenvalues -- 3.27584 3.28667 3.29419 3.32906 3.36037 Alpha virt. eigenvalues -- 3.40588 3.41849 3.44014 3.44768 3.47375 Alpha virt. eigenvalues -- 3.49562 3.51079 3.52590 3.54747 3.55488 Alpha virt. eigenvalues -- 3.55909 3.58776 3.60667 3.60848 3.63596 Alpha virt. eigenvalues -- 3.65341 3.65869 3.69909 3.72948 3.73963 Alpha virt. eigenvalues -- 3.80089 3.81741 3.85864 3.90955 3.93721 Alpha virt. eigenvalues -- 4.18845 4.19658 4.21182 4.23237 4.23811 Alpha virt. eigenvalues -- 4.27840 4.30982 4.39661 4.41631 4.42205 Alpha virt. eigenvalues -- 4.46354 5.97224 6.40392 6.43808 6.49435 Alpha virt. eigenvalues -- 9.10152 9.10297 9.23271 9.27068 9.46467 Alpha virt. eigenvalues -- 11.54711 11.66562 11.74037 23.85166 23.89518 Alpha virt. eigenvalues -- 23.96493 23.99425 24.01454 24.04373 66.89344 Alpha virt. eigenvalues -- 141.47457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760633 0.238739 0.014362 -0.053411 0.041436 -0.023436 2 Si 0.238739 11.529469 0.297268 -0.063380 -0.042614 0.001588 3 C 0.014362 0.297268 5.731580 0.092551 -0.067101 0.011944 4 C -0.053411 -0.063380 0.092551 5.302012 0.124991 -0.031662 5 C 0.041436 -0.042614 -0.067101 0.124991 5.383671 0.398333 6 H -0.023436 0.001588 0.011944 -0.031662 0.398333 0.608166 7 H -0.082396 0.018634 -0.009663 -0.050610 0.465199 -0.040372 8 H -0.008486 0.014327 -0.069591 0.452292 -0.053545 -0.008780 9 H 0.019049 0.003796 -0.019390 0.396786 -0.043526 -0.000688 10 H -0.015247 -0.006640 0.400810 -0.056478 0.020271 -0.000145 11 H 0.000966 -0.034313 0.383605 -0.018373 0.013561 -0.000185 12 F 0.049154 0.290474 0.017378 -0.008205 -0.025329 -0.000071 13 C -0.030246 0.268075 -0.077496 0.071207 -0.017063 -0.000990 14 C 0.043102 -0.112809 -0.003681 0.004136 -0.016826 -0.000145 15 H -0.001446 -0.002844 -0.000620 -0.000459 -0.000469 0.000001 16 H 0.000495 0.007064 0.000728 0.000308 -0.000075 -0.000000 17 H -0.005013 0.000101 -0.002003 -0.000492 0.001967 0.000007 18 H -0.000489 -0.031472 -0.010926 0.001038 0.001535 0.000008 19 H -0.000884 0.001358 0.007534 -0.006357 -0.001789 0.000032 20 H 0.396699 -0.029222 -0.001296 0.014238 -0.015752 -0.001307 21 H 0.373820 -0.010384 -0.014336 0.013274 -0.035049 -0.012379 7 8 9 10 11 12 1 C -0.082396 -0.008486 0.019049 -0.015247 0.000966 0.049154 2 Si 0.018634 0.014327 0.003796 -0.006640 -0.034313 0.290474 3 C -0.009663 -0.069591 -0.019390 0.400810 0.383605 0.017378 4 C -0.050610 0.452292 0.396786 -0.056478 -0.018373 -0.008205 5 C 0.465199 -0.053545 -0.043526 0.020271 0.013561 -0.025329 6 H -0.040372 -0.008780 -0.000688 -0.000145 -0.000185 -0.000071 7 H 0.588370 0.007967 -0.007827 0.000819 -0.000241 -0.000643 8 H 0.007967 0.604322 -0.040245 0.007620 -0.010798 -0.000154 9 H -0.007827 -0.040245 0.605453 -0.011542 -0.000675 -0.000046 10 H 0.000819 0.007620 -0.011542 0.562915 -0.029993 -0.001543 11 H -0.000241 -0.010798 -0.000675 -0.029993 0.575234 0.000675 12 F -0.000643 -0.000154 -0.000046 -0.001543 0.000675 9.253226 13 C 0.000827 -0.001144 -0.001456 -0.001264 0.001439 -0.023515 14 C -0.000699 -0.000134 0.000351 -0.001721 0.002824 -0.020188 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000058 -0.000001 0.000030 0.001408 -0.003721 19 H 0.000001 0.000170 0.000022 0.000037 0.000431 0.002366 20 H -0.008455 -0.000143 -0.000179 0.000020 0.000007 -0.002611 21 H 0.007510 0.001011 -0.000135 -0.000136 -0.000176 0.000629 13 14 15 16 17 18 1 C -0.030246 0.043102 -0.001446 0.000495 -0.005013 -0.000489 2 Si 0.268075 -0.112809 -0.002844 0.007064 0.000101 -0.031472 3 C -0.077496 -0.003681 -0.000620 0.000728 -0.002003 -0.010926 4 C 0.071207 0.004136 -0.000459 0.000308 -0.000492 0.001038 5 C -0.017063 -0.016826 -0.000469 -0.000075 0.001967 0.001535 6 H -0.000990 -0.000145 0.000001 -0.000000 0.000007 0.000008 7 H 0.000827 -0.000699 0.000003 -0.000000 0.000006 0.000003 8 H -0.001144 -0.000134 0.000003 -0.000001 0.000010 0.000058 9 H -0.001456 0.000351 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001264 -0.001721 0.000006 0.000004 0.000001 0.000030 11 H 0.001439 0.002824 0.000005 -0.000015 0.000015 0.001408 12 F -0.023515 -0.020188 0.003296 -0.000234 -0.000508 -0.003721 13 C 5.538071 0.072635 -0.069322 -0.028753 -0.045783 0.413418 14 C 0.072635 5.339528 0.444965 0.396275 0.415623 -0.026757 15 H -0.069322 0.444965 0.547950 -0.031156 -0.031761 -0.005095 16 H -0.028753 0.396275 -0.031156 0.586883 -0.032751 -0.007437 17 H -0.045783 0.415623 -0.031761 -0.032751 0.577187 0.007488 18 H 0.413418 -0.026757 -0.005095 -0.007437 0.007488 0.572231 19 H 0.377893 -0.039653 0.007425 -0.007824 -0.005885 -0.035215 20 H -0.004149 0.001970 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009818 -0.002928 0.000087 -0.000100 0.000594 -0.000047 19 20 21 1 C -0.000884 0.396699 0.373820 2 Si 0.001358 -0.029222 -0.010384 3 C 0.007534 -0.001296 -0.014336 4 C -0.006357 0.014238 0.013274 5 C -0.001789 -0.015752 -0.035049 6 H 0.000032 -0.001307 -0.012379 7 H 0.000001 -0.008455 0.007510 8 H 0.000170 -0.000143 0.001011 9 H 0.000022 -0.000179 -0.000135 10 H 0.000037 0.000020 -0.000136 11 H 0.000431 0.000007 -0.000176 12 F 0.002366 -0.002611 0.000629 13 C 0.377893 -0.004149 0.009818 14 C -0.039653 0.001970 -0.002928 15 H 0.007425 0.000073 0.000087 16 H -0.007824 0.000009 -0.000100 17 H -0.005885 -0.000203 0.000594 18 H -0.035215 -0.000100 -0.000047 19 H 0.579654 0.000100 -0.000064 20 H 0.000100 0.560943 -0.031897 21 H -0.000064 -0.031897 0.578088 Mulliken charges: 1 1 C -0.717402 2 Si 1.662784 3 C -0.681658 4 C -0.183404 5 C -0.131826 6 H 0.100081 7 H 0.111565 8 H 0.105242 9 H 0.100253 10 H 0.132176 11 H 0.114598 12 F -0.530430 13 C -0.452201 14 C -0.495867 15 H 0.139359 16 H 0.116583 17 H 0.121400 18 H 0.124043 19 H 0.120649 20 H 0.121256 21 H 0.122801 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473345 2 Si 1.662784 3 C -0.434885 4 C 0.022090 5 C 0.079820 12 F -0.530430 13 C -0.207509 14 C -0.118526 APT charges: 1 1 C -0.294931 2 Si 1.581146 3 C -0.290344 4 C 0.116209 5 C 0.119725 6 H -0.058241 7 H -0.040666 8 H -0.044274 9 H -0.055930 10 H -0.019756 11 H -0.003437 12 F -0.695592 13 C -0.276779 14 C 0.091108 15 H -0.007614 16 H -0.046745 17 H -0.015196 18 H -0.026070 19 H -0.013837 20 H -0.008316 21 H -0.010458 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313705 2 Si 1.581146 3 C -0.313537 4 C 0.016005 5 C 0.020818 12 F -0.695592 13 C -0.316686 14 C 0.021552 Electronic spatial extent (au): = 1312.7777 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3845 Y= 0.5132 Z= -1.7719 Tot= 1.8844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2905 YY= -57.9046 ZZ= -60.6547 XY= 0.3213 XZ= -1.9347 YZ= 1.3177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3262 YY= 0.7120 ZZ= -2.0381 XY= 0.3213 XZ= -1.9347 YZ= 1.3177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1854 YYY= -6.3705 ZZZ= 4.9580 XYY= 2.1042 XXY= -3.1832 XXZ= 4.4213 XZZ= -1.2276 YZZ= 2.0796 YYZ= 3.0954 XYZ= 2.4232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.8605 YYYY= -363.2570 ZZZZ= -288.9426 XXXY= -7.7410 XXXZ= 4.0264 YYYX= -6.5971 YYYZ= -8.9617 ZZZX= 2.3585 ZZZY= -3.1959 XXYY= -256.2009 XXZZ= -242.1445 YYZZ= -107.1400 XXYZ= -5.1131 YYXZ= 1.6791 ZZXY= 1.2983 N-N= 4.849341546086D+02 E-N=-2.446216416150D+03 KE= 6.240381621260D+02 Exact polarizability: 108.140 0.876 88.475 -0.667 2.832 80.904 Approx polarizability: 132.923 -0.337 124.735 -0.252 0.495 122.109 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343847 -0.000958278 -0.000307134 2 14 0.000004230 0.000014966 0.000037161 3 6 0.000063060 -0.001150118 -0.000637030 4 6 -0.003463791 -0.002084461 0.002296815 5 6 0.001236789 -0.003389013 0.003461515 6 1 -0.002074572 0.002649938 -0.000978561 7 1 0.000815542 0.000711904 -0.002478903 8 1 0.000283500 0.000694654 -0.002152436 9 1 0.003185876 0.001355322 -0.000143549 10 1 0.000179757 0.000335500 -0.000469407 11 1 -0.000274138 0.000842508 0.001083327 12 9 0.000003392 0.000004259 -0.000008285 13 6 0.000039056 -0.000080143 0.000068177 14 6 -0.000081426 0.000080670 -0.000015750 15 1 0.000014061 -0.000011450 0.000053434 16 1 0.000046385 -0.000001769 -0.000036539 17 1 0.000020536 -0.000064389 0.000001104 18 1 -0.000024356 0.000066423 0.000001125 19 1 -0.000016435 0.000016229 -0.000072424 20 1 0.000220095 0.000580478 0.000871934 21 1 0.000166287 0.000386770 -0.000574574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463791 RMS 0.001197278 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 53 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9437370502 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000051 0.000146 -0.000094 Rot= 1.000000 0.000007 0.000020 0.000017 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034794151 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51324807D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.82D-07 4.62D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.38D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-13 4.99D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.23D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64788 -10.17178 -10.17110 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15305 -10.15230 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16479 -0.80775 -0.76043 Alpha occ. eigenvalues -- -0.71205 -0.65213 -0.62026 -0.57013 -0.51461 Alpha occ. eigenvalues -- -0.47230 -0.46731 -0.44920 -0.44091 -0.43058 Alpha occ. eigenvalues -- -0.41328 -0.40901 -0.39093 -0.37110 -0.36553 Alpha occ. eigenvalues -- -0.35561 -0.35474 -0.34010 -0.33075 -0.28826 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01396 0.01891 0.03331 Alpha virt. eigenvalues -- 0.03652 0.04071 0.05095 0.05545 0.05899 Alpha virt. eigenvalues -- 0.06268 0.07218 0.08215 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09911 0.10347 0.10761 0.11360 0.11581 Alpha virt. eigenvalues -- 0.11923 0.12464 0.12815 0.13474 0.14456 Alpha virt. eigenvalues -- 0.14663 0.15240 0.15682 0.16235 0.16384 Alpha virt. eigenvalues -- 0.17201 0.18171 0.20104 0.20554 0.20791 Alpha virt. eigenvalues -- 0.21167 0.22852 0.22945 0.24317 0.24957 Alpha virt. eigenvalues -- 0.25717 0.26245 0.26764 0.28079 0.29535 Alpha virt. eigenvalues -- 0.30333 0.30514 0.30927 0.32895 0.33441 Alpha virt. eigenvalues -- 0.33979 0.35532 0.36187 0.36942 0.37663 Alpha virt. eigenvalues -- 0.39800 0.41167 0.42068 0.42231 0.43496 Alpha virt. eigenvalues -- 0.44426 0.46197 0.46707 0.47225 0.48899 Alpha virt. eigenvalues -- 0.51201 0.51345 0.52132 0.54724 0.55190 Alpha virt. eigenvalues -- 0.55716 0.57295 0.58144 0.60244 0.60987 Alpha virt. eigenvalues -- 0.62154 0.62994 0.63646 0.63936 0.65080 Alpha virt. eigenvalues -- 0.66350 0.67073 0.67335 0.70564 0.70813 Alpha virt. eigenvalues -- 0.71937 0.72293 0.73401 0.74283 0.75108 Alpha virt. eigenvalues -- 0.75435 0.76388 0.77435 0.80287 0.80925 Alpha virt. eigenvalues -- 0.83232 0.85853 0.86586 0.88220 0.89274 Alpha virt. eigenvalues -- 0.92224 0.94079 0.95545 0.97475 0.98421 Alpha virt. eigenvalues -- 1.04017 1.05340 1.06672 1.08542 1.09033 Alpha virt. eigenvalues -- 1.13130 1.14717 1.15533 1.18228 1.18954 Alpha virt. eigenvalues -- 1.23320 1.23885 1.25448 1.27055 1.28447 Alpha virt. eigenvalues -- 1.29363 1.31079 1.32950 1.35477 1.36873 Alpha virt. eigenvalues -- 1.38136 1.38601 1.39952 1.43557 1.44065 Alpha virt. eigenvalues -- 1.46138 1.47690 1.48672 1.51036 1.52503 Alpha virt. eigenvalues -- 1.57124 1.65116 1.68274 1.69503 1.72984 Alpha virt. eigenvalues -- 1.73801 1.77987 1.80029 1.80506 1.82409 Alpha virt. eigenvalues -- 1.84284 1.86707 1.87335 1.88371 1.89809 Alpha virt. eigenvalues -- 1.91684 1.93567 1.98002 1.99898 2.02210 Alpha virt. eigenvalues -- 2.02893 2.07546 2.09189 2.11978 2.14096 Alpha virt. eigenvalues -- 2.16181 2.18078 2.19672 2.21591 2.22817 Alpha virt. eigenvalues -- 2.23698 2.25785 2.27120 2.28606 2.30819 Alpha virt. eigenvalues -- 2.32585 2.33624 2.35182 2.37567 2.38614 Alpha virt. eigenvalues -- 2.39575 2.42701 2.43701 2.46483 2.47367 Alpha virt. eigenvalues -- 2.51786 2.56431 2.57219 2.60879 2.64464 Alpha virt. eigenvalues -- 2.70415 2.73805 2.75513 2.76772 2.78193 Alpha virt. eigenvalues -- 2.80023 2.80930 2.81497 2.83468 2.84862 Alpha virt. eigenvalues -- 2.87114 2.90148 2.91163 2.98250 3.03583 Alpha virt. eigenvalues -- 3.12031 3.20668 3.21817 3.23699 3.26686 Alpha virt. eigenvalues -- 3.27696 3.28680 3.29503 3.32922 3.35909 Alpha virt. eigenvalues -- 3.40595 3.41919 3.44024 3.44691 3.47444 Alpha virt. eigenvalues -- 3.49569 3.51078 3.52612 3.54692 3.55469 Alpha virt. eigenvalues -- 3.55921 3.58776 3.60692 3.60859 3.63609 Alpha virt. eigenvalues -- 3.65353 3.65856 3.69926 3.72946 3.73949 Alpha virt. eigenvalues -- 3.80082 3.81723 3.85869 3.90897 3.93771 Alpha virt. eigenvalues -- 4.18923 4.19777 4.21118 4.23236 4.23783 Alpha virt. eigenvalues -- 4.27715 4.31215 4.39699 4.41651 4.42300 Alpha virt. eigenvalues -- 4.46366 5.97231 6.40389 6.43805 6.49435 Alpha virt. eigenvalues -- 9.10150 9.10295 9.23269 9.27069 9.46465 Alpha virt. eigenvalues -- 11.54714 11.66558 11.74042 23.85207 23.89548 Alpha virt. eigenvalues -- 23.96557 23.99520 24.01494 24.04310 66.89345 Alpha virt. eigenvalues -- 141.47464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761609 0.238729 0.013967 -0.053999 0.043041 -0.024950 2 Si 0.238729 11.529097 0.298166 -0.063148 -0.043027 0.001890 3 C 0.013967 0.298166 5.727621 0.093034 -0.066847 0.012376 4 C -0.053999 -0.063148 0.093034 5.300162 0.125662 -0.033564 5 C 0.043041 -0.043027 -0.066847 0.125662 5.382638 0.399950 6 H -0.024950 0.001890 0.012376 -0.033564 0.399950 0.609123 7 H -0.081106 0.018609 -0.009976 -0.048450 0.462535 -0.040243 8 H -0.007992 0.014293 -0.070459 0.454509 -0.055541 -0.008758 9 H 0.018505 0.003539 -0.018361 0.396022 -0.041711 -0.000709 10 H -0.015243 -0.006542 0.400809 -0.056085 0.020149 -0.000149 11 H 0.000944 -0.034112 0.383785 -0.018126 0.013641 -0.000186 12 F 0.049334 0.290460 0.017232 -0.008173 -0.025411 -0.000068 13 C -0.029862 0.267904 -0.077314 0.070841 -0.017192 -0.001005 14 C 0.042959 -0.112680 -0.003782 0.004114 -0.016725 -0.000159 15 H -0.001446 -0.002859 -0.000622 -0.000456 -0.000467 0.000001 16 H 0.000504 0.007065 0.000729 0.000305 -0.000077 -0.000000 17 H -0.005030 0.000125 -0.002000 -0.000487 0.001958 0.000007 18 H -0.000506 -0.031387 -0.010916 0.001029 0.001521 0.000008 19 H -0.000913 0.001322 0.007461 -0.006309 -0.001749 0.000031 20 H 0.396217 -0.029369 -0.001271 0.014064 -0.015575 -0.001330 21 H 0.374180 -0.010616 -0.014252 0.013483 -0.035843 -0.012357 7 8 9 10 11 12 1 C -0.081106 -0.007992 0.018505 -0.015243 0.000944 0.049334 2 Si 0.018609 0.014293 0.003539 -0.006542 -0.034112 0.290460 3 C -0.009976 -0.070459 -0.018361 0.400809 0.383785 0.017232 4 C -0.048450 0.454509 0.396022 -0.056085 -0.018126 -0.008173 5 C 0.462535 -0.055541 -0.041711 0.020149 0.013641 -0.025411 6 H -0.040243 -0.008758 -0.000709 -0.000149 -0.000186 -0.000068 7 H 0.587663 0.007965 -0.007841 0.000809 -0.000251 -0.000660 8 H 0.007965 0.604920 -0.040416 0.007607 -0.010812 -0.000154 9 H -0.007841 -0.040416 0.604458 -0.011537 -0.000663 -0.000045 10 H 0.000809 0.007607 -0.011537 0.563167 -0.030185 -0.001551 11 H -0.000251 -0.010812 -0.000663 -0.030185 0.575009 0.000664 12 F -0.000660 -0.000154 -0.000045 -0.001551 0.000664 9.253177 13 C 0.000852 -0.001112 -0.001450 -0.001254 0.001495 -0.023490 14 C -0.000685 -0.000109 0.000345 -0.001708 0.002822 -0.020185 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000009 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000028 0.001409 -0.003724 19 H 0.000000 0.000171 0.000022 0.000038 0.000434 0.002367 20 H -0.008446 -0.000136 -0.000177 0.000020 0.000007 -0.002590 21 H 0.007514 0.001013 -0.000133 -0.000136 -0.000177 0.000631 13 14 15 16 17 18 1 C -0.029862 0.042959 -0.001446 0.000504 -0.005030 -0.000506 2 Si 0.267904 -0.112680 -0.002859 0.007065 0.000125 -0.031387 3 C -0.077314 -0.003782 -0.000622 0.000729 -0.002000 -0.010916 4 C 0.070841 0.004114 -0.000456 0.000305 -0.000487 0.001029 5 C -0.017192 -0.016725 -0.000467 -0.000077 0.001958 0.001521 6 H -0.001005 -0.000159 0.000001 -0.000000 0.000007 0.000008 7 H 0.000852 -0.000685 0.000003 -0.000000 0.000006 0.000003 8 H -0.001112 -0.000109 0.000003 -0.000001 0.000009 0.000057 9 H -0.001450 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001254 -0.001708 0.000006 0.000004 0.000001 0.000028 11 H 0.001495 0.002822 0.000005 -0.000015 0.000015 0.001409 12 F -0.023490 -0.020185 0.003298 -0.000234 -0.000508 -0.003724 13 C 5.537746 0.072942 -0.069332 -0.028791 -0.045796 0.413395 14 C 0.072942 5.339320 0.444957 0.396282 0.415655 -0.026779 15 H -0.069332 0.444957 0.547995 -0.031154 -0.031761 -0.005094 16 H -0.028791 0.396282 -0.031154 0.586921 -0.032752 -0.007439 17 H -0.045796 0.415655 -0.031761 -0.032752 0.577093 0.007489 18 H 0.413395 -0.026779 -0.005094 -0.007439 0.007489 0.572265 19 H 0.377905 -0.039612 0.007423 -0.007825 -0.005882 -0.035212 20 H -0.004199 0.001973 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009826 -0.002901 0.000086 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000913 0.396217 0.374180 2 Si 0.001322 -0.029369 -0.010616 3 C 0.007461 -0.001271 -0.014252 4 C -0.006309 0.014064 0.013483 5 C -0.001749 -0.015575 -0.035843 6 H 0.000031 -0.001330 -0.012357 7 H 0.000000 -0.008446 0.007514 8 H 0.000171 -0.000136 0.001013 9 H 0.000022 -0.000177 -0.000133 10 H 0.000038 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000177 12 F 0.002367 -0.002590 0.000631 13 C 0.377905 -0.004199 0.009826 14 C -0.039612 0.001973 -0.002901 15 H 0.007423 0.000072 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005882 -0.000203 0.000593 18 H -0.035212 -0.000100 -0.000046 19 H 0.579598 0.000100 -0.000069 20 H 0.000100 0.561170 -0.031732 21 H -0.000069 -0.031732 0.577872 Mulliken charges: 1 1 C -0.718944 2 Si 1.662540 3 C -0.679380 4 C -0.184430 5 C -0.130931 6 H 0.100090 7 H 0.111698 8 H 0.104943 9 H 0.100154 10 H 0.131751 11 H 0.114297 12 F -0.530369 13 C -0.452108 14 C -0.496044 15 H 0.139339 16 H 0.116571 17 H 0.121466 18 H 0.123999 19 H 0.120699 20 H 0.121494 21 H 0.123164 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474286 2 Si 1.662540 3 C -0.433331 4 C 0.020667 5 C 0.080857 12 F -0.530369 13 C -0.207410 14 C -0.118668 APT charges: 1 1 C -0.293424 2 Si 1.581178 3 C -0.292038 4 C 0.114337 5 C 0.121223 6 H -0.060998 7 H -0.039192 8 H -0.045435 9 H -0.053048 10 H -0.019790 11 H -0.002393 12 F -0.695708 13 C -0.276849 14 C 0.091168 15 H -0.007660 16 H -0.046759 17 H -0.015144 18 H -0.026064 19 H -0.013836 20 H -0.009007 21 H -0.010561 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312992 2 Si 1.581178 3 C -0.314221 4 C 0.015854 5 C 0.021032 12 F -0.695708 13 C -0.316749 14 C 0.021606 Electronic spatial extent (au): = 1312.7293 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3908 Y= 0.4954 Z= -1.7618 Tot= 1.8714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2585 YY= -57.9206 ZZ= -60.6582 XY= 0.3688 XZ= -1.9569 YZ= 1.3312 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3539 YY= 0.6918 ZZ= -2.0458 XY= 0.3688 XZ= -1.9569 YZ= 1.3312 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9969 YYY= -6.5649 ZZZ= 5.0278 XYY= 2.1372 XXY= -3.3584 XXZ= 4.4636 XZZ= -1.2409 YZZ= 2.0359 YYZ= 3.0955 XYZ= 2.3877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.0100 YYYY= -363.5221 ZZZZ= -289.0128 XXXY= -7.0519 XXXZ= 3.9031 YYYX= -6.1504 YYYZ= -8.8724 ZZZX= 2.1797 ZZZY= -3.0929 XXYY= -256.2830 XXZZ= -242.0518 YYZZ= -107.1717 XXYZ= -5.0021 YYXZ= 1.6619 ZZXY= 1.4182 N-N= 4.849437370502D+02 E-N=-2.446237914011D+03 KE= 6.240411359631D+02 Exact polarizability: 108.013 0.682 88.545 -0.599 2.780 80.897 Approx polarizability: 132.775 -0.555 124.820 -0.167 0.427 122.097 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338598 0.000949303 0.000302489 2 14 -0.000003214 -0.000015683 -0.000037314 3 6 -0.000066854 0.001163717 0.000646893 4 6 0.003573356 0.002115582 -0.002248139 5 6 -0.001141332 0.003317718 -0.003501064 6 1 0.002003599 -0.002564824 0.000950462 7 1 -0.000839910 -0.000731130 0.002545433 8 1 -0.000279059 -0.000679543 0.002103758 9 1 -0.003296792 -0.001401888 0.000143660 10 1 -0.000180164 -0.000338221 0.000470608 11 1 0.000278618 -0.000853195 -0.001099065 12 9 -0.000003628 -0.000005019 0.000007634 13 6 -0.000039808 0.000080913 -0.000067635 14 6 0.000081349 -0.000079073 0.000017070 15 1 -0.000014360 0.000012109 -0.000052692 16 1 -0.000045998 0.000003723 0.000037075 17 1 -0.000021005 0.000065222 0.000000203 18 1 0.000024935 -0.000064973 -0.000001597 19 1 0.000016874 -0.000014719 0.000072196 20 1 -0.000219037 -0.000575579 -0.000861902 21 1 -0.000166169 -0.000384441 0.000571926 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573356 RMS 0.001200807 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 53 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9351542056 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000093 -0.000098 -0.000053 Rot= 1.000000 0.000015 -0.000012 0.000022 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034793642 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51790451D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.79D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 5.00D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10933 -24.64789 -10.17199 -10.17103 -10.16594 Alpha occ. eigenvalues -- -10.16097 -10.15285 -10.15261 -5.27934 -3.64012 Alpha occ. eigenvalues -- -3.63665 -3.63592 -1.16480 -0.80776 -0.76042 Alpha occ. eigenvalues -- -0.71206 -0.65211 -0.62025 -0.57009 -0.51463 Alpha occ. eigenvalues -- -0.47207 -0.46754 -0.44954 -0.44053 -0.43054 Alpha occ. eigenvalues -- -0.41335 -0.40884 -0.39068 -0.37119 -0.36567 Alpha occ. eigenvalues -- -0.35595 -0.35477 -0.34007 -0.33071 -0.28816 Alpha occ. eigenvalues -- -0.28374 Alpha virt. eigenvalues -- -0.00751 0.00503 0.01396 0.01889 0.03325 Alpha virt. eigenvalues -- 0.03654 0.04072 0.05091 0.05547 0.05890 Alpha virt. eigenvalues -- 0.06266 0.07212 0.08216 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09912 0.10343 0.10761 0.11365 0.11566 Alpha virt. eigenvalues -- 0.11920 0.12466 0.12825 0.13475 0.14434 Alpha virt. eigenvalues -- 0.14677 0.15242 0.15683 0.16234 0.16393 Alpha virt. eigenvalues -- 0.17212 0.18143 0.20089 0.20485 0.20805 Alpha virt. eigenvalues -- 0.21151 0.22850 0.22940 0.24348 0.24936 Alpha virt. eigenvalues -- 0.25732 0.26262 0.26772 0.28082 0.29522 Alpha virt. eigenvalues -- 0.30325 0.30514 0.30925 0.32900 0.33452 Alpha virt. eigenvalues -- 0.33969 0.35539 0.36196 0.36941 0.37662 Alpha virt. eigenvalues -- 0.39790 0.41174 0.42051 0.42226 0.43496 Alpha virt. eigenvalues -- 0.44427 0.46181 0.46696 0.47215 0.48893 Alpha virt. eigenvalues -- 0.51180 0.51341 0.52128 0.54712 0.55189 Alpha virt. eigenvalues -- 0.55713 0.57295 0.58146 0.60227 0.61007 Alpha virt. eigenvalues -- 0.62162 0.62968 0.63674 0.63857 0.65116 Alpha virt. eigenvalues -- 0.66312 0.67058 0.67313 0.70566 0.70845 Alpha virt. eigenvalues -- 0.71896 0.72297 0.73402 0.74247 0.75199 Alpha virt. eigenvalues -- 0.75427 0.76400 0.77445 0.80266 0.80941 Alpha virt. eigenvalues -- 0.83218 0.85844 0.86599 0.88218 0.89250 Alpha virt. eigenvalues -- 0.92237 0.94076 0.95532 0.97463 0.98422 Alpha virt. eigenvalues -- 1.03995 1.05339 1.06657 1.08563 1.09066 Alpha virt. eigenvalues -- 1.13116 1.14719 1.15530 1.18224 1.18944 Alpha virt. eigenvalues -- 1.23305 1.23880 1.25438 1.27041 1.28436 Alpha virt. eigenvalues -- 1.29365 1.31070 1.32943 1.35470 1.36877 Alpha virt. eigenvalues -- 1.38135 1.38575 1.39955 1.43549 1.44079 Alpha virt. eigenvalues -- 1.46132 1.47698 1.48674 1.51025 1.52507 Alpha virt. eigenvalues -- 1.57116 1.65088 1.68284 1.69476 1.73019 Alpha virt. eigenvalues -- 1.73872 1.77922 1.79961 1.80518 1.82427 Alpha virt. eigenvalues -- 1.84301 1.86679 1.87282 1.88335 1.89871 Alpha virt. eigenvalues -- 1.91623 1.93595 1.97979 1.99874 2.02045 Alpha virt. eigenvalues -- 2.02882 2.07567 2.09185 2.11938 2.14108 Alpha virt. eigenvalues -- 2.16214 2.18045 2.19517 2.21560 2.22946 Alpha virt. eigenvalues -- 2.23820 2.25832 2.27136 2.28521 2.30694 Alpha virt. eigenvalues -- 2.32515 2.33176 2.34998 2.37915 2.38752 Alpha virt. eigenvalues -- 2.39604 2.42725 2.43761 2.46332 2.47359 Alpha virt. eigenvalues -- 2.51798 2.56410 2.57222 2.60900 2.64435 Alpha virt. eigenvalues -- 2.70473 2.73787 2.75524 2.76746 2.78103 Alpha virt. eigenvalues -- 2.80030 2.80939 2.81535 2.83484 2.84820 Alpha virt. eigenvalues -- 2.87097 2.90114 2.91203 2.98225 3.03596 Alpha virt. eigenvalues -- 3.11923 3.20627 3.21806 3.23597 3.26818 Alpha virt. eigenvalues -- 3.27591 3.28759 3.29565 3.32905 3.35988 Alpha virt. eigenvalues -- 3.40594 3.41897 3.44020 3.44700 3.47387 Alpha virt. eigenvalues -- 3.49571 3.51101 3.52640 3.54734 3.55469 Alpha virt. eigenvalues -- 3.55935 3.58770 3.60677 3.60853 3.63599 Alpha virt. eigenvalues -- 3.65342 3.65860 3.69914 3.72940 3.73960 Alpha virt. eigenvalues -- 3.80086 3.81727 3.85844 3.90925 3.93699 Alpha virt. eigenvalues -- 4.18909 4.19564 4.21189 4.22543 4.24486 Alpha virt. eigenvalues -- 4.27799 4.31086 4.39682 4.41650 4.42207 Alpha virt. eigenvalues -- 4.46358 5.97222 6.40388 6.43804 6.49432 Alpha virt. eigenvalues -- 9.10148 9.10294 9.23268 9.27066 9.46464 Alpha virt. eigenvalues -- 11.54710 11.66560 11.74038 23.85176 23.89481 Alpha virt. eigenvalues -- 23.96524 23.99468 24.01445 24.04321 66.89342 Alpha virt. eigenvalues -- 141.47458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761246 0.238971 0.014143 -0.053538 0.041804 -0.024143 2 Si 0.238971 11.529127 0.297553 -0.063288 -0.042818 0.001736 3 C 0.014143 0.297553 5.729362 0.093102 -0.067260 0.012112 4 C -0.053538 -0.063288 0.093102 5.300683 0.125570 -0.032542 5 C 0.041804 -0.042818 -0.067260 0.125570 5.383499 0.399067 6 H -0.024143 0.001736 0.012112 -0.032542 0.399067 0.608618 7 H -0.081784 0.018629 -0.009787 -0.049613 0.463936 -0.040302 8 H -0.008234 0.014306 -0.070005 0.453356 -0.054522 -0.008770 9 H 0.018798 0.003671 -0.018904 0.396453 -0.042674 -0.000699 10 H -0.015230 -0.006630 0.400882 -0.056346 0.020226 -0.000147 11 H 0.000950 -0.034175 0.383670 -0.018195 0.013585 -0.000185 12 F 0.049186 0.290472 0.017282 -0.008184 -0.025371 -0.000070 13 C -0.030109 0.267703 -0.077360 0.070888 -0.016940 -0.000993 14 C 0.042978 -0.111858 -0.003504 0.004067 -0.016814 -0.000149 15 H -0.001482 -0.002853 -0.000625 -0.000456 -0.000469 0.000001 16 H 0.000527 0.007116 0.000729 0.000304 -0.000075 -0.000000 17 H -0.005068 0.000137 -0.001987 -0.000489 0.001961 0.000007 18 H -0.000482 -0.031638 -0.010956 0.001070 0.001525 0.000008 19 H -0.000908 0.001340 0.007499 -0.006333 -0.001791 0.000031 20 H 0.396489 -0.029343 -0.001276 0.014163 -0.015692 -0.001318 21 H 0.373908 -0.010434 -0.014266 0.013311 -0.035370 -0.012367 7 8 9 10 11 12 1 C -0.081784 -0.008234 0.018798 -0.015230 0.000950 0.049186 2 Si 0.018629 0.014306 0.003671 -0.006630 -0.034175 0.290472 3 C -0.009787 -0.070005 -0.018904 0.400882 0.383670 0.017282 4 C -0.049613 0.453356 0.396453 -0.056346 -0.018195 -0.008184 5 C 0.463936 -0.054522 -0.042674 0.020226 0.013585 -0.025371 6 H -0.040302 -0.008770 -0.000699 -0.000147 -0.000185 -0.000070 7 H 0.587998 0.007966 -0.007832 0.000813 -0.000245 -0.000651 8 H 0.007966 0.604611 -0.040330 0.007613 -0.010804 -0.000154 9 H -0.007832 -0.040330 0.604943 -0.011539 -0.000669 -0.000045 10 H 0.000813 0.007613 -0.011539 0.563043 -0.030091 -0.001546 11 H -0.000245 -0.010804 -0.000669 -0.030091 0.575074 0.000669 12 F -0.000651 -0.000154 -0.000045 -0.001546 0.000669 9.253146 13 C 0.000837 -0.001127 -0.001451 -0.001273 0.001476 -0.023449 14 C -0.000694 -0.000121 0.000348 -0.001707 0.002810 -0.020186 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000232 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000520 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003719 19 H 0.000001 0.000170 0.000022 0.000037 0.000433 0.002367 20 H -0.008451 -0.000140 -0.000178 0.000020 0.000007 -0.002596 21 H 0.007513 0.001013 -0.000134 -0.000136 -0.000176 0.000632 13 14 15 16 17 18 1 C -0.030109 0.042978 -0.001482 0.000527 -0.005068 -0.000482 2 Si 0.267703 -0.111858 -0.002853 0.007116 0.000137 -0.031638 3 C -0.077360 -0.003504 -0.000625 0.000729 -0.001987 -0.010956 4 C 0.070888 0.004067 -0.000456 0.000304 -0.000489 0.001070 5 C -0.016940 -0.016814 -0.000469 -0.000075 0.001961 0.001525 6 H -0.000993 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001127 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001451 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001273 -0.001707 0.000006 0.000004 0.000001 0.000029 11 H 0.001476 0.002810 0.000005 -0.000015 0.000015 0.001408 12 F -0.023449 -0.020186 0.003296 -0.000232 -0.000520 -0.003719 13 C 5.537384 0.073661 -0.069079 -0.029841 -0.044930 0.413671 14 C 0.073661 5.337356 0.444943 0.396624 0.415347 -0.026962 15 H -0.069079 0.444943 0.547784 -0.030989 -0.031898 -0.005098 16 H -0.029841 0.396624 -0.030989 0.587655 -0.032722 -0.007443 17 H -0.044930 0.415347 -0.031898 -0.032722 0.576494 0.007488 18 H 0.413671 -0.026962 -0.005098 -0.007443 0.007488 0.572219 19 H 0.377934 -0.039657 0.007421 -0.007815 -0.005894 -0.035170 20 H -0.004194 0.001995 0.000073 0.000008 -0.000201 -0.000100 21 H 0.009843 -0.002963 0.000087 -0.000100 0.000590 -0.000046 19 20 21 1 C -0.000908 0.396489 0.373908 2 Si 0.001340 -0.029343 -0.010434 3 C 0.007499 -0.001276 -0.014266 4 C -0.006333 0.014163 0.013311 5 C -0.001791 -0.015692 -0.035370 6 H 0.000031 -0.001318 -0.012367 7 H 0.000001 -0.008451 0.007513 8 H 0.000170 -0.000140 0.001013 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000176 12 F 0.002367 -0.002596 0.000632 13 C 0.377934 -0.004194 0.009843 14 C -0.039657 0.001995 -0.002963 15 H 0.007421 0.000073 0.000087 16 H -0.007815 0.000008 -0.000100 17 H -0.005894 -0.000201 0.000590 18 H -0.035170 -0.000100 -0.000046 19 H 0.579499 0.000100 -0.000065 20 H 0.000100 0.561078 -0.031818 21 H -0.000065 -0.031818 0.578023 Mulliken charges: 1 1 C -0.718022 2 Si 1.662274 3 C -0.680403 4 C -0.183979 5 C -0.131380 6 H 0.100106 7 H 0.111654 8 H 0.105101 9 H 0.100222 10 H 0.131970 11 H 0.114455 12 F -0.530325 13 C -0.452650 14 C -0.495513 15 H 0.139325 16 H 0.116265 17 H 0.121652 18 H 0.124136 19 H 0.120780 20 H 0.121376 21 H 0.122955 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473692 2 Si 1.662274 3 C -0.433978 4 C 0.021344 5 C 0.080380 12 F -0.530325 13 C -0.207734 14 C -0.118270 APT charges: 1 1 C -0.294242 2 Si 1.581381 3 C -0.291323 4 C 0.115231 5 C 0.120477 6 H -0.059607 7 H -0.039937 8 H -0.044833 9 H -0.054515 10 H -0.019838 11 H -0.002831 12 F -0.695665 13 C -0.276757 14 C 0.091737 15 H -0.007467 16 H -0.048479 17 H -0.014177 18 H -0.026190 19 H -0.013730 20 H -0.008746 21 H -0.010489 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313477 2 Si 1.581381 3 C -0.313992 4 C 0.015883 5 C 0.020933 12 F -0.695665 13 C -0.316676 14 C 0.021614 Electronic spatial extent (au): = 1312.8562 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3944 Y= 0.5092 Z= -1.7637 Tot= 1.8776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3128 YY= -57.9046 ZZ= -60.6586 XY= 0.3567 XZ= -1.9296 YZ= 1.3260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3125 YY= 0.7207 ZZ= -2.0332 XY= 0.3567 XZ= -1.9296 YZ= 1.3260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8623 YYY= -6.4309 ZZZ= 5.0127 XYY= 2.1296 XXY= -3.2384 XXZ= 4.5046 XZZ= -1.2561 YZZ= 2.0679 YYZ= 3.1024 XYZ= 2.4135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.7052 YYYY= -363.2396 ZZZZ= -289.0347 XXXY= -7.3248 XXXZ= 4.2852 YYYX= -6.2859 YYYZ= -8.9218 ZZZX= 2.3962 ZZZY= -3.1514 XXYY= -256.2326 XXZZ= -242.2122 YYZZ= -107.1383 XXYZ= -5.0243 YYXZ= 1.7198 ZZXY= 1.3767 N-N= 4.849351542056D+02 E-N=-2.446217290882D+03 KE= 6.240382719778D+02 Exact polarizability: 108.227 0.790 88.449 -0.709 2.807 80.918 Approx polarizability: 133.000 -0.412 124.680 -0.301 0.469 122.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016535 0.000039276 0.000245556 2 14 -0.000029218 -0.000048331 0.000016570 3 6 -0.000068342 0.000049242 0.000204639 4 6 -0.000064306 -0.000047092 0.000061952 5 6 -0.000011424 -0.000048073 0.000084899 6 1 -0.000018946 0.000024357 -0.000007789 7 1 0.000025894 0.000022290 -0.000076605 8 1 0.000007716 0.000019254 -0.000059558 9 1 0.000060070 0.000026063 -0.000002367 10 1 0.000035230 0.000062784 -0.000077401 11 1 0.000034618 -0.000105255 -0.000133056 12 9 0.000000053 0.000007506 -0.000002245 13 6 0.000407596 -0.001016680 0.000071903 14 6 0.004540001 -0.004149223 -0.003399656 15 1 0.000332322 -0.000281437 0.000703770 16 1 -0.003650878 0.000325457 0.002794488 17 1 -0.001222508 0.004100975 -0.000106982 18 1 -0.000355816 0.001033632 0.000029717 19 1 -0.000021564 0.000014810 -0.000104471 20 1 -0.000041303 -0.000101721 -0.000145360 21 1 0.000024270 0.000072167 -0.000098002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004540001 RMS 0.001210347 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 54 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9427155757 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000093 0.000098 0.000053 Rot= 1.000000 -0.000015 0.000012 -0.000022 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034793333 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51541602D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.59D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.86D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.32D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64785 -10.17195 -10.17096 -10.16601 Alpha occ. eigenvalues -- -10.16066 -10.15276 -10.15259 -5.27928 -3.64007 Alpha occ. eigenvalues -- -3.63659 -3.63587 -1.16475 -0.80772 -0.76047 Alpha occ. eigenvalues -- -0.71201 -0.65209 -0.62030 -0.57005 -0.51457 Alpha occ. eigenvalues -- -0.47206 -0.46748 -0.44896 -0.44129 -0.43051 Alpha occ. eigenvalues -- -0.41325 -0.40924 -0.39105 -0.37082 -0.36562 Alpha occ. eigenvalues -- -0.35533 -0.35465 -0.34010 -0.33067 -0.28840 Alpha occ. eigenvalues -- -0.28370 Alpha virt. eigenvalues -- -0.00746 0.00515 0.01397 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03659 0.04072 0.05096 0.05548 0.05899 Alpha virt. eigenvalues -- 0.06266 0.07224 0.08214 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09911 0.10350 0.10762 0.11358 0.11574 Alpha virt. eigenvalues -- 0.11927 0.12471 0.12820 0.13470 0.14442 Alpha virt. eigenvalues -- 0.14666 0.15237 0.15688 0.16228 0.16396 Alpha virt. eigenvalues -- 0.17183 0.18191 0.20069 0.20606 0.20807 Alpha virt. eigenvalues -- 0.21174 0.22860 0.22946 0.24354 0.24926 Alpha virt. eigenvalues -- 0.25685 0.26262 0.26747 0.28080 0.29527 Alpha virt. eigenvalues -- 0.30318 0.30513 0.30931 0.32897 0.33455 Alpha virt. eigenvalues -- 0.33968 0.35515 0.36187 0.36944 0.37654 Alpha virt. eigenvalues -- 0.39803 0.41180 0.42069 0.42244 0.43506 Alpha virt. eigenvalues -- 0.44423 0.46195 0.46724 0.47216 0.48913 Alpha virt. eigenvalues -- 0.51223 0.51350 0.52135 0.54728 0.55189 Alpha virt. eigenvalues -- 0.55737 0.57296 0.58155 0.60251 0.60963 Alpha virt. eigenvalues -- 0.62147 0.63027 0.63692 0.63865 0.65033 Alpha virt. eigenvalues -- 0.66374 0.67097 0.67328 0.70534 0.70849 Alpha virt. eigenvalues -- 0.71906 0.72298 0.73429 0.74238 0.75043 Alpha virt. eigenvalues -- 0.75460 0.76414 0.77445 0.80261 0.80924 Alpha virt. eigenvalues -- 0.83225 0.85841 0.86574 0.88240 0.89297 Alpha virt. eigenvalues -- 0.92246 0.94068 0.95537 0.97468 0.98426 Alpha virt. eigenvalues -- 1.04024 1.05341 1.06678 1.08564 1.09016 Alpha virt. eigenvalues -- 1.13132 1.14718 1.15524 1.18231 1.18955 Alpha virt. eigenvalues -- 1.23331 1.23903 1.25455 1.27081 1.28446 Alpha virt. eigenvalues -- 1.29371 1.31083 1.32951 1.35482 1.36876 Alpha virt. eigenvalues -- 1.38142 1.38574 1.39959 1.43563 1.44086 Alpha virt. eigenvalues -- 1.46135 1.47670 1.48681 1.51045 1.52509 Alpha virt. eigenvalues -- 1.57132 1.65132 1.68300 1.69489 1.72901 Alpha virt. eigenvalues -- 1.73700 1.77981 1.80086 1.80563 1.82429 Alpha virt. eigenvalues -- 1.84281 1.86704 1.87269 1.88406 1.89881 Alpha virt. eigenvalues -- 1.91739 1.93533 1.98069 1.99893 2.02090 Alpha virt. eigenvalues -- 2.02934 2.07638 2.09227 2.12060 2.14051 Alpha virt. eigenvalues -- 2.16073 2.18158 2.19841 2.21533 2.22720 Alpha virt. eigenvalues -- 2.23594 2.25683 2.27162 2.28626 2.30691 Alpha virt. eigenvalues -- 2.32621 2.34134 2.35032 2.37211 2.38593 Alpha virt. eigenvalues -- 2.39601 2.42675 2.43635 2.46674 2.47261 Alpha virt. eigenvalues -- 2.51825 2.56417 2.57172 2.60899 2.64493 Alpha virt. eigenvalues -- 2.70336 2.73801 2.75564 2.76807 2.78112 Alpha virt. eigenvalues -- 2.79995 2.80953 2.81549 2.83479 2.84843 Alpha virt. eigenvalues -- 2.87126 2.90126 2.91215 2.98225 3.03605 Alpha virt. eigenvalues -- 3.12135 3.20664 3.21808 3.23824 3.26737 Alpha virt. eigenvalues -- 3.27667 3.28570 3.29387 3.32925 3.35956 Alpha virt. eigenvalues -- 3.40587 3.41871 3.44018 3.44761 3.47434 Alpha virt. eigenvalues -- 3.49561 3.51057 3.52563 3.54706 3.55490 Alpha virt. eigenvalues -- 3.55895 3.58782 3.60682 3.60853 3.63607 Alpha virt. eigenvalues -- 3.65354 3.65865 3.69924 3.72954 3.73953 Alpha virt. eigenvalues -- 3.80086 3.81737 3.85889 3.90928 3.93792 Alpha virt. eigenvalues -- 4.18869 4.19749 4.20971 4.22995 4.24320 Alpha virt. eigenvalues -- 4.27814 4.31103 4.39669 4.41643 4.42214 Alpha virt. eigenvalues -- 4.46362 5.97233 6.40393 6.43809 6.49438 Alpha virt. eigenvalues -- 9.10155 9.10299 9.23272 9.27071 9.46468 Alpha virt. eigenvalues -- 11.54715 11.66559 11.74042 23.85189 23.89591 Alpha virt. eigenvalues -- 23.96530 23.99491 24.01520 24.04331 66.89346 Alpha virt. eigenvalues -- 141.47462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761004 0.238492 0.014188 -0.053883 0.042683 -0.024250 2 Si 0.238492 11.529453 0.297878 -0.063244 -0.042825 0.001740 3 C 0.014188 0.297878 5.729848 0.092497 -0.066701 0.012205 4 C -0.053883 -0.063244 0.092497 5.301495 0.125120 -0.032686 5 C 0.042683 -0.042825 -0.066701 0.125120 5.382819 0.399230 6 H -0.024250 0.001740 0.012205 -0.032686 0.399230 0.608661 7 H -0.081721 0.018616 -0.009847 -0.049459 0.463800 -0.040316 8 H -0.008239 0.014314 -0.070044 0.453440 -0.054573 -0.008768 9 H 0.018750 0.003664 -0.018859 0.396375 -0.042568 -0.000699 10 H -0.015258 -0.006550 0.400739 -0.056222 0.020193 -0.000147 11 H 0.000960 -0.034251 0.383719 -0.018301 0.013616 -0.000186 12 F 0.049301 0.290463 0.017327 -0.008192 -0.025371 -0.000069 13 C -0.029994 0.268262 -0.077442 0.071155 -0.017316 -0.001002 14 C 0.043076 -0.113620 -0.003961 0.004183 -0.016733 -0.000154 15 H -0.001409 -0.002853 -0.000617 -0.000459 -0.000466 0.000001 16 H 0.000472 0.007018 0.000730 0.000309 -0.000078 -0.000000 17 H -0.004981 0.000101 -0.002016 -0.000490 0.001966 0.000007 18 H -0.000512 -0.031221 -0.010887 0.000998 0.001531 0.000008 19 H -0.000888 0.001338 0.007495 -0.006332 -0.001746 0.000031 20 H 0.396430 -0.029250 -0.001291 0.014139 -0.015635 -0.001318 21 H 0.374090 -0.010563 -0.014322 0.013444 -0.035526 -0.012369 7 8 9 10 11 12 1 C -0.081721 -0.008239 0.018750 -0.015258 0.000960 0.049301 2 Si 0.018616 0.014314 0.003664 -0.006550 -0.034251 0.290463 3 C -0.009847 -0.070044 -0.018859 0.400739 0.383719 0.017327 4 C -0.049459 0.453440 0.396375 -0.056222 -0.018301 -0.008192 5 C 0.463800 -0.054573 -0.042568 0.020193 0.013616 -0.025371 6 H -0.040316 -0.008768 -0.000699 -0.000147 -0.000186 -0.000069 7 H 0.588030 0.007966 -0.007836 0.000815 -0.000246 -0.000652 8 H 0.007966 0.604631 -0.040333 0.007614 -0.010807 -0.000154 9 H -0.007836 -0.040333 0.604955 -0.011540 -0.000669 -0.000045 10 H 0.000815 0.007614 -0.011540 0.563041 -0.030087 -0.001548 11 H -0.000246 -0.010807 -0.000669 -0.030087 0.575167 0.000670 12 F -0.000652 -0.000154 -0.000045 -0.001548 0.000670 9.253258 13 C 0.000843 -0.001129 -0.001455 -0.001246 0.001459 -0.023556 14 C -0.000690 -0.000122 0.000348 -0.001722 0.002837 -0.020187 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003299 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000236 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000496 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003726 19 H 0.000000 0.000171 0.000022 0.000037 0.000433 0.002366 20 H -0.008450 -0.000139 -0.000178 0.000020 0.000007 -0.002604 21 H 0.007511 0.001011 -0.000134 -0.000136 -0.000177 0.000629 13 14 15 16 17 18 1 C -0.029994 0.043076 -0.001409 0.000472 -0.004981 -0.000512 2 Si 0.268262 -0.113620 -0.002853 0.007018 0.000101 -0.031221 3 C -0.077442 -0.003961 -0.000617 0.000730 -0.002016 -0.010887 4 C 0.071155 0.004183 -0.000459 0.000309 -0.000490 0.000998 5 C -0.017316 -0.016733 -0.000466 -0.000078 0.001966 0.001531 6 H -0.001002 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000843 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001129 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001246 -0.001722 0.000006 0.000004 0.000001 0.000029 11 H 0.001459 0.002837 0.000005 -0.000015 0.000015 0.001409 12 F -0.023556 -0.020187 0.003299 -0.000236 -0.000496 -0.003726 13 C 5.538393 0.071961 -0.069582 -0.027685 -0.046630 0.413143 14 C 0.071961 5.341359 0.445000 0.395905 0.415901 -0.026573 15 H -0.069582 0.445000 0.548156 -0.031321 -0.031623 -0.005091 16 H -0.027685 0.395905 -0.031321 0.586174 -0.032775 -0.007434 17 H -0.046630 0.415901 -0.031623 -0.032775 0.577815 0.007488 18 H 0.413143 -0.026573 -0.005091 -0.007434 0.007488 0.572275 19 H 0.377867 -0.039607 0.007426 -0.007834 -0.005873 -0.035257 20 H -0.004153 0.001949 0.000072 0.000009 -0.000205 -0.000100 21 H 0.009801 -0.002866 0.000085 -0.000101 0.000597 -0.000046 19 20 21 1 C -0.000888 0.396430 0.374090 2 Si 0.001338 -0.029250 -0.010563 3 C 0.007495 -0.001291 -0.014322 4 C -0.006332 0.014139 0.013444 5 C -0.001746 -0.015635 -0.035526 6 H 0.000031 -0.001318 -0.012369 7 H 0.000000 -0.008450 0.007511 8 H 0.000171 -0.000139 0.001011 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002366 -0.002604 0.000629 13 C 0.377867 -0.004153 0.009801 14 C -0.039607 0.001949 -0.002866 15 H 0.007426 0.000072 0.000085 16 H -0.007834 0.000009 -0.000101 17 H -0.005873 -0.000205 0.000597 18 H -0.035257 -0.000100 -0.000046 19 H 0.579750 0.000100 -0.000068 20 H 0.000100 0.561034 -0.031812 21 H -0.000068 -0.031812 0.577939 Mulliken charges: 1 1 C -0.718309 2 Si 1.663037 3 C -0.680638 4 C -0.183887 5 C -0.131419 6 H 0.100081 7 H 0.111622 8 H 0.105091 9 H 0.100202 10 H 0.131956 11 H 0.114444 12 F -0.530475 13 C -0.451692 14 C -0.496283 15 H 0.139364 16 H 0.116860 17 H 0.121182 18 H 0.123907 19 H 0.120570 20 H 0.121377 21 H 0.123009 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473923 2 Si 1.663037 3 C -0.434238 4 C 0.021407 5 C 0.080284 12 F -0.530475 13 C -0.207215 14 C -0.118877 APT charges: 1 1 C -0.294106 2 Si 1.580946 3 C -0.291052 4 C 0.115296 5 C 0.120449 6 H -0.059617 7 H -0.039915 8 H -0.044871 9 H -0.054449 10 H -0.019713 11 H -0.002998 12 F -0.695635 13 C -0.276898 14 C 0.090594 15 H -0.007804 16 H -0.045056 17 H -0.016184 18 H -0.025938 19 H -0.013939 20 H -0.008577 21 H -0.010533 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313216 2 Si 1.580946 3 C -0.313763 4 C 0.015976 5 C 0.020917 12 F -0.695635 13 C -0.316775 14 C 0.021550 Electronic spatial extent (au): = 1312.6509 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3814 Y= 0.4992 Z= -1.7700 Tot= 1.8782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2362 YY= -57.9207 ZZ= -60.6542 XY= 0.3327 XZ= -1.9615 YZ= 1.3232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3675 YY= 0.6830 ZZ= -2.0505 XY= 0.3327 XZ= -1.9615 YZ= 1.3232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3106 YYY= -6.5047 ZZZ= 4.9732 XYY= 2.1102 XXY= -3.3044 XXZ= 4.3817 XZZ= -1.2134 YZZ= 2.0473 YYZ= 3.0888 XYZ= 2.3978 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.1718 YYYY= -363.5406 ZZZZ= -288.9199 XXXY= -7.4773 XXXZ= 3.6544 YYYX= -6.4655 YYYZ= -8.9114 ZZZX= 2.1442 ZZZY= -3.1367 XXYY= -256.2520 XXZZ= -241.9843 YYZZ= -107.1736 XXYZ= -5.0880 YYXZ= 1.6221 ZZXY= 1.3388 N-N= 4.849427155757D+02 E-N=-2.446237009793D+03 KE= 6.240410310206D+02 Exact polarizability: 107.927 0.768 88.572 -0.558 2.805 80.882 Approx polarizability: 132.698 -0.480 124.876 -0.119 0.453 122.078 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017093 -0.000040873 -0.000245467 2 14 0.000029096 0.000048310 -0.000016032 3 6 0.000068864 -0.000048681 -0.000206530 4 6 0.000065209 0.000046717 -0.000061490 5 6 0.000010337 0.000047415 -0.000084786 6 1 0.000018625 -0.000025775 0.000008449 7 1 -0.000026085 -0.000023973 0.000076060 8 1 -0.000007276 -0.000018897 0.000058585 9 1 -0.000060109 -0.000027263 0.000001291 10 1 -0.000034616 -0.000064121 0.000076389 11 1 -0.000033618 0.000105188 0.000131376 12 9 0.000000005 -0.000008377 0.000001645 13 6 -0.000408360 0.001030383 -0.000071360 14 6 -0.004674983 0.003996669 0.003530495 15 1 -0.000329165 0.000279823 -0.000699198 16 1 0.003822343 -0.000331934 -0.002921343 17 1 0.001178944 -0.003938532 0.000101753 18 1 0.000360115 -0.001042261 -0.000030061 19 1 0.000022072 -0.000013237 0.000104299 20 1 0.000040574 0.000101283 0.000147138 21 1 -0.000024877 -0.000071865 0.000098787 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674983 RMS 0.001220454 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 54 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9158630679 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000055 -0.000021 -0.000134 Rot= 1.000000 -0.000027 0.000015 -0.000003 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034794031 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52291740D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.46D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.41D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 5.04D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64791 -10.17207 -10.17104 -10.16598 Alpha occ. eigenvalues -- -10.16083 -10.15307 -10.15290 -5.27934 -3.64012 Alpha occ. eigenvalues -- -3.63665 -3.63592 -1.16482 -0.80777 -0.76043 Alpha occ. eigenvalues -- -0.71187 -0.65199 -0.62022 -0.57004 -0.51449 Alpha occ. eigenvalues -- -0.47212 -0.46724 -0.44923 -0.44091 -0.43042 Alpha occ. eigenvalues -- -0.41340 -0.40906 -0.39089 -0.37094 -0.36567 Alpha occ. eigenvalues -- -0.35554 -0.35472 -0.33993 -0.33066 -0.28832 Alpha occ. eigenvalues -- -0.28376 Alpha virt. eigenvalues -- -0.00755 0.00509 0.01401 0.01888 0.03324 Alpha virt. eigenvalues -- 0.03648 0.04077 0.05094 0.05545 0.05881 Alpha virt. eigenvalues -- 0.06261 0.07216 0.08213 0.08559 0.08834 Alpha virt. eigenvalues -- 0.09910 0.10345 0.10748 0.11367 0.11569 Alpha virt. eigenvalues -- 0.11919 0.12459 0.12819 0.13463 0.14435 Alpha virt. eigenvalues -- 0.14671 0.15235 0.15685 0.16228 0.16398 Alpha virt. eigenvalues -- 0.17186 0.18155 0.20070 0.20545 0.20807 Alpha virt. eigenvalues -- 0.21147 0.22856 0.22924 0.24346 0.24910 Alpha virt. eigenvalues -- 0.25710 0.26243 0.26747 0.28087 0.29540 Alpha virt. eigenvalues -- 0.30328 0.30514 0.30922 0.32902 0.33445 Alpha virt. eigenvalues -- 0.33970 0.35516 0.36186 0.36945 0.37649 Alpha virt. eigenvalues -- 0.39800 0.41176 0.42055 0.42239 0.43493 Alpha virt. eigenvalues -- 0.44415 0.46174 0.46705 0.47213 0.48892 Alpha virt. eigenvalues -- 0.51199 0.51363 0.52150 0.54704 0.55187 Alpha virt. eigenvalues -- 0.55720 0.57296 0.58143 0.60223 0.60965 Alpha virt. eigenvalues -- 0.62158 0.62991 0.63667 0.63849 0.64984 Alpha virt. eigenvalues -- 0.66312 0.67080 0.67292 0.70494 0.70848 Alpha virt. eigenvalues -- 0.71908 0.72265 0.73423 0.74243 0.75121 Alpha virt. eigenvalues -- 0.75426 0.76405 0.77447 0.80263 0.80939 Alpha virt. eigenvalues -- 0.83222 0.85842 0.86597 0.88228 0.89274 Alpha virt. eigenvalues -- 0.92230 0.94072 0.95564 0.97465 0.98414 Alpha virt. eigenvalues -- 1.04000 1.05329 1.06632 1.08550 1.09040 Alpha virt. eigenvalues -- 1.13134 1.14712 1.15520 1.18231 1.18947 Alpha virt. eigenvalues -- 1.23314 1.23894 1.25423 1.27060 1.28445 Alpha virt. eigenvalues -- 1.29358 1.31075 1.32929 1.35469 1.36864 Alpha virt. eigenvalues -- 1.38138 1.38583 1.39954 1.43548 1.44085 Alpha virt. eigenvalues -- 1.46133 1.47669 1.48669 1.51019 1.52499 Alpha virt. eigenvalues -- 1.57116 1.65087 1.68248 1.69419 1.72928 Alpha virt. eigenvalues -- 1.73772 1.77932 1.80026 1.80478 1.82438 Alpha virt. eigenvalues -- 1.84275 1.86771 1.87204 1.88354 1.89799 Alpha virt. eigenvalues -- 1.91667 1.93550 1.97975 1.99791 2.02008 Alpha virt. eigenvalues -- 2.02876 2.07586 2.09201 2.12017 2.13999 Alpha virt. eigenvalues -- 2.16126 2.18056 2.19701 2.21534 2.22771 Alpha virt. eigenvalues -- 2.23645 2.25646 2.27039 2.28552 2.30595 Alpha virt. eigenvalues -- 2.32523 2.33619 2.34802 2.37576 2.38473 Alpha virt. eigenvalues -- 2.39629 2.42666 2.43729 2.46476 2.47274 Alpha virt. eigenvalues -- 2.51741 2.56352 2.57131 2.60875 2.64465 Alpha virt. eigenvalues -- 2.70414 2.73799 2.75510 2.76742 2.78099 Alpha virt. eigenvalues -- 2.80012 2.80923 2.81555 2.83499 2.84836 Alpha virt. eigenvalues -- 2.87080 2.90117 2.91281 2.98194 3.03620 Alpha virt. eigenvalues -- 3.12010 3.20604 3.21627 3.23702 3.26738 Alpha virt. eigenvalues -- 3.27664 3.28662 3.29471 3.33028 3.35963 Alpha virt. eigenvalues -- 3.40598 3.41883 3.44016 3.44766 3.47421 Alpha virt. eigenvalues -- 3.49559 3.51051 3.52615 3.54718 3.55500 Alpha virt. eigenvalues -- 3.55911 3.58771 3.60666 3.60840 3.63608 Alpha virt. eigenvalues -- 3.65326 3.65870 3.69916 3.72985 3.73976 Alpha virt. eigenvalues -- 3.80142 3.81711 3.85798 3.90883 3.93701 Alpha virt. eigenvalues -- 4.18800 4.19589 4.21044 4.23202 4.23783 Alpha virt. eigenvalues -- 4.27642 4.31048 4.39627 4.41601 4.42119 Alpha virt. eigenvalues -- 4.46304 5.97225 6.40385 6.43803 6.49432 Alpha virt. eigenvalues -- 9.10147 9.10292 9.23266 9.27066 9.46461 Alpha virt. eigenvalues -- 11.54713 11.66557 11.74040 23.85090 23.89501 Alpha virt. eigenvalues -- 23.96419 23.99325 24.01438 24.04182 66.89339 Alpha virt. eigenvalues -- 141.47456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761473 0.238897 0.014140 -0.054164 0.042532 -0.024260 2 Si 0.238897 11.529868 0.296291 -0.062788 -0.043205 0.001737 3 C 0.014140 0.296291 5.731014 0.093982 -0.067006 0.012217 4 C -0.054164 -0.062788 0.093982 5.300762 0.125125 -0.032652 5 C 0.042532 -0.043205 -0.067006 0.125125 5.383533 0.399169 6 H -0.024260 0.001737 0.012217 -0.032652 0.399169 0.608623 7 H -0.081599 0.018592 -0.009840 -0.049362 0.463601 -0.040299 8 H -0.008114 0.014344 -0.070589 0.454125 -0.054955 -0.008766 9 H 0.018696 0.003661 -0.018739 0.396243 -0.042463 -0.000700 10 H -0.015256 -0.006113 0.399805 -0.055478 0.020108 -0.000149 11 H 0.000879 -0.034798 0.384182 -0.019399 0.013874 -0.000187 12 F 0.049224 0.290369 0.017326 -0.008206 -0.025298 -0.000070 13 C -0.030542 0.268169 -0.076823 0.070781 -0.016988 -0.000996 14 C 0.043045 -0.112791 -0.003621 0.004120 -0.016781 -0.000154 15 H -0.001437 -0.002864 -0.000619 -0.000457 -0.000471 0.000001 16 H 0.000499 0.007071 0.000729 0.000305 -0.000074 -0.000000 17 H -0.005027 0.000118 -0.002000 -0.000487 0.001960 0.000007 18 H -0.000490 -0.031448 -0.010896 0.001037 0.001523 0.000008 19 H -0.000861 0.001271 0.007524 -0.006321 -0.001786 0.000031 20 H 0.396444 -0.029417 -0.001281 0.014173 -0.015724 -0.001319 21 H 0.374016 -0.010502 -0.014350 0.013418 -0.035480 -0.012363 7 8 9 10 11 12 1 C -0.081599 -0.008114 0.018696 -0.015256 0.000879 0.049224 2 Si 0.018592 0.014344 0.003661 -0.006113 -0.034798 0.290369 3 C -0.009840 -0.070589 -0.018739 0.399805 0.384182 0.017326 4 C -0.049362 0.454125 0.396243 -0.055478 -0.019399 -0.008206 5 C 0.463601 -0.054955 -0.042463 0.020108 0.013874 -0.025298 6 H -0.040299 -0.008766 -0.000700 -0.000149 -0.000187 -0.000070 7 H 0.588019 0.007962 -0.007834 0.000805 -0.000248 -0.000654 8 H 0.007962 0.604569 -0.040314 0.007612 -0.010814 -0.000155 9 H -0.007834 -0.040314 0.604842 -0.011524 -0.000680 -0.000045 10 H 0.000805 0.007612 -0.011524 0.562688 -0.029908 -0.001577 11 H -0.000248 -0.010814 -0.000680 -0.029908 0.575594 0.000697 12 F -0.000654 -0.000155 -0.000045 -0.001577 0.000697 9.253260 13 C 0.000842 -0.001103 -0.001452 -0.001217 0.001348 -0.023494 14 C -0.000690 -0.000116 0.000347 -0.001719 0.002819 -0.020208 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000028 0.001408 -0.003719 19 H 0.000001 0.000169 0.000022 0.000037 0.000432 0.002364 20 H -0.008455 -0.000140 -0.000178 0.000020 0.000006 -0.002591 21 H 0.007511 0.001010 -0.000133 -0.000138 -0.000176 0.000627 13 14 15 16 17 18 1 C -0.030542 0.043045 -0.001437 0.000499 -0.005027 -0.000490 2 Si 0.268169 -0.112791 -0.002864 0.007071 0.000118 -0.031448 3 C -0.076823 -0.003621 -0.000619 0.000729 -0.002000 -0.010896 4 C 0.070781 0.004120 -0.000457 0.000305 -0.000487 0.001037 5 C -0.016988 -0.016781 -0.000471 -0.000074 0.001960 0.001523 6 H -0.000996 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000842 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001103 -0.000116 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001217 -0.001719 0.000006 0.000004 0.000001 0.000028 11 H 0.001348 0.002819 0.000005 -0.000015 0.000015 0.001408 12 F -0.023494 -0.020208 0.003296 -0.000234 -0.000508 -0.003719 13 C 5.537834 0.072884 -0.069323 -0.028801 -0.045725 0.413451 14 C 0.072884 5.339406 0.444953 0.396289 0.415597 -0.026831 15 H -0.069323 0.444953 0.547998 -0.031149 -0.031767 -0.005094 16 H -0.028801 0.396289 -0.031149 0.586909 -0.032753 -0.007438 17 H -0.045725 0.415597 -0.031767 -0.032753 0.577119 0.007487 18 H 0.413451 -0.026831 -0.005094 -0.007438 0.007487 0.572194 19 H 0.377946 -0.039656 0.007421 -0.007825 -0.005885 -0.035197 20 H -0.004167 0.001982 0.000072 0.000009 -0.000204 -0.000100 21 H 0.009849 -0.002904 0.000086 -0.000100 0.000593 -0.000047 19 20 21 1 C -0.000861 0.396444 0.374016 2 Si 0.001271 -0.029417 -0.010502 3 C 0.007524 -0.001281 -0.014350 4 C -0.006321 0.014173 0.013418 5 C -0.001786 -0.015724 -0.035480 6 H 0.000031 -0.001319 -0.012363 7 H 0.000001 -0.008455 0.007511 8 H 0.000169 -0.000140 0.001010 9 H 0.000022 -0.000178 -0.000133 10 H 0.000037 0.000020 -0.000138 11 H 0.000432 0.000006 -0.000176 12 F 0.002364 -0.002591 0.000627 13 C 0.377946 -0.004167 0.009849 14 C -0.039656 0.001982 -0.002904 15 H 0.007421 0.000072 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005885 -0.000204 0.000593 18 H -0.035197 -0.000100 -0.000047 19 H 0.579537 0.000100 -0.000067 20 H 0.000100 0.561107 -0.031794 21 H -0.000067 -0.031794 0.577905 Mulliken charges: 1 1 C -0.718094 2 Si 1.663539 3 C -0.681445 4 C -0.184756 5 C -0.131197 6 H 0.100122 7 H 0.111637 8 H 0.105207 9 H 0.100252 10 H 0.131962 11 H 0.114967 12 F -0.530403 13 C -0.452474 14 C -0.495972 15 H 0.139335 16 H 0.116577 17 H 0.121444 18 H 0.124063 19 H 0.120742 20 H 0.121457 21 H 0.123036 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473601 2 Si 1.663539 3 C -0.434516 4 C 0.020703 5 C 0.080563 12 F -0.530403 13 C -0.207670 14 C -0.118615 APT charges: 1 1 C -0.294016 2 Si 1.581294 3 C -0.289578 4 C 0.115139 5 C 0.120156 6 H -0.059738 7 H -0.039827 8 H -0.044960 9 H -0.054335 10 H -0.019172 11 H -0.004867 12 F -0.695843 13 C -0.276634 14 C 0.091196 15 H -0.007666 16 H -0.046749 17 H -0.015127 18 H -0.026065 19 H -0.013853 20 H -0.008859 21 H -0.010497 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313372 2 Si 1.581294 3 C -0.313617 4 C 0.015844 5 C 0.020591 12 F -0.695843 13 C -0.316552 14 C 0.021653 Electronic spatial extent (au): = 1312.8248 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3902 Y= 0.5063 Z= -1.7610 Tot= 1.8734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2695 YY= -57.9234 ZZ= -60.6657 XY= 0.3459 XZ= -1.9536 YZ= 1.3150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3500 YY= 0.6961 ZZ= -2.0462 XY= 0.3459 XZ= -1.9536 YZ= 1.3150 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0517 YYY= -6.4324 ZZZ= 5.0434 XYY= 2.1266 XXY= -3.2669 XXZ= 4.4654 XZZ= -1.2255 YZZ= 2.0688 YYZ= 3.1214 XYZ= 2.4140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3039 YYYY= -363.5872 ZZZZ= -289.1419 XXXY= -7.3676 XXXZ= 3.8980 YYYX= -6.3745 YYYZ= -9.0496 ZZZX= 2.2034 ZZZY= -3.2542 XXYY= -256.2630 XXZZ= -242.1264 YYZZ= -107.2052 XXYZ= -5.1085 YYXZ= 1.6374 ZZXY= 1.3544 N-N= 4.849158630679D+02 E-N=-2.446174465417D+03 KE= 6.240319811824D+02 Exact polarizability: 108.057 0.739 88.582 -0.622 2.920 80.974 Approx polarizability: 132.832 -0.506 124.868 -0.211 0.622 122.224 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115391 0.000304500 0.000584900 2 14 0.000101415 0.000025065 -0.000077027 3 6 0.001900205 -0.001793502 -0.006235312 4 6 0.000641934 0.000548038 -0.001011164 5 6 -0.000039181 0.000226061 -0.000246760 6 1 0.000104233 -0.000144214 0.000050545 7 1 -0.000068484 -0.000055075 0.000217280 8 1 -0.000130322 -0.000324599 0.000957328 9 1 -0.000543593 -0.000231494 0.000014950 10 1 -0.000885827 -0.001667153 0.002023114 11 1 -0.001050517 0.003412117 0.004291934 12 9 -0.000011695 -0.000010962 0.000006962 13 6 0.000013025 -0.000069775 -0.000033214 14 6 0.000154043 -0.000209239 0.000043851 15 1 -0.000026073 0.000022281 -0.000099302 16 1 -0.000075123 0.000004166 0.000060199 17 1 -0.000055732 0.000186911 0.000000030 18 1 -0.000033771 0.000084535 0.000000741 19 1 0.000007118 -0.000012736 0.000038703 20 1 -0.000134109 -0.000355986 -0.000516809 21 1 0.000017064 0.000061060 -0.000070950 ------------------------------------------------------------------- Cartesian Forces: Max 0.006235312 RMS 0.001187810 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 55 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9620241196 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000055 0.000021 0.000134 Rot= 1.000000 0.000027 -0.000015 0.000003 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034792430 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51068965D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.37D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.15D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.56D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 5.00D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64783 -10.17188 -10.17095 -10.16598 Alpha occ. eigenvalues -- -10.16080 -10.15270 -10.15212 -5.27929 -3.64007 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16473 -0.80772 -0.76045 Alpha occ. eigenvalues -- -0.71221 -0.65222 -0.62031 -0.57010 -0.51472 Alpha occ. eigenvalues -- -0.47203 -0.46777 -0.44925 -0.44090 -0.43062 Alpha occ. eigenvalues -- -0.41320 -0.40902 -0.39085 -0.37107 -0.36563 Alpha occ. eigenvalues -- -0.35574 -0.35471 -0.34024 -0.33070 -0.28824 Alpha occ. eigenvalues -- -0.28368 Alpha virt. eigenvalues -- -0.00743 0.00508 0.01392 0.01892 0.03327 Alpha virt. eigenvalues -- 0.03666 0.04067 0.05094 0.05551 0.05906 Alpha virt. eigenvalues -- 0.06270 0.07220 0.08216 0.08568 0.08832 Alpha virt. eigenvalues -- 0.09913 0.10348 0.10775 0.11357 0.11570 Alpha virt. eigenvalues -- 0.11928 0.12477 0.12827 0.13482 0.14441 Alpha virt. eigenvalues -- 0.14673 0.15244 0.15687 0.16235 0.16391 Alpha virt. eigenvalues -- 0.17208 0.18181 0.20089 0.20549 0.20804 Alpha virt. eigenvalues -- 0.21174 0.22854 0.22958 0.24354 0.24951 Alpha virt. eigenvalues -- 0.25706 0.26282 0.26773 0.28076 0.29508 Alpha virt. eigenvalues -- 0.30317 0.30513 0.30934 0.32896 0.33462 Alpha virt. eigenvalues -- 0.33968 0.35537 0.36197 0.36939 0.37667 Alpha virt. eigenvalues -- 0.39794 0.41178 0.42067 0.42230 0.43509 Alpha virt. eigenvalues -- 0.44436 0.46203 0.46714 0.47217 0.48914 Alpha virt. eigenvalues -- 0.51205 0.51327 0.52114 0.54737 0.55191 Alpha virt. eigenvalues -- 0.55730 0.57295 0.58158 0.60255 0.61014 Alpha virt. eigenvalues -- 0.62147 0.63002 0.63695 0.63869 0.65159 Alpha virt. eigenvalues -- 0.66376 0.67071 0.67349 0.70611 0.70844 Alpha virt. eigenvalues -- 0.71890 0.72343 0.73407 0.74246 0.75115 Alpha virt. eigenvalues -- 0.75463 0.76410 0.77443 0.80266 0.80927 Alpha virt. eigenvalues -- 0.83221 0.85844 0.86576 0.88229 0.89272 Alpha virt. eigenvalues -- 0.92253 0.94071 0.95506 0.97465 0.98434 Alpha virt. eigenvalues -- 1.04019 1.05351 1.06701 1.08579 1.09040 Alpha virt. eigenvalues -- 1.13114 1.14725 1.15534 1.18225 1.18952 Alpha virt. eigenvalues -- 1.23323 1.23888 1.25471 1.27062 1.28438 Alpha virt. eigenvalues -- 1.29379 1.31079 1.32964 1.35482 1.36889 Alpha virt. eigenvalues -- 1.38140 1.38566 1.39960 1.43565 1.44079 Alpha virt. eigenvalues -- 1.46134 1.47699 1.48685 1.51052 1.52518 Alpha virt. eigenvalues -- 1.57133 1.65133 1.68333 1.69546 1.72998 Alpha virt. eigenvalues -- 1.73794 1.77973 1.80021 1.80601 1.82417 Alpha virt. eigenvalues -- 1.84305 1.86612 1.87339 1.88388 1.89954 Alpha virt. eigenvalues -- 1.91696 1.93577 1.98069 1.99975 2.02136 Alpha virt. eigenvalues -- 2.02941 2.07622 2.09214 2.11987 2.14159 Alpha virt. eigenvalues -- 2.16171 2.18149 2.19661 2.21548 2.22927 Alpha virt. eigenvalues -- 2.23740 2.25856 2.27256 2.28606 2.30774 Alpha virt. eigenvalues -- 2.32631 2.33668 2.35238 2.37584 2.38790 Alpha virt. eigenvalues -- 2.39609 2.42738 2.43679 2.46540 2.47329 Alpha virt. eigenvalues -- 2.51898 2.56479 2.57267 2.60927 2.64472 Alpha virt. eigenvalues -- 2.70413 2.73781 2.75579 2.76809 2.78114 Alpha virt. eigenvalues -- 2.80011 2.80969 2.81524 2.83462 2.84826 Alpha virt. eigenvalues -- 2.87146 2.90115 2.91136 2.98251 3.03578 Alpha virt. eigenvalues -- 3.12050 3.20680 3.21997 3.23711 3.26823 Alpha virt. eigenvalues -- 3.27605 3.28682 3.29445 3.32803 3.35981 Alpha virt. eigenvalues -- 3.40586 3.41884 3.44021 3.44695 3.47396 Alpha virt. eigenvalues -- 3.49573 3.51105 3.52588 3.54722 3.55458 Alpha virt. eigenvalues -- 3.55921 3.58780 3.60683 3.60875 3.63598 Alpha virt. eigenvalues -- 3.65371 3.65854 3.69923 3.72904 3.73938 Alpha virt. eigenvalues -- 3.80021 3.81741 3.85936 3.90969 3.93786 Alpha virt. eigenvalues -- 4.18990 4.19842 4.21256 4.23280 4.23812 Alpha virt. eigenvalues -- 4.27966 4.31122 4.39734 4.41672 4.42343 Alpha virt. eigenvalues -- 4.46428 5.97230 6.40396 6.43810 6.49438 Alpha virt. eigenvalues -- 9.10156 9.10300 9.23274 9.27072 9.46471 Alpha virt. eigenvalues -- 11.54711 11.66562 11.74039 23.85276 23.89565 Alpha virt. eigenvalues -- 23.96635 23.99639 24.01512 24.04483 66.89349 Alpha virt. eigenvalues -- 141.47465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760763 0.238590 0.014193 -0.053258 0.041947 -0.024134 2 Si 0.238590 11.528652 0.299159 -0.063740 -0.042444 0.001739 3 C 0.014193 0.299159 5.728137 0.091565 -0.066947 0.012100 4 C -0.053258 -0.063740 0.091565 5.301455 0.125559 -0.032579 5 C 0.041947 -0.042444 -0.066947 0.125559 5.382803 0.399131 6 H -0.024134 0.001739 0.012100 -0.032579 0.399131 0.608656 7 H -0.081903 0.018652 -0.009791 -0.049710 0.464133 -0.040318 8 H -0.008355 0.014273 -0.069452 0.452666 -0.054141 -0.008772 9 H 0.018854 0.003673 -0.019023 0.396586 -0.042780 -0.000697 10 H -0.015231 -0.007067 0.401831 -0.057091 0.020308 -0.000145 11 H 0.001024 -0.033594 0.383145 -0.017063 0.013331 -0.000184 12 F 0.049261 0.290571 0.017282 -0.008171 -0.025442 -0.000069 13 C -0.029568 0.267818 -0.077999 0.071269 -0.017266 -0.001000 14 C 0.043017 -0.112702 -0.003844 0.004132 -0.016768 -0.000150 15 H -0.001454 -0.002839 -0.000623 -0.000459 -0.000464 0.000001 16 H 0.000500 0.007057 0.000729 0.000309 -0.000078 -0.000000 17 H -0.005016 0.000109 -0.002003 -0.000491 0.001965 0.000007 18 H -0.000505 -0.031411 -0.010945 0.001030 0.001533 0.000008 19 H -0.000935 0.001406 0.007472 -0.006345 -0.001751 0.000031 20 H 0.396473 -0.029175 -0.001286 0.014129 -0.015601 -0.001318 21 H 0.373986 -0.010497 -0.014237 0.013338 -0.035419 -0.012373 7 8 9 10 11 12 1 C -0.081903 -0.008355 0.018854 -0.015231 0.001024 0.049261 2 Si 0.018652 0.014273 0.003673 -0.007067 -0.033594 0.290571 3 C -0.009791 -0.069452 -0.019023 0.401831 0.383145 0.017282 4 C -0.049710 0.452666 0.396586 -0.057091 -0.017063 -0.008171 5 C 0.464133 -0.054141 -0.042780 0.020308 0.013331 -0.025442 6 H -0.040318 -0.008772 -0.000697 -0.000145 -0.000184 -0.000069 7 H 0.588008 0.007971 -0.007834 0.000822 -0.000244 -0.000648 8 H 0.007971 0.604668 -0.040348 0.007615 -0.010797 -0.000153 9 H -0.007834 -0.040348 0.605055 -0.011556 -0.000657 -0.000045 10 H 0.000822 0.007615 -0.011556 0.563401 -0.030269 -0.001517 11 H -0.000244 -0.010797 -0.000657 -0.030269 0.574697 0.000641 12 F -0.000648 -0.000153 -0.000045 -0.001517 0.000641 9.253141 13 C 0.000838 -0.001153 -0.001455 -0.001302 0.001589 -0.023511 14 C -0.000694 -0.000127 0.000349 -0.001710 0.002829 -0.020165 15 H 0.000003 0.000003 0.000000 0.000006 0.000006 0.003299 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000058 -0.000001 0.000030 0.001410 -0.003726 19 H 0.000000 0.000172 0.000022 0.000038 0.000434 0.002369 20 H -0.008446 -0.000139 -0.000178 0.000020 0.000007 -0.002610 21 H 0.007513 0.001015 -0.000135 -0.000134 -0.000177 0.000633 13 14 15 16 17 18 1 C -0.029568 0.043017 -0.001454 0.000500 -0.005016 -0.000505 2 Si 0.267818 -0.112702 -0.002839 0.007057 0.000109 -0.031411 3 C -0.077999 -0.003844 -0.000623 0.000729 -0.002003 -0.010945 4 C 0.071269 0.004132 -0.000459 0.000309 -0.000491 0.001030 5 C -0.017266 -0.016768 -0.000464 -0.000078 0.001965 0.001533 6 H -0.001000 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000838 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001153 -0.000127 0.000003 -0.000001 0.000010 0.000058 9 H -0.001455 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001302 -0.001710 0.000006 0.000004 0.000001 0.000030 11 H 0.001589 0.002829 0.000006 -0.000015 0.000015 0.001410 12 F -0.023511 -0.020165 0.003299 -0.000234 -0.000508 -0.003726 13 C 5.537971 0.072699 -0.069329 -0.028745 -0.045854 0.413362 14 C 0.072699 5.339439 0.444968 0.396270 0.415680 -0.026705 15 H -0.069329 0.444968 0.547947 -0.031161 -0.031755 -0.005096 16 H -0.028745 0.396270 -0.031161 0.586895 -0.032749 -0.007439 17 H -0.045854 0.415680 -0.031755 -0.032749 0.577163 0.007489 18 H 0.413362 -0.026705 -0.005096 -0.007439 0.007489 0.572301 19 H 0.377854 -0.039609 0.007426 -0.007824 -0.005883 -0.035229 20 H -0.004181 0.001960 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009796 -0.002926 0.000087 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000935 0.396473 0.373986 2 Si 0.001406 -0.029175 -0.010497 3 C 0.007472 -0.001286 -0.014237 4 C -0.006345 0.014129 0.013338 5 C -0.001751 -0.015601 -0.035419 6 H 0.000031 -0.001318 -0.012373 7 H 0.000000 -0.008446 0.007513 8 H 0.000172 -0.000139 0.001015 9 H 0.000022 -0.000178 -0.000135 10 H 0.000038 0.000020 -0.000134 11 H 0.000434 0.000007 -0.000177 12 F 0.002369 -0.002610 0.000633 13 C 0.377854 -0.004181 0.009796 14 C -0.039609 0.001960 -0.002926 15 H 0.007426 0.000073 0.000087 16 H -0.007824 0.000009 -0.000100 17 H -0.005883 -0.000202 0.000594 18 H -0.035229 -0.000100 -0.000046 19 H 0.579714 0.000100 -0.000066 20 H 0.000100 0.561006 -0.031836 21 H -0.000066 -0.031836 0.578057 Mulliken charges: 1 1 C -0.718250 2 Si 1.661770 3 C -0.679463 4 C -0.183129 5 C -0.131606 6 H 0.100065 7 H 0.111639 8 H 0.104987 9 H 0.100172 10 H 0.131945 11 H 0.113873 12 F -0.530397 13 C -0.451832 14 C -0.495943 15 H 0.139362 16 H 0.116577 17 H 0.121422 18 H 0.123980 19 H 0.120606 20 H 0.121295 21 H 0.122928 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474027 2 Si 1.661770 3 C -0.433646 4 C 0.022030 5 C 0.080099 12 F -0.530397 13 C -0.207246 14 C -0.118582 APT charges: 1 1 C -0.294330 2 Si 1.581027 3 C -0.292764 4 C 0.115376 5 C 0.120773 6 H -0.059486 7 H -0.040023 8 H -0.044741 9 H -0.054627 10 H -0.020389 11 H -0.000991 12 F -0.695456 13 C -0.276993 14 C 0.091081 15 H -0.007608 16 H -0.046755 17 H -0.015214 18 H -0.026068 19 H -0.013820 20 H -0.008465 21 H -0.010526 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313321 2 Si 1.581027 3 C -0.314144 4 C 0.016008 5 C 0.021263 12 F -0.695456 13 C -0.316882 14 C 0.021505 Electronic spatial extent (au): = 1312.6817 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3853 Y= 0.5026 Z= -1.7727 Tot= 1.8824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2782 YY= -57.9023 ZZ= -60.6471 XY= 0.3438 XZ= -1.9379 YZ= 1.3337 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3310 YY= 0.7070 ZZ= -2.0379 XY= 0.3438 XZ= -1.9379 YZ= 1.3337 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1256 YYY= -6.5008 ZZZ= 4.9425 XYY= 2.1145 XXY= -3.2738 XXZ= 4.4191 XZZ= -1.2435 YZZ= 2.0471 YYZ= 3.0702 XYZ= 2.3970 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5468 YYYY= -363.1965 ZZZZ= -288.8135 XXXY= -7.4284 XXXZ= 4.0336 YYYX= -6.3764 YYYZ= -8.7863 ZZZX= 2.3353 ZZZY= -3.0354 XXYY= -256.2188 XXZZ= -242.0678 YYZZ= -107.1072 XXYZ= -5.0064 YYXZ= 1.7029 ZZXY= 1.3615 N-N= 4.849620241196D+02 E-N=-2.446279893511D+03 KE= 6.240473225281D+02 Exact polarizability: 108.094 0.819 88.440 -0.644 2.693 80.827 Approx polarizability: 132.863 -0.386 124.688 -0.209 0.302 121.983 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116889 -0.000308216 -0.000587565 2 14 -0.000099584 -0.000025988 0.000075974 3 6 -0.001938721 0.002037091 0.006415782 4 6 -0.000638223 -0.000552867 0.001020308 5 6 0.000038936 -0.000226938 0.000246940 6 1 -0.000104857 0.000142842 -0.000050108 7 1 0.000068169 0.000053347 -0.000217485 8 1 0.000132131 0.000327833 -0.000967282 9 1 0.000540572 0.000229020 -0.000016246 10 1 0.000864502 0.001618904 -0.001972797 11 1 0.001110065 -0.003604391 -0.004525877 12 9 0.000011240 0.000010124 -0.000007591 13 6 -0.000013730 0.000070478 0.000033666 14 6 -0.000154154 0.000210574 -0.000042540 15 1 0.000025809 -0.000021628 0.000100127 16 1 0.000075554 -0.000002218 -0.000059704 17 1 0.000055189 -0.000185755 0.000001286 18 1 0.000034286 -0.000083066 -0.000001230 19 1 -0.000006685 0.000014198 -0.000038852 20 1 0.000134080 0.000357478 0.000521425 21 1 -0.000017691 -0.000060821 0.000071769 ------------------------------------------------------------------- Cartesian Forces: Max 0.006415782 RMS 0.001230833 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 55 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9651886256 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000002 -0.000037 -0.000153 Rot= 1.000000 0.000028 0.000012 0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034792094 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51791968D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.46D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.15D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.82D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.39D-10 1.72D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 4.83D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64789 -10.17194 -10.17089 -10.16597 Alpha occ. eigenvalues -- -10.16080 -10.15260 -10.15219 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63588 -1.16480 -0.80773 -0.76042 Alpha occ. eigenvalues -- -0.71223 -0.65223 -0.62031 -0.57014 -0.51465 Alpha occ. eigenvalues -- -0.47244 -0.46752 -0.44922 -0.44090 -0.43046 Alpha occ. eigenvalues -- -0.41345 -0.40904 -0.39083 -0.37111 -0.36570 Alpha occ. eigenvalues -- -0.35563 -0.35476 -0.34017 -0.33074 -0.28826 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00747 0.00511 0.01398 0.01892 0.03318 Alpha virt. eigenvalues -- 0.03673 0.04079 0.05098 0.05555 0.05893 Alpha virt. eigenvalues -- 0.06265 0.07216 0.08223 0.08565 0.08836 Alpha virt. eigenvalues -- 0.09916 0.10349 0.10759 0.11366 0.11570 Alpha virt. eigenvalues -- 0.11932 0.12467 0.12825 0.13475 0.14453 Alpha virt. eigenvalues -- 0.14675 0.15229 0.15693 0.16234 0.16400 Alpha virt. eigenvalues -- 0.17197 0.18169 0.20098 0.20555 0.20805 Alpha virt. eigenvalues -- 0.21192 0.22860 0.22951 0.24346 0.24936 Alpha virt. eigenvalues -- 0.25736 0.26264 0.26757 0.28079 0.29539 Alpha virt. eigenvalues -- 0.30327 0.30519 0.30926 0.32915 0.33450 Alpha virt. eigenvalues -- 0.33983 0.35524 0.36191 0.36943 0.37643 Alpha virt. eigenvalues -- 0.39803 0.41173 0.42060 0.42234 0.43502 Alpha virt. eigenvalues -- 0.44429 0.46199 0.46718 0.47206 0.48905 Alpha virt. eigenvalues -- 0.51210 0.51342 0.52129 0.54719 0.55195 Alpha virt. eigenvalues -- 0.55728 0.57297 0.58167 0.60228 0.60997 Alpha virt. eigenvalues -- 0.62177 0.63009 0.63724 0.63887 0.65061 Alpha virt. eigenvalues -- 0.66400 0.67107 0.67331 0.70567 0.70867 Alpha virt. eigenvalues -- 0.71924 0.72301 0.73473 0.74259 0.75121 Alpha virt. eigenvalues -- 0.75447 0.76388 0.77457 0.80275 0.80934 Alpha virt. eigenvalues -- 0.83210 0.85845 0.86585 0.88233 0.89275 Alpha virt. eigenvalues -- 0.92233 0.94070 0.95547 0.97464 0.98434 Alpha virt. eigenvalues -- 1.04021 1.05343 1.06687 1.08570 1.09040 Alpha virt. eigenvalues -- 1.13124 1.14715 1.15531 1.18224 1.18971 Alpha virt. eigenvalues -- 1.23322 1.23890 1.25466 1.27060 1.28450 Alpha virt. eigenvalues -- 1.29365 1.31080 1.32953 1.35489 1.36877 Alpha virt. eigenvalues -- 1.38131 1.38567 1.39967 1.43557 1.44088 Alpha virt. eigenvalues -- 1.46136 1.47685 1.48685 1.51036 1.52511 Alpha virt. eigenvalues -- 1.57136 1.65107 1.68383 1.69535 1.72956 Alpha virt. eigenvalues -- 1.73789 1.77981 1.80022 1.80585 1.82437 Alpha virt. eigenvalues -- 1.84321 1.86725 1.87243 1.88412 1.89906 Alpha virt. eigenvalues -- 1.91749 1.93574 1.98116 1.99875 2.02087 Alpha virt. eigenvalues -- 2.03073 2.07638 2.09217 2.11993 2.14129 Alpha virt. eigenvalues -- 2.16171 2.18118 2.19696 2.21554 2.22828 Alpha virt. eigenvalues -- 2.23786 2.25816 2.27172 2.28814 2.30783 Alpha virt. eigenvalues -- 2.32594 2.33718 2.35079 2.37591 2.38858 Alpha virt. eigenvalues -- 2.39605 2.42701 2.43765 2.46484 2.47346 Alpha virt. eigenvalues -- 2.51881 2.56506 2.57245 2.60983 2.64474 Alpha virt. eigenvalues -- 2.70415 2.73797 2.75547 2.76797 2.78122 Alpha virt. eigenvalues -- 2.80025 2.80953 2.81541 2.83492 2.84821 Alpha virt. eigenvalues -- 2.87152 2.90068 2.91187 2.98258 3.03585 Alpha virt. eigenvalues -- 3.12029 3.20669 3.21946 3.23703 3.26714 Alpha virt. eigenvalues -- 3.27640 3.28701 3.29494 3.32886 3.35984 Alpha virt. eigenvalues -- 3.40578 3.41865 3.44014 3.44719 3.47413 Alpha virt. eigenvalues -- 3.49559 3.51069 3.52616 3.54707 3.55554 Alpha virt. eigenvalues -- 3.55900 3.58751 3.60681 3.60845 3.63641 Alpha virt. eigenvalues -- 3.65334 3.65891 3.69925 3.72894 3.73908 Alpha virt. eigenvalues -- 3.80025 3.81748 3.85859 3.91069 3.93769 Alpha virt. eigenvalues -- 4.19054 4.19721 4.21339 4.23297 4.23772 Alpha virt. eigenvalues -- 4.28004 4.31132 4.39811 4.41701 4.42252 Alpha virt. eigenvalues -- 4.46427 5.97230 6.40389 6.43804 6.49436 Alpha virt. eigenvalues -- 9.10150 9.10294 9.23272 9.27068 9.46466 Alpha virt. eigenvalues -- 11.54710 11.66561 11.74042 23.85301 23.89533 Alpha virt. eigenvalues -- 23.96622 23.99630 24.01475 24.04573 66.89344 Alpha virt. eigenvalues -- 141.47465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.757023 0.239026 0.014583 -0.053902 0.042727 -0.024318 2 Si 0.239026 11.529265 0.297532 -0.062680 -0.043264 0.001731 3 C 0.014583 0.297532 5.729865 0.092524 -0.066772 0.012234 4 C -0.053902 -0.062680 0.092524 5.300751 0.125687 -0.032708 5 C 0.042727 -0.043264 -0.066772 0.125687 5.382103 0.399264 6 H -0.024318 0.001731 0.012234 -0.032708 0.399264 0.608724 7 H -0.081324 0.018578 -0.009877 -0.049187 0.463288 -0.040318 8 H -0.008282 0.014349 -0.070189 0.453680 -0.054679 -0.008767 9 H 0.018642 0.003677 -0.018862 0.396404 -0.042474 -0.000700 10 H -0.015276 -0.006506 0.400631 -0.056146 0.020205 -0.000148 11 H 0.000930 -0.034259 0.383763 -0.018350 0.013621 -0.000186 12 F 0.049255 0.290321 0.017340 -0.008180 -0.025427 -0.000070 13 C -0.029323 0.267901 -0.077668 0.071011 -0.017141 -0.000999 14 C 0.042688 -0.112657 -0.003630 0.004079 -0.016679 -0.000153 15 H -0.001444 -0.002860 -0.000624 -0.000456 -0.000470 0.000001 16 H 0.000500 0.007052 0.000728 0.000307 -0.000075 -0.000000 17 H -0.005023 0.000159 -0.001997 -0.000492 0.001957 0.000007 18 H -0.000517 -0.031400 -0.010908 0.001035 0.001523 0.000008 19 H -0.000889 0.001262 0.007504 -0.006331 -0.001768 0.000031 20 H 0.396391 -0.028324 -0.001305 0.013946 -0.014954 -0.001310 21 H 0.374983 -0.010691 -0.014332 0.013438 -0.036115 -0.012367 7 8 9 10 11 12 1 C -0.081324 -0.008282 0.018642 -0.015276 0.000930 0.049255 2 Si 0.018578 0.014349 0.003677 -0.006506 -0.034259 0.290321 3 C -0.009877 -0.070189 -0.018862 0.400631 0.383763 0.017340 4 C -0.049187 0.453680 0.396404 -0.056146 -0.018350 -0.008180 5 C 0.463288 -0.054679 -0.042474 0.020205 0.013621 -0.025427 6 H -0.040318 -0.008767 -0.000700 -0.000148 -0.000186 -0.000070 7 H 0.588047 0.007969 -0.007839 0.000815 -0.000246 -0.000649 8 H 0.007969 0.604609 -0.040337 0.007614 -0.010804 -0.000154 9 H -0.007839 -0.040337 0.604941 -0.011543 -0.000671 -0.000045 10 H 0.000815 0.007614 -0.011543 0.563061 -0.030080 -0.001555 11 H -0.000246 -0.010804 -0.000671 -0.030080 0.575151 0.000669 12 F -0.000649 -0.000154 -0.000045 -0.001555 0.000669 9.253292 13 C 0.000833 -0.001125 -0.001453 -0.001243 0.001489 -0.023459 14 C -0.000689 -0.000122 0.000347 -0.001717 0.002818 -0.020152 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000028 0.001408 -0.003722 19 H 0.000001 0.000171 0.000022 0.000037 0.000432 0.002364 20 H -0.008432 -0.000134 -0.000175 0.000023 0.000007 -0.002695 21 H 0.007511 0.001021 -0.000132 -0.000135 -0.000174 0.000644 13 14 15 16 17 18 1 C -0.029323 0.042688 -0.001444 0.000500 -0.005023 -0.000517 2 Si 0.267901 -0.112657 -0.002860 0.007052 0.000159 -0.031400 3 C -0.077668 -0.003630 -0.000624 0.000728 -0.001997 -0.010908 4 C 0.071011 0.004079 -0.000456 0.000307 -0.000492 0.001035 5 C -0.017141 -0.016679 -0.000470 -0.000075 0.001957 0.001523 6 H -0.000999 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000833 -0.000689 0.000003 -0.000000 0.000006 0.000003 8 H -0.001125 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001243 -0.001717 0.000006 0.000004 0.000001 0.000028 11 H 0.001489 0.002818 0.000005 -0.000015 0.000015 0.001408 12 F -0.023459 -0.020152 0.003296 -0.000234 -0.000509 -0.003722 13 C 5.537741 0.072807 -0.069398 -0.028762 -0.045751 0.413440 14 C 0.072807 5.339385 0.445006 0.396275 0.415597 -0.026835 15 H -0.069398 0.445006 0.548035 -0.031143 -0.031776 -0.005095 16 H -0.028762 0.396275 -0.031143 0.586898 -0.032755 -0.007437 17 H -0.045751 0.415597 -0.031776 -0.032755 0.577113 0.007490 18 H 0.413440 -0.026835 -0.005095 -0.007437 0.007490 0.572265 19 H 0.377900 -0.039575 0.007423 -0.007824 -0.005885 -0.035211 20 H -0.004121 0.001936 0.000074 0.000008 -0.000199 -0.000100 21 H 0.009691 -0.002882 0.000086 -0.000100 0.000595 -0.000044 19 20 21 1 C -0.000889 0.396391 0.374983 2 Si 0.001262 -0.028324 -0.010691 3 C 0.007504 -0.001305 -0.014332 4 C -0.006331 0.013946 0.013438 5 C -0.001768 -0.014954 -0.036115 6 H 0.000031 -0.001310 -0.012367 7 H 0.000001 -0.008432 0.007511 8 H 0.000171 -0.000134 0.001021 9 H 0.000022 -0.000175 -0.000132 10 H 0.000037 0.000023 -0.000135 11 H 0.000432 0.000007 -0.000174 12 F 0.002364 -0.002695 0.000644 13 C 0.377900 -0.004121 0.009691 14 C -0.039575 0.001936 -0.002882 15 H 0.007423 0.000074 0.000086 16 H -0.007824 0.000008 -0.000100 17 H -0.005885 -0.000199 0.000595 18 H -0.035211 -0.000100 -0.000044 19 H 0.579598 0.000101 -0.000070 20 H 0.000101 0.560615 -0.032011 21 H -0.000070 -0.032011 0.578314 Mulliken charges: 1 1 C -0.716450 2 Si 1.661786 3 C -0.680541 4 C -0.184429 5 C -0.130557 6 H 0.100043 7 H 0.111507 8 H 0.105110 9 H 0.100196 10 H 0.131922 11 H 0.114476 12 F -0.530331 13 C -0.452371 14 C -0.495848 15 H 0.139326 16 H 0.116576 17 H 0.121436 18 H 0.124013 19 H 0.120708 20 H 0.120657 21 H 0.122770 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473022 2 Si 1.661786 3 C -0.434143 4 C 0.020878 5 C 0.080993 12 F -0.530331 13 C -0.207651 14 C -0.118510 APT charges: 1 1 C -0.295781 2 Si 1.581307 3 C -0.291049 4 C 0.115577 5 C 0.120526 6 H -0.059705 7 H -0.039819 8 H -0.044950 9 H -0.054353 10 H -0.019696 11 H -0.003044 12 F -0.696040 13 C -0.276759 14 C 0.091183 15 H -0.007713 16 H -0.046785 17 H -0.015090 18 H -0.026067 19 H -0.013870 20 H -0.006866 21 H -0.011003 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313650 2 Si 1.581307 3 C -0.313789 4 C 0.016274 5 C 0.021002 12 F -0.696040 13 C -0.316696 14 C 0.021594 Electronic spatial extent (au): = 1312.6745 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3877 Y= 0.5062 Z= -1.7606 Tot= 1.8725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2740 YY= -57.9041 ZZ= -60.6511 XY= 0.3473 XZ= -1.9526 YZ= 1.3321 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3357 YY= 0.7057 ZZ= -2.0414 XY= 0.3473 XZ= -1.9526 YZ= 1.3321 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0708 YYY= -6.4184 ZZZ= 5.0422 XYY= 2.1190 XXY= -3.2597 XXZ= 4.4663 XZZ= -1.2379 YZZ= 2.0674 YYZ= 3.1236 XYZ= 2.3972 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4819 YYYY= -363.1984 ZZZZ= -288.8817 XXXY= -7.3667 XXXZ= 3.9090 YYYX= -6.3728 YYYZ= -8.8043 ZZZX= 2.2290 ZZZY= -3.0564 XXYY= -256.2135 XXZZ= -242.0745 YYZZ= -107.1273 XXYZ= -5.0168 YYXZ= 1.6453 ZZXY= 1.3577 N-N= 4.849651886256D+02 E-N=-2.446286079143D+03 KE= 6.240479946966D+02 Exact polarizability: 108.060 0.750 88.444 -0.651 2.710 80.824 Approx polarizability: 132.819 -0.488 124.695 -0.252 0.326 121.990 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873448 -0.002307950 -0.006509469 2 14 -0.000042315 0.000056337 -0.000122280 3 6 0.000169818 -0.000070941 -0.000542047 4 6 0.000233815 0.000198469 -0.000276029 5 6 0.000130113 0.000502140 -0.000976430 6 1 0.000207853 -0.000266140 0.000090419 7 1 -0.000288087 -0.000257729 0.000861682 8 1 -0.000037558 -0.000088045 0.000288760 9 1 -0.000190422 -0.000088329 0.000005709 10 1 -0.000093498 -0.000182726 0.000224441 11 1 -0.000077682 0.000257440 0.000322384 12 9 0.000008758 -0.000006745 0.000033413 13 6 0.000017023 -0.000048801 -0.000004073 14 6 0.000214932 -0.000386585 0.000201642 15 1 -0.000068513 0.000053714 -0.000242628 16 1 -0.000044763 -0.000000413 0.000043396 17 1 -0.000104322 0.000333902 -0.000000761 18 1 -0.000010038 0.000043169 0.000000653 19 1 -0.000002572 -0.000000325 0.000008088 20 1 0.001296802 0.003465850 0.005028637 21 1 -0.000445896 -0.001206290 0.001564492 ------------------------------------------------------------------- Cartesian Forces: Max 0.006509469 RMS 0.001228886 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 56 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9126947970 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000002 0.000037 0.000153 Rot= 1.000000 -0.000028 -0.000012 -0.000000 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034794104 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51531413D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.49D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.22D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.91D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.68D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-13 5.02D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.32D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64785 -10.17200 -10.17111 -10.16599 Alpha occ. eigenvalues -- -10.16083 -10.15340 -10.15260 -5.27933 -3.64011 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16475 -0.80776 -0.76045 Alpha occ. eigenvalues -- -0.71185 -0.65198 -0.62023 -0.57000 -0.51456 Alpha occ. eigenvalues -- -0.47173 -0.46747 -0.44926 -0.44091 -0.43058 Alpha occ. eigenvalues -- -0.41314 -0.40904 -0.39091 -0.37090 -0.36560 Alpha occ. eigenvalues -- -0.35564 -0.35468 -0.33999 -0.33064 -0.28830 Alpha occ. eigenvalues -- -0.28376 Alpha virt. eigenvalues -- -0.00751 0.00506 0.01395 0.01888 0.03334 Alpha virt. eigenvalues -- 0.03639 0.04066 0.05089 0.05540 0.05895 Alpha virt. eigenvalues -- 0.06267 0.07219 0.08206 0.08562 0.08830 Alpha virt. eigenvalues -- 0.09908 0.10343 0.10763 0.11358 0.11570 Alpha virt. eigenvalues -- 0.11914 0.12470 0.12821 0.13470 0.14422 Alpha virt. eigenvalues -- 0.14668 0.15250 0.15679 0.16228 0.16389 Alpha virt. eigenvalues -- 0.17198 0.18166 0.20060 0.20538 0.20806 Alpha virt. eigenvalues -- 0.21129 0.22850 0.22932 0.24356 0.24925 Alpha virt. eigenvalues -- 0.25678 0.26263 0.26762 0.28085 0.29509 Alpha virt. eigenvalues -- 0.30316 0.30509 0.30930 0.32883 0.33456 Alpha virt. eigenvalues -- 0.33955 0.35528 0.36192 0.36941 0.37672 Alpha virt. eigenvalues -- 0.39791 0.41181 0.42062 0.42235 0.43500 Alpha virt. eigenvalues -- 0.44422 0.46178 0.46702 0.47224 0.48901 Alpha virt. eigenvalues -- 0.51194 0.51349 0.52135 0.54722 0.55184 Alpha virt. eigenvalues -- 0.55722 0.57294 0.58134 0.60251 0.60985 Alpha virt. eigenvalues -- 0.62124 0.62979 0.63628 0.63846 0.65086 Alpha virt. eigenvalues -- 0.66280 0.67046 0.67313 0.70533 0.70838 Alpha virt. eigenvalues -- 0.71877 0.72295 0.73360 0.74232 0.75114 Alpha virt. eigenvalues -- 0.75443 0.76428 0.77433 0.80253 0.80931 Alpha virt. eigenvalues -- 0.83232 0.85840 0.86590 0.88225 0.89271 Alpha virt. eigenvalues -- 0.92250 0.94073 0.95523 0.97466 0.98414 Alpha virt. eigenvalues -- 1.03997 1.05336 1.06647 1.08558 1.09041 Alpha virt. eigenvalues -- 1.13125 1.14722 1.15523 1.18231 1.18929 Alpha virt. eigenvalues -- 1.23315 1.23893 1.25427 1.27062 1.28432 Alpha virt. eigenvalues -- 1.29372 1.31073 1.32941 1.35464 1.36876 Alpha virt. eigenvalues -- 1.38146 1.38583 1.39947 1.43556 1.44077 Alpha virt. eigenvalues -- 1.46131 1.47684 1.48670 1.51034 1.52505 Alpha virt. eigenvalues -- 1.57113 1.65114 1.68195 1.69432 1.72971 Alpha virt. eigenvalues -- 1.73776 1.77922 1.80026 1.80493 1.82418 Alpha virt. eigenvalues -- 1.84254 1.86652 1.87313 1.88329 1.89843 Alpha virt. eigenvalues -- 1.91616 1.93550 1.97929 1.99893 2.02044 Alpha virt. eigenvalues -- 2.02758 2.07571 2.09197 2.12012 2.14025 Alpha virt. eigenvalues -- 2.16119 2.18086 2.19670 2.21541 2.22878 Alpha virt. eigenvalues -- 2.23599 2.25683 2.27116 2.28322 2.30598 Alpha virt. eigenvalues -- 2.32567 2.33573 2.34940 2.37571 2.38437 Alpha virt. eigenvalues -- 2.39605 2.42704 2.43641 2.46534 2.47253 Alpha virt. eigenvalues -- 2.51758 2.56319 2.57153 2.60830 2.64464 Alpha virt. eigenvalues -- 2.70412 2.73781 2.75542 2.76755 2.78092 Alpha virt. eigenvalues -- 2.79998 2.80941 2.81540 2.83469 2.84828 Alpha virt. eigenvalues -- 2.87074 2.90164 2.91238 2.98187 3.03615 Alpha virt. eigenvalues -- 3.12031 3.20618 3.21674 3.23710 3.26837 Alpha virt. eigenvalues -- 3.27640 3.28642 3.29426 3.32942 3.35961 Alpha virt. eigenvalues -- 3.40606 3.41903 3.44024 3.44741 3.47404 Alpha virt. eigenvalues -- 3.49573 3.51087 3.52587 3.54733 3.55405 Alpha virt. eigenvalues -- 3.55930 3.58799 3.60669 3.60869 3.63567 Alpha virt. eigenvalues -- 3.65363 3.65835 3.69914 3.72986 3.74012 Alpha virt. eigenvalues -- 3.80141 3.81708 3.85874 3.90777 3.93724 Alpha virt. eigenvalues -- 4.18720 4.19707 4.20976 4.23174 4.23830 Alpha virt. eigenvalues -- 4.27605 4.31051 4.39555 4.41583 4.42187 Alpha virt. eigenvalues -- 4.46306 5.97225 6.40392 6.43809 6.49434 Alpha virt. eigenvalues -- 9.10153 9.10299 9.23269 9.27069 9.46466 Alpha virt. eigenvalues -- 11.54715 11.66559 11.74038 23.85064 23.89533 Alpha virt. eigenvalues -- 23.96429 23.99327 24.01472 24.04107 66.89345 Alpha virt. eigenvalues -- 141.47457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.765054 0.238483 0.013748 -0.053519 0.041761 -0.024078 2 Si 0.238483 11.529246 0.297914 -0.063855 -0.042390 0.001745 3 C 0.013748 0.297914 5.729331 0.093074 -0.067190 0.012083 4 C -0.053519 -0.063855 0.093074 5.301436 0.125005 -0.032523 5 C 0.041761 -0.042390 -0.067190 0.125005 5.384233 0.399036 6 H -0.024078 0.001745 0.012083 -0.032523 0.399036 0.608554 7 H -0.082169 0.018664 -0.009754 -0.049883 0.464438 -0.040299 8 H -0.008188 0.014269 -0.069860 0.453116 -0.054417 -0.008771 9 H 0.018905 0.003658 -0.018901 0.396425 -0.042768 -0.000698 10 H -0.015210 -0.006675 0.400990 -0.056423 0.020213 -0.000146 11 H 0.000978 -0.034166 0.383628 -0.018148 0.013582 -0.000185 12 F 0.049243 0.290614 0.017268 -0.008197 -0.025317 -0.000069 13 C -0.030763 0.268073 -0.077136 0.071031 -0.017117 -0.000996 14 C 0.043363 -0.112830 -0.003834 0.004172 -0.016870 -0.000150 15 H -0.001448 -0.002843 -0.000618 -0.000460 -0.000465 0.000001 16 H 0.000499 0.007077 0.000730 0.000307 -0.000077 -0.000000 17 H -0.005019 0.000067 -0.002006 -0.000487 0.001968 0.000007 18 H -0.000477 -0.031458 -0.010934 0.001032 0.001533 0.000008 19 H -0.000909 0.001419 0.007490 -0.006335 -0.001769 0.000031 20 H 0.396426 -0.030213 -0.001270 0.014357 -0.016313 -0.001327 21 H 0.373058 -0.010313 -0.014253 0.013315 -0.034798 -0.012369 7 8 9 10 11 12 1 C -0.082169 -0.008188 0.018905 -0.015210 0.000978 0.049243 2 Si 0.018664 0.014269 0.003658 -0.006675 -0.034166 0.290614 3 C -0.009754 -0.069860 -0.018901 0.400990 0.383628 0.017268 4 C -0.049883 0.453116 0.396425 -0.056423 -0.018148 -0.008197 5 C 0.464438 -0.054417 -0.042768 0.020213 0.013582 -0.025317 6 H -0.040299 -0.008771 -0.000698 -0.000146 -0.000185 -0.000069 7 H 0.587977 0.007964 -0.007829 0.000813 -0.000246 -0.000654 8 H 0.007964 0.604632 -0.040326 0.007613 -0.010807 -0.000154 9 H -0.007829 -0.040326 0.604956 -0.011537 -0.000668 -0.000046 10 H 0.000813 0.007613 -0.011537 0.563023 -0.030098 -0.001538 11 H -0.000246 -0.010807 -0.000668 -0.030098 0.575090 0.000669 12 F -0.000654 -0.000154 -0.000046 -0.001538 0.000669 9.253108 13 C 0.000845 -0.001131 -0.001454 -0.001276 0.001446 -0.023547 14 C -0.000695 -0.000121 0.000349 -0.001711 0.002828 -0.020222 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000030 0.001409 -0.003724 19 H 0.000000 0.000171 0.000022 0.000037 0.000434 0.002369 20 H -0.008468 -0.000145 -0.000181 0.000017 0.000007 -0.002507 21 H 0.007513 0.001004 -0.000136 -0.000137 -0.000179 0.000616 13 14 15 16 17 18 1 C -0.030763 0.043363 -0.001448 0.000499 -0.005019 -0.000477 2 Si 0.268073 -0.112830 -0.002843 0.007077 0.000067 -0.031458 3 C -0.077136 -0.003834 -0.000618 0.000730 -0.002006 -0.010934 4 C 0.071031 0.004172 -0.000460 0.000307 -0.000487 0.001032 5 C -0.017117 -0.016870 -0.000465 -0.000077 0.001968 0.001533 6 H -0.000996 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000845 -0.000695 0.000003 -0.000000 0.000006 0.000003 8 H -0.001131 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001454 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001276 -0.001711 0.000006 0.000004 0.000001 0.000030 11 H 0.001446 0.002828 0.000005 -0.000015 0.000015 0.001409 12 F -0.023547 -0.020222 0.003298 -0.000234 -0.000507 -0.003724 13 C 5.538046 0.072788 -0.069255 -0.028783 -0.045829 0.413372 14 C 0.072788 5.339452 0.444915 0.396281 0.415681 -0.026700 15 H -0.069255 0.444915 0.547910 -0.031167 -0.031745 -0.005095 16 H -0.028783 0.396281 -0.031167 0.586907 -0.032748 -0.007439 17 H -0.045829 0.415681 -0.031745 -0.032748 0.577166 0.007487 18 H 0.413372 -0.026700 -0.005095 -0.007439 0.007487 0.572232 19 H 0.377900 -0.039692 0.007425 -0.007825 -0.005882 -0.035216 20 H -0.004222 0.001999 0.000071 0.000009 -0.000207 -0.000100 21 H 0.009947 -0.002944 0.000086 -0.000100 0.000592 -0.000049 19 20 21 1 C -0.000909 0.396426 0.373058 2 Si 0.001419 -0.030213 -0.010313 3 C 0.007490 -0.001270 -0.014253 4 C -0.006335 0.014357 0.013315 5 C -0.001769 -0.016313 -0.034798 6 H 0.000031 -0.001327 -0.012369 7 H 0.000000 -0.008468 0.007513 8 H 0.000171 -0.000145 0.001004 9 H 0.000022 -0.000181 -0.000136 10 H 0.000037 0.000017 -0.000137 11 H 0.000434 0.000007 -0.000179 12 F 0.002369 -0.002507 0.000616 13 C 0.377900 -0.004222 0.009947 14 C -0.039692 0.001999 -0.002944 15 H 0.007425 0.000071 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005882 -0.000207 0.000592 18 H -0.035216 -0.000100 -0.000049 19 H 0.579655 0.000099 -0.000062 20 H 0.000099 0.561560 -0.031617 21 H -0.000062 -0.031617 0.577646 Mulliken charges: 1 1 C -0.719737 2 Si 1.663515 3 C -0.680498 4 C -0.183439 5 C -0.132278 6 H 0.100145 7 H 0.111770 8 H 0.105083 9 H 0.100228 10 H 0.132003 11 H 0.114422 12 F -0.530469 13 C -0.451941 14 C -0.496059 15 H 0.139371 16 H 0.116578 17 H 0.121431 18 H 0.124029 19 H 0.120640 20 H 0.122026 21 H 0.123178 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474532 2 Si 1.663515 3 C -0.434072 4 C 0.021873 5 C 0.079637 12 F -0.530469 13 C -0.207272 14 C -0.118679 APT charges: 1 1 C -0.292533 2 Si 1.581014 3 C -0.291326 4 C 0.114954 5 C 0.120385 6 H -0.059517 7 H -0.040028 8 H -0.044753 9 H -0.054611 10 H -0.019855 11 H -0.002786 12 F -0.695256 13 C -0.276868 14 C 0.091092 15 H -0.007560 16 H -0.046718 17 H -0.015249 18 H -0.026066 19 H -0.013803 20 H -0.010488 21 H -0.010026 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313048 2 Si 1.581014 3 C -0.313967 4 C 0.015590 5 C 0.020840 12 F -0.695256 13 C -0.316737 14 C 0.021564 Electronic spatial extent (au): = 1312.8318 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3879 Y= 0.5022 Z= -1.7734 Tot= 1.8835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2737 YY= -57.9215 ZZ= -60.6617 XY= 0.3426 XZ= -1.9388 YZ= 1.3166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3453 YY= 0.6974 ZZ= -2.0427 XY= 0.3426 XZ= -1.9388 YZ= 1.3166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1063 YYY= -6.5179 ZZZ= 4.9430 XYY= 2.1216 XXY= -3.2813 XXZ= 4.4181 XZZ= -1.2312 YZZ= 2.0477 YYZ= 3.0666 XYZ= 2.4135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3684 YYYY= -363.5845 ZZZZ= -289.0738 XXXY= -7.4289 XXXZ= 4.0226 YYYX= -6.3762 YYYZ= -9.0316 ZZZX= 2.3099 ZZZY= -3.2331 XXYY= -256.2675 XXZZ= -242.1196 YYZZ= -107.1850 XXYZ= -5.0979 YYXZ= 1.6959 ZZXY= 1.3588 N-N= 4.849126947970D+02 E-N=-2.446168281819D+03 KE= 6.240313080350D+02 Exact polarizability: 108.091 0.809 88.577 -0.615 2.904 80.978 Approx polarizability: 132.876 -0.403 124.860 -0.166 0.599 122.218 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000784566 0.002084767 0.006265258 2 14 0.000043902 -0.000056973 0.000123535 3 6 -0.000169490 0.000073114 0.000540862 4 6 -0.000231897 -0.000199127 0.000276991 5 6 -0.000126523 -0.000499351 0.000970699 6 1 -0.000208844 0.000265618 -0.000089876 7 1 0.000285714 0.000253890 -0.000854969 8 1 0.000038034 0.000088592 -0.000290454 9 1 0.000189983 0.000087264 -0.000006643 10 1 0.000093844 0.000180950 -0.000224904 11 1 0.000079009 -0.000258315 -0.000325080 12 9 -0.000009008 0.000005861 -0.000034199 13 6 -0.000017827 0.000049785 0.000004528 14 6 -0.000214847 0.000387299 -0.000200963 15 1 0.000068345 -0.000053147 0.000243941 16 1 0.000045162 0.000002337 -0.000042885 17 1 0.000103525 -0.000332082 0.000002134 18 1 0.000010536 -0.000041721 -0.000001102 19 1 0.000003078 0.000001826 -0.000008319 20 1 -0.001223201 -0.003274313 -0.004754940 21 1 0.000455938 0.001233726 -0.001593614 ------------------------------------------------------------------- Cartesian Forces: Max 0.006265258 RMS 0.001174318 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 56 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9449251887 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= -0.000028 0.000086 -0.000144 Rot= 1.000000 0.000005 -0.000026 -0.000017 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034792275 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51708390D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.25D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.68D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.90D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64791 -10.17197 -10.17099 -10.16583 Alpha occ. eigenvalues -- -10.16085 -10.15277 -10.15261 -5.27932 -3.64010 Alpha occ. eigenvalues -- -3.63663 -3.63590 -1.16481 -0.80773 -0.76049 Alpha occ. eigenvalues -- -0.71203 -0.65212 -0.62034 -0.57006 -0.51462 Alpha occ. eigenvalues -- -0.47208 -0.46752 -0.44937 -0.44078 -0.43051 Alpha occ. eigenvalues -- -0.41331 -0.40917 -0.39086 -0.37089 -0.36564 Alpha occ. eigenvalues -- -0.35589 -0.35477 -0.34010 -0.33069 -0.28824 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00750 0.00510 0.01396 0.01891 0.03325 Alpha virt. eigenvalues -- 0.03661 0.04070 0.05092 0.05546 0.05897 Alpha virt. eigenvalues -- 0.06265 0.07220 0.08218 0.08563 0.08834 Alpha virt. eigenvalues -- 0.09906 0.10346 0.10760 0.11357 0.11571 Alpha virt. eigenvalues -- 0.11924 0.12466 0.12816 0.13502 0.14439 Alpha virt. eigenvalues -- 0.14670 0.15235 0.15685 0.16240 0.16406 Alpha virt. eigenvalues -- 0.17214 0.18145 0.20081 0.20508 0.20806 Alpha virt. eigenvalues -- 0.21173 0.22855 0.22939 0.24350 0.24922 Alpha virt. eigenvalues -- 0.25693 0.26271 0.26801 0.28085 0.29525 Alpha virt. eigenvalues -- 0.30326 0.30524 0.30937 0.32901 0.33450 Alpha virt. eigenvalues -- 0.33973 0.35518 0.36203 0.36940 0.37663 Alpha virt. eigenvalues -- 0.39779 0.41176 0.42066 0.42220 0.43503 Alpha virt. eigenvalues -- 0.44412 0.46188 0.46709 0.47215 0.48897 Alpha virt. eigenvalues -- 0.51194 0.51344 0.52134 0.54713 0.55191 Alpha virt. eigenvalues -- 0.55719 0.57296 0.58155 0.60235 0.60946 Alpha virt. eigenvalues -- 0.62178 0.62993 0.63687 0.63885 0.65079 Alpha virt. eigenvalues -- 0.66335 0.67088 0.67316 0.70569 0.70851 Alpha virt. eigenvalues -- 0.71918 0.72289 0.73439 0.74236 0.75190 Alpha virt. eigenvalues -- 0.75440 0.76407 0.77451 0.80275 0.80930 Alpha virt. eigenvalues -- 0.83202 0.85848 0.86593 0.88234 0.89266 Alpha virt. eigenvalues -- 0.92236 0.94069 0.95534 0.97478 0.98419 Alpha virt. eigenvalues -- 1.04012 1.05339 1.06661 1.08576 1.09033 Alpha virt. eigenvalues -- 1.13125 1.14719 1.15545 1.18237 1.18944 Alpha virt. eigenvalues -- 1.23298 1.23884 1.25441 1.27050 1.28439 Alpha virt. eigenvalues -- 1.29366 1.31077 1.32942 1.35478 1.36868 Alpha virt. eigenvalues -- 1.38138 1.38580 1.39963 1.43569 1.44080 Alpha virt. eigenvalues -- 1.46147 1.47673 1.48665 1.51047 1.52511 Alpha virt. eigenvalues -- 1.57119 1.65099 1.68295 1.69493 1.73071 Alpha virt. eigenvalues -- 1.73749 1.77946 1.80004 1.80532 1.82435 Alpha virt. eigenvalues -- 1.84296 1.86688 1.87276 1.88389 1.89884 Alpha virt. eigenvalues -- 1.91657 1.93568 1.98048 1.99853 2.02063 Alpha virt. eigenvalues -- 2.02908 2.07599 2.09213 2.11992 2.14084 Alpha virt. eigenvalues -- 2.16108 2.18098 2.19741 2.21558 2.22941 Alpha virt. eigenvalues -- 2.23735 2.25730 2.27186 2.28559 2.30688 Alpha virt. eigenvalues -- 2.32573 2.33480 2.35010 2.37853 2.38664 Alpha virt. eigenvalues -- 2.39636 2.42675 2.43653 2.46684 2.47291 Alpha virt. eigenvalues -- 2.51823 2.56422 2.57193 2.60882 2.64453 Alpha virt. eigenvalues -- 2.70420 2.73795 2.75528 2.76755 2.78110 Alpha virt. eigenvalues -- 2.80000 2.80948 2.81558 2.83486 2.84846 Alpha virt. eigenvalues -- 2.87096 2.90114 2.91207 2.98224 3.03602 Alpha virt. eigenvalues -- 3.11983 3.20595 3.21810 3.23685 3.26803 Alpha virt. eigenvalues -- 3.27637 3.28723 3.29475 3.32917 3.35970 Alpha virt. eigenvalues -- 3.40633 3.41835 3.44022 3.44750 3.47408 Alpha virt. eigenvalues -- 3.49565 3.51097 3.52580 3.54722 3.55488 Alpha virt. eigenvalues -- 3.55918 3.58775 3.60680 3.60855 3.63609 Alpha virt. eigenvalues -- 3.65357 3.65867 3.69915 3.72944 3.73952 Alpha virt. eigenvalues -- 3.80084 3.81732 3.85844 3.90934 3.93738 Alpha virt. eigenvalues -- 4.18882 4.19803 4.20935 4.22674 4.24767 Alpha virt. eigenvalues -- 4.27807 4.31099 4.39715 4.41647 4.42209 Alpha virt. eigenvalues -- 4.46363 5.97225 6.40386 6.43801 6.49430 Alpha virt. eigenvalues -- 9.10147 9.10293 9.23266 9.27062 9.46463 Alpha virt. eigenvalues -- 11.54714 11.66557 11.74041 23.85186 23.89552 Alpha virt. eigenvalues -- 23.96543 23.99489 24.01542 24.04335 66.89340 Alpha virt. eigenvalues -- 141.47459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760871 0.238675 0.014072 -0.053479 0.042462 -0.024219 2 Si 0.238675 11.529420 0.297767 -0.063325 -0.042781 0.001747 3 C 0.014072 0.297767 5.729334 0.092876 -0.067030 0.012160 4 C -0.053479 -0.063325 0.092876 5.301170 0.125167 -0.032618 5 C 0.042462 -0.042781 -0.067030 0.125167 5.382972 0.399162 6 H -0.024219 0.001747 0.012160 -0.032618 0.399162 0.608641 7 H -0.081714 0.018602 -0.009803 -0.049523 0.463838 -0.040309 8 H -0.008246 0.014307 -0.070030 0.453418 -0.054549 -0.008768 9 H 0.018750 0.003680 -0.018881 0.396404 -0.042597 -0.000699 10 H -0.015257 -0.006583 0.400809 -0.056278 0.020223 -0.000147 11 H 0.000939 -0.034238 0.383730 -0.018285 0.013631 -0.000186 12 F 0.049223 0.290280 0.017319 -0.008162 -0.025373 -0.000070 13 C -0.029648 0.267662 -0.077379 0.070943 -0.017288 -0.000996 14 C 0.042794 -0.112195 -0.003614 0.004185 -0.016625 -0.000152 15 H -0.001522 -0.002752 -0.000590 -0.000461 -0.000444 0.000001 16 H 0.000500 0.007094 0.000727 0.000306 -0.000078 -0.000000 17 H -0.004926 -0.000033 -0.002033 -0.000483 0.001955 0.000007 18 H -0.000490 -0.031270 -0.010923 0.001012 0.001532 0.000008 19 H -0.000985 0.001256 0.007526 -0.006305 -0.001761 0.000031 20 H 0.396419 -0.029236 -0.001273 0.014130 -0.015620 -0.001318 21 H 0.374076 -0.010551 -0.014282 0.013382 -0.035480 -0.012367 7 8 9 10 11 12 1 C -0.081714 -0.008246 0.018750 -0.015257 0.000939 0.049223 2 Si 0.018602 0.014307 0.003680 -0.006583 -0.034238 0.290280 3 C -0.009803 -0.070030 -0.018881 0.400809 0.383730 0.017319 4 C -0.049523 0.453418 0.396404 -0.056278 -0.018285 -0.008162 5 C 0.463838 -0.054549 -0.042597 0.020223 0.013631 -0.025373 6 H -0.040309 -0.008768 -0.000699 -0.000147 -0.000186 -0.000070 7 H 0.588022 0.007966 -0.007834 0.000813 -0.000246 -0.000652 8 H 0.007966 0.604604 -0.040331 0.007614 -0.010806 -0.000154 9 H -0.007834 -0.040331 0.604949 -0.011540 -0.000670 -0.000045 10 H 0.000813 0.007614 -0.011540 0.563046 -0.030090 -0.001548 11 H -0.000246 -0.010806 -0.000670 -0.030090 0.575129 0.000669 12 F -0.000652 -0.000154 -0.000045 -0.001548 0.000669 9.253355 13 C 0.000840 -0.001127 -0.001453 -0.001259 0.001470 -0.023526 14 C -0.000692 -0.000123 0.000347 -0.001718 0.002809 -0.020146 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003276 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000029 0.001410 -0.003741 19 H 0.000000 0.000170 0.000022 0.000037 0.000429 0.002369 20 H -0.008451 -0.000139 -0.000178 0.000020 0.000007 -0.002604 21 H 0.007510 0.001012 -0.000134 -0.000136 -0.000177 0.000630 13 14 15 16 17 18 1 C -0.029648 0.042794 -0.001522 0.000500 -0.004926 -0.000490 2 Si 0.267662 -0.112195 -0.002752 0.007094 -0.000033 -0.031270 3 C -0.077379 -0.003614 -0.000590 0.000727 -0.002033 -0.010923 4 C 0.070943 0.004185 -0.000461 0.000306 -0.000483 0.001012 5 C -0.017288 -0.016625 -0.000444 -0.000078 0.001955 0.001532 6 H -0.000996 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001127 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001259 -0.001718 0.000006 0.000004 0.000001 0.000029 11 H 0.001470 0.002809 0.000005 -0.000015 0.000015 0.001410 12 F -0.023526 -0.020146 0.003276 -0.000233 -0.000510 -0.003741 13 C 5.536502 0.074492 -0.068040 -0.029289 -0.046362 0.413221 14 C 0.074492 5.335910 0.444370 0.396566 0.416096 -0.026642 15 H -0.068040 0.444370 0.547286 -0.031227 -0.031793 -0.005107 16 H -0.029289 0.396566 -0.031227 0.587194 -0.032613 -0.007425 17 H -0.046362 0.416096 -0.031793 -0.032613 0.577487 0.007482 18 H 0.413221 -0.026642 -0.005107 -0.007425 0.007482 0.572171 19 H 0.378456 -0.040072 0.007429 -0.007827 -0.005873 -0.035205 20 H -0.004179 0.001961 0.000074 0.000009 -0.000207 -0.000101 21 H 0.009829 -0.002915 0.000089 -0.000100 0.000594 -0.000047 19 20 21 1 C -0.000985 0.396419 0.374076 2 Si 0.001256 -0.029236 -0.010551 3 C 0.007526 -0.001273 -0.014282 4 C -0.006305 0.014130 0.013382 5 C -0.001761 -0.015620 -0.035480 6 H 0.000031 -0.001318 -0.012367 7 H 0.000000 -0.008451 0.007510 8 H 0.000170 -0.000139 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000429 0.000007 -0.000177 12 F 0.002369 -0.002604 0.000630 13 C 0.378456 -0.004179 0.009829 14 C -0.040072 0.001961 -0.002915 15 H 0.007429 0.000074 0.000089 16 H -0.007827 0.000009 -0.000100 17 H -0.005873 -0.000207 0.000594 18 H -0.035205 -0.000101 -0.000047 19 H 0.579574 0.000101 -0.000066 20 H 0.000101 0.561060 -0.031821 21 H -0.000066 -0.031821 0.577910 Mulliken charges: 1 1 C -0.718295 2 Si 1.662474 3 C -0.680482 4 C -0.184073 5 C -0.131315 6 H 0.100092 7 H 0.111622 8 H 0.105114 9 H 0.100211 10 H 0.131954 11 H 0.114468 12 F -0.530356 13 C -0.452867 14 C -0.494635 15 H 0.139392 16 H 0.116409 17 H 0.121180 18 H 0.124024 19 H 0.120694 20 H 0.121345 21 H 0.123044 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473906 2 Si 1.662474 3 C -0.434060 4 C 0.021252 5 C 0.080399 12 F -0.530356 13 C -0.208149 14 C -0.117654 APT charges: 1 1 C -0.294201 2 Si 1.581440 3 C -0.291195 4 C 0.115249 5 C 0.120486 6 H -0.059614 7 H -0.039924 8 H -0.044853 9 H -0.054461 10 H -0.019774 11 H -0.002957 12 F -0.695989 13 C -0.276760 14 C 0.091068 15 H -0.006464 16 H -0.047330 17 H -0.015795 18 H -0.025935 19 H -0.013891 20 H -0.008564 21 H -0.010537 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313303 2 Si 1.581440 3 C -0.313926 4 C 0.015935 5 C 0.020948 12 F -0.695989 13 C -0.316585 14 C 0.021480 Electronic spatial extent (au): = 1312.7494 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3863 Y= 0.5000 Z= -1.7602 Tot= 1.8701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2646 YY= -57.9175 ZZ= -60.6619 XY= 0.3316 XZ= -1.9264 YZ= 1.3320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3500 YY= 0.6972 ZZ= -2.0472 XY= 0.3316 XZ= -1.9264 YZ= 1.3320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1436 YYY= -6.4965 ZZZ= 5.0360 XYY= 2.1071 XXY= -3.3180 XXZ= 4.5182 XZZ= -1.2491 YZZ= 2.0456 YYZ= 3.1189 XYZ= 2.4288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1346 YYYY= -363.4816 ZZZZ= -288.9751 XXXY= -7.5777 XXXZ= 4.2930 YYYX= -6.4660 YYYZ= -8.8834 ZZZX= 2.3990 ZZZY= -3.1127 XXYY= -256.2976 XXZZ= -242.1386 YYZZ= -107.1751 XXYZ= -4.9735 YYXZ= 1.7438 ZZXY= 1.3245 N-N= 4.849449251887D+02 E-N=-2.446239974716D+03 KE= 6.240415419330D+02 Exact polarizability: 108.094 0.791 88.546 -0.708 2.810 80.835 Approx polarizability: 132.881 -0.449 124.833 -0.290 0.480 121.989 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026987 -0.000077858 -0.000355734 2 14 -0.000036903 0.000029216 -0.000053266 3 6 0.000054415 -0.000041764 -0.000171217 4 6 0.000040747 0.000034804 -0.000056469 5 6 0.000003278 0.000047067 -0.000077560 6 1 0.000022806 -0.000029611 0.000010384 7 1 -0.000023987 -0.000021345 0.000068232 8 1 -0.000006788 -0.000018164 0.000055276 9 1 -0.000032941 -0.000015550 0.000000790 10 1 -0.000028523 -0.000052683 0.000063504 11 1 -0.000026759 0.000089644 0.000110778 12 9 0.000016396 -0.000002540 0.000020516 13 6 -0.000506746 0.000969319 -0.000945366 14 6 -0.001049934 0.003593623 -0.006107055 15 1 0.001623695 -0.001279828 0.005268068 16 1 -0.001388051 0.000224956 0.000931558 17 1 0.000809947 -0.002548552 -0.000087232 18 1 0.000256789 -0.000754238 -0.000032255 19 1 0.000271783 -0.000216431 0.000994569 20 1 0.000059507 0.000164235 0.000236502 21 1 -0.000031746 -0.000094298 0.000125978 ------------------------------------------------------------------- Cartesian Forces: Max 0.006107055 RMS 0.001244157 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 57 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9329119467 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/391/Gau-81682.chk" B after Tr= 0.000028 -0.000086 0.000144 Rot= 1.000000 -0.000005 0.000026 0.000017 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -626.034793616 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51630394D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.72D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64783 -10.17197 -10.17101 -10.16612 Alpha occ. eigenvalues -- -10.16078 -10.15283 -10.15259 -5.27931 -3.64009 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16473 -0.80775 -0.76040 Alpha occ. eigenvalues -- -0.71203 -0.65209 -0.62021 -0.57007 -0.51458 Alpha occ. eigenvalues -- -0.47204 -0.46751 -0.44913 -0.44102 -0.43053 Alpha occ. eigenvalues -- -0.41329 -0.40892 -0.39088 -0.37113 -0.36567 Alpha occ. eigenvalues -- -0.35538 -0.35464 -0.34007 -0.33069 -0.28832 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00747 0.00508 0.01398 0.01889 0.03326 Alpha virt. eigenvalues -- 0.03653 0.04074 0.05095 0.05549 0.05891 Alpha virt. eigenvalues -- 0.06266 0.07215 0.08211 0.08564 0.08831 Alpha virt. eigenvalues -- 0.09917 0.10347 0.10763 0.11368 0.11568 Alpha virt. eigenvalues -- 0.11922 0.12471 0.12830 0.13441 0.14437 Alpha virt. eigenvalues -- 0.14674 0.15245 0.15686 0.16219 0.16384 Alpha virt. eigenvalues -- 0.17182 0.18190 0.20079 0.20586 0.20805 Alpha virt. eigenvalues -- 0.21148 0.22856 0.22943 0.24352 0.24939 Alpha virt. eigenvalues -- 0.25724 0.26251 0.26720 0.28078 0.29523 Alpha virt. eigenvalues -- 0.30317 0.30503 0.30920 0.32897 0.33457 Alpha virt. eigenvalues -- 0.33964 0.35535 0.36180 0.36944 0.37654 Alpha virt. eigenvalues -- 0.39814 0.41178 0.42056 0.42249 0.43499 Alpha virt. eigenvalues -- 0.44439 0.46189 0.46710 0.47216 0.48909 Alpha virt. eigenvalues -- 0.51211 0.51347 0.52129 0.54728 0.55188 Alpha virt. eigenvalues -- 0.55731 0.57295 0.58146 0.60244 0.61034 Alpha virt. eigenvalues -- 0.62119 0.63001 0.63678 0.63836 0.65063 Alpha virt. eigenvalues -- 0.66353 0.67064 0.67326 0.70533 0.70844 Alpha virt. eigenvalues -- 0.71884 0.72306 0.73391 0.74249 0.75055 Alpha virt. eigenvalues -- 0.75450 0.76409 0.77439 0.80253 0.80936 Alpha virt. eigenvalues -- 0.83240 0.85838 0.86581 0.88224 0.89279 Alpha virt. eigenvalues -- 0.92247 0.94075 0.95536 0.97454 0.98428 Alpha virt. eigenvalues -- 1.04007 1.05340 1.06673 1.08552 1.09049 Alpha virt. eigenvalues -- 1.13123 1.14718 1.15509 1.18219 1.18955 Alpha virt. eigenvalues -- 1.23337 1.23899 1.25453 1.27072 1.28443 Alpha virt. eigenvalues -- 1.29370 1.31075 1.32952 1.35474 1.36884 Alpha virt. eigenvalues -- 1.38140 1.38570 1.39951 1.43543 1.44085 Alpha virt. eigenvalues -- 1.46119 1.47695 1.48689 1.51024 1.52506 Alpha virt. eigenvalues -- 1.57131 1.65121 1.68289 1.69472 1.72852 Alpha virt. eigenvalues -- 1.73817 1.77958 1.80044 1.80548 1.82421 Alpha virt. eigenvalues -- 1.84286 1.86695 1.87275 1.88354 1.89868 Alpha virt. eigenvalues -- 1.91707 1.93556 1.97999 1.99914 2.02072 Alpha virt. eigenvalues -- 2.02908 2.07605 2.09201 2.12009 2.14074 Alpha virt. eigenvalues -- 2.16179 2.18107 2.19594 2.21537 2.22753 Alpha virt. eigenvalues -- 2.23653 2.25763 2.27102 2.28595 2.30697 Alpha virt. eigenvalues -- 2.32590 2.33811 2.35010 2.37370 2.38622 Alpha virt. eigenvalues -- 2.39569 2.42720 2.43750 2.46313 2.47339 Alpha virt. eigenvalues -- 2.51800 2.56406 2.57200 2.60919 2.64473 Alpha virt. eigenvalues -- 2.70399 2.73794 2.75559 2.76795 2.78104 Alpha virt. eigenvalues -- 2.80023 2.80942 2.81525 2.83476 2.84818 Alpha virt. eigenvalues -- 2.87125 2.90126 2.91211 2.98227 3.03599 Alpha virt. eigenvalues -- 3.12065 3.20686 3.21803 3.23758 3.26753 Alpha virt. eigenvalues -- 3.27634 3.28618 3.29447 3.32911 3.35973 Alpha virt. eigenvalues -- 3.40550 3.41931 3.44019 3.44711 3.47412 Alpha virt. eigenvalues -- 3.49567 3.51060 3.52624 3.54719 3.55471 Alpha virt. eigenvalues -- 3.55911 3.58777 3.60679 3.60851 3.63597 Alpha virt. eigenvalues -- 3.65340 3.65858 3.69924 3.72951 3.73961 Alpha virt. eigenvalues -- 3.80088 3.81732 3.85889 3.90920 3.93753 Alpha virt. eigenvalues -- 4.18894 4.19554 4.21200 4.22880 4.23998 Alpha virt. eigenvalues -- 4.27806 4.31091 4.39643 4.41647 4.42211 Alpha virt. eigenvalues -- 4.46357 5.97230 6.40395 6.43812 6.49440 Alpha virt. eigenvalues -- 9.10156 9.10300 9.23274 9.27075 9.46470 Alpha virt. eigenvalues -- 11.54711 11.66563 11.74039 23.85179 23.89521 Alpha virt. eigenvalues -- 23.96511 23.99471 24.01422 24.04316 66.89348 Alpha virt. eigenvalues -- 141.47462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761375 0.238792 0.014264 -0.053947 0.042030 -0.024174 2 Si 0.238792 11.529131 0.297669 -0.063210 -0.042860 0.001729 3 C 0.014264 0.297669 5.729860 0.092730 -0.066938 0.012156 4 C -0.053947 -0.063210 0.092730 5.301010 0.125525 -0.032611 5 C 0.042030 -0.042860 -0.066938 0.125525 5.383340 0.399136 6 H -0.024174 0.001729 0.012156 -0.032611 0.399136 0.608639 7 H -0.081791 0.018643 -0.009830 -0.049549 0.463899 -0.040308 8 H -0.008226 0.014313 -0.070020 0.453378 -0.054545 -0.008770 9 H 0.018799 0.003654 -0.018881 0.396423 -0.042644 -0.000699 10 H -0.015231 -0.006597 0.400811 -0.056289 0.020196 -0.000147 11 H 0.000971 -0.034189 0.383661 -0.018213 0.013570 -0.000185 12 F 0.049266 0.290654 0.017290 -0.008215 -0.025368 -0.000070 13 C -0.030459 0.268302 -0.077427 0.071103 -0.016967 -0.000999 14 C 0.043259 -0.113258 -0.003842 0.004061 -0.016919 -0.000151 15 H -0.001373 -0.002939 -0.000651 -0.000455 -0.000490 0.000001 16 H 0.000499 0.007033 0.000730 0.000308 -0.000075 -0.000000 17 H -0.005118 0.000259 -0.001971 -0.000496 0.001971 0.000007 18 H -0.000504 -0.031587 -0.010919 0.001055 0.001524 0.000008 19 H -0.000812 0.001422 0.007468 -0.006361 -0.001776 0.000031 20 H 0.396499 -0.029358 -0.001295 0.014172 -0.015706 -0.001319 21 H 0.373921 -0.010444 -0.014305 0.013373 -0.035415 -0.012369 7 8 9 10 11 12 1 C -0.081791 -0.008226 0.018799 -0.015231 0.000971 0.049266 2 Si 0.018643 0.014313 0.003654 -0.006597 -0.034189 0.290654 3 C -0.009830 -0.070020 -0.018881 0.400811 0.383661 0.017290 4 C -0.049549 0.453378 0.396423 -0.056289 -0.018213 -0.008215 5 C 0.463899 -0.054545 -0.042644 0.020196 0.013570 -0.025368 6 H -0.040308 -0.008770 -0.000699 -0.000147 -0.000185 -0.000070 7 H 0.588006 0.007967 -0.007833 0.000815 -0.000245 -0.000651 8 H 0.007967 0.604639 -0.040332 0.007614 -0.010805 -0.000154 9 H -0.007833 -0.040332 0.604950 -0.011539 -0.000669 -0.000045 10 H 0.000815 0.007614 -0.011539 0.563039 -0.030088 -0.001546 11 H -0.000245 -0.010805 -0.000669 -0.030088 0.575112 0.000670 12 F -0.000651 -0.000154 -0.000045 -0.001546 0.000670 9.253047 13 C 0.000839 -0.001129 -0.001454 -0.001259 0.001465 -0.023479 14 C -0.000693 -0.000120 0.000349 -0.001710 0.002837 -0.020224 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003317 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000028 0.001408 -0.003705 19 H 0.000001 0.000171 0.000022 0.000037 0.000437 0.002364 20 H -0.008449 -0.000140 -0.000178 0.000020 0.000007 -0.002597 21 H 0.007514 0.001013 -0.000134 -0.000136 -0.000176 0.000630 13 14 15 16 17 18 1 C -0.030459 0.043259 -0.001373 0.000499 -0.005118 -0.000504 2 Si 0.268302 -0.113258 -0.002939 0.007033 0.000259 -0.031587 3 C -0.077427 -0.003842 -0.000651 0.000730 -0.001971 -0.010919 4 C 0.071103 0.004061 -0.000455 0.000308 -0.000496 0.001055 5 C -0.016967 -0.016919 -0.000490 -0.000075 0.001971 0.001524 6 H -0.000999 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001129 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001454 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001259 -0.001710 0.000006 0.000004 0.000001 0.000028 11 H 0.001465 0.002837 0.000005 -0.000015 0.000015 0.001408 12 F -0.023479 -0.020224 0.003317 -0.000235 -0.000506 -0.003705 13 C 5.539280 0.071136 -0.070589 -0.028263 -0.045215 0.413595 14 C 0.071136 5.342753 0.445510 0.396008 0.415185 -0.026896 15 H -0.070589 0.445510 0.548706 -0.031081 -0.031724 -0.005082 16 H -0.028263 0.396008 -0.031081 0.586608 -0.032892 -0.007452 17 H -0.045215 0.415185 -0.031724 -0.032892 0.576801 0.007494 18 H 0.413595 -0.026896 -0.005082 -0.007452 0.007494 0.572322 19 H 0.377343 -0.039190 0.007418 -0.007821 -0.005894 -0.035222 20 H -0.004168 0.001982 0.000071 0.000009 -0.000199 -0.000100 21 H 0.009815 -0.002914 0.000084 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000812 0.396499 0.373921 2 Si 0.001422 -0.029358 -0.010444 3 C 0.007468 -0.001295 -0.014305 4 C -0.006361 0.014172 0.013373 5 C -0.001776 -0.015706 -0.035415 6 H 0.000031 -0.001319 -0.012369 7 H 0.000001 -0.008449 0.007514 8 H 0.000171 -0.000140 0.001013 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000437 0.000007 -0.000176 12 F 0.002364 -0.002597 0.000630 13 C 0.377343 -0.004168 0.009815 14 C -0.039190 0.001982 -0.002914 15 H 0.007418 0.000071 0.000084 16 H -0.007821 0.000009 -0.000100 17 H -0.005894 -0.000199 0.000593 18 H -0.035222 -0.000100 -0.000046 19 H 0.579675 0.000099 -0.000067 20 H 0.000099 0.561052 -0.031809 21 H -0.000067 -0.031809 0.578054 Mulliken charges: 1 1 C -0.718038 2 Si 1.662841 3 C -0.680559 4 C -0.183791 5 C -0.131485 6 H 0.100095 7 H 0.111654 8 H 0.105078 9 H 0.100213 10 H 0.131972 11 H 0.114431 12 F -0.530442 13 C -0.451470 14 C -0.497162 15 H 0.139257 16 H 0.116737 17 H 0.121671 18 H 0.124018 19 H 0.120655 20 H 0.121408 21 H 0.122919 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473712 2 Si 1.662841 3 C -0.434157 4 C 0.021500 5 C 0.080264 12 F -0.530442 13 C -0.206797 14 C -0.119497 APT charges: 1 1 C -0.294146 2 Si 1.580876 3 C -0.291179 4 C 0.115279 5 C 0.120439 6 H -0.059609 7 H -0.039928 8 H -0.044852 9 H -0.054503 10 H -0.019777 11 H -0.002873 12 F -0.695306 13 C -0.276885 14 C 0.091250 15 H -0.008842 16 H -0.046176 17 H -0.014551 18 H -0.026196 19 H -0.013777 20 H -0.008759 21 H -0.010486 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313390 2 Si 1.580876 3 C -0.313829 4 C 0.015925 5 C 0.020902 12 F -0.695306 13 C -0.316858 14 C 0.021681 Electronic spatial extent (au): = 1312.7572 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3894 Y= 0.5086 Z= -1.7738 Tot= 1.8859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2840 YY= -57.9077 ZZ= -60.6508 XY= 0.3582 XZ= -1.9656 YZ= 1.3169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3302 YY= 0.7065 ZZ= -2.0366 XY= 0.3582 XZ= -1.9656 YZ= 1.3169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0317 YYY= -6.4385 ZZZ= 4.9491 XYY= 2.1335 XXY= -3.2234 XXZ= 4.3646 XZZ= -1.2199 YZZ= 2.0699 YYZ= 3.0718 XYZ= 2.3815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7307 YYYY= -363.2969 ZZZZ= -288.9794 XXXY= -7.2186 XXXZ= 3.6318 YYYX= -6.2832 YYYZ= -8.9506 ZZZX= 2.1383 ZZZY= -3.1760 XXYY= -256.1842 XXZZ= -242.0556 YYZZ= -107.1365 XXYZ= -5.1421 YYXZ= 1.5963 ZZXY= 1.3918 N-N= 4.849329119467D+02 E-N=-2.446214301313D+03 KE= 6.240377622740D+02 Exact polarizability: 108.058 0.767 88.474 -0.558 2.802 80.966 Approx polarizability: 132.815 -0.443 124.721 -0.127 0.441 122.219 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026263 0.000075964 0.000355547 2 14 0.000037212 -0.000029494 0.000054068 3 6 -0.000053957 0.000042281 0.000169375 4 6 -0.000039890 -0.000035233 0.000056943 5 6 -0.000004356 -0.000047701 0.000077646 6 1 -0.000023150 0.000028199 -0.000009722 7 1 0.000023819 0.000019669 -0.000068792 8 1 0.000007221 0.000018531 -0.000056260 9 1 0.000032909 0.000014377 -0.000001879 10 1 0.000029119 0.000051364 -0.000064562 11 1 0.000027744 -0.000089659 -0.000112403 12 9 -0.000016663 0.000001632 -0.000021315 13 6 0.000509137 -0.000963996 0.000958168 14 6 0.000958847 -0.003595692 0.005845761 15 1 -0.001539471 0.001220766 -0.005001965 16 1 0.001412406 -0.000227685 -0.000943215 17 1 -0.000830535 0.002615695 0.000095296 18 1 -0.000254097 0.000750355 0.000031244 19 1 -0.000273534 0.000220344 -0.001004285 20 1 -0.000060129 -0.000164423 -0.000234344 21 1 0.000031104 0.000094708 -0.000125306 ------------------------------------------------------------------- Cartesian Forces: Max 0.005845761 RMS 0.001205703 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 57 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 3 ID= 40 Difference= 1.3823458346D-04 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 3 ID= 44 Difference= 1.7502237678D-03 Recovering previously computed normal modes. 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 -- 54.4762 74.9982 115.5339 Red. masses -- 2.7920 2.2897 2.8702 Frc consts -- 0.0049 0.0076 0.0226 IR Inten -- 0.0636 0.6950 0.3974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.09 -0.07 0.00 0.09 0.08 -0.01 -0.10 2 14 0.00 0.05 -0.08 -0.01 0.03 0.05 -0.00 -0.06 -0.04 3 6 0.02 -0.00 -0.04 0.00 -0.01 0.07 -0.09 -0.03 0.13 4 6 -0.09 -0.06 0.12 0.06 -0.02 -0.10 -0.04 -0.00 0.05 5 6 -0.03 -0.06 0.10 -0.06 -0.01 -0.10 0.05 0.09 -0.07 6 1 -0.11 -0.09 0.18 -0.02 -0.01 -0.19 0.12 0.11 -0.17 7 1 0.11 -0.07 0.14 -0.19 0.00 -0.14 0.02 0.23 -0.04 8 1 -0.24 -0.05 0.10 0.19 -0.04 -0.09 -0.04 -0.12 0.01 9 1 -0.06 -0.12 0.25 0.05 -0.01 -0.22 -0.06 0.06 0.12 10 1 0.14 -0.09 -0.06 -0.07 0.09 0.12 -0.09 0.10 0.24 11 1 0.01 0.07 -0.11 0.04 -0.10 0.16 -0.19 -0.16 0.21 12 9 -0.01 0.09 -0.06 0.12 0.02 0.00 0.10 -0.06 -0.07 13 6 0.03 0.04 -0.03 -0.10 0.08 -0.08 -0.01 0.05 -0.04 14 6 0.12 -0.15 0.17 0.04 -0.13 0.01 -0.13 0.09 0.19 15 1 0.03 -0.34 0.15 0.11 -0.38 -0.07 -0.17 -0.06 0.17 16 1 0.14 -0.16 0.20 -0.03 -0.08 -0.09 -0.07 0.29 0.23 17 1 0.24 -0.12 0.31 0.15 -0.10 0.27 -0.23 0.05 0.35 18 1 -0.08 0.01 -0.16 -0.20 0.05 -0.31 0.08 0.08 -0.15 19 1 0.11 0.22 -0.01 -0.16 0.31 -0.01 0.04 0.17 -0.03 20 1 0.02 0.09 -0.15 -0.17 -0.07 0.17 0.12 0.03 -0.14 21 1 -0.17 -0.03 -0.15 0.02 0.09 0.17 0.13 -0.08 -0.13 4 5 6 A A A Frequencies -- 168.8434 205.1596 254.8026 Red. masses -- 1.5552 2.8752 2.3918 Frc consts -- 0.0261 0.0713 0.0915 IR Inten -- 1.4909 3.1638 5.1850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.06 0.04 -0.04 0.02 -0.01 0.01 -0.05 2 14 -0.01 0.02 -0.03 -0.01 -0.05 -0.02 -0.01 0.00 0.09 3 6 -0.03 0.01 0.01 -0.02 -0.02 -0.08 0.05 0.04 -0.16 4 6 -0.01 0.02 -0.03 0.07 0.08 -0.08 -0.07 -0.01 0.03 5 6 -0.04 -0.01 0.01 0.05 -0.07 0.10 -0.02 0.06 -0.06 6 1 -0.04 -0.01 0.02 -0.01 -0.05 0.29 0.02 0.06 -0.15 7 1 -0.07 -0.05 -0.01 0.15 -0.26 0.08 -0.06 0.17 -0.04 8 1 0.05 0.04 -0.01 0.21 0.22 -0.01 -0.29 -0.05 -0.01 9 1 -0.01 0.02 -0.09 0.05 0.12 -0.26 -0.04 -0.08 0.23 10 1 -0.04 0.06 0.04 -0.12 -0.05 -0.15 0.07 -0.30 -0.41 11 1 -0.04 -0.03 0.04 0.02 0.04 -0.11 0.23 0.34 -0.36 12 9 0.11 0.03 -0.06 0.05 0.20 0.04 0.16 -0.02 0.03 13 6 0.02 -0.06 0.02 -0.04 -0.10 -0.04 -0.07 -0.03 0.05 14 6 -0.03 -0.02 0.05 -0.15 -0.02 0.06 -0.07 -0.03 0.01 15 1 -0.38 0.31 0.24 -0.03 -0.20 -0.03 -0.03 -0.03 -0.00 16 1 0.18 -0.35 0.36 -0.19 0.29 -0.03 -0.09 -0.00 -0.02 17 1 0.09 0.01 -0.43 -0.34 -0.07 0.33 -0.09 -0.03 0.03 18 1 0.00 -0.07 0.21 0.02 -0.08 -0.04 -0.07 -0.04 0.08 19 1 0.15 -0.20 -0.05 -0.04 -0.09 -0.04 -0.09 -0.07 0.05 20 1 -0.06 -0.08 0.12 0.11 -0.09 0.05 -0.04 0.16 -0.14 21 1 -0.05 0.09 0.12 -0.04 0.01 0.04 0.05 -0.14 -0.14 7 8 9 A A A Frequencies -- 257.1461 276.7382 316.3921 Red. masses -- 1.6653 1.8921 4.0882 Frc consts -- 0.0649 0.0854 0.2411 IR Inten -- 0.4009 2.5846 7.0389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.05 0.06 -0.03 0.14 0.01 0.16 0.02 2 14 -0.00 0.02 -0.03 0.01 -0.03 -0.04 0.02 0.15 -0.02 3 6 -0.04 0.03 0.01 0.03 -0.04 -0.04 0.19 0.02 0.07 4 6 -0.06 -0.00 0.00 -0.03 -0.06 0.07 0.14 -0.08 0.04 5 6 -0.07 0.01 -0.02 0.03 0.07 -0.07 0.05 -0.02 -0.00 6 1 -0.04 0.02 -0.06 0.16 0.09 -0.29 -0.04 -0.10 -0.03 7 1 -0.12 0.04 -0.03 -0.16 0.26 -0.08 0.09 -0.02 0.01 8 1 -0.08 -0.02 -0.01 -0.21 -0.17 0.01 0.11 -0.11 0.03 9 1 -0.05 -0.02 0.02 -0.02 -0.07 0.28 0.15 -0.13 0.06 10 1 -0.01 0.08 0.07 0.12 -0.14 -0.09 0.28 0.02 0.10 11 1 -0.08 -0.03 0.05 0.03 0.05 -0.12 0.27 0.02 0.09 12 9 0.05 -0.00 -0.06 -0.06 0.09 0.01 -0.08 -0.11 -0.08 13 6 0.10 -0.09 0.09 0.01 -0.01 -0.05 -0.09 -0.13 -0.04 14 6 0.05 0.02 -0.00 -0.02 -0.00 0.00 -0.21 -0.08 0.04 15 1 0.39 -0.18 -0.16 -0.09 0.01 0.03 -0.21 -0.17 0.02 16 1 -0.12 0.34 -0.28 0.02 -0.00 0.06 -0.17 0.14 0.06 17 1 -0.14 -0.04 0.35 -0.03 -0.00 -0.02 -0.36 -0.12 0.18 18 1 0.12 -0.09 0.33 0.02 -0.00 -0.09 -0.14 -0.15 0.16 19 1 0.20 -0.31 0.01 0.00 0.03 -0.04 -0.01 -0.26 -0.09 20 1 -0.09 -0.09 0.12 -0.01 -0.32 0.37 -0.07 0.13 0.06 21 1 -0.05 0.10 0.12 0.19 0.24 0.37 -0.03 0.21 0.05 10 11 12 A A A Frequencies -- 442.5434 495.2716 591.3063 Red. masses -- 4.4071 2.0315 2.4698 Frc consts -- 0.5085 0.2936 0.5088 IR Inten -- 19.7201 2.1415 3.6083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 -0.00 -0.09 -0.02 0.00 -0.03 0.22 -0.04 2 14 0.20 -0.01 0.02 -0.01 -0.05 -0.03 -0.03 -0.00 0.03 3 6 0.02 0.20 0.01 0.07 -0.07 0.03 -0.11 -0.12 0.03 4 6 -0.11 0.05 -0.03 0.13 0.05 0.10 -0.01 -0.02 0.00 5 6 -0.16 -0.00 -0.01 -0.12 0.11 0.06 0.01 0.00 -0.02 6 1 -0.07 0.06 -0.03 -0.01 0.08 -0.29 -0.18 -0.09 0.11 7 1 -0.23 0.00 -0.03 -0.33 0.36 0.07 0.19 -0.09 0.01 8 1 -0.20 0.07 -0.04 0.42 0.17 0.19 0.11 -0.05 0.01 9 1 -0.04 -0.11 0.01 0.12 0.05 -0.26 -0.07 0.11 -0.08 10 1 0.04 0.31 0.11 0.08 -0.25 -0.11 -0.20 -0.40 -0.23 11 1 -0.07 0.04 0.10 0.06 0.14 -0.15 0.08 0.17 -0.16 12 9 -0.04 -0.03 0.13 -0.02 0.01 -0.02 0.02 -0.04 0.07 13 6 0.12 -0.11 -0.21 0.03 -0.01 -0.03 0.12 -0.06 -0.13 14 6 -0.07 -0.02 0.01 0.01 0.00 -0.00 0.05 0.02 -0.00 15 1 -0.26 -0.01 0.07 -0.00 -0.01 -0.00 -0.04 0.02 0.03 16 1 0.10 0.18 0.21 0.02 0.02 0.01 0.13 0.15 0.10 17 1 -0.25 -0.07 0.00 -0.00 -0.00 0.01 -0.06 -0.01 0.01 18 1 0.17 -0.08 -0.38 0.04 -0.00 0.00 0.18 -0.03 -0.20 19 1 -0.00 0.06 -0.13 0.06 -0.03 -0.04 0.15 0.03 -0.12 20 1 -0.16 0.06 -0.08 0.06 0.13 -0.14 -0.15 0.01 0.14 21 1 -0.17 -0.12 -0.05 -0.16 -0.18 -0.13 -0.03 0.44 0.12 13 14 15 A A A Frequencies -- 653.9879 701.8887 713.4776 Red. masses -- 1.8783 2.3616 1.8158 Frc consts -- 0.4733 0.6855 0.5446 IR Inten -- 9.4237 63.2400 30.9849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.08 0.04 -0.12 -0.06 -0.03 0.02 -0.09 2 14 0.02 -0.08 -0.04 0.11 0.10 0.01 0.07 -0.03 -0.05 3 6 0.07 0.05 0.00 -0.12 -0.06 0.07 0.00 -0.01 0.00 4 6 0.02 0.02 0.02 -0.06 -0.01 0.02 -0.00 0.03 0.02 5 6 -0.04 0.03 -0.00 -0.01 -0.04 -0.01 -0.02 0.02 -0.01 6 1 -0.18 -0.05 0.09 0.13 0.04 -0.08 -0.11 -0.01 0.07 7 1 0.10 -0.04 0.02 -0.05 0.09 0.02 0.11 -0.01 0.02 8 1 -0.02 0.01 0.01 0.29 0.06 0.10 0.04 0.04 0.03 9 1 0.06 -0.07 0.04 -0.14 0.16 -0.32 0.00 0.01 -0.03 10 1 0.10 0.11 0.06 -0.13 -0.41 -0.21 0.01 -0.03 -0.01 11 1 0.01 -0.01 0.04 -0.01 0.28 -0.19 -0.09 0.01 -0.04 12 9 0.02 0.00 -0.02 -0.02 -0.01 -0.05 0.01 -0.03 0.09 13 6 -0.02 -0.04 0.15 -0.03 -0.02 0.09 -0.09 0.12 -0.00 14 6 -0.02 -0.01 0.01 -0.03 -0.02 0.01 -0.04 -0.00 -0.01 15 1 0.14 0.21 0.01 0.06 0.10 0.01 -0.11 -0.27 -0.05 16 1 -0.12 -0.06 -0.12 -0.09 -0.03 -0.07 -0.05 -0.19 0.01 17 1 -0.10 -0.04 -0.17 -0.09 -0.03 -0.09 0.25 0.08 0.16 18 1 -0.02 -0.02 -0.37 -0.11 -0.03 -0.13 -0.06 0.11 0.54 19 1 -0.28 0.37 0.30 -0.17 0.19 0.18 0.04 -0.39 -0.15 20 1 -0.07 -0.19 0.13 0.06 -0.30 0.06 -0.04 -0.27 0.11 21 1 -0.09 0.42 0.14 0.00 0.09 0.08 -0.01 0.31 0.12 16 17 18 A A A Frequencies -- 719.4422 785.6669 846.6037 Red. masses -- 2.3065 2.9158 3.0030 Frc consts -- 0.7034 1.0604 1.2682 IR Inten -- 10.2136 85.3958 95.2253 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.08 0.03 -0.11 -0.12 -0.11 -0.07 -0.12 2 14 -0.08 -0.03 0.03 -0.12 0.10 -0.05 0.01 0.01 0.16 3 6 0.07 0.17 0.17 0.05 -0.00 -0.09 0.01 -0.05 -0.11 4 6 -0.01 0.03 -0.00 0.01 -0.02 0.03 0.09 0.07 0.09 5 6 -0.01 -0.01 -0.03 -0.02 0.01 0.05 0.04 -0.00 -0.03 6 1 -0.04 0.04 0.18 0.10 0.03 -0.10 -0.06 -0.08 -0.03 7 1 0.14 -0.15 -0.03 -0.02 0.22 0.11 0.16 0.08 0.04 8 1 0.03 -0.06 -0.02 0.10 0.18 0.11 -0.08 0.16 0.10 9 1 0.04 -0.10 -0.02 0.01 -0.05 -0.16 0.08 0.09 0.21 10 1 0.02 -0.20 -0.15 0.18 0.25 0.16 -0.12 0.24 0.07 11 1 0.49 0.50 0.01 -0.10 -0.24 0.07 -0.40 -0.32 0.00 12 9 -0.02 0.01 -0.05 0.07 -0.06 0.16 -0.03 0.04 -0.15 13 6 0.02 -0.00 -0.06 0.04 -0.05 -0.03 0.02 -0.01 -0.05 14 6 0.03 0.02 0.00 0.02 -0.00 -0.00 0.02 0.01 -0.02 15 1 -0.01 -0.04 0.00 0.01 0.10 0.02 -0.13 -0.09 0.01 16 1 0.06 0.02 0.04 0.06 0.13 0.02 0.15 0.11 0.14 17 1 0.07 0.03 0.05 -0.14 -0.05 -0.05 -0.01 0.00 0.08 18 1 0.10 0.02 0.04 -0.03 -0.06 -0.18 0.05 -0.01 0.02 19 1 0.12 -0.08 -0.10 0.05 0.13 0.01 -0.09 -0.11 -0.04 20 1 0.04 -0.38 0.10 0.27 -0.54 0.11 -0.21 -0.39 0.13 21 1 0.11 0.10 0.10 0.05 0.18 0.10 0.07 0.21 0.14 19 20 21 A A A Frequencies -- 850.8250 864.0511 930.9533 Red. masses -- 3.0022 2.1929 1.1985 Frc consts -- 1.2805 0.9646 0.6120 IR Inten -- 14.3328 19.1847 1.1888 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.02 0.14 0.11 -0.02 0.01 -0.01 0.03 2 14 0.03 0.00 0.06 -0.00 -0.04 0.05 -0.01 -0.01 -0.00 3 6 0.12 -0.16 0.00 -0.05 0.13 -0.06 0.03 0.00 -0.02 4 6 -0.14 -0.04 -0.16 -0.06 -0.13 0.03 -0.06 -0.01 0.06 5 6 -0.15 0.18 0.11 -0.04 -0.11 0.05 -0.02 0.03 -0.08 6 1 -0.13 0.30 0.39 0.07 -0.17 -0.36 -0.21 -0.01 0.23 7 1 0.03 0.02 0.12 -0.17 0.32 0.13 0.32 -0.11 -0.00 8 1 -0.11 -0.01 -0.14 0.26 0.21 0.18 0.32 -0.04 0.10 9 1 -0.08 -0.19 -0.23 -0.06 -0.17 -0.45 -0.12 0.10 -0.28 10 1 0.04 -0.04 0.07 0.10 0.19 0.05 0.45 -0.02 0.14 11 1 0.27 -0.31 0.15 -0.03 0.02 0.03 -0.22 0.02 -0.09 12 9 -0.02 0.01 -0.06 -0.01 0.02 -0.04 0.00 0.01 0.00 13 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.00 14 6 -0.00 0.00 -0.01 0.00 0.02 -0.01 0.01 -0.01 -0.00 15 1 -0.05 -0.05 -0.00 -0.07 -0.11 -0.02 -0.00 0.04 0.01 16 1 0.04 0.02 0.05 0.04 -0.05 0.05 0.02 0.06 0.01 17 1 0.02 0.01 0.04 0.13 0.06 0.08 -0.08 -0.03 -0.02 18 1 0.03 0.01 0.02 0.15 0.06 0.04 -0.09 -0.03 0.01 19 1 -0.05 -0.05 -0.01 -0.07 -0.11 -0.02 0.02 0.01 -0.01 20 1 0.40 -0.15 0.02 0.06 0.06 0.03 -0.25 0.10 0.01 21 1 0.15 0.06 0.03 0.03 0.21 0.02 0.40 -0.18 0.01 22 23 24 A A A Frequencies -- 953.9845 973.5674 980.9583 Red. masses -- 1.6874 1.3946 1.4011 Frc consts -- 0.9048 0.7788 0.7944 IR Inten -- 1.1564 3.2914 6.2057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.01 2 14 -0.01 -0.02 -0.00 0.00 -0.01 0.03 -0.02 0.03 0.00 3 6 0.07 -0.05 0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 4 6 -0.14 0.05 -0.03 -0.01 -0.00 0.00 0.02 0.00 0.01 5 6 0.15 -0.02 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.02 6 1 0.40 0.14 -0.09 0.01 -0.02 -0.04 -0.06 0.01 0.06 7 1 -0.01 0.20 0.04 0.03 0.09 0.05 0.02 -0.09 -0.04 8 1 0.06 0.17 0.04 -0.03 0.11 0.04 0.03 -0.08 -0.01 9 1 -0.23 0.27 -0.17 0.00 -0.04 -0.04 0.00 0.05 0.04 10 1 0.27 -0.02 0.11 -0.09 0.05 -0.01 0.08 -0.01 0.03 11 1 0.34 -0.10 0.13 0.05 -0.05 0.04 -0.08 0.01 -0.04 12 9 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 13 6 0.00 -0.01 0.01 0.06 0.09 -0.02 0.11 0.00 0.05 14 6 -0.01 0.01 -0.01 -0.10 -0.10 0.03 -0.12 -0.01 -0.05 15 1 -0.04 -0.07 -0.01 0.26 0.20 -0.02 -0.14 -0.32 -0.11 16 1 0.01 -0.05 0.02 -0.32 -0.15 -0.27 -0.14 -0.35 -0.03 17 1 0.07 0.03 0.04 -0.15 -0.11 -0.24 0.31 0.11 0.10 18 1 0.11 0.03 -0.03 0.02 0.07 0.08 0.65 0.20 -0.18 19 1 -0.07 -0.02 0.02 0.66 0.20 -0.15 -0.10 0.04 0.11 20 1 -0.37 0.08 0.00 -0.09 -0.02 0.02 0.08 -0.02 -0.01 21 1 -0.30 0.11 0.02 0.06 0.03 0.02 0.04 -0.07 -0.01 25 26 27 A A A Frequencies -- 1023.1394 1026.4695 1053.7334 Red. masses -- 2.6981 2.0514 1.0800 Frc consts -- 1.6641 1.2735 0.7065 IR Inten -- 4.9529 34.4568 11.7082 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.03 -0.00 0.07 0.03 -0.00 -0.01 -0.01 0.01 2 14 -0.00 0.01 -0.00 -0.02 -0.02 -0.00 0.00 0.01 -0.03 3 6 0.10 -0.10 0.03 0.03 -0.03 0.03 0.01 -0.02 0.02 4 6 -0.06 0.20 0.06 -0.03 0.09 0.01 -0.00 0.00 0.01 5 6 -0.12 -0.15 -0.08 -0.04 -0.08 -0.03 -0.01 -0.00 0.00 6 1 -0.20 -0.26 -0.21 -0.04 -0.11 -0.13 -0.12 -0.12 -0.07 7 1 -0.23 -0.16 -0.12 -0.21 -0.12 -0.09 0.25 0.24 0.16 8 1 -0.18 0.32 0.08 -0.06 0.06 -0.00 -0.14 0.34 0.10 9 1 -0.11 0.33 0.16 -0.06 0.18 0.09 0.07 -0.18 -0.04 10 1 0.04 -0.04 0.05 0.11 -0.06 0.03 -0.42 0.05 -0.11 11 1 0.08 -0.13 0.04 0.05 0.01 0.00 0.28 -0.07 0.12 12 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 13 6 -0.08 -0.08 -0.05 0.12 0.14 0.08 0.02 0.00 0.03 14 6 0.02 0.07 0.07 -0.03 -0.12 -0.12 -0.00 -0.00 -0.03 15 1 0.24 0.07 -0.00 -0.40 -0.11 0.01 -0.11 -0.07 -0.01 16 1 -0.15 -0.19 -0.13 0.26 0.32 0.22 0.06 0.02 0.06 17 1 0.25 0.14 -0.02 -0.42 -0.23 0.04 -0.01 -0.00 0.05 18 1 0.12 -0.01 -0.09 -0.19 0.02 0.14 0.01 0.00 -0.03 19 1 0.08 -0.01 -0.07 -0.11 0.02 0.11 -0.12 0.00 0.07 20 1 0.08 0.04 0.00 0.16 0.00 -0.01 -0.31 0.08 0.02 21 1 0.15 0.01 -0.01 -0.09 0.07 -0.02 0.42 -0.15 0.03 28 29 30 A A A Frequencies -- 1104.7053 1182.6351 1225.4766 Red. masses -- 1.2141 1.6405 1.4918 Frc consts -- 0.8730 1.3518 1.3200 IR Inten -- 47.7794 3.5861 0.3846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.02 0.11 -0.07 -0.03 -0.03 0.03 -0.05 2 14 0.02 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 3 6 -0.07 0.02 -0.04 -0.12 -0.01 -0.07 -0.05 -0.01 0.05 4 6 0.01 -0.04 -0.00 0.09 -0.00 0.03 0.04 0.04 -0.12 5 6 0.03 0.03 0.01 -0.09 0.04 0.02 -0.01 -0.05 0.12 6 1 -0.31 -0.31 -0.17 -0.02 0.13 0.13 0.09 -0.08 -0.18 7 1 0.05 0.02 0.01 -0.08 -0.10 -0.02 -0.13 0.21 0.16 8 1 0.03 0.01 0.02 0.01 -0.13 -0.02 -0.19 -0.09 -0.20 9 1 -0.17 0.40 0.08 0.04 0.13 0.16 0.07 -0.01 0.19 10 1 0.16 0.06 0.08 0.24 0.07 0.14 0.49 -0.18 0.14 11 1 0.47 -0.05 0.16 0.56 -0.08 0.16 -0.19 0.16 -0.13 12 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.02 0.02 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 16 1 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.01 17 1 -0.01 -0.00 -0.02 -0.01 -0.01 0.00 0.02 0.01 0.00 18 1 -0.02 -0.01 0.02 0.01 0.01 0.00 -0.02 -0.01 -0.01 19 1 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.00 20 1 0.45 -0.17 0.00 -0.56 0.17 -0.02 -0.21 -0.06 0.05 21 1 0.16 -0.15 -0.03 -0.15 0.18 0.06 0.52 -0.08 0.02 31 32 33 A A A Frequencies -- 1265.0299 1276.1793 1283.8057 Red. masses -- 1.2442 1.5014 1.3289 Frc consts -- 1.1732 1.4407 1.2905 IR Inten -- 1.4442 4.7511 7.7923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.06 -0.05 -0.01 2 14 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 3 6 0.01 0.01 -0.00 0.02 0.01 -0.00 0.09 0.03 0.02 4 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.05 -0.05 5 6 0.00 0.01 0.01 -0.01 -0.00 0.02 -0.01 0.04 0.07 6 1 -0.03 -0.03 -0.02 0.01 0.01 0.00 -0.29 -0.26 -0.15 7 1 -0.03 -0.00 -0.00 -0.03 0.01 0.02 0.03 0.13 0.11 8 1 0.03 -0.06 -0.01 0.04 -0.08 -0.02 0.10 -0.28 -0.11 9 1 -0.04 0.08 0.01 -0.06 0.14 0.03 -0.25 0.52 0.10 10 1 -0.04 0.02 -0.02 -0.08 0.02 -0.03 -0.29 0.02 -0.15 11 1 -0.02 -0.01 0.00 -0.05 -0.01 -0.01 -0.25 -0.00 -0.04 12 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.01 -0.06 0.05 -0.17 -0.02 0.07 0.03 0.01 -0.02 14 6 -0.04 0.08 -0.08 0.07 -0.03 -0.06 -0.00 -0.01 0.02 15 1 -0.19 -0.27 -0.11 -0.20 0.06 0.05 0.04 0.02 0.01 16 1 0.10 -0.14 0.14 0.20 0.22 0.10 -0.04 -0.01 -0.03 17 1 0.20 0.15 0.22 -0.20 -0.11 0.09 -0.00 -0.01 -0.04 18 1 -0.47 -0.23 -0.08 0.59 0.25 -0.16 -0.01 -0.00 0.03 19 1 0.54 0.34 0.01 0.50 0.07 -0.10 -0.15 -0.06 0.02 20 1 -0.03 -0.00 0.00 -0.04 -0.00 0.01 -0.28 0.09 -0.02 21 1 -0.01 0.02 0.00 0.08 -0.02 0.00 -0.11 0.09 0.05 34 35 36 A A A Frequencies -- 1287.5970 1345.1560 1350.9212 Red. masses -- 1.1919 1.3715 1.2683 Frc consts -- 1.1643 1.4621 1.3637 IR Inten -- 0.8781 1.5972 1.0590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.00 0.02 0.02 0.00 -0.01 -0.03 2 14 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 3 6 0.03 0.02 -0.03 0.01 0.02 0.02 0.00 0.01 0.03 4 6 -0.00 -0.02 0.05 0.07 -0.09 -0.03 0.02 -0.10 -0.02 5 6 -0.02 -0.04 0.03 -0.10 -0.06 -0.06 0.05 0.08 0.02 6 1 0.35 0.29 0.14 0.29 0.37 0.25 -0.08 -0.03 -0.02 7 1 -0.35 -0.21 -0.12 0.32 0.26 0.17 -0.37 -0.46 -0.27 8 1 0.21 -0.27 0.01 -0.18 0.35 0.08 -0.20 0.62 0.19 9 1 -0.10 0.22 0.03 -0.15 0.47 0.18 -0.07 0.10 0.01 10 1 -0.30 0.11 -0.10 0.05 -0.02 0.01 0.08 -0.09 -0.01 11 1 0.11 -0.09 0.07 -0.10 0.06 -0.04 -0.15 0.03 -0.02 12 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.02 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 16 1 -0.03 -0.01 -0.02 -0.00 -0.02 -0.00 0.00 0.00 0.00 17 1 0.01 0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 18 1 -0.06 -0.02 0.02 -0.05 -0.02 0.01 0.01 0.00 -0.01 19 1 -0.09 -0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.04 -0.08 0.05 0.14 0.01 -0.01 -0.14 0.04 -0.03 21 1 0.47 -0.10 -0.01 -0.07 0.01 -0.01 0.11 0.05 0.04 37 38 39 A A A Frequencies -- 1417.4227 1449.7832 1452.8483 Red. masses -- 1.1916 1.0824 1.0798 Frc consts -- 1.4106 1.3404 1.3429 IR Inten -- 1.1657 8.3037 3.5708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.04 -0.06 -0.00 0.02 0.02 -0.00 2 14 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.06 0.00 4 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 5 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 6 1 0.00 0.00 0.00 0.05 0.01 -0.04 -0.06 -0.02 0.07 7 1 0.01 0.01 0.00 0.04 -0.03 0.01 -0.10 0.04 -0.02 8 1 0.00 0.00 0.00 0.06 -0.01 0.01 -0.11 -0.01 -0.01 9 1 -0.00 0.01 0.00 0.01 -0.02 0.05 -0.04 0.05 -0.10 10 1 -0.01 -0.00 -0.01 -0.02 0.07 0.05 -0.12 0.44 0.31 11 1 0.00 -0.00 0.00 0.02 0.06 -0.05 0.09 0.43 -0.34 12 9 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 14 6 -0.09 -0.08 -0.04 0.01 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.38 0.44 -0.05 -0.03 -0.05 -0.00 -0.00 -0.01 -0.00 16 1 0.25 0.37 0.33 0.00 0.01 -0.01 0.01 0.01 0.01 17 1 0.52 0.13 0.20 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 18 1 0.01 0.01 0.04 0.10 0.01 0.37 0.08 0.01 0.30 19 1 -0.01 0.04 0.01 -0.07 0.37 0.09 -0.06 0.29 0.07 20 1 0.00 0.02 -0.01 0.22 0.40 -0.36 -0.11 -0.18 0.17 21 1 0.00 0.01 0.01 0.22 0.39 0.36 -0.09 -0.18 -0.17 40 41 42 A A A Frequencies -- 1455.2542 1497.0303 1504.3474 Red. masses -- 1.0820 1.0817 1.0467 Frc consts -- 1.3500 1.4283 1.3956 IR Inten -- 9.4623 5.2109 5.3015 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 2 14 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.05 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.01 0.00 -0.00 -0.04 -0.01 -0.05 -0.01 -0.00 -0.01 5 6 -0.01 0.00 0.00 0.04 -0.02 -0.03 -0.01 0.01 0.00 6 1 0.00 0.01 -0.01 -0.21 -0.04 0.39 0.04 0.01 -0.08 7 1 0.02 -0.01 0.00 -0.31 0.33 -0.02 0.07 -0.07 0.01 8 1 0.00 0.01 -0.00 0.50 0.18 0.11 0.10 0.03 0.02 9 1 0.01 -0.01 0.01 0.06 -0.13 0.52 0.01 -0.02 0.09 10 1 0.09 -0.32 -0.23 0.00 0.01 0.01 -0.01 0.02 0.01 11 1 -0.08 -0.31 0.25 0.01 0.01 -0.01 0.00 0.02 -0.02 12 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 -0.01 -0.04 -0.04 -0.00 -0.00 -0.00 0.02 -0.00 -0.02 14 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.04 15 1 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.14 0.51 0.15 16 1 0.02 0.01 0.00 -0.00 0.01 -0.00 -0.09 -0.41 -0.11 17 1 -0.03 -0.01 -0.02 0.01 0.00 -0.02 -0.15 -0.05 0.66 18 1 0.14 0.02 0.48 0.01 0.00 0.01 -0.01 -0.01 0.04 19 1 -0.10 0.48 0.12 -0.00 0.01 0.00 -0.06 0.01 0.00 20 1 -0.11 -0.18 0.17 -0.01 -0.01 0.01 0.00 -0.01 0.01 21 1 -0.10 -0.19 -0.17 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 43 44 45 A A A Frequencies -- 1505.5300 1509.1686 3005.9905 Red. masses -- 1.0916 1.0385 1.0656 Frc consts -- 1.4578 1.3936 5.6731 IR Inten -- 1.9033 5.9014 6.2297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 2 14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 4 6 0.04 0.01 0.04 0.00 0.00 0.00 -0.01 0.01 -0.05 5 6 0.05 -0.03 -0.03 0.01 -0.00 -0.00 -0.01 -0.01 0.02 6 1 -0.22 -0.05 0.46 -0.02 -0.01 0.04 0.00 -0.01 0.01 7 1 -0.38 0.37 -0.03 -0.04 0.03 -0.00 0.09 0.09 -0.30 8 1 -0.40 -0.12 -0.09 -0.03 -0.01 -0.01 -0.10 -0.20 0.58 9 1 -0.03 0.09 -0.40 -0.00 0.01 -0.03 0.17 0.08 -0.02 10 1 0.03 -0.09 -0.06 0.00 -0.01 -0.01 0.02 0.04 -0.06 11 1 -0.03 -0.08 0.07 -0.00 -0.01 0.01 0.00 -0.02 -0.03 12 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.02 0.04 14 6 0.01 -0.00 -0.01 -0.02 0.04 -0.02 0.00 -0.00 -0.00 15 1 -0.08 0.12 0.05 0.53 -0.12 -0.21 0.01 -0.01 0.03 16 1 -0.05 -0.05 -0.07 0.29 -0.42 0.45 -0.04 0.00 0.03 17 1 0.01 -0.00 0.14 -0.42 -0.10 0.03 -0.01 0.03 -0.00 18 1 -0.01 -0.01 -0.00 0.05 0.04 0.01 0.14 -0.38 0.00 19 1 -0.01 -0.00 0.00 -0.03 -0.03 -0.01 -0.14 0.13 -0.49 20 1 0.04 0.07 -0.07 0.01 0.01 -0.01 -0.00 -0.00 -0.01 21 1 0.05 0.07 0.07 0.02 0.01 0.01 -0.03 -0.07 0.09 46 47 48 A A A Frequencies -- 3006.7168 3013.7673 3018.3746 Red. masses -- 1.0640 1.0636 1.0643 Frc consts -- 5.6671 5.6915 5.7131 IR Inten -- 30.6503 22.4674 24.0951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.02 0.05 -0.03 2 14 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.01 0.01 -0.04 -0.02 -0.00 -0.02 -0.01 -0.00 -0.00 5 6 -0.01 -0.01 0.02 0.04 -0.01 -0.04 0.02 -0.02 -0.01 6 1 0.01 -0.02 0.01 -0.22 0.29 -0.12 -0.22 0.29 -0.11 7 1 0.08 0.08 -0.25 -0.20 -0.20 0.65 -0.07 -0.08 0.23 8 1 -0.09 -0.18 0.54 -0.05 -0.10 0.29 -0.00 -0.01 0.02 9 1 0.17 0.08 -0.02 0.28 0.12 -0.02 0.08 0.04 -0.00 10 1 0.02 0.03 -0.04 0.01 0.02 -0.02 0.00 0.00 -0.00 11 1 0.01 -0.03 -0.04 0.00 -0.02 -0.02 0.00 -0.01 -0.01 12 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 -0.02 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.01 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.01 16 1 0.05 -0.01 -0.04 -0.01 0.00 0.01 0.02 -0.00 -0.01 17 1 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 18 1 -0.16 0.44 -0.00 0.01 -0.03 -0.00 -0.02 0.07 0.00 19 1 0.15 -0.14 0.53 -0.01 0.01 -0.03 0.01 -0.01 0.03 20 1 0.00 0.01 0.02 0.01 0.02 0.05 -0.06 -0.15 -0.26 21 1 -0.00 0.00 -0.00 0.08 0.22 -0.32 -0.18 -0.45 0.67 49 50 51 A A A Frequencies -- 3022.5317 3028.0978 3038.8752 Red. masses -- 1.0354 1.0654 1.0992 Frc consts -- 5.5730 5.7556 5.9807 IR Inten -- 40.0391 13.9919 7.4318 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 14 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.02 0.06 -0.03 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 1 0.01 -0.01 0.00 0.02 -0.03 0.01 0.01 -0.02 0.01 7 1 -0.00 -0.00 0.01 0.01 0.02 -0.05 -0.00 -0.00 0.01 8 1 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 0.24 0.11 -0.01 -0.01 -0.00 0.00 10 1 0.00 0.01 -0.01 -0.28 -0.49 0.67 -0.00 -0.00 0.01 11 1 -0.00 0.00 0.01 0.08 -0.22 -0.31 0.00 -0.00 -0.00 12 9 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 0.04 14 6 -0.04 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 15 1 0.13 -0.12 0.45 0.00 -0.00 0.01 0.05 -0.04 0.17 16 1 0.49 -0.06 -0.37 0.01 -0.00 -0.00 0.07 -0.00 -0.06 17 1 -0.19 0.58 -0.00 -0.00 0.01 -0.00 0.04 -0.13 -0.00 18 1 0.02 -0.05 -0.00 0.01 -0.01 -0.00 -0.25 0.71 0.02 19 1 0.01 -0.01 0.03 -0.00 0.00 -0.01 -0.14 0.13 -0.57 20 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 21 1 0.01 0.02 -0.02 0.00 -0.00 0.00 0.01 0.02 -0.02 52 53 54 A A A Frequencies -- 3053.2468 3058.1346 3075.7254 Red. masses -- 1.0919 1.1011 1.1018 Frc consts -- 5.9973 6.0670 6.1412 IR Inten -- 47.5482 48.4953 32.5345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 2 14 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 4 6 -0.05 -0.03 0.01 -0.05 -0.03 0.03 -0.00 -0.00 0.00 5 6 -0.03 0.05 -0.03 0.02 -0.04 0.05 -0.00 -0.00 0.00 6 1 0.38 -0.49 0.18 -0.32 0.41 -0.15 -0.00 0.00 -0.00 7 1 -0.06 -0.05 0.17 0.13 0.11 -0.39 0.00 0.00 -0.01 8 1 0.01 0.04 -0.12 0.04 0.11 -0.33 0.00 0.00 -0.01 9 1 0.61 0.26 -0.03 0.50 0.21 -0.02 0.01 0.00 -0.00 10 1 0.05 0.09 -0.13 0.03 0.05 -0.07 0.01 0.01 -0.01 11 1 -0.03 0.08 0.11 -0.04 0.13 0.17 0.01 -0.02 -0.02 12 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 14 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 -0.05 -0.04 15 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.05 -0.04 0.11 16 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.58 0.05 0.44 17 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.18 0.62 -0.02 18 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.06 0.16 0.00 19 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 20 1 -0.02 -0.05 -0.07 0.03 0.09 0.13 -0.01 -0.02 -0.02 21 1 -0.03 -0.07 0.11 0.03 0.06 -0.09 0.00 0.01 -0.02 55 56 57 A A A Frequencies -- 3081.8236 3084.9428 3088.6950 Red. masses -- 1.0982 1.0948 1.1016 Frc consts -- 6.1452 6.1390 6.1918 IR Inten -- 18.4624 19.0890 28.3760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 -0.03 -0.08 -0.00 -0.00 -0.00 2 14 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.02 -0.02 -0.08 0.00 -0.00 -0.01 0.00 -0.00 -0.00 4 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 6 1 0.02 -0.02 0.01 0.03 -0.04 0.01 0.00 -0.00 0.00 7 1 -0.01 -0.01 0.03 -0.04 -0.04 0.13 -0.00 -0.00 0.01 8 1 -0.02 -0.05 0.15 -0.01 -0.01 0.04 -0.00 -0.00 0.01 9 1 -0.08 -0.04 0.00 -0.03 -0.01 0.00 -0.01 -0.00 0.00 10 1 -0.13 -0.25 0.31 -0.01 -0.03 0.03 -0.00 -0.01 0.01 11 1 -0.17 0.54 0.67 -0.01 0.04 0.05 -0.00 0.01 0.02 12 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.05 -0.08 15 1 -0.00 0.00 -0.02 -0.01 0.01 -0.04 0.24 -0.19 0.78 16 1 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.21 0.03 0.14 17 1 -0.01 0.03 -0.00 -0.02 0.05 -0.00 0.13 -0.39 -0.01 18 1 -0.01 0.01 0.00 -0.00 0.01 0.00 0.04 -0.11 -0.00 19 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.03 0.15 20 1 -0.02 -0.05 -0.08 0.19 0.51 0.75 0.01 0.03 0.04 21 1 0.00 0.01 -0.01 -0.07 -0.19 0.24 -0.00 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 14 and mass 28.97650 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 1 and mass 1.00783 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 9 and mass 18.99840 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 133.07663 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 666.885190 1626.698102 1669.186876 X 0.999720 0.020958 -0.011022 Y -0.013911 0.896497 0.442832 Z 0.019162 -0.442554 0.896537 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12988 0.05325 0.05189 Rotational constants (GHZ): 2.70622 1.10945 1.08121 Zero-point vibrational energy 472655.2 (Joules/Mol) 112.96730 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.38 107.91 166.23 242.93 295.18 (Kelvin) 366.60 369.98 398.16 455.22 636.72 712.59 850.76 940.94 1009.86 1026.54 1035.12 1130.40 1218.07 1224.15 1243.18 1339.43 1372.57 1400.75 1411.38 1472.07 1476.86 1516.09 1589.42 1701.55 1763.19 1820.10 1836.14 1847.11 1852.56 1935.38 1943.67 2039.36 2085.91 2090.32 2093.79 2153.89 2164.42 2166.12 2171.36 4324.95 4325.99 4336.14 4342.77 4348.75 4356.76 4372.26 4392.94 4399.97 4425.28 4434.06 4438.54 4443.94 Zero-point correction= 0.180025 (Hartree/Particle) Thermal correction to Energy= 0.189976 Thermal correction to Enthalpy= 0.190920 Thermal correction to Gibbs Free Energy= 0.144734 Sum of electronic and zero-point Energies= -625.854833 Sum of electronic and thermal Energies= -625.844882 Sum of electronic and thermal Enthalpies= -625.843938 Sum of electronic and thermal Free Energies= -625.890124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.211 36.771 97.207 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 28.984 Vibrational 117.434 30.810 27.654 Vibration 1 0.596 1.976 4.648 Vibration 2 0.599 1.966 4.018 Vibration 3 0.608 1.937 3.174 Vibration 4 0.625 1.881 2.448 Vibration 5 0.640 1.833 2.086 Vibration 6 0.665 1.755 1.697 Vibration 7 0.667 1.751 1.681 Vibration 8 0.678 1.716 1.554 Vibration 9 0.703 1.642 1.329 Vibration 10 0.802 1.377 0.819 Vibration 11 0.851 1.261 0.670 Vibration 12 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.267445D-66 -66.572765 -153.289457 Total V=0 0.170939D+17 16.232842 37.377500 Vib (Bot) 0.920134D-80 -80.036149 -184.290044 Vib (Bot) 1 0.379302D+01 0.578985 1.333162 Vib (Bot) 2 0.274804D+01 0.439023 1.010887 Vib (Bot) 3 0.177060D+01 0.248122 0.571321 Vib (Bot) 4 0.119401D+01 0.077010 0.177321 Vib (Bot) 5 0.969963D+00 -0.013245 -0.030497 Vib (Bot) 6 0.764215D+00 -0.116785 -0.268907 Vib (Bot) 7 0.756390D+00 -0.121254 -0.279198 Vib (Bot) 8 0.695931D+00 -0.157434 -0.362504 Vib (Bot) 9 0.595419D+00 -0.225177 -0.518490 Vib (Bot) 10 0.389838D+00 -0.409115 -0.942023 Vib (Bot) 11 0.333234D+00 -0.477251 -1.098911 Vib (Bot) 12 0.254780D+00 -0.593835 -1.367355 Vib (V=0) 0.588110D+03 2.769459 6.376914 Vib (V=0) 1 0.432583D+01 0.636069 1.464604 Vib (V=0) 2 0.329315D+01 0.517612 1.191846 Vib (V=0) 3 0.233985D+01 0.369188 0.850086 Vib (V=0) 4 0.179448D+01 0.253938 0.584714 Vib (V=0) 5 0.159125D+01 0.201739 0.464521 Vib (V=0) 6 0.141325D+01 0.150219 0.345891 Vib (V=0) 7 0.140671D+01 0.148205 0.341255 Vib (V=0) 8 0.135693D+01 0.132556 0.305221 Vib (V=0) 9 0.127751D+01 0.106365 0.244914 Vib (V=0) 10 0.113401D+01 0.054618 0.125764 Vib (V=0) 11 0.110087D+01 0.041736 0.096101 Vib (V=0) 12 0.106117D+01 0.025785 0.059373 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.603402D+08 7.780607 17.915509 Rotational 0.481700D+06 5.682777 13.085078 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000462 -0.000000353 0.000000408 2 14 -0.000000074 0.000000213 0.000000388 3 6 0.000000029 0.000000945 -0.000000046 4 6 -0.000000318 -0.000000159 0.000000382 5 6 0.000000589 -0.000000256 -0.000000019 6 1 0.000000366 -0.000000490 0.000000526 7 1 0.000000537 0.000000114 0.000000702 8 1 -0.000000118 0.000000543 -0.000000028 9 1 0.000000449 0.000000407 0.000000514 10 1 0.000000232 0.000000471 0.000000727 11 1 -0.000000222 0.000000836 0.000000215 12 9 0.000000266 0.000000065 0.000000373 13 6 0.000000017 -0.000000263 -0.000000470 14 6 -0.000000540 -0.000000448 -0.000000743 15 1 -0.000000131 -0.000000325 -0.000000378 16 1 -0.000000699 -0.000000039 -0.000000773 17 1 -0.000000178 -0.000000613 -0.000000479 18 1 -0.000000518 0.000000446 -0.000000486 19 1 -0.000000506 0.000000279 -0.000000545 20 1 0.000000252 -0.000000901 0.000000017 21 1 0.000000104 -0.000000473 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000945 RMS 0.000000443 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C -0.6874936291362 -1.1725190615777 -0.8121364198176 Si 0.2534815832788 0.2477724117377 -0.0041726934297 C -1.2092916478422 0.9507890418754 0.9586623337165 C -2.3108125496973 -0.1273863421464 0.7942689345548 C -2.1704430924061 -0.7824516594207 -0.5947995971160 H -2.8390573684367 -1.6417684416802 -0.6949120298851 H -2.4699860959164 -0.0604953220838 -1.3621957380935 H -2.1824376895210 -0.8975537491172 1.5631853992753 H -3.3117732691735 0.2888970031629 0.9354716199811 H -1.5197530208891 1.8887511478524 0.4866930375359 H -1.0025331183758 1.1766379103049 2.0065113629149 F 0.7304161904981 1.3154745741636 -1.1398098612902 C 1.7833720131146 -0.2011549089293 0.9809281649865 C 2.9102686208122 -0.8523008801417 0.1610336652277 H 3.2517106149023 -0.1905223626330 -0.6376130434589 H 3.7744671864920 -1.0869559922022 0.7874844791016 H 2.5814034819837 -1.7851836560154 -0.3040337486456 H 2.1521185991771 0.7097359726011 1.4657589662352 H 1.4738008050063 -0.8670536611912 1.7952521827068 H -0.4441620844348 -1.3306970191851 -1.8642175544445 H -0.4649103905314 -2.1087920820888 -0.2878284261646 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.965242 Inertia moments : X= 666.88519 , Y= 1626.69810 , Z= 1669.18688 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Data Source Definition ================================================== Main data sources ----------------- Harmonic data taken from: current calculation Anharmonic data taken from: current calculation ================================================== Input Data Extraction and Preparation ================================================== Data for Harmonic Potential Energy Surface ------------------------------------------ Definition of the model system: Active modes -------------------------------------------- The 57 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable CUBIC force constant i= 40,j= 46,k= 52 - Fjik is NULL while MEAN(Fijk,Fjik) = 0.95434121 cm^-1 WARNING: Unreliable CUBIC force constant i= 37,j= 34,k= 53 - Fjik is NULL while Fijk = -0.78636418 cm^-1 WARNING: Unreliable CUBIC force constant i= 36,j= 25,k= 57 - Fjik is NULL while Fijk = -1.32044536 cm^-1 WARNING: Unreliable CUBIC force constant i= 35,j= 27,k= 52 - Fjik = -0.60808109 cm^-1 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 27,j= 27,k= 47,l= 47 - Fjjii = 0.26102390 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 27,j= 35,k= 52 - Fjik = -0.60866111 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 25,j= 24,k= 52 - Fjik = 0.52462526 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 24,j= 25,k= 52 - Fjik = 0.52543343 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 21,j= 21,k= 28,l= 28 - Fjjii = 0.09624374 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 21,j= 21,k= 23,l= 23 - Fjjii = 0.06349123 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 21,j= 21,k= 22,l= 22 - Fjjii = 0.07262030 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 21,j= 9,k= 46 - Fjik is NULL while Fijk = 0.21616862 cm^-1 WARNING: Unreliable QUARTIC force constant i= 19,j= 19,k= 21,l= 21 - Fjjii is NULL while Fiijj = 0.11040939 cm^-1 WARNING: Unreliable QUARTIC force constant i= 18,j= 18,k= 23,l= 23 - Fjjii is NULL while Fiijj = 0.09421842 cm^-1 WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 27,l= 27 - Fjjii = 0.06502939 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 18,l= 18 - Fjjii is NULL while Fiijj = -0.11923303 cm^-1 WARNING: Unreliable CUBIC force constant i= 17,j= 16,k= 35 - Fjik is NULL while Fijk = 0.23007304 cm^-1 WARNING: Unreliable QUARTIC force constant i= 16,j= 16,k= 30,l= 30 - Fjjii = 0.17968568 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 16,j= 16,k= 29,l= 29 - Fjjii = 0.10737210 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 16,j= 16,k= 24,l= 24 - Fjjii = 0.13813373 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 16,j= 16,k= 19,l= 19 - Fjjii is NULL while Fiijj = -0.14107601 cm^-1 WARNING: Unreliable QUARTIC force constant i= 15,j= 15,k= 18,l= 18 - Fjjii = 0.14054004 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 15,j= 14,k= 43 - Fjik = 0.26807574 cm^-1 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 52,l= 52 - Fjjii = 0.68820536 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 47,l= 47 - Fjjii = 0.25628071 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 42,l= 42 - Fjjii = 0.21125579 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 39,l= 39 - Fjjii = 0.20792183 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 30,l= 30 - Fjjii = 0.12719713 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 29,l= 29 - Fjjii = 0.07026324 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 28,l= 28 - Fjjii = 0.12230120 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 25,l= 25 - Fjjii = 0.17264759 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 24,l= 24 - Fjjii = 0.07006784 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 23,l= 23 - Fjjii = 0.06826242 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 22,l= 22 - Fjjii = 0.07014696 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 17,l= 17 - Fjjii = 0.07368416 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 14,j= 15,k= 43 - Fjik = 0.26842860 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 12,j= 6,k= 34 - Fjik is NULL while Fijk = -0.11342021 cm^-1 WARNING: Unreliable QUARTIC force constant i= 9,j= 9,k= 22,l= 22 - Fjjii is NULL while Fiijj = -0.03598468 cm^-1 WARNING: Unreliable CUBIC force constant i= 9,j= 21,k= 46 - Fjik = 0.21725622 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 8,j= 8,k= 28 - Fjik and Fijk differ by 15.7% WARNING: Unreliable CUBIC force constant i= 3,j= 7,k= 54 - Fjik = 0.27055271 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 1,j= 15,k= 18 - Fjik = 0.13090919 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 1,j= 1,k= 50 - Fjik is NULL while Fijk = 0.21082338 cm^-1 Data for Electric Dipole ------------------------ Property available. WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 4,j= 42 - Pji(Z) = 0.00372540 while Pij(Z) is NULL ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 57| 56| 55| 54| 53| 52| 51| 50| 49| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 48| 47| 46| 45| 44| 43| 42| 41| 40| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| 25| 26| 27| (A) | 39| 38| 37| 36| 35| 34| 33| 32| 31| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 28| 29| 30| 31| 32| 33| 34| 35| 36| (A) | 30| 29| 28| 27| 26| 25| 24| 23| 22| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 37| 38| 39| 40| 41| 42| 43| 44| 45| (A) | 21| 20| 19| 18| 17| 16| 15| 14| 13| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 46| 47| 48| 49| 50| 51| 52| 53| 54| (A) | 12| 11| 10| 9| 8| 7| 6| 5| 4| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+ (H) | 55| 56| 57| (A) | 3| 2| 1| ----+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.154514D-02 0.000000D+00 3 -0.105291D-02 0.000000D+00 0.000000D+00 4 -0.343542D-01 0.192039D-02 0.000000D+00 0.000000D+00 5 0.000000D+00 -0.884426D-02 -0.762798D-02 0.000000D+00 0.000000D+00 6 0.000000D+00 0.755369D-02 -0.105355D-01 0.000000D+00 -0.378237D-02 7 0.000000D+00 -0.157497D-02 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.172820D-02 0.286830D-01 -0.103929D-02 0.751987D-02 9 -0.199143D-01 0.000000D+00 0.000000D+00 -0.675075D-02 0.000000D+00 10 0.000000D+00 0.228314D-01 -0.301792D-02 0.000000D+00 0.132464D-01 11 0.000000D+00 -0.121999D-01 0.000000D+00 0.000000D+00 0.121553D-01 12 -0.140519D-02 0.107561D-02 -0.374337D-02 0.256650D-02 0.000000D+00 13 0.117320D-02 0.380081D-02 -0.434970D-02 -0.246717D-02 0.000000D+00 14 -0.207321D+00 0.270822D-01 -0.201935D-01 -0.263859D+00 -0.166934D-01 15 -0.151224D+00 -0.150781D+00 0.171236D+00 0.856117D-01 0.188788D+00 16 -0.623962D+00 0.758748D-01 -0.500394D-02 0.530004D+00 -0.402680D-01 17 0.626956D-02 -0.617397D-01 -0.918778D-01 -0.679516D-02 0.469664D+00 18 -0.715351D-01 0.353516D+00 0.478230D+00 0.432096D-01 0.692936D-01 19 -0.712525D-01 0.235994D+00 -0.721641D+00 0.544877D-01 -0.349026D-01 20 -0.943040D-01 -0.655254D+00 -0.458133D-01 0.712369D-01 -0.458628D-01 21 -0.491670D+00 -0.179423D-02 0.174904D-01 -0.815506D-01 0.229717D-02 22 -0.702899D-02 -0.955109D-02 -0.754479D-01 0.000000D+00 -0.191945D-01 23 0.186441D-02 -0.821759D-01 -0.126986D+00 0.220741D-01 0.442955D+00 24 0.208244D-01 0.195539D+00 0.124513D+00 -0.188719D-01 -0.281443D-01 25 0.000000D+00 -0.118511D+00 0.776326D-01 -0.217755D-01 -0.112412D+00 26 -0.126628D+00 0.175272D-01 0.128641D-01 -0.532154D-01 -0.801538D-02 27 0.140103D+00 0.573735D-02 0.192051D-01 0.266742D+00 -0.231288D-01 28 0.500446D-02 0.803800D-01 -0.146002D+00 0.554091D-02 -0.386054D-01 29 -0.110092D-01 -0.160725D+00 0.890739D-01 0.374638D-02 0.298647D-01 30 -0.207692D-02 -0.160393D+00 -0.705992D-01 0.209880D-01 0.180446D-01 31 0.216674D-01 -0.587968D-01 0.403734D-01 0.346490D-01 0.162788D+00 32 0.926120D-01 -0.168343D-01 0.166021D-01 0.540405D-01 0.463347D-01 33 0.459016D-01 0.000000D+00 -0.930494D-02 0.271199D-01 0.275326D-02 34 0.221211D+00 0.123549D-01 -0.159487D-01 0.189682D+00 -0.415559D-01 35 -0.117184D+00 0.428365D-02 0.191959D-01 -0.131048D+00 0.673850D-01 36 0.392422D-01 -0.832297D-01 0.322680D-01 0.460637D-01 0.888657D-01 37 -0.452146D-01 -0.352289D-01 -0.499158D-01 -0.403285D-01 -0.370981D-01 38 -0.627622D-01 0.110706D-01 -0.177302D-01 -0.731372D-01 -0.565101D-01 39 -0.176074D-01 -0.770619D-01 -0.610802D-01 -0.122558D-01 -0.797726D-01 40 -0.185887D-01 -0.134324D+00 -0.334800D-01 -0.187009D-01 -0.155643D+00 41 0.467055D-01 -0.167979D+00 -0.176079D-01 0.718057D-01 -0.154601D+00 42 0.271700D-01 0.134394D+00 -0.859441D-01 0.286792D-01 -0.232889D-01 43 0.146214D+00 0.150020D+00 -0.308724D-01 0.206978D+00 0.685219D-01 44 0.439043D-01 -0.633616D-01 0.135309D+00 0.598363D-01 0.463966D-01 45 -0.717056D-01 0.146550D+00 -0.575352D-02 -0.132626D+00 0.873345D-01 46 0.150729D-01 -0.102758D+00 0.103947D+00 0.338185D-01 0.322589D-01 47 -0.420282D-02 -0.102684D+00 -0.915882D-01 0.849440D-02 -0.145159D+00 48 0.228157D-01 0.538573D-01 -0.461640D-01 0.501723D-01 -0.160058D-01 49 0.806639D-02 -0.135472D-01 -0.429206D-02 -0.136957D-01 0.343136D-02 50 0.216247D-02 0.145666D+00 -0.597147D-01 -0.172049D-01 0.341537D-01 51 -0.607514D-02 0.542837D-01 0.223879D-01 0.936312D-01 0.310911D-01 52 0.832926D-02 0.720291D-01 0.849315D-01 -0.694570D-02 0.805947D-01 53 -0.305292D-02 0.290746D-01 -0.235500D-01 0.273441D-01 0.780501D-02 54 -0.304780D-01 0.405083D-01 0.111276D-01 -0.117859D+00 0.207393D-01 55 0.842173D-02 -0.197696D-01 0.430198D-01 0.535608D-02 0.137561D-01 56 -0.602189D-01 -0.458256D-01 -0.410604D-01 -0.789292D-01 0.186128D-02 57 -0.467014D-01 0.394453D-01 0.313237D-01 -0.539104D-01 -0.273314D-02 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.334957D-02 0.000000D+00 0.000000D+00 9 0.000000D+00 -0.546273D-02 0.000000D+00 0.000000D+00 10 -0.751028D-02 0.269435D-02 0.000000D+00 0.000000D+00 0.000000D+00 11 -0.842657D-02 -0.239557D-02 0.187015D-02 0.000000D+00 0.377348D-02 12 0.112454D-01 0.220742D-01 0.292049D-02 -0.246187D-02 0.000000D+00 13 0.126426D-01 -0.189745D-01 0.387676D-02 0.225995D-02 -0.210053D-02 14 0.386619D-01 0.207615D-01 -0.158508D-02 0.718235D-01 0.677229D-02 15 -0.415426D+00 -0.482036D-01 0.121451D-01 0.286673D-02 -0.210604D-01 16 0.839016D-01 -0.151087D+00 0.000000D+00 0.241306D-02 0.265807D-02 17 -0.765348D-01 0.222433D-02 0.641848D-01 -0.574338D-02 0.577038D-01 18 0.121347D-01 0.634781D+00 0.180047D+00 -0.453055D-01 0.149140D+00 19 -0.401315D-01 0.376925D+00 -0.253192D+00 -0.251340D-01 0.149118D+00 20 0.753571D-02 0.494718D+00 -0.428631D-01 -0.951209D-02 -0.264848D+00 21 -0.227917D-02 -0.322390D-01 0.583318D-02 0.452142D-01 -0.240689D-02 22 0.197339D+00 0.248144D-02 0.955063D-01 0.105449D-01 0.450596D-01 23 -0.133096D+00 0.000000D+00 0.924111D-01 -0.503204D-02 0.586312D-01 24 -0.630729D-01 0.000000D+00 -0.100427D+00 -0.232320D-01 0.151586D+00 25 0.121975D+00 0.360366D-02 0.102580D+00 -0.351227D-01 -0.156475D+00 26 0.827519D-02 -0.131713D+00 0.135369D-01 0.109737D+00 -0.893223D-02 27 0.144741D-01 0.131360D+00 0.425746D-02 0.202019D+00 -0.349178D-01 28 0.934060D-01 -0.268663D-02 0.165001D+00 -0.695445D-02 -0.107149D+00 29 0.116246D-01 -0.304928D-02 -0.176296D+00 0.738525D-02 -0.563633D-01 30 -0.205162D+00 -0.118152D-01 0.107200D+00 0.185796D-01 -0.106421D-01 31 0.506415D-01 -0.323695D-01 0.603054D-02 0.757352D-01 -0.658206D-02 32 -0.496851D-01 0.000000D+00 -0.356600D-01 -0.160563D+00 0.154436D-01 33 0.920176D-01 0.134798D-02 -0.204846D-01 -0.803587D-01 -0.180129D-01 34 -0.149511D-01 -0.103285D+00 0.165976D-02 0.878893D-01 0.713567D-01 35 0.154935D-01 0.832153D-01 -0.488294D-01 -0.247397D+00 -0.847791D-01 36 -0.257343D-02 -0.214978D-01 -0.732188D-01 0.341750D-01 -0.113554D+00 37 -0.161259D+00 0.000000D+00 -0.818447D-01 -0.129652D-01 0.225564D+00 38 -0.415409D-01 0.115658D-01 0.106345D+00 -0.614468D-01 0.233716D+00 39 0.668601D-01 0.131898D-02 0.122926D+00 -0.313057D-01 -0.156338D-01 40 -0.282268D-01 -0.670253D-02 0.213296D+00 -0.858765D-01 0.253969D+00 41 -0.395787D-02 -0.760094D-02 0.226914D+00 0.000000D+00 0.322802D+00 42 -0.191850D+00 0.230592D-01 0.337905D+00 0.313455D-01 -0.137717D+00 43 -0.931516D-01 0.814841D-01 0.110205D-01 0.108495D+00 -0.229162D+00 44 0.164904D+00 0.140868D-01 -0.333747D+00 0.699838D-01 0.215387D+00 45 -0.559683D-01 -0.791420D-01 -0.655419D-01 -0.137102D+00 -0.315526D+00 46 0.137793D+00 -0.139447D-01 -0.276244D+00 -0.315430D-01 0.165817D+00 47 0.162483D-01 0.530233D-02 0.192392D+00 0.928831D-02 0.419607D-01 48 -0.340157D-01 0.694612D-02 0.891520D-01 -0.273440D-01 -0.414672D-01 49 -0.704462D-02 -0.381952D-01 0.830329D-02 -0.102473D+00 0.263670D-01 50 -0.194760D-02 0.975779D-02 0.121985D+00 -0.140242D-01 -0.350341D+00 51 0.753390D-02 0.445535D-01 -0.623625D-01 0.350236D+00 -0.848218D-01 52 0.638688D-02 0.230378D-02 -0.329048D+00 -0.870803D-02 -0.986543D-01 53 -0.695885D-01 0.127204D-01 0.368432D-01 0.219551D+00 0.273131D-01 54 -0.815595D-02 0.250550D-01 -0.687556D-01 -0.468329D+00 -0.795169D-01 55 0.479869D-01 0.469371D-02 -0.105089D+00 0.140543D+00 0.125358D-01 56 -0.829305D-02 0.000000D+00 0.909597D-01 -0.198135D+00 0.109222D+00 57 0.547215D-02 -0.146891D-01 -0.727616D-01 -0.940371D-01 -0.614083D-01 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 -0.110699D-02 0.000000D+00 0.000000D+00 14 0.374585D-02 -0.114960D-01 -0.991319D-02 0.000000D+00 15 -0.843738D-01 0.128462D+00 0.143838D+00 -0.459327D-01 0.000000D+00 16 0.180192D-01 -0.236100D-01 -0.342082D-01 -0.222499D+00 -0.224862D-01 17 -0.116468D+00 -0.848658D-02 0.225590D-02 0.555699D-02 0.249532D-02 18 -0.109973D+00 -0.103611D+00 0.498826D-01 0.126423D-02 -0.261328D-02 19 -0.635950D-01 0.268640D-01 0.121864D+00 0.000000D+00 0.176138D-01 20 0.193121D+00 -0.447787D-01 0.981715D-02 0.103887D-02 -0.108436D-01 21 0.000000D+00 0.189759D-01 -0.171359D-01 0.227668D+00 -0.365042D-01 22 0.175221D+00 -0.504844D+00 -0.570770D+00 0.143681D-02 0.342704D-01 23 -0.190224D+00 -0.107396D+00 -0.116442D+00 -0.123900D-01 0.110442D+00 24 0.225509D+00 0.986017D-01 0.648258D-01 -0.772224D-02 -0.103700D+00 25 -0.680007D-02 0.199329D+00 0.116490D+00 -0.587363D-01 0.344716D+00 26 0.155670D-01 -0.595300D-01 0.128870D+00 0.128910D+00 0.730411D-01 27 0.350024D-01 -0.230643D+00 0.259689D+00 0.735032D-01 0.204958D-01 28 -0.153784D+00 0.153883D+00 0.169391D+00 -0.116937D-01 0.380099D-01 29 0.218688D+00 0.418302D-01 0.218334D-01 0.226862D-02 -0.165765D-01 30 0.116128D+00 -0.116572D-01 0.679127D-02 0.368793D-01 -0.278433D+00 31 -0.370168D+00 -0.163879D+00 -0.934260D-01 0.512627D-01 0.820289D-01 32 -0.224648D-01 -0.785612D-01 0.534912D-01 -0.211050D+00 -0.618851D-01 33 -0.354292D-01 -0.756700D-01 -0.839616D-02 -0.118037D+00 0.707801D-01 34 0.904827D-01 -0.109692D+00 0.143872D+00 -0.547512D-01 -0.230508D-01 35 -0.898442D-01 -0.199189D-01 -0.490624D-01 -0.224348D+00 0.879734D-02 36 -0.129163D+00 -0.364535D-01 -0.202444D-01 0.514624D-02 0.659314D-02 37 0.598647D-01 -0.284574D-01 -0.288569D-01 0.166614D-01 0.374118D-01 38 0.362045D+00 0.365075D-01 0.135816D+00 -0.184061D-01 -0.129272D-01 39 -0.114209D+00 0.220945D-01 0.683590D-01 -0.355559D-01 0.877559D-01 40 -0.460548D-01 -0.447275D-01 0.644364D-01 -0.802908D-01 -0.617533D-01 41 0.562820D-01 0.120655D+00 -0.193140D-01 -0.321424D-01 0.102907D-01 42 0.186807D+00 0.636651D-01 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-0.955494D-02 0.438779D-01 0.518698D-01 0.131859D+00 0.435804D-01 57 0.963151D-02 -0.191197D-01 -0.684188D-02 -0.270187D+00 0.115225D+00 41 42 43 44 45 41 0.000000D+00 42 0.124025D+00 0.000000D+00 43 -0.166028D+00 -0.698075D-01 0.000000D+00 44 0.333355D+00 0.100040D+00 0.109915D+00 0.000000D+00 45 0.304509D-01 -0.553468D-01 0.868120D-02 -0.147105D+00 0.000000D+00 46 -0.902633D-02 0.158401D-01 -0.133747D+00 -0.450651D-01 -0.882760D-01 47 0.356417D-01 0.359637D-01 0.598334D-02 0.218479D-01 -0.278642D-01 48 0.211802D+00 0.103083D+00 -0.233584D-01 0.289442D+00 0.300946D+00 49 0.262499D+00 -0.178843D+00 0.891083D-01 -0.260805D+00 -0.547709D-01 50 -0.111692D+00 -0.257931D-01 0.831125D-01 0.298028D-01 0.834103D-01 51 -0.322760D-01 0.112591D+00 -0.157759D+00 0.175047D-01 -0.132007D+00 52 -0.201047D+00 0.537137D-01 0.727550D-01 0.103347D+00 -0.590349D-01 53 0.206267D+00 -0.431524D-01 -0.492887D-01 -0.103933D+00 -0.402944D-01 54 0.562228D-01 0.167031D+00 -0.221128D+00 0.451845D-01 -0.190328D+00 55 0.173905D+00 -0.751943D-01 0.662160D-01 -0.141450D-01 0.173792D+00 56 -0.906941D-01 -0.167948D+00 0.783898D-01 0.991390D-01 -0.766074D-01 57 0.701936D-01 -0.940728D-01 0.140896D+00 -0.161456D+00 0.882952D-01 46 47 48 49 50 46 0.000000D+00 47 0.269246D+00 0.000000D+00 48 -0.438520D-01 0.293962D+00 0.000000D+00 49 0.389774D-01 -0.111234D+00 -0.297653D-01 0.000000D+00 50 0.944497D-02 0.156560D+00 -0.344609D-01 -0.207362D+00 0.000000D+00 51 -0.288899D-01 0.171280D-01 0.927115D-01 0.203419D+00 0.947713D-01 52 -0.384626D-01 -0.579831D-01 0.792111D-01 -0.154129D+00 -0.109968D+00 53 -0.153652D-01 -0.142813D+00 -0.178654D-01 0.304997D-01 0.123031D+00 54 -0.267970D-01 -0.179316D-01 0.503584D-01 0.150680D+00 0.164912D+00 55 0.348068D-01 0.213971D+00 0.177686D-01 -0.147809D+00 0.407410D-01 56 -0.230181D+00 0.294710D-01 -0.165532D+00 -0.173172D+00 -0.241859D-01 57 -0.375959D-01 -0.552822D-01 -0.290387D+00 -0.135520D+00 -0.195337D-01 51 52 53 54 55 51 0.000000D+00 52 -0.251827D+00 0.000000D+00 53 0.211616D-02 0.157882D+00 0.000000D+00 54 0.159977D-01 0.229828D+00 0.186645D+00 0.000000D+00 55 0.157021D-01 -0.577654D-01 0.386592D-01 0.116005D-01 0.000000D+00 56 -0.866149D-01 -0.539436D-01 -0.165030D+00 -0.573264D-01 0.306955D+00 57 0.616328D-01 -0.263888D+00 0.247524D+00 0.260712D+00 0.245873D+00 56 57 56 0.000000D+00 57 -0.309633D-01 0.000000D+00 1541 Coriolis couplings larger than .100D-02 along the X axis 1531 Coriolis couplings larger than .100D-02 along the Y axis 1532 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.626035D+03 : : (cm-1): -0.285242D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 2 1 -0.00155 x 3 1 -0.00105 x 4 1 -0.03435 x 4 2 0.00192 x 5 2 -0.00884 x 5 3 -0.00763 x 6 2 0.00755 x 6 3 -0.01054 x 6 5 -0.00378 x 7 2 -0.00157 x 8 2 0.00173 x 8 3 0.02868 x 8 4 -0.00104 x 8 5 0.00752 x 8 6 0.00335 x 9 1 -0.01991 x 9 4 -0.00675 x 9 7 -0.00546 x 10 2 0.02283 x 10 3 -0.00302 x 10 5 0.01325 x 10 6 -0.00751 x 10 7 0.00269 x 11 2 -0.01220 x 11 5 0.01216 x 11 6 -0.00843 x 11 7 -0.00240 x 11 8 0.00187 x 11 10 0.00377 x 12 1 -0.00141 x 12 2 0.00108 x 12 3 -0.00374 x 12 4 0.00257 x 12 6 0.01125 x 12 7 0.02207 x 12 8 0.00292 x 12 9 -0.00246 x 13 1 0.00117 x 13 2 0.00380 x 13 3 -0.00435 x 13 4 -0.00247 x 13 6 0.01264 x 13 7 -0.01897 x 13 8 0.00388 x 13 9 0.00226 x 13 10 -0.00210 x 13 11 -0.00111 x 14 1 -0.20732 x 14 2 0.02708 x 14 3 -0.02019 x 14 4 -0.26386 x 14 5 -0.01669 x 14 6 0.03866 x 14 7 0.02076 x 14 8 -0.00159 x 14 9 0.07182 x 14 10 0.00677 x 14 11 0.00375 x 14 12 -0.01150 x 14 13 -0.00991 x 15 1 -0.15122 x 15 2 -0.15078 x 15 3 0.17124 x 15 4 0.08561 x 15 5 0.18879 x 15 6 -0.41543 x 15 7 -0.04820 x 15 8 0.01215 x 15 9 0.00287 x 15 10 -0.02106 x 15 11 -0.08437 x 15 12 0.12846 x 15 13 0.14384 x 15 14 -0.04593 x 16 1 -0.62396 x 16 2 0.07587 x 16 3 -0.00500 x 16 4 0.53000 x 16 5 -0.04027 x 16 6 0.08390 x 16 7 -0.15109 x 16 9 0.00241 x 16 10 0.00266 x 16 11 0.01802 x 16 12 -0.02361 x 16 13 -0.03421 x 16 14 -0.22250 x 16 15 -0.02249 x 17 1 0.00627 x 17 2 -0.06174 x 17 3 -0.09188 x 17 4 -0.00680 x 17 5 0.46966 x 17 6 -0.07653 x 17 7 0.00222 x 17 8 0.06418 x 17 9 -0.00574 x 17 10 0.05770 x 17 11 -0.11647 x 17 12 -0.00849 x 17 13 0.00226 x 17 14 0.00556 x 17 15 0.00250 x 18 1 -0.07154 x 18 2 0.35352 x 18 3 0.47823 x 18 4 0.04321 x 18 5 0.06929 x 18 6 0.01213 x 18 7 0.63478 x 18 8 0.18005 x 18 9 -0.04531 x 18 10 0.14914 x 18 11 -0.10997 x 18 12 -0.10361 x 18 13 0.04988 x 18 14 0.00126 x 18 15 -0.00261 x 18 16 -0.00283 x 18 17 0.00313 x 19 1 -0.07125 x 19 2 0.23599 x 19 3 -0.72164 x 19 4 0.05449 x 19 5 -0.03490 x 19 6 -0.04013 x 19 7 0.37693 x 19 8 -0.25319 x 19 9 -0.02513 x 19 10 0.14912 x 19 11 -0.06360 x 19 12 0.02686 x 19 13 0.12186 x 19 15 0.01761 x 19 16 -0.00985 x 19 17 -0.02055 x 19 18 0.00132 x 20 1 -0.09430 x 20 2 -0.65525 x 20 3 -0.04581 x 20 4 0.07124 x 20 5 -0.04586 x 20 6 0.00754 x 20 7 0.49472 x 20 8 -0.04286 x 20 9 -0.00951 x 20 10 -0.26485 x 20 11 0.19312 x 20 12 -0.04478 x 20 13 0.00982 x 20 14 0.00104 x 20 15 -0.01084 x 20 16 0.01166 x 20 17 0.00894 x 20 18 -0.00130 x 20 19 -0.00197 x 21 1 -0.49167 x 21 2 -0.00179 x 21 3 0.01749 x 21 4 -0.08155 x 21 5 0.00230 x 21 6 -0.00228 x 21 7 -0.03224 x 21 8 0.00583 x 21 9 0.04521 x 21 10 -0.00241 x 21 12 0.01898 x 21 13 -0.01714 x 21 14 0.22767 x 21 15 -0.03650 x 21 16 -0.29826 x 21 17 0.00566 x 21 18 0.00290 x 21 19 0.00122 x 21 20 0.01150 x 22 1 -0.00703 x 22 2 -0.00955 x 22 3 -0.07545 x 22 5 -0.01919 x 22 6 0.19734 x 22 7 0.00248 x 22 8 0.09551 x 22 9 0.01054 x 22 10 0.04506 x 22 11 0.17522 x 22 12 -0.50484 x 22 13 -0.57077 x 22 14 0.00144 x 22 15 0.03427 x 22 16 -0.01107 x 22 17 -0.16375 x 22 18 -0.00740 x 22 20 0.00683 x 22 21 0.00104 x 23 1 0.00186 x 23 2 -0.08218 x 23 3 -0.12699 x 23 4 0.02207 x 23 5 0.44295 x 23 6 -0.13310 x 23 8 0.09241 x 23 9 -0.00503 x 23 10 0.05863 x 23 11 -0.19022 x 23 12 -0.10740 x 23 13 -0.11644 x 23 14 -0.01239 x 23 15 0.11044 x 23 16 -0.03236 x 23 17 -0.36187 x 23 18 0.01104 x 23 19 0.04904 x 23 20 -0.01660 x 23 21 0.00144 x 23 22 -0.02594 x 24 1 0.02082 x 24 2 0.19554 x 24 3 0.12451 x 24 4 -0.01887 x 24 5 -0.02814 x 24 6 -0.06307 x 24 8 -0.10043 x 24 9 -0.02323 x 24 10 0.15159 x 24 11 0.22551 x 24 12 0.09860 x 24 13 0.06483 x 24 14 -0.00772 x 24 15 -0.10370 x 24 16 0.01921 x 24 17 -0.25696 x 24 18 0.04391 x 24 19 -0.06229 x 24 20 0.06179 x 24 21 -0.01013 x 24 22 0.04132 x 24 23 -0.13329 x 25 2 -0.11851 x 25 3 0.07763 x 25 4 -0.02178 x 25 5 -0.11241 x 25 6 0.12198 x 25 7 0.00360 x 25 8 0.10258 x 25 9 -0.03512 x 25 10 -0.15648 x 25 11 -0.00680 x 25 12 0.19933 x 25 13 0.11649 x 25 14 -0.05874 x 25 15 0.34472 x 25 16 -0.06109 x 25 17 -0.13334 x 25 18 0.06789 x 25 19 0.00789 x 25 20 -0.02348 x 25 21 -0.01658 x 25 22 0.05119 x 25 23 -0.01763 x 25 24 -0.01219 x 26 1 -0.12663 x 26 2 0.01753 x 26 3 0.01286 x 26 4 -0.05322 x 26 5 -0.00802 x 26 6 0.00828 x 26 7 -0.13171 x 26 8 0.01354 x 26 9 0.10974 x 26 10 -0.00893 x 26 11 0.01557 x 26 12 -0.05953 x 26 13 0.12887 x 26 14 0.12891 x 26 15 0.07304 x 26 16 0.02126 x 26 17 -0.06938 x 26 18 -0.17990 x 26 19 -0.11967 x 26 20 -0.14206 x 26 21 0.03577 x 26 22 0.01984 x 26 23 -0.01912 x 26 24 0.01508 x 26 25 0.02069 x 27 1 0.14010 x 27 2 0.00574 x 27 3 0.01921 x 27 4 0.26674 x 27 5 -0.02313 x 27 6 0.01447 x 27 7 0.13136 x 27 8 0.00426 x 27 9 0.20202 x 27 10 -0.03492 x 27 11 0.03500 x 27 12 -0.23064 x 27 13 0.25969 x 27 14 0.07350 x 27 15 0.02050 x 27 16 -0.14509 x 27 17 -0.02147 x 27 18 0.02594 x 27 19 0.01478 x 27 20 0.00870 x 27 21 0.11594 x 27 22 0.00864 x 27 23 -0.01061 x 27 24 -0.01159 x 27 25 -0.01778 x 27 26 0.08492 x 28 1 0.00500 x 28 2 0.08038 x 28 3 -0.14600 x 28 4 0.00554 x 28 5 -0.03861 x 28 6 0.09341 x 28 7 -0.00269 x 28 8 0.16500 x 28 9 -0.00695 x 28 10 -0.10715 x 28 11 -0.15378 x 28 12 0.15388 x 28 13 0.16939 x 28 14 -0.01169 x 28 15 0.03801 x 28 16 -0.01270 x 28 17 0.02586 x 28 18 -0.07236 x 28 19 0.08633 x 28 20 0.04210 x 28 22 0.16264 x 28 23 0.00650 x 28 24 -0.01871 x 28 25 0.30434 x 28 26 0.04472 x 28 27 0.05514 x 29 1 -0.01101 x 29 2 -0.16072 x 29 3 0.08907 x 29 4 0.00375 x 29 5 0.02986 x 29 6 0.01162 x 29 7 -0.00305 x 29 8 -0.17630 x 29 9 0.00739 x 29 10 -0.05636 x 29 11 0.21869 x 29 12 0.04183 x 29 13 0.02183 x 29 14 0.00227 x 29 15 -0.01658 x 29 16 0.00558 x 29 17 -0.09815 x 29 18 -0.08696 x 29 19 0.07962 x 29 20 0.04320 x 29 21 0.00367 x 29 22 -0.03672 x 29 23 0.04449 x 29 24 -0.04272 x 29 25 0.00699 x 29 26 -0.00293 x 29 27 -0.00805 x 29 28 -0.09113 x 30 1 -0.00208 x 30 2 -0.16039 x 30 3 -0.07060 x 30 4 0.02099 x 30 5 0.01804 x 30 6 -0.20516 x 30 7 -0.01182 x 30 8 0.10720 x 30 9 0.01858 x 30 10 -0.01064 x 30 11 0.11613 x 30 12 -0.01166 x 30 13 0.00679 x 30 14 0.03688 x 30 15 -0.27843 x 30 16 0.05284 x 30 17 0.08392 x 30 18 0.04899 x 30 19 -0.16224 x 30 20 0.04894 x 30 21 0.01236 x 30 22 0.01067 x 30 23 0.01896 x 30 24 -0.03159 x 30 25 0.05415 x 30 26 0.01003 x 30 27 0.00141 x 30 28 0.14706 x 30 29 0.01075 x 31 1 0.02167 x 31 2 -0.05880 x 31 3 0.04037 x 31 4 0.03465 x 31 5 0.16279 x 31 6 0.05064 x 31 7 -0.03237 x 31 8 0.00603 x 31 9 0.07574 x 31 10 -0.00658 x 31 11 -0.37017 x 31 12 -0.16388 x 31 13 -0.09343 x 31 14 0.05126 x 31 15 0.08203 x 31 16 -0.02202 x 31 17 0.16607 x 31 18 0.00980 x 31 19 -0.06495 x 31 20 0.08578 x 31 21 0.03833 x 31 22 0.00726 x 31 23 0.03592 x 31 24 -0.04835 x 31 25 0.01179 x 31 27 -0.02396 x 31 28 0.07693 x 31 29 -0.01319 x 31 30 0.01722 x 32 1 0.09261 x 32 2 -0.01683 x 32 3 0.01660 x 32 4 0.05404 x 32 5 0.04633 x 32 6 -0.04969 x 32 8 -0.03566 x 32 9 -0.16056 x 32 10 0.01544 x 32 11 -0.02246 x 32 12 -0.07856 x 32 13 0.05349 x 32 14 -0.21105 x 32 15 -0.06189 x 32 16 -0.06005 x 32 17 0.04045 x 32 18 -0.04336 x 32 19 -0.06478 x 32 20 -0.01470 x 32 21 -0.05331 x 32 22 -0.01309 x 32 23 0.01938 x 32 24 -0.00566 x 32 25 -0.12979 x 32 26 0.03026 x 32 27 0.22927 x 32 28 -0.15063 x 32 29 0.02407 x 32 30 0.03987 x 32 31 0.08464 x 33 1 0.04590 x 33 3 -0.00930 x 33 4 0.02712 x 33 5 0.00275 x 33 6 0.09202 x 33 7 0.00135 x 33 8 -0.02048 x 33 9 -0.08036 x 33 10 -0.01801 x 33 11 -0.03543 x 33 12 -0.07567 x 33 13 -0.00840 x 33 14 -0.11804 x 33 15 0.07078 x 33 16 -0.05553 x 33 17 -0.04117 x 33 18 -0.03003 x 33 19 -0.00399 x 33 20 -0.01948 x 33 21 -0.02897 x 33 22 -0.00802 x 33 23 -0.00543 x 33 24 -0.04579 x 33 25 0.12060 x 33 26 0.04753 x 33 27 0.13847 x 33 28 0.29798 x 33 29 -0.06602 x 33 30 0.01006 x 33 31 0.03737 x 33 32 -0.03439 x 34 1 0.22121 x 34 2 0.01235 x 34 3 -0.01595 x 34 4 0.18968 x 34 5 -0.04156 x 34 6 -0.01495 x 34 7 -0.10329 x 34 8 0.00166 x 34 9 0.08789 x 34 10 0.07136 x 34 11 0.09048 x 34 12 -0.10969 x 34 13 0.14387 x 34 14 -0.05475 x 34 15 -0.02305 x 34 16 -0.10604 x 34 17 -0.02576 x 34 18 -0.06564 x 34 19 -0.03245 x 34 20 -0.04245 x 34 21 0.04680 x 34 22 -0.02956 x 34 23 0.03529 x 34 24 0.02711 x 34 25 -0.02946 x 34 26 0.01368 x 34 27 0.02522 x 34 28 -0.01668 x 34 29 -0.01312 x 34 30 0.01591 x 34 31 0.03848 x 34 32 -0.09490 x 34 33 -0.00481 x 35 1 -0.11718 x 35 2 0.00428 x 35 3 0.01920 x 35 4 -0.13105 x 35 5 0.06739 x 35 6 0.01549 x 35 7 0.08322 x 35 8 -0.04883 x 35 9 -0.24740 x 35 10 -0.08478 x 35 11 -0.08984 x 35 12 -0.01992 x 35 13 -0.04906 x 35 14 -0.22435 x 35 15 0.00880 x 35 16 0.08271 x 35 17 0.03143 x 35 18 -0.06610 x 35 19 -0.05484 x 35 20 -0.05124 x 35 21 -0.10770 x 35 22 0.01070 x 35 23 -0.03164 x 35 24 -0.02924 x 35 25 0.03209 x 35 26 -0.09335 x 35 27 -0.07868 x 35 28 0.01551 x 35 29 0.01445 x 35 30 0.00313 x 35 31 -0.04147 x 35 32 0.20321 x 35 33 0.09861 x 35 34 0.00912 x 36 1 0.03924 x 36 2 -0.08323 x 36 3 0.03227 x 36 4 0.04606 x 36 5 0.08887 x 36 6 -0.00257 x 36 7 -0.02150 x 36 8 -0.07322 x 36 9 0.03417 x 36 10 -0.11355 x 36 11 -0.12916 x 36 12 -0.03645 x 36 13 -0.02024 x 36 14 0.00515 x 36 15 0.00659 x 36 16 -0.02713 x 36 17 -0.11277 x 36 18 -0.04489 x 36 19 0.05824 x 36 21 0.01146 x 36 22 0.06049 x 36 23 -0.12457 x 36 24 -0.10057 x 36 25 -0.00255 x 36 26 -0.00999 x 36 27 0.01210 x 36 28 0.03666 x 36 29 -0.07251 x 36 30 0.01363 x 36 31 0.02638 x 36 32 0.00882 x 36 33 -0.10653 x 36 34 -0.01910 x 36 35 0.00649 x 37 1 -0.04521 x 37 2 -0.03523 x 37 3 -0.04992 x 37 4 -0.04033 x 37 5 -0.03710 x 37 6 -0.16126 x 37 8 -0.08184 x 37 9 -0.01297 x 37 10 0.22556 x 37 11 0.05986 x 37 12 -0.02846 x 37 13 -0.02886 x 37 14 0.01666 x 37 15 0.03741 x 37 16 0.01841 x 37 17 0.00996 x 37 18 -0.05517 x 37 19 -0.01310 x 37 20 0.10894 x 37 21 -0.00432 x 37 22 -0.14480 x 37 23 -0.00512 x 37 24 0.00833 x 37 25 -0.28602 x 37 26 -0.05729 x 37 27 -0.06147 x 37 28 -0.03624 x 37 29 -0.04403 x 37 30 0.19749 x 37 31 0.06181 x 37 32 -0.02617 x 37 33 0.12165 x 37 34 -0.03550 x 37 35 0.05018 x 37 36 0.03525 x 38 1 -0.06276 x 38 2 0.01107 x 38 3 -0.01773 x 38 4 -0.07314 x 38 5 -0.05651 x 38 6 -0.04154 x 38 7 0.01157 x 38 8 0.10634 x 38 9 -0.06145 x 38 10 0.23372 x 38 11 0.36204 x 38 12 0.03651 x 38 13 0.13582 x 38 14 -0.01841 x 38 15 -0.01293 x 38 16 0.02994 x 38 17 -0.11121 x 38 18 0.01832 x 38 19 -0.01207 x 38 20 0.01670 x 38 21 -0.01297 x 38 22 -0.03413 x 38 23 0.30625 x 38 24 0.03226 x 38 25 0.10318 x 38 26 0.01628 x 38 27 0.00876 x 38 28 0.03429 x 38 29 -0.08961 x 38 30 -0.05562 x 38 31 -0.07021 x 38 32 -0.03960 x 38 33 0.00915 x 38 34 -0.02321 x 38 35 -0.01498 x 38 36 0.11326 x 38 37 0.07538 x 39 1 -0.01761 x 39 2 -0.07706 x 39 3 -0.06108 x 39 4 -0.01226 x 39 5 -0.07977 x 39 6 0.06686 x 39 7 0.00132 x 39 8 0.12293 x 39 9 -0.03131 x 39 10 -0.01563 x 39 11 -0.11421 x 39 12 0.02209 x 39 13 0.06836 x 39 14 -0.03556 x 39 15 0.08776 x 39 16 -0.01007 x 39 17 -0.02102 x 39 18 -0.01451 x 39 19 -0.00826 x 39 20 0.02841 x 39 21 -0.01163 x 39 22 -0.07831 x 39 23 -0.09228 x 39 24 0.04501 x 39 25 0.04316 x 39 26 0.00282 x 39 27 0.02583 x 39 28 0.13805 x 39 30 -0.05598 x 39 31 -0.02771 x 39 32 -0.09221 x 39 33 0.15499 x 39 34 -0.02921 x 39 35 0.03467 x 39 36 0.06336 x 39 37 -0.00300 x 39 38 -0.07912 x 40 1 -0.01859 x 40 2 -0.13432 x 40 3 -0.03348 x 40 4 -0.01870 x 40 5 -0.15564 x 40 6 -0.02823 x 40 7 -0.00670 x 40 8 0.21330 x 40 9 -0.08588 x 40 10 0.25397 x 40 11 -0.04605 x 40 12 -0.04473 x 40 13 0.06444 x 40 14 -0.08029 x 40 15 -0.06175 x 40 16 0.02439 x 40 17 -0.01606 x 40 18 -0.04016 x 40 19 0.02317 x 40 20 0.02222 x 40 21 -0.02450 x 40 22 0.04729 x 40 23 0.01155 x 40 24 0.09833 x 40 25 -0.06070 x 40 26 -0.03154 x 40 27 0.03092 x 40 28 -0.00763 x 40 29 -0.03679 x 40 30 -0.03686 x 40 31 -0.08681 x 40 32 0.01888 x 40 33 -0.16339 x 40 34 -0.05395 x 40 35 0.06162 x 40 36 -0.08216 x 40 37 0.06365 x 40 38 -0.29071 x 40 39 0.07364 x 41 1 0.04671 x 41 2 -0.16798 x 41 3 -0.01761 x 41 4 0.07181 x 41 5 -0.15460 x 41 6 -0.00396 x 41 7 -0.00760 x 41 8 0.22691 x 41 10 0.32280 x 41 11 0.05628 x 41 12 0.12066 x 41 13 -0.01931 x 41 14 -0.03214 x 41 15 0.01029 x 41 16 -0.01785 x 41 17 -0.03215 x 41 18 -0.03047 x 41 19 -0.02757 x 41 20 0.05150 x 41 21 0.00481 x 41 22 0.00509 x 41 23 0.08925 x 41 24 0.09860 x 41 25 0.00516 x 41 26 0.01169 x 41 27 -0.02867 x 41 28 0.07838 x 41 29 -0.03259 x 41 30 -0.02712 x 41 31 -0.14472 x 41 32 -0.01922 x 41 33 -0.01557 x 41 34 0.03805 x 41 35 0.02430 x 41 36 -0.01445 x 41 37 -0.00269 x 41 38 -0.17841 x 41 39 -0.03414 x 41 40 -0.16879 x 42 1 0.02717 x 42 2 0.13439 x 42 3 -0.08594 x 42 4 0.02868 x 42 5 -0.02329 x 42 6 -0.19185 x 42 7 0.02306 x 42 8 0.33790 x 42 9 0.03135 x 42 10 -0.13772 x 42 11 0.18681 x 42 12 0.06367 x 42 13 -0.08136 x 42 14 0.03587 x 42 15 -0.06944 x 42 16 0.00337 x 42 17 0.03105 x 42 18 -0.02039 x 42 19 0.00649 x 42 20 -0.02203 x 42 21 0.00430 x 42 22 -0.06137 x 42 23 0.06577 x 42 24 -0.02801 x 42 25 0.02653 x 42 26 0.01824 x 42 27 0.00794 x 42 28 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z 48 33 0.06924 z 48 34 -0.05307 z 48 35 0.01787 z 48 36 0.17073 z 48 37 0.04432 z 48 38 0.00307 z 48 39 -0.15979 z 48 40 -0.15464 z 48 41 0.21180 z 48 42 0.10308 z 48 43 -0.02336 z 48 44 0.28944 z 48 45 0.30095 z 48 46 -0.04385 z 48 47 0.29396 z 49 1 -0.06012 z 49 2 -0.00162 z 49 3 0.01317 z 49 4 0.00242 z 49 5 0.01008 z 49 6 -0.05370 z 49 7 0.01702 z 49 8 0.02516 z 49 9 0.08309 z 49 10 0.01138 z 49 11 0.02192 z 49 12 0.01048 z 49 13 -0.04042 z 49 14 -0.02046 z 49 15 -0.00766 z 49 16 -0.02227 z 49 17 -0.00936 z 49 18 -0.00594 z 49 19 -0.04688 z 49 20 0.00195 z 49 21 -0.01608 z 49 22 0.04376 z 49 23 -0.01718 z 49 24 0.00708 z 49 25 -0.02693 z 49 26 0.00510 z 49 27 0.06945 z 49 28 -0.00798 z 49 29 0.02580 z 49 30 0.01380 z 49 31 0.04025 z 49 32 -0.03355 z 49 33 0.11811 z 49 34 -0.14042 z 49 35 -0.08190 z 49 36 -0.05424 z 49 37 0.03191 z 49 38 -0.08337 z 49 39 -0.27558 z 49 40 0.00468 z 49 41 0.26250 z 49 42 -0.17884 z 49 43 0.08911 z 49 44 -0.26080 z 49 45 -0.05477 z 49 46 0.03898 z 49 47 -0.11123 z 49 48 -0.02977 z 50 1 0.01748 z 50 2 0.03456 z 50 3 -0.01274 z 50 4 -0.01091 z 50 5 0.04598 z 50 6 -0.01722 z 50 7 0.01941 z 50 8 -0.05843 z 50 9 0.02520 z 50 10 0.01997 z 50 11 0.20726 z 50 12 0.03297 z 50 13 0.01640 z 50 14 0.00398 z 50 15 -0.01198 z 50 16 -0.02104 z 50 17 0.02352 z 50 18 -0.01099 z 50 19 -0.02170 z 50 20 0.02549 z 50 21 -0.01245 z 50 22 -0.00806 z 50 23 0.01147 z 50 24 0.06396 z 50 26 0.00715 z 50 27 -0.01122 z 50 28 -0.08775 z 50 29 0.05048 z 50 30 -0.02339 z 50 31 -0.27608 z 50 32 -0.09974 z 50 33 0.05064 z 50 34 0.03373 z 50 35 -0.08813 z 50 36 -0.42530 z 50 37 -0.08480 z 50 38 -0.15224 z 50 39 -0.10269 z 50 40 0.10084 z 50 41 -0.11169 z 50 42 -0.02579 z 50 43 0.08311 z 50 44 0.02980 z 50 45 0.08341 z 50 46 0.00944 z 50 47 0.15656 z 50 48 -0.03446 z 50 49 -0.20736 z 51 1 0.02786 z 51 2 0.01340 z 51 3 -0.02117 z 51 4 0.07214 z 51 5 0.01033 z 51 6 -0.00199 z 51 7 -0.02823 z 51 8 -0.01001 z 51 9 -0.34352 z 51 10 0.00322 z 51 11 0.05138 z 51 12 -0.02232 z 51 13 0.01385 z 51 14 0.03329 z 51 15 0.03575 z 51 16 0.19778 z 51 17 -0.00584 z 51 18 0.00243 z 51 19 -0.00795 z 51 20 -0.00422 z 51 21 0.10255 z 51 22 -0.01888 z 51 23 -0.00754 z 51 24 0.02334 z 51 25 0.00651 z 51 26 -0.08638 z 51 27 0.00322 z 51 28 -0.05165 z 51 29 0.02841 z 51 30 -0.03512 z 51 31 -0.07540 z 51 32 0.01897 z 51 33 0.05133 z 51 34 0.25763 z 51 35 0.38974 z 51 36 -0.09387 z 51 37 -0.07342 z 51 38 -0.04135 z 51 39 -0.01767 z 51 40 0.02869 z 51 41 -0.03228 z 51 42 0.11259 z 51 43 -0.15776 z 51 44 0.01750 z 51 45 -0.13201 z 51 46 -0.02889 z 51 47 0.01713 z 51 48 0.09271 z 51 49 0.20342 z 51 50 0.09477 z 52 2 0.03324 z 52 3 -0.04545 z 52 4 -0.00329 z 52 5 -0.04329 z 52 6 -0.04884 z 52 7 0.01715 z 52 8 0.04512 z 52 9 0.02550 z 52 10 0.00102 z 52 11 -0.10953 z 52 12 -0.06656 z 52 13 -0.06103 z 52 14 -0.00370 z 52 15 -0.02147 z 52 16 -0.01324 z 52 17 -0.00665 z 52 18 0.01520 z 52 19 -0.03394 z 52 20 0.01681 z 52 21 -0.00166 z 52 22 -0.02942 z 52 23 0.00674 z 52 24 -0.04995 z 52 25 -0.04281 z 52 26 -0.01474 z 52 27 -0.00729 z 52 28 -0.14549 z 52 29 -0.06481 z 52 30 -0.09674 z 52 31 0.14849 z 52 32 -0.06760 z 52 33 0.15430 z 52 34 -0.08174 z 52 35 -0.00170 z 52 36 0.27480 z 52 37 -0.11583 z 52 38 0.16120 z 52 39 -0.14381 z 52 40 0.17553 z 52 41 -0.20105 z 52 42 0.05371 z 52 43 0.07276 z 52 44 0.10335 z 52 45 -0.05903 z 52 46 -0.03846 z 52 47 -0.05798 z 52 48 0.07921 z 52 49 -0.15413 z 52 50 -0.10997 z 52 51 -0.25183 z 53 1 0.06622 z 53 2 0.01817 z 53 3 0.02715 z 53 4 0.03229 z 53 5 -0.02582 z 53 6 -0.01671 z 53 7 0.02614 z 53 8 0.02580 z 53 9 -0.18248 z 53 10 -0.01269 z 53 11 -0.11805 z 53 12 -0.01894 z 53 13 -0.03150 z 53 14 0.02511 z 53 15 0.01669 z 53 16 0.07005 z 53 17 -0.04271 z 53 18 -0.02118 z 53 19 -0.02021 z 53 20 -0.00405 z 53 21 0.04956 z 53 22 0.01327 z 53 23 0.01980 z 53 24 -0.11559 z 53 25 -0.02364 z 53 26 -0.07950 z 53 27 -0.08992 z 53 28 0.01011 z 53 29 -0.15319 z 53 30 -0.01348 z 53 31 0.01849 z 53 32 0.01726 z 53 33 0.03202 z 53 34 0.03999 z 53 35 0.17624 z 53 36 0.20154 z 53 37 0.01933 z 53 38 0.01587 z 53 39 -0.10493 z 53 40 -0.02424 z 53 41 0.20627 z 53 42 -0.04315 z 53 43 -0.04929 z 53 44 -0.10393 z 53 45 -0.04029 z 53 46 -0.01537 z 53 47 -0.14281 z 53 48 -0.01787 z 53 49 0.03050 z 53 50 0.12303 z 53 51 0.00212 z 53 52 0.15788 z 54 1 -0.03066 z 54 2 0.01493 z 54 3 -0.00869 z 54 4 -0.12339 z 54 5 -0.00349 z 54 6 -0.01866 z 54 7 0.03562 z 54 8 0.01818 z 54 9 0.32477 z 54 10 0.00839 z 54 11 -0.01361 z 54 12 -0.05020 z 54 13 0.00354 z 54 14 0.00545 z 54 15 -0.04642 z 54 16 -0.16494 z 54 17 -0.01130 z 54 18 0.06455 z 54 19 0.03224 z 54 20 0.06132 z 54 21 -0.14997 z 54 22 -0.00856 z 54 23 0.00421 z 54 24 -0.06508 z 54 25 -0.04284 z 54 26 0.14977 z 54 27 0.05232 z 54 28 -0.04556 z 54 29 -0.03565 z 54 30 -0.02180 z 54 31 0.03674 z 54 32 -0.27037 z 54 33 -0.05749 z 54 34 0.02057 z 54 35 -0.01234 z 54 36 0.03493 z 54 37 -0.01172 z 54 38 -0.06129 z 54 39 -0.10182 z 54 40 -0.14549 z 54 41 0.05622 z 54 42 0.16703 z 54 43 -0.22113 z 54 44 0.04518 z 54 45 -0.19033 z 54 46 -0.02680 z 54 47 -0.01793 z 54 48 0.05036 z 54 49 0.15068 z 54 50 0.16491 z 54 51 0.01600 z 54 52 0.22983 z 54 53 0.18665 z 55 1 0.06463 z 55 2 -0.01664 z 55 3 -0.01752 z 55 4 0.01998 z 55 5 0.00104 z 55 6 -0.04431 z 55 7 0.07129 z 55 8 0.01008 z 55 9 -0.07261 z 55 10 0.00304 z 55 11 0.04334 z 55 12 -0.01255 z 55 13 -0.02187 z 55 14 0.00829 z 55 15 -0.00460 z 55 16 -0.00379 z 55 17 0.04457 z 55 18 0.00528 z 55 19 -0.02272 z 55 20 0.00917 z 55 21 0.02685 z 55 22 0.02260 z 55 23 -0.00646 z 55 24 0.10685 z 55 25 0.01511 z 55 26 -0.01423 z 55 27 -0.08202 z 55 28 -0.03264 z 55 29 0.09524 z 55 30 -0.01054 z 55 31 0.01794 z 55 32 -0.00987 z 55 33 0.11776 z 55 34 -0.05372 z 55 35 0.02421 z 55 36 -0.02089 z 55 37 -0.00456 z 55 38 0.00933 z 55 39 -0.23250 z 55 40 -0.01260 z 55 41 0.17390 z 55 42 -0.07519 z 55 43 0.06622 z 55 44 -0.01415 z 55 45 0.17379 z 55 46 0.03481 z 55 47 0.21397 z 55 48 0.01777 z 55 49 -0.14781 z 55 50 0.04074 z 55 51 0.01570 z 55 52 -0.05777 z 55 53 0.03866 z 55 54 0.01160 z 56 1 -0.00617 z 56 3 -0.00954 z 56 4 -0.06347 z 56 5 0.00828 z 56 6 0.04338 z 56 7 0.03761 z 56 8 -0.03761 z 56 9 -0.00122 z 56 10 0.01910 z 56 11 -0.04057 z 56 12 0.09308 z 56 13 0.05064 z 56 14 0.03922 z 56 15 0.04963 z 56 16 0.01468 z 56 17 0.00223 z 56 18 -0.00424 z 56 19 -0.02486 z 56 20 0.00570 z 56 21 -0.07034 z 56 22 -0.00261 z 56 23 -0.00187 z 56 24 0.01077 z 56 25 -0.00554 z 56 26 0.05344 z 56 27 0.01160 z 56 28 0.00468 z 56 29 0.00999 z 56 30 0.06262 z 56 31 0.02161 z 56 32 -0.12285 z 56 33 -0.30605 z 56 34 0.25256 z 56 35 0.29064 z 56 36 -0.00955 z 56 37 0.04388 z 56 38 0.05187 z 56 39 0.13186 z 56 40 0.04358 z 56 41 -0.09069 z 56 42 -0.16795 z 56 43 0.07839 z 56 44 0.09914 z 56 45 -0.07661 z 56 46 -0.23018 z 56 47 0.02947 z 56 48 -0.16553 z 56 49 -0.17317 z 56 50 -0.02419 z 56 51 -0.08661 z 56 52 -0.05394 z 56 53 -0.16503 z 56 54 -0.05733 z 56 55 0.30696 z 57 1 -0.02154 z 57 2 -0.00817 z 57 3 0.02054 z 57 4 -0.02979 z 57 5 -0.00686 z 57 6 -0.08273 z 57 7 0.00585 z 57 8 0.04064 z 57 9 -0.06995 z 57 10 -0.01840 z 57 11 0.04499 z 57 12 -0.01693 z 57 13 -0.13825 z 57 14 0.04058 z 57 15 -0.01855 z 57 16 0.08017 z 57 17 -0.00510 z 57 18 -0.04873 z 57 19 -0.03158 z 57 20 -0.03448 z 57 21 -0.03524 z 57 22 0.04384 z 57 24 -0.01436 z 57 25 -0.01555 z 57 26 0.00473 z 57 27 0.02031 z 57 28 -0.01104 z 57 29 -0.00861 z 57 30 -0.02213 z 57 31 0.02105 z 57 32 -0.27759 z 57 33 0.16167 z 57 34 0.20544 z 57 35 0.26034 z 57 36 0.00963 z 57 37 -0.01912 z 57 38 -0.00684 z 57 39 -0.27019 z 57 40 0.11523 z 57 41 0.07019 z 57 42 -0.09407 z 57 43 0.14090 z 57 44 -0.16146 z 57 45 0.08830 z 57 46 -0.03760 z 57 47 -0.05528 z 57 48 -0.29039 z 57 49 -0.13552 z 57 50 -0.01953 z 57 51 0.06163 z 57 52 -0.26389 z 57 53 0.24752 z 57 54 0.26071 z 57 55 0.24587 z 57 56 -0.03096 Num. of Coriolis couplings larger than 0.100D-02: 4604 over 4959 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 3088.69496 5.62083 0.36103 2 2 3084.94276 5.60718 0.36015 3 3 3081.82361 5.59585 0.35942 4 4 3075.72538 5.57372 0.35800 5 5 3058.13458 5.51015 0.35392 6 6 3053.24677 5.49255 0.35279 7 7 3038.87518 5.44096 0.34948 8 8 3028.09778 5.40244 0.34700 9 9 3022.53168 5.38260 0.34573 10 10 3018.37457 5.36780 0.34478 11 11 3013.76726 5.35143 0.34372 12 12 3006.71676 5.32642 0.34212 13 13 3005.99049 5.32385 0.34195 14 14 1509.16862 1.34192 0.08619 15 15 1505.52998 1.33545 0.08578 16 16 1504.34740 1.33336 0.08564 17 17 1497.03031 1.32042 0.08481 18 18 1455.25421 1.24775 0.08014 19 19 1452.84829 1.24363 0.07988 20 20 1449.78324 1.23839 0.07954 21 21 1417.42272 1.18372 0.07603 22 22 1350.92125 1.07525 0.06906 23 23 1345.15602 1.06609 0.06848 24 24 1287.59702 0.97681 0.06274 25 25 1283.80570 0.97107 0.06237 26 26 1276.17927 0.95956 0.06163 27 27 1265.02987 0.94287 0.06056 28 28 1225.47665 0.88483 0.05683 29 29 1182.63508 0.82405 0.05293 30 30 1104.70532 0.71902 0.04618 31 31 1053.73343 0.65420 0.04202 32 32 1026.46953 0.62079 0.03987 33 33 1023.13941 0.61677 0.03962 34 34 980.95833 0.56696 0.03642 35 35 973.56740 0.55845 0.03587 36 36 953.98445 0.53621 0.03444 37 37 930.95328 0.51063 0.03280 38 38 864.05106 0.43987 0.02825 39 39 850.82501 0.42651 0.02740 40 40 846.60373 0.42229 0.02712 41 41 785.66687 0.36369 0.02336 42 42 719.44224 0.30496 0.01959 43 43 713.47765 0.29992 0.01926 44 44 701.88867 0.29026 0.01864 45 45 653.98789 0.25199 0.01619 46 46 591.30626 0.20600 0.01323 47 47 495.27156 0.14452 0.00928 48 48 442.54339 0.11539 0.00741 49 49 316.39215 0.05898 0.00379 50 50 276.73823 0.04512 0.00290 51 51 257.14613 0.03896 0.00250 52 52 254.80257 0.03825 0.00246 53 53 205.15964 0.02480 0.00159 54 54 168.84343 0.01680 0.00108 55 55 115.53387 0.00786 0.00051 56 56 74.99824 0.00331 0.00021 57 57 54.47620 0.00175 0.00011 Num. of 2nd derivatives larger than 0.371D-04: 57 over 1653 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 1009.87564 17.59006 0.59787 2 1 1 -36.46233 -0.63472 -0.02157 2 2 1 71.03734 1.23583 0.04200 2 2 2 1500.78550 26.09313 0.88689 3 1 1 -16.44274 -0.28608 -0.00972 3 2 1 -10.01368 -0.17412 -0.00592 3 2 2 -166.73676 -2.89747 -0.09848 3 3 1 -28.87283 -0.50179 -0.01706 3 3 2 -65.41180 -1.13612 -0.03862 3 3 3 -1190.59006 -20.66859 -0.70251 4 1 1 300.30390 5.21971 0.17741 4 2 1 -42.98563 -0.74670 -0.02538 4 2 2 -40.47399 -0.70264 -0.02388 4 3 1 -23.81683 -0.41351 -0.01405 4 3 2 9.22196 0.16002 0.00544 4 3 3 35.34815 0.61303 0.02084 4 4 1 -604.75764 -10.48947 -0.35653 4 4 2 34.49415 0.59793 0.02032 4 4 3 7.09501 0.12293 0.00418 4 4 4 -243.95093 -4.22241 -0.14352 5 1 1 10.50089 0.18200 0.00619 5 2 1 13.22446 0.22906 0.00779 5 2 2 279.92602 4.84569 0.16470 5 3 1 -10.38374 -0.17977 -0.00611 5 3 2 -58.65065 -1.01477 -0.03449 5 3 3 -349.65222 -6.04657 -0.20552 5 4 1 11.59262 0.20050 0.00681 5 4 2 -8.31723 -0.14376 -0.00489 5 4 3 12.04632 0.20811 0.00707 5 5 1 1.81123 0.03124 0.00106 5 5 2 64.27820 1.10785 0.03766 5 5 3 -66.33420 -1.14271 -0.03884 5 5 4 -4.18266 -0.07198 -0.00245 5 5 5 -98.62917 -1.69249 -0.05753 6 1 1 -12.71322 -0.22017 -0.00748 6 2 1 -8.81211 -0.15251 -0.00518 6 2 2 -168.38501 -2.91252 -0.09899 6 3 1 -6.29882 -0.10896 -0.00370 6 3 2 -7.13182 -0.12330 -0.00419 6 3 3 -271.52796 -4.69181 -0.15947 6 4 1 0.67150 0.01160 0.00039 6 4 2 6.30378 0.10887 0.00370 6 4 3 8.52151 0.14710 0.00500 6 4 4 -9.63797 -0.16621 -0.00565 6 5 1 3.81312 0.06571 0.00223 6 5 2 14.34568 0.24705 0.00840 6 5 3 28.87786 0.49707 0.01689 6 5 4 -6.35536 -0.10928 -0.00371 6 5 5 -686.84329 -11.77693 -0.40029 6 6 1 0.34792 0.00599 0.00020 6 6 2 -5.37536 -0.09250 -0.00314 6 6 3 44.37017 0.76312 0.02594 6 6 4 -4.92933 -0.08470 -0.00288 6 6 5 -69.02786 -1.18264 -0.04020 6 6 6 -1124.26536 -19.24636 -0.65417 7 1 1 234.81461 4.05689 0.13789 7 2 1 -2.25380 -0.03892 -0.00132 7 2 2 36.78617 0.63478 0.02158 7 3 1 2.74374 0.04735 0.00161 7 3 2 -3.08781 -0.05326 -0.00181 7 3 3 7.07677 0.12199 0.00415 7 4 1 180.38361 3.10994 0.10570 7 4 2 -13.56949 -0.23381 -0.00795 7 4 3 -7.85298 -0.13524 -0.00460 7 4 4 -54.72600 -0.94153 -0.03200 7 5 1 0.71327 0.01226 0.00042 7 5 2 2.59476 0.04458 0.00152 7 5 3 -1.46312 -0.02513 -0.00085 7 5 4 -1.11505 -0.01913 -0.00065 7 5 5 0.20603 0.00352 0.00012 7 6 1 -1.29488 -0.02224 -0.00076 7 6 2 -1.62179 -0.02784 -0.00095 7 6 3 -2.48139 -0.04258 -0.00145 7 6 4 1.00382 0.01721 0.00058 7 6 5 21.56956 0.36868 0.01253 7 6 6 -6.86831 -0.11730 -0.00399 7 7 1 56.05564 0.96063 0.03265 7 7 2 -8.62101 -0.14765 -0.00502 7 7 3 -19.05240 -0.32614 -0.01109 7 7 4 -149.16490 -2.55088 -0.08670 7 7 5 -2.78871 -0.04755 -0.00162 7 7 6 -7.61147 -0.12969 -0.00441 7 7 7 -394.77176 -6.71046 -0.22808 8 1 1 16.24369 0.28014 0.00952 8 2 1 0.91135 0.01571 0.00053 8 2 2 3.50314 0.06034 0.00205 8 3 1 23.91642 0.41201 0.01400 8 3 2 75.82478 1.30545 0.04437 8 3 3 893.40482 15.37368 0.52254 8 4 1 -3.54296 -0.06097 -0.00207 8 4 2 -1.36143 -0.02342 -0.00080 8 4 3 -28.68681 -0.49315 -0.01676 8 4 4 20.18926 0.34673 0.01179 8 5 1 3.75329 0.06441 0.00219 8 5 2 19.73926 0.33854 0.01151 8 5 3 102.18017 1.75154 0.05953 8 5 4 -5.46393 -0.09357 -0.00318 8 5 5 -142.72877 -2.43719 -0.08284 8 6 1 -0.08643 -0.00148 -0.00005 8 6 2 -0.81181 -0.01391 -0.00047 8 6 3 -1.96347 -0.03363 -0.00114 8 6 4 -1.15428 -0.01975 -0.00067 8 6 5 -113.64031 -1.93894 -0.06590 8 6 6 -211.66551 -3.60856 -0.12265 8 7 1 -1.30298 -0.02229 -0.00076 8 7 2 -0.08746 -0.00150 -0.00005 8 7 3 4.16378 0.07115 0.00242 8 7 4 0.90370 0.01543 0.00052 8 7 5 3.68624 0.06275 0.00213 8 7 6 0.08510 0.00145 0.00005 8 7 7 25.02082 0.42456 0.01443 8 8 1 14.61343 0.24954 0.00848 8 8 2 56.99908 0.97274 0.03306 8 8 3 408.39941 6.96620 0.23678 8 8 4 -18.50703 -0.31537 -0.01072 8 8 5 -267.89171 -4.55192 -0.15472 8 8 6 -373.79975 -6.34639 -0.21571 8 8 7 14.68442 0.24873 0.00845 8 8 8 1363.61214 23.05593 0.78366 9 1 1 949.35201 16.35779 0.55599 9 2 1 -54.45881 -0.93778 -0.03187 9 2 2 12.04245 0.20725 0.00704 9 3 1 -23.66589 -0.40732 -0.01384 9 3 2 1.09302 0.01880 0.00064 9 3 3 -13.27605 -0.22824 -0.00776 9 4 1 2.83077 0.04867 0.00165 9 4 2 44.88329 0.77127 0.02621 9 4 3 34.92388 0.59982 0.02039 9 4 4 1161.94095 19.93673 0.67764 9 5 1 9.16514 0.15714 0.00534 9 5 2 -3.24768 -0.05565 -0.00189 9 5 3 -2.35448 -0.04032 -0.00137 9 5 4 -15.11468 -0.25860 -0.00879 9 5 5 -3.01870 -0.05150 -0.00175 9 6 1 -1.09785 -0.01881 -0.00064 9 6 2 1.77263 0.03035 0.00103 9 6 3 -0.30957 -0.00530 -0.00018 9 6 4 -1.42273 -0.02432 -0.00083 9 6 5 8.51167 0.14509 0.00493 9 6 6 -9.26898 -0.15788 -0.00537 9 7 1 183.93471 3.14362 0.10685 9 7 2 -17.14096 -0.29278 -0.00995 9 7 3 -8.35073 -0.14256 -0.00485 9 7 4 -160.10695 -2.73063 -0.09281 9 7 5 5.25639 0.08939 0.00304 9 7 6 -0.87916 -0.01494 -0.00051 9 7 7 101.46934 1.72016 0.05847 9 8 1 -3.15966 -0.05391 -0.00183 9 8 2 -0.73914 -0.01260 -0.00043 9 8 3 -7.64401 -0.13027 -0.00443 9 8 4 3.31625 0.05646 0.00192 9 8 5 4.64344 0.07883 0.00268 9 8 6 4.63387 0.07860 0.00267 9 8 7 -1.96280 -0.03322 -0.00113 9 8 8 -24.68025 -0.41691 -0.01417 9 9 1 -127.77468 -2.17791 -0.07403 9 9 2 13.63555 0.23228 0.00789 9 9 3 3.91053 0.06658 0.00226 9 9 4 -10.00995 -0.17026 -0.00579 9 9 5 2.73708 0.04642 0.00158 9 9 6 -10.11398 -0.17140 -0.00583 9 9 7 42.13756 0.71242 0.02421 9 9 8 17.46818 0.29481 0.01002 9 9 9 1060.18759 17.87623 0.60760 10 1 1 20.00857 0.34452 0.01171 10 2 1 -37.36553 -0.64299 -0.02185 10 2 2 -655.49583 -11.27303 -0.38316 10 3 1 3.36617 0.05790 0.00197 10 3 2 65.10239 1.11905 0.03804 10 3 3 9.50601 0.16332 0.00555 10 4 1 6.21390 0.10677 0.00363 10 4 2 25.68619 0.44108 0.01499 10 4 3 -1.88797 -0.03240 -0.00110 10 4 4 35.23470 0.60415 0.02053 10 5 1 -3.36503 -0.05765 -0.00196 10 5 2 -78.07261 -1.33682 -0.04544 10 5 3 3.30067 0.05649 0.00192 10 5 4 2.00592 0.03430 0.00117 10 5 5 214.34134 3.65415 0.12420 10 6 1 1.58576 0.02715 0.00092 10 6 2 19.37185 0.33144 0.01127 10 6 3 31.25312 0.53444 0.01817 10 6 4 -2.38997 -0.04083 -0.00139 10 6 5 -340.41698 -5.79888 -0.19710 10 6 6 215.14254 3.66194 0.12447 10 7 1 24.58277 0.41985 0.01427 10 7 2 6.47535 0.11053 0.00376 10 7 3 -0.73791 -0.01259 -0.00043 10 7 4 -25.25715 -0.43047 -0.01463 10 7 5 -19.35306 -0.32890 -0.01118 10 7 6 21.32213 0.36207 0.01231 10 7 7 -103.41880 -1.75201 -0.05955 10 8 1 -0.38568 -0.00658 -0.00022 10 8 2 -0.97410 -0.01660 -0.00056 10 8 3 -4.56310 -0.07771 -0.00264 10 8 4 0.33680 0.00573 0.00019 10 8 5 -32.53666 -0.55196 -0.01876 10 8 6 -22.12707 -0.37507 -0.01275 10 8 7 2.11807 0.03582 0.00122 10 8 8 -11.34616 -0.19153 -0.00651 10 9 1 -7.29071 -0.12418 -0.00422 10 9 2 17.10895 0.29124 0.00990 10 9 3 -0.06952 -0.00118 -0.00004 10 9 4 -4.85951 -0.08260 -0.00281 10 9 5 -11.54367 -0.19565 -0.00665 10 9 6 13.42173 0.22730 0.00773 10 9 7 7.69579 0.13002 0.00442 10 9 8 0.73178 0.01234 0.00042 10 9 9 32.71311 0.55121 0.01874 10 10 1 -25.26298 -0.43001 -0.01462 10 10 2 -282.56750 -4.80680 -0.16338 10 10 3 3.09598 0.05264 0.00179 10 10 4 18.89474 0.32094 0.01091 10 10 5 257.44000 4.36028 0.14820 10 10 6 -357.24832 -6.04590 -0.20550 10 10 7 30.03701 0.50713 0.01724 10 10 8 -20.24762 -0.34125 -0.01160 10 10 9 38.32992 0.64541 0.02194 10 10 10 -1019.70767 -17.15822 -0.58320 11 1 1 -2.08597 -0.03589 -0.00122 11 2 1 12.26582 0.21091 0.00717 11 2 2 186.11102 3.19824 0.10871 11 3 1 -0.52171 -0.00897 -0.00030 11 3 2 -8.29552 -0.14248 -0.00484 11 3 3 11.56319 0.19851 0.00675 11 4 1 -4.98495 -0.08559 -0.00291 11 4 2 -9.81037 -0.16834 -0.00572 11 4 3 0.25373 0.00435 0.00015 11 4 4 -11.76490 -0.20157 -0.00685 11 5 1 -6.76246 -0.11577 -0.00394 11 5 2 -100.65591 -1.72220 -0.05854 11 5 3 42.87693 0.73324 0.02492 11 5 4 5.51604 0.09424 0.00320 11 5 5 232.34787 3.95810 0.13453 11 6 1 11.62804 0.19891 0.00676 11 6 2 112.40195 1.92163 0.06531 11 6 3 83.49606 1.42673 0.04849 11 6 4 -13.12338 -0.22402 -0.00761 11 6 5 -638.46931 -10.86779 -0.36939 11 6 6 100.01988 1.70114 0.05782 11 7 1 -13.20403 -0.22534 -0.00766 11 7 2 -2.14291 -0.03655 -0.00124 11 7 3 1.14644 0.01954 0.00066 11 7 4 11.72277 0.19964 0.00679 11 7 5 -10.82229 -0.18378 -0.00625 11 7 6 16.38111 0.27795 0.00945 11 7 7 64.09505 1.08500 0.03688 11 8 1 -0.65183 -0.01110 -0.00038 11 8 2 -6.26263 -0.10662 -0.00362 11 8 3 -25.61359 -0.43586 -0.01481 11 8 4 0.30580 0.00520 0.00018 11 8 5 -78.52491 -1.33111 -0.04524 11 8 6 -101.20965 -1.71427 -0.05827 11 8 7 0.43901 0.00742 0.00025 11 8 8 -82.25557 -1.38748 -0.04716 11 9 1 3.90724 0.06650 0.00226 11 9 2 -5.66585 -0.09638 -0.00328 11 9 3 2.31177 0.03930 0.00134 11 9 4 5.98748 0.10169 0.00346 11 9 5 -7.87422 -0.13336 -0.00453 11 9 6 5.09150 0.08616 0.00293 11 9 7 -4.26223 -0.07196 -0.00245 11 9 8 0.62199 0.01048 0.00036 11 9 9 -9.79297 -0.16488 -0.00560 11 10 1 17.11022 0.29102 0.00989 11 10 2 223.42715 3.79785 0.12909 11 10 3 -1.67203 -0.02841 -0.00097 11 10 4 -13.97609 -0.23721 -0.00806 11 10 5 -94.07906 -1.59221 -0.05412 11 10 6 -54.74257 -0.92573 -0.03146 11 10 7 -17.78341 -0.30002 -0.01020 11 10 8 -40.02328 -0.67403 -0.02291 11 10 9 -21.41668 -0.36034 -0.01225 11 10 10 717.24676 12.05962 0.40990 11 11 1 1.21893 0.02072 0.00070 11 11 2 21.96465 0.37307 0.01268 11 11 3 19.83611 0.33675 0.01145 11 11 4 -5.68532 -0.09642 -0.00328 11 11 5 -280.31746 -4.74051 -0.16113 11 11 6 -103.18492 -1.74359 -0.05926 11 11 7 17.66745 0.29784 0.01012 11 11 8 -96.26656 -1.61997 -0.05506 11 11 9 13.35654 0.22456 0.00763 11 11 10 55.45842 0.93175 0.03167 11 11 11 808.65231 13.57573 0.46143 12 1 1 -92.16920 -1.58396 -0.05384 12 2 1 5.12048 0.08794 0.00299 12 2 2 26.37442 0.45270 0.01539 12 3 1 1.91815 0.03293 0.00112 12 3 2 -12.39438 -0.21264 -0.00723 12 3 3 33.46375 0.57381 0.01950 12 4 1 54.63282 0.93691 0.03184 12 4 2 -1.21502 -0.02082 -0.00071 12 4 3 -0.64995 -0.01113 -0.00038 12 4 4 24.20986 0.41431 0.01408 12 5 1 10.62725 0.18173 0.00618 12 5 2 68.01339 1.16233 0.03951 12 5 3 114.13766 1.94959 0.06627 12 5 4 -12.43629 -0.21221 -0.00721 12 5 5 -353.18826 -6.00961 -0.20426 12 6 1 1.33243 0.02277 0.00077 12 6 2 -3.20248 -0.05469 -0.00186 12 6 3 63.99612 1.09225 0.03712 12 6 4 -2.45770 -0.04191 -0.00142 12 6 5 -128.36563 -2.18243 -0.07418 12 6 6 -209.53880 -3.55967 -0.12099 12 7 1 173.69000 2.96075 0.10063 12 7 2 -3.65941 -0.06234 -0.00212 12 7 3 -5.97869 -0.10180 -0.00346 12 7 4 -132.18163 -2.24846 -0.07642 12 7 5 -10.28592 -0.17447 -0.00593 12 7 6 3.68750 0.06250 0.00212 12 7 7 -932.74702 -15.77103 -0.53605 12 8 1 -1.44874 -0.02465 -0.00084 12 8 2 1.84734 0.03142 0.00107 12 8 3 -62.13900 -1.05618 -0.03590 12 8 4 1.83913 0.03123 0.00106 12 8 5 -80.15512 -1.35715 -0.04613 12 8 6 -53.00786 -0.89679 -0.03048 12 8 7 4.73688 0.07995 0.00272 12 8 8 -97.65194 -1.64526 -0.05592 12 9 1 -48.69916 -0.82790 -0.02814 12 9 2 -0.88591 -0.01505 -0.00051 12 9 3 1.19932 0.02037 0.00069 12 9 4 -74.62213 -1.26593 -0.04303 12 9 5 1.04057 0.01760 0.00060 12 9 6 -1.97313 -0.03335 -0.00113 12 9 7 68.65423 1.15769 0.03935 12 9 8 0.92700 0.01560 0.00053 12 9 9 10.67776 0.17957 0.00610 12 10 1 -0.84986 -0.01444 -0.00049 12 10 2 -29.99681 -0.50929 -0.01731 12 10 3 -5.60495 -0.09511 -0.00323 12 10 4 -11.09517 -0.18810 -0.00639 12 10 5 39.16218 0.66201 0.02250 12 10 6 -38.41520 -0.64886 -0.02205 12 10 7 -28.69910 -0.48361 -0.01644 12 10 8 1.39073 0.02339 0.00080 12 10 9 2.52893 0.04250 0.00144 12 10 10 -35.90667 -0.60302 -0.02050 12 11 1 -4.68433 -0.07952 -0.00270 12 11 2 -64.78920 -1.09917 -0.03736 12 11 3 -57.72814 -0.97888 -0.03327 12 11 4 12.90231 0.21856 0.00743 12 11 5 228.31961 3.85664 0.13108 12 11 6 -92.46840 -1.56067 -0.05305 12 11 7 -0.26667 -0.00449 -0.00015 12 11 8 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0.03854 0.00131 57 48 13 -11.97932 -0.01035 -0.00035 57 48 14 -23.37052 -0.01430 -0.00049 57 48 16 4.64322 0.00284 0.00010 57 48 17 -5.67375 -0.00346 -0.00012 57 48 18 7.34816 0.00442 0.00015 57 48 19 1.89442 0.00114 0.00004 57 48 22 -3.26930 -0.00189 -0.00006 57 48 23 -8.27526 -0.00478 -0.00016 57 48 24 5.31884 0.00301 0.00010 57 48 27 3.05806 0.00171 0.00006 57 48 29 9.03950 0.00490 0.00017 57 48 31 8.02737 0.00411 0.00014 57 48 33 -3.99632 -0.00201 -0.00007 57 48 35 9.56652 0.00470 0.00016 57 48 36 -3.48566 -0.00170 -0.00006 57 48 39 3.43794 0.00158 0.00005 57 48 40 5.31538 0.00244 0.00008 57 48 41 6.15013 0.00272 0.00009 57 48 43 -5.31271 -0.00224 -0.00008 57 48 45 -14.09202 -0.00568 -0.00019 57 48 47 3.79971 0.00133 0.00005 57 48 48 7.21998 0.00239 0.00008 57 49 1 -29.75519 -0.02203 -0.00075 57 49 2 16.13186 0.01194 0.00041 57 49 3 -14.52074 -0.01074 -0.00036 57 49 4 -8.25261 -0.00610 -0.00021 57 49 5 2.57005 0.00189 0.00006 57 49 6 14.65146 0.01078 0.00037 57 49 7 -14.55893 -0.01069 -0.00036 57 49 8 -8.46644 -0.00621 -0.00021 57 49 9 -16.43921 -0.01204 -0.00041 57 49 10 -17.54612 -0.01284 -0.00044 57 49 11 -3.14095 -0.00230 -0.00008 57 49 12 -25.52255 -0.01864 -0.00063 57 49 13 45.76764 0.03343 0.00114 57 49 14 -19.53471 -0.01011 -0.00034 57 49 16 -6.77032 -0.00350 -0.00012 57 49 17 2.57806 0.00133 0.00005 57 49 18 -5.26990 -0.00268 -0.00009 57 49 20 -3.82078 -0.00194 -0.00007 57 49 22 -4.81854 -0.00236 -0.00008 57 49 23 3.40113 0.00166 0.00006 57 49 27 8.10076 0.00384 0.00013 57 49 28 7.20707 0.00336 0.00011 57 49 31 -5.31647 -0.00230 -0.00008 57 49 32 3.61239 0.00154 0.00005 57 49 33 -7.36229 -0.00314 -0.00011 57 49 34 -9.56416 -0.00399 -0.00014 57 49 35 -2.69088 -0.00112 -0.00004 57 49 37 7.17676 0.00292 0.00010 57 49 38 3.02862 0.00119 0.00004 57 49 39 5.93872 0.00231 0.00008 57 49 41 -9.39864 -0.00351 -0.00012 57 49 42 -3.26246 -0.00117 -0.00004 57 49 43 4.79249 0.00171 0.00006 57 49 44 10.38260 0.00366 0.00012 57 49 45 -4.42842 -0.00151 -0.00005 57 49 46 3.39836 0.00110 0.00004 57 49 49 -7.81268 -0.00185 -0.00006 57 50 1 6.83000 0.00473 0.00016 57 50 2 -75.23101 -0.05206 -0.00177 57 50 3 -6.18816 -0.00428 -0.00015 57 50 4 -16.47259 -0.01138 -0.00039 57 50 5 -74.56406 -0.05137 -0.00175 57 50 6 6.12004 0.00421 0.00014 57 50 7 4.33419 0.00298 0.00010 57 50 8 55.40881 0.03799 0.00129 57 50 9 -4.82156 -0.00330 -0.00011 57 50 10 81.25665 0.05562 0.00189 57 50 11 -208.89118 -0.14287 -0.00486 57 50 12 -58.16242 -0.03973 -0.00135 57 50 13 -8.55142 -0.00584 -0.00020 57 50 14 5.91378 0.00286 0.00010 57 50 16 -7.72801 -0.00373 -0.00013 57 50 17 -2.84181 -0.00137 -0.00005 57 50 18 -2.83577 -0.00135 -0.00005 57 50 19 5.25617 0.00250 0.00008 57 50 20 -3.00810 -0.00143 -0.00005 57 50 23 -4.53586 -0.00207 -0.00007 57 50 24 -8.08291 -0.00361 -0.00012 57 50 28 4.24696 0.00185 0.00006 57 50 29 -8.85580 -0.00379 -0.00013 57 50 30 2.76964 0.00115 0.00004 57 50 31 9.20680 0.00372 0.00013 57 50 32 12.32535 0.00492 0.00017 57 50 33 -13.87480 -0.00553 -0.00019 57 50 34 -12.12228 -0.00473 -0.00016 57 50 35 -2.85319 -0.00111 -0.00004 57 50 36 55.70623 0.02144 0.00073 57 50 37 5.10656 0.00194 0.00007 57 50 38 23.72532 0.00869 0.00030 57 50 39 4.99297 0.00181 0.00006 57 50 40 -4.33482 -0.00157 -0.00005 57 50 41 -3.83240 -0.00134 -0.00005 57 50 44 -5.54167 -0.00183 -0.00006 57 50 45 -9.82022 -0.00313 -0.00011 57 50 46 4.10525 0.00124 0.00004 57 50 47 -5.02740 -0.00139 -0.00005 57 50 49 5.53706 0.00123 0.00004 57 50 50 5.87360 0.00122 0.00004 57 51 1 13.15351 0.00878 0.00030 57 51 2 -22.72039 -0.01516 -0.00052 57 51 3 22.58313 0.01506 0.00051 57 51 4 113.12743 0.07535 0.00256 57 51 5 -11.55943 -0.00768 -0.00026 57 51 6 14.55120 0.00966 0.00033 57 51 7 10.98613 0.00727 0.00025 57 51 8 -15.92077 -0.01052 -0.00036 57 51 9 38.26202 0.02526 0.00086 57 51 10 40.54029 0.02675 0.00091 57 51 11 -60.66576 -0.04000 -0.00136 57 51 12 110.46280 0.07274 0.00247 57 51 13 -93.36316 -0.06148 -0.00209 57 51 14 19.68064 0.00918 0.00031 57 51 15 13.86411 0.00646 0.00022 57 51 16 57.86774 0.02696 0.00092 57 51 19 4.52245 0.00207 0.00007 57 51 21 -17.50447 -0.00791 -0.00027 57 51 22 3.42163 0.00151 0.00005 57 51 25 2.73428 0.00118 0.00004 57 51 26 -15.75682 -0.00676 -0.00023 57 51 29 -4.11789 -0.00170 -0.00006 57 51 30 3.13639 0.00125 0.00004 57 51 33 -10.00182 -0.00384 -0.00013 57 51 34 49.07056 0.01846 0.00063 57 51 35 51.20315 0.01919 0.00065 57 51 36 12.81620 0.00475 0.00016 57 51 37 -3.83563 -0.00141 -0.00005 57 51 38 6.06898 0.00214 0.00007 57 51 39 6.79246 0.00238 0.00008 57 51 41 5.40185 0.00182 0.00006 57 51 43 12.65612 0.00406 0.00014 57 51 44 -4.61395 -0.00147 -0.00005 57 51 45 4.84523 0.00149 0.00005 57 51 46 9.53415 0.00278 0.00009 57 52 2 -28.34743 -0.01882 -0.00064 57 52 3 49.88074 0.03310 0.00113 57 52 4 -4.38215 -0.00291 -0.00010 57 52 5 46.67198 0.03086 0.00105 57 52 6 67.02735 0.04428 0.00150 57 52 7 4.43984 0.00293 0.00010 57 52 8 -105.51972 -0.06942 -0.00236 57 52 9 3.90838 0.00257 0.00009 57 52 10 47.54390 0.03123 0.00106 57 52 11 73.43067 0.04819 0.00164 57 52 12 51.05224 0.03347 0.00114 57 52 13 92.18790 0.06042 0.00205 57 52 16 -5.42744 -0.00252 -0.00009 57 52 19 7.68128 0.00350 0.00012 57 52 20 -6.42315 -0.00292 -0.00010 57 52 22 5.14255 0.00226 0.00008 57 52 24 3.42057 0.00147 0.00005 57 52 25 3.96190 0.00170 0.00006 57 52 27 4.13481 0.00176 0.00006 57 52 29 8.89701 0.00366 0.00012 57 52 30 7.68441 0.00305 0.00010 57 52 31 -4.89535 -0.00190 -0.00006 57 52 32 14.33100 0.00549 0.00019 57 52 33 -19.03367 -0.00728 -0.00025 57 52 34 -4.66522 -0.00175 -0.00006 57 52 35 -7.91049 -0.00295 -0.00010 57 52 36 -36.24264 -0.01338 -0.00045 57 52 38 -9.43156 -0.00331 -0.00011 57 52 39 26.28572 0.00917 0.00031 57 52 40 -5.15142 -0.00179 -0.00006 57 52 42 10.14383 0.00325 0.00011 57 52 48 -7.32448 -0.00184 -0.00006 57 52 52 -10.87441 -0.00208 -0.00007 57 53 1 45.42319 0.02708 0.00092 57 53 2 -7.28488 -0.00434 -0.00015 57 53 3 -20.10692 -0.01197 -0.00041 57 53 4 48.74184 0.02900 0.00099 57 53 5 33.88656 0.02010 0.00068 57 53 6 13.87589 0.00822 0.00028 57 53 7 24.24367 0.01434 0.00049 57 53 9 50.42748 0.02974 0.00101 57 53 10 27.44772 0.01618 0.00055 57 53 11 104.60397 0.06160 0.00209 57 53 12 39.36998 0.02316 0.00079 57 53 13 37.39587 0.02199 0.00075 57 53 14 32.80736 0.01367 0.00046 57 53 15 10.43931 0.00435 0.00015 57 53 16 24.97635 0.01039 0.00035 57 53 17 4.42876 0.00184 0.00006 57 53 19 -3.11418 -0.00127 -0.00004 57 53 20 -10.07443 -0.00411 -0.00014 57 53 21 -8.34088 -0.00337 -0.00011 57 53 22 -3.73066 -0.00147 -0.00005 57 53 24 7.55115 0.00291 0.00010 57 53 25 6.82273 0.00262 0.00009 57 53 26 -14.37600 -0.00551 -0.00019 57 53 27 3.54866 0.00135 0.00005 57 53 29 19.31712 0.00713 0.00024 57 53 32 16.08514 0.00553 0.00019 57 53 33 12.40970 0.00426 0.00014 57 53 34 18.55239 0.00623 0.00021 57 53 35 10.51572 0.00352 0.00012 57 53 36 -26.53148 -0.00879 -0.00030 57 53 38 4.79919 0.00151 0.00005 57 53 41 -5.80632 -0.00175 -0.00006 57 53 42 -3.96794 -0.00114 -0.00004 57 53 43 7.32662 0.00210 0.00007 57 53 46 4.99766 0.00130 0.00004 57 53 47 11.88499 0.00284 0.00010 57 54 1 -55.12843 -0.02982 -0.00101 57 54 2 -35.84966 -0.01938 -0.00066 57 54 3 9.94386 0.00537 0.00018 57 54 4 -199.01471 -0.10741 -0.00365 57 54 5 13.54102 0.00729 0.00025 57 54 6 33.99614 0.01828 0.00062 57 54 7 40.34593 0.02164 0.00074 57 54 8 -28.42655 -0.01522 -0.00052 57 54 9 -176.22908 -0.09429 -0.00320 57 54 10 47.78573 0.02555 0.00087 57 54 11 -9.23206 -0.00493 -0.00017 57 54 12 134.81778 0.07194 0.00245 57 54 13 -52.26726 -0.02789 -0.00095 57 54 14 -25.29031 -0.00956 -0.00032 57 54 15 -16.51100 -0.00623 -0.00021 57 54 16 -72.85538 -0.02750 -0.00093 57 54 17 4.22321 0.00159 0.00005 57 54 18 19.75289 0.00733 0.00025 57 54 19 12.13097 0.00450 0.00015 57 54 20 11.97759 0.00444 0.00015 57 54 21 21.14353 0.00775 0.00026 57 54 22 4.06517 0.00145 0.00005 57 54 24 -5.38324 -0.00188 -0.00006 57 54 25 -9.60180 -0.00335 -0.00011 57 54 26 62.42076 0.02170 0.00074 57 54 27 -4.82434 -0.00167 -0.00006 57 54 28 -8.01438 -0.00273 -0.00009 57 54 29 7.72033 0.00258 0.00009 57 54 30 7.36940 0.00238 0.00008 57 54 31 11.60580 0.00367 0.00012 57 54 32 -54.67173 -0.01705 -0.00058 57 54 33 -42.29456 -0.01317 -0.00045 57 54 34 -16.20473 -0.00494 -0.00017 57 54 35 -13.93888 -0.00423 -0.00014 57 54 36 -6.01302 -0.00181 -0.00006 57 54 37 5.42746 0.00161 0.00005 57 54 38 7.29074 0.00209 0.00007 57 54 39 10.19932 0.00290 0.00010 57 54 40 -19.47994 -0.00552 -0.00019 57 54 41 -4.01004 -0.00109 -0.00004 57 54 42 5.62862 0.00147 0.00005 57 54 43 -4.56161 -0.00119 -0.00004 57 54 47 6.45998 0.00140 0.00005 57 55 1 77.95003 0.03487 0.00119 57 55 2 26.56268 0.01188 0.00040 57 55 3 19.61844 0.00877 0.00030 57 55 4 25.63706 0.01145 0.00039 57 55 5 -5.41323 -0.00241 -0.00008 57 55 6 28.16839 0.01253 0.00043 57 55 7 73.51853 0.03262 0.00111 57 55 8 -62.93824 -0.02788 -0.00095 57 55 9 82.48625 0.03651 0.00124 57 55 10 -38.06352 -0.01683 -0.00057 57 55 11 -36.13324 -0.01597 -0.00054 57 55 12 -65.20517 -0.02878 -0.00098 57 55 13 73.31689 0.03236 0.00110 57 55 14 44.81154 0.01401 0.00048 57 55 15 7.21618 0.00225 0.00008 57 55 17 -5.69667 -0.00177 -0.00006 57 55 18 -11.87211 -0.00365 -0.00012 57 55 22 -4.23495 -0.00125 -0.00004 57 55 26 -18.02479 -0.00518 -0.00018 57 55 27 14.21553 0.00407 0.00014 57 55 28 9.42260 0.00266 0.00009 57 55 29 -16.75255 -0.00464 -0.00016 57 55 31 -13.01971 -0.00340 -0.00012 57 55 32 45.03301 0.01161 0.00039 57 55 33 -5.12802 -0.00132 -0.00004 57 55 34 -24.53492 -0.00619 -0.00021 57 55 35 -15.30276 -0.00384 -0.00013 57 55 36 -5.32092 -0.00132 -0.00004 57 55 38 -23.26966 -0.00551 -0.00019 57 55 39 16.03783 0.00377 0.00013 57 55 40 6.15745 0.00144 0.00005 57 55 43 -5.18396 -0.00111 -0.00004 57 55 45 -9.71395 -0.00200 -0.00007 57 55 47 -13.71396 -0.00246 -0.00008 57 56 1 -85.48727 -0.03081 -0.00105 57 56 2 54.44881 0.01961 0.00067 57 56 3 -38.31599 -0.01380 -0.00047 57 56 4 -187.35531 -0.06739 -0.00229 57 56 5 -21.21632 -0.00761 -0.00026 57 56 6 -103.33704 -0.03703 -0.00126 57 56 7 58.81628 0.02103 0.00071 57 56 8 73.59517 0.02627 0.00089 57 56 9 -261.89428 -0.09339 -0.00317 57 56 10 -63.46186 -0.02261 -0.00077 57 56 11 62.91783 0.02240 0.00076 57 56 12 127.35112 0.04529 0.00154 57 56 13 -364.36374 -0.12957 -0.00440 57 56 14 4.47003 0.00113 0.00004 57 56 19 11.73788 0.00290 0.00010 57 56 20 -4.90431 -0.00121 -0.00004 57 56 21 -6.59012 -0.00161 -0.00005 57 56 22 -10.29845 -0.00246 -0.00008 57 56 24 -10.19462 -0.00237 -0.00008 57 56 25 17.77332 0.00413 0.00014 57 56 26 58.95544 0.01366 0.00046 57 56 27 5.85625 0.00135 0.00005 57 56 28 20.69752 0.00470 0.00016 57 56 30 -16.31148 -0.00352 -0.00012 57 56 31 17.31251 0.00364 0.00012 57 56 32 -139.91471 -0.02907 -0.00099 57 56 34 68.98699 0.01401 0.00048 57 56 35 79.85439 0.01616 0.00055 57 56 37 11.76510 0.00233 0.00008 57 56 38 -6.39432 -0.00122 -0.00004 57 56 39 -60.98143 -0.01154 -0.00039 57 56 40 32.05445 0.00605 0.00021 57 56 42 -8.40660 -0.00146 -0.00005 57 56 43 6.80348 0.00118 0.00004 57 56 48 -15.05669 -0.00205 -0.00007 57 57 1 -110.45369 -0.03393 -0.00115 57 57 2 -38.31867 -0.01176 -0.00040 57 57 3 14.45839 0.00444 0.00015 57 57 4 -126.18642 -0.03868 -0.00131 57 57 5 24.55722 0.00751 0.00026 57 57 6 149.03642 0.04552 0.00155 57 57 7 -26.19180 -0.00798 -0.00027 57 57 8 -101.19553 -0.03078 -0.00105 57 57 9 -251.58580 -0.07646 -0.00260 57 57 10 95.02705 0.02886 0.00098 57 57 11 -103.28503 -0.03134 -0.00107 57 57 12 365.98342 0.11093 0.00377 57 57 13 -22.18681 -0.00672 -0.00023 57 57 14 -8.29334 -0.00178 -0.00006 57 57 15 18.71853 0.00401 0.00014 57 57 16 32.22570 0.00691 0.00023 57 57 18 -10.95662 -0.00231 -0.00008 57 57 19 -19.62507 -0.00413 -0.00014 57 57 20 -8.13686 -0.00171 -0.00006 57 57 21 -17.15422 -0.00357 -0.00012 57 57 25 -22.40110 -0.00444 -0.00015 57 57 26 33.34515 0.00658 0.00022 57 57 27 -6.22342 -0.00122 -0.00004 57 57 28 -21.17459 -0.00410 -0.00014 57 57 30 23.63254 0.00434 0.00015 57 57 31 15.40745 0.00276 0.00009 57 57 32 -61.81282 -0.01095 -0.00037 57 57 33 -133.18982 -0.02355 -0.00080 57 57 34 105.87061 0.01833 0.00062 57 57 35 100.86956 0.01740 0.00059 57 57 38 23.27156 0.00378 0.00013 57 57 39 76.45861 0.01233 0.00042 57 57 40 -26.02493 -0.00419 -0.00014 57 57 42 -11.41319 -0.00169 -0.00006 57 57 46 19.98981 0.00269 0.00009 57 57 49 -21.94955 -0.00216 -0.00007 Num. of 3rd derivatives larger than 0.371D-04: 27071 over 32509 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 623.84739 104.00449 1.87066 2 1 1 1 -31.77698 -5.29447 -0.09523 2 2 1 1 3.96971 0.66100 0.01189 2 2 2 1 41.02646 6.82725 0.12280 2 2 2 2 842.00810 140.03423 2.51871 3 1 1 1 -13.43490 -2.23730 -0.04024 3 2 1 1 0.68909 0.11468 0.00206 3 2 2 1 -4.24974 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0.00007 57 57 51 27 -16.32939 -0.00887 -0.00016 57 57 51 28 6.94085 0.00371 0.00007 57 57 51 34 12.75160 0.00610 0.00011 57 57 51 35 -8.16250 -0.00389 -0.00007 57 57 51 36 5.55896 0.00262 0.00005 57 57 51 37 -7.99327 -0.00372 -0.00007 57 57 51 38 -12.22036 -0.00548 -0.00010 57 57 51 40 -12.42424 -0.00552 -0.00010 57 57 51 41 6.94285 0.00297 0.00005 57 57 51 42 8.49266 0.00348 0.00006 57 57 51 43 51.75205 0.02110 0.00038 57 57 51 44 19.05145 0.00771 0.00014 57 57 51 45 -36.61730 -0.01430 -0.00026 57 57 51 46 10.22225 0.00379 0.00007 57 57 51 48 15.61124 0.00501 0.00009 57 57 51 49 -23.99171 -0.00651 -0.00012 57 57 51 51 116.29795 0.02847 0.00051 57 57 52 19 5.77186 0.00334 0.00006 57 57 52 22 -5.96121 -0.00333 -0.00006 57 57 52 23 -7.36774 -0.00411 -0.00007 57 57 52 24 13.28846 0.00725 0.00013 57 57 52 25 7.81585 0.00426 0.00008 57 57 52 26 4.78802 0.00260 0.00005 57 57 52 27 8.47047 0.00458 0.00008 57 57 52 28 -23.51235 -0.01251 -0.00022 57 57 52 35 6.44889 0.00306 0.00005 57 57 52 36 7.20296 0.00338 0.00006 57 57 52 37 17.61303 0.00817 0.00015 57 57 52 38 -14.27164 -0.00637 -0.00011 57 57 52 39 -8.89820 -0.00394 -0.00007 57 57 52 40 -9.84959 -0.00436 -0.00008 57 57 52 41 -16.70474 -0.00712 -0.00013 57 57 52 42 -9.12190 -0.00372 -0.00007 57 57 52 44 -5.52538 -0.00222 -0.00004 57 57 52 45 10.21669 0.00397 0.00007 57 57 52 50 -26.51465 -0.00670 -0.00012 57 57 52 52 61.39935 0.01489 0.00027 57 57 53 14 -5.61208 -0.00297 -0.00005 57 57 53 19 5.99330 0.00311 0.00006 57 57 53 21 -8.34509 -0.00428 -0.00008 57 57 53 26 6.70624 0.00327 0.00006 57 57 53 27 11.18080 0.00542 0.00010 57 57 53 28 -21.64012 -0.01033 -0.00019 57 57 53 34 13.81074 0.00590 0.00011 57 57 53 35 -13.68536 -0.00582 -0.00010 57 57 53 37 15.82473 0.00658 0.00012 57 57 53 38 -11.10622 -0.00445 -0.00008 57 57 53 39 -6.91581 -0.00275 -0.00005 57 57 53 42 8.86616 0.00324 0.00006 57 57 53 43 13.62069 0.00496 0.00009 57 57 53 44 -8.32902 -0.00301 -0.00005 57 57 53 45 -8.25051 -0.00288 -0.00005 57 57 53 46 -17.94005 -0.00595 -0.00011 57 57 53 47 9.65046 0.00293 0.00005 57 57 53 50 -35.04992 -0.00795 -0.00014 57 57 53 51 32.91964 0.00720 0.00013 57 57 53 52 19.06585 0.00415 0.00007 57 57 53 53 58.27006 0.01138 0.00020 57 57 54 14 7.43775 0.00357 0.00006 57 57 54 23 -6.51618 -0.00296 -0.00005 57 57 54 24 10.23466 0.00454 0.00008 57 57 54 25 7.09201 0.00314 0.00006 57 57 54 26 12.62856 0.00558 0.00010 57 57 54 27 -56.32618 -0.02478 -0.00045 57 57 54 28 -6.15067 -0.00266 -0.00005 57 57 54 31 -10.12656 -0.00407 -0.00007 57 57 54 32 -5.98028 -0.00237 -0.00004 57 57 54 34 -44.89983 -0.01740 -0.00031 57 57 54 35 38.09914 0.01471 0.00026 57 57 54 37 13.20068 0.00498 0.00009 57 57 54 41 -10.44054 -0.00362 -0.00007 57 57 54 51 -73.64823 -0.01461 -0.00026 57 57 54 52 22.45038 0.00443 0.00008 57 57 54 53 -59.07295 -0.01047 -0.00019 57 57 54 54 245.48715 0.03946 0.00071 57 57 55 16 -7.48245 -0.00297 -0.00005 57 57 55 18 9.04073 0.00353 0.00006 57 57 55 19 6.26046 0.00244 0.00004 57 57 55 20 10.82153 0.00422 0.00008 57 57 55 21 -18.25619 -0.00703 -0.00013 57 57 55 22 -8.40839 -0.00316 -0.00006 57 57 55 26 20.14736 0.00736 0.00013 57 57 55 27 37.97225 0.01382 0.00025 57 57 55 34 17.36884 0.00557 0.00010 57 57 55 35 -11.01108 -0.00352 -0.00006 57 57 55 37 -13.31925 -0.00416 -0.00007 57 57 55 42 -10.42235 -0.00286 -0.00005 57 57 55 43 -16.39965 -0.00448 -0.00008 57 57 55 44 13.99552 0.00379 0.00007 57 57 55 45 -9.37888 -0.00245 -0.00004 57 57 55 48 -20.55019 -0.00442 -0.00008 57 57 55 52 13.33325 0.00218 0.00004 57 57 55 53 16.17804 0.00237 0.00004 57 57 55 54 -62.04726 -0.00825 -0.00015 57 57 55 55 84.41881 0.00928 0.00017 57 57 56 14 -19.29895 -0.00618 -0.00011 57 57 56 16 7.84406 0.00251 0.00005 57 57 56 18 7.29112 0.00229 0.00004 57 57 56 23 20.18907 0.00610 0.00011 57 57 56 24 -38.40085 -0.01136 -0.00020 57 57 56 26 11.38997 0.00335 0.00006 57 57 56 27 -123.56424 -0.03623 -0.00065 57 57 56 31 -23.40373 -0.00626 -0.00011 57 57 56 32 -8.13606 -0.00215 -0.00004 57 57 56 34 -42.61847 -0.01100 -0.00020 57 57 56 35 31.33513 0.00806 0.00014 57 57 56 36 -22.60063 -0.00576 -0.00010 57 57 56 38 31.11795 0.00754 0.00014 57 57 56 40 10.10090 0.00242 0.00004 57 57 56 41 19.79084 0.00457 0.00008 57 57 56 44 25.41310 0.00555 0.00010 57 57 56 45 -18.09812 -0.00382 -0.00007 57 57 56 47 -12.19194 -0.00224 -0.00004 57 57 56 49 -18.64720 -0.00273 -0.00005 57 57 56 50 -23.89118 -0.00328 -0.00006 57 57 56 52 -57.72044 -0.00760 -0.00014 57 57 56 53 -40.32249 -0.00476 -0.00009 57 57 56 54 176.19298 0.01887 0.00034 57 57 56 55 -99.70174 -0.00884 -0.00016 57 57 56 56 443.25914 0.03165 0.00057 57 57 57 14 -27.21461 -0.00743 -0.00013 57 57 57 16 14.15513 0.00386 0.00007 57 57 57 18 -14.36337 -0.00385 -0.00007 57 57 57 21 15.94097 0.00422 0.00008 57 57 57 23 -23.23529 -0.00599 -0.00011 57 57 57 24 53.65885 0.01353 0.00024 57 57 57 25 25.97550 0.00654 0.00012 57 57 57 27 -115.99673 -0.02899 -0.00052 57 57 57 28 -12.57684 -0.00309 -0.00006 57 57 57 34 -39.62786 -0.00872 -0.00016 57 57 57 35 33.85860 0.00742 0.00013 57 57 57 36 12.65336 0.00275 0.00005 57 57 57 37 12.49117 0.00268 0.00005 57 57 57 38 -22.23846 -0.00459 -0.00008 57 57 57 41 -14.13224 -0.00278 -0.00005 57 57 57 44 -31.24883 -0.00582 -0.00010 57 57 57 47 27.06889 0.00423 0.00008 57 57 57 48 19.49718 0.00288 0.00005 57 57 57 51 72.54958 0.00817 0.00015 57 57 57 52 41.05756 0.00460 0.00008 57 57 57 54 156.30753 0.01427 0.00026 57 57 57 55 -74.93647 -0.00566 -0.00010 57 57 57 56 166.85131 0.01015 0.00018 57 57 57 57 443.97340 0.02302 0.00041 Num. of 4th derivatives larger than 0.371D-04: 69643 over 487635 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 57, 1, 57,***,***, 0,***, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.308046D-07 / 2, 2, 0.583853D-07 / 3, 3, 0.138554D-06 / 4, 4, 0.295917D-06 / 5, 5, 0.436903D-06 / 6, 6, 0.673921D-06 / 7, 7, 0.686375D-06 / 8, 8, 0.794950D-06 / 9, 9, 0.103909D-05 / 10,10, 0.203289D-05 / 11,11, 0.254617D-05 / 12,12, 0.362933D-05 / 13,13, 0.443957D-05 / 14,14, 0.511373D-05 / 15,15, 0.528399D-05 / 16,16, 0.537271D-05 / 17,17, 0.640735D-05 / 18,18, 0.743981D-05 / 19,19, 0.751418D-05 / 20,20, 0.774962D-05 / 21,21, 0.899616D-05 / 22,22, 0.944678D-05 / 23,23, 0.983860D-05 / 24,24, 0.998855D-05 / 25,25, 0.108660D-04 / 26,26, 0.109369D-04 / 27,27, 0.115256D-04 / 28,28, 0.126676D-04 / 29,29, 0.145179D-04 / 30,30, 0.155888D-04 / 31,31, 0.166113D-04 / 32,32, 0.169054D-04 / 33,33, 0.171080D-04 / 34,34, 0.172092D-04 / 35,35, 0.187822D-04 / 36,36, 0.189436D-04 / 37,37, 0.208545D-04 / 38,38, 0.218176D-04 / 39,39, 0.219100D-04 / 40,40, 0.219826D-04 / 41,41, 0.232628D-04 / 42,42, 0.234908D-04 / 43,43, 0.235277D-04 / 44,44, 0.236416D-04 / 45,45, 0.937943D-04 / 46,46, 0.938397D-04 / 47,47, 0.942803D-04 / 48,48, 0.945687D-04 / 49,49, 0.948294D-04 / 50,50, 0.951790D-04 / 51,51, 0.958577D-04 / 52,52, 0.967665D-04 / 53,53, 0.970766D-04 / 54,54, 0.981966D-04 / 55,55, 0.985864D-04 / 56,56, 0.987860D-04 / 57,57, 0.990265D-04 / 3, 4, 4, -.356423D-09 / 4, 4, 4, -.173629D-09 / 3, 3, 5, -.241283D-09 / 5, 5, 5, -.135181D-09 / 4, 5, 6, -.502623D-09 / 5, 5, 6, -.516395D-09 / 1, 6, 6, -.453129D-09 / 2, 6, 6, 0.655546D-09 / 4, 6, 6, -.623170D-09 / 5, 6, 6, -.464833D-09 / 6, 6, 6, -.928641D-09 / 5, 5, 7, 0.314649D-09 / 6, 7, 7, 0.457876D-09 / 7, 7, 7, 0.199090D-09 / 2, 2, 8, 0.349271D-09 / 4, 4, 8, 0.383349D-09 / 5, 5, 8, 0.268882D-09 / 2, 6, 8, -.543428D-09 / 4, 6, 8, 0.524466D-09 / 5, 6, 8, 0.974962D-09 / 6, 6, 8, 0.161653D-08 / 2, 7, 8, -.665829D-09 / 4, 7, 8, 0.786242D-09 / 7, 7, 8, 0.554799D-09 / 1, 8, 8, 0.265819D-09 / 2, 8, 8, -.473194D-09 / 3, 8, 8, 0.592895D-09 / 5, 8, 8, -.248190D-08 / 6, 8, 8, -.169888D-08 / 7, 8, 8, 0.116061D-08 / 8, 8, 8, 0.151698D-08 / 1, 1, 9, -.471253D-09 / 3, 3, 9, -.289943D-09 / 5, 6, 9, -.115635D-08 / 6, 6, 9, 0.522656D-09 / 7, 7, 9, 0.493435D-09 / 1, 8, 9, 0.535882D-09 / 2, 8, 9, -.665799D-09 / 8, 8, 9, -.409964D-09 / 1, 9, 9, -.404239D-09 / 2, 9, 9, -.305423D-09 / 7, 9, 9, -.241284D-09 / 9, 9, 9, 0.448429D-09 / 1, 2,10, -.897172D-09 / 2, 2,10, 0.731668D-09 / 4, 4,10, 0.397350D-09 / 5, 5,10, 0.466864D-09 / 1, 6,10, -.804451D-09 / 2, 6,10, 0.132537D-08 / 3, 6,10, -.779680D-09 / 5, 6,10, 0.599585D-09 / 6, 6,10, -.419023D-09 / 2, 7,10, 0.152546D-08 / 4, 7,10, -.763032D-09 / 7, 7,10, 0.859448D-09 / 3, 8,10, 0.522429D-09 / 5, 8,10, -.590082D-09 / 6, 8,10, -.553223D-09 / 8, 8,10, -.255823D-09 / 1,10,10, 0.522522D-09 / 2,10,10, 0.277718D-09 / 4,10,10, 0.338590D-09 / 6,10,10, 0.508133D-09 / 7,10,10, 0.800798D-09 / 8,10,10, -.567081D-09 / 10,10,10, -.312214D-09 / 1, 3,11, -.107296D-08 / 2, 3,11, 0.769802D-09 / 3, 3,11, -.314191D-09 / 1, 4,11, 0.610995D-09 / 2, 4,11, -.624592D-09 / 1, 5,11, 0.123911D-08 / 2, 5,11, -.143824D-08 / 3, 6,11, -.583627D-09 / 5, 6,11, 0.947142D-09 / 1, 8,11, -.608755D-09 / 2, 8,11, 0.567454D-09 / 5, 8,11, 0.735322D-09 / 6, 8,11, 0.926715D-09 / 9, 9,11, -.406648D-09 / 1,10,11, 0.581825D-09 / 2,10,11, -.743642D-09 / 4,10,11, 0.601626D-09 / 6,10,11, 0.174626D-08 / 7,10,11, 0.477624D-09 / 8,10,11, 0.543954D-09 / 9,10,11, 0.505987D-09 / 10,10,11, 0.541845D-09 / 2,11,11, -.289122D-09 / 4,11,11, 0.284256D-09 / 5,11,11, 0.644261D-09 / 6,11,11, 0.109503D-08 / 8,11,11, -.961109D-09 / 10,11,11, 0.333281D-09 / 1, 1,12, 0.586720D-09 / 2, 2,12, 0.115591D-08 / 3, 3,12, 0.127145D-08 / 2, 4,12, -.507218D-09 / 4, 4,12, 0.787372D-09 / 1, 5,12, 0.569327D-09 / 5, 5,12, 0.579601D-09 / 3, 6,12, 0.106475D-08 / 4, 6,12, 0.618740D-09 / 6, 6,12, 0.443918D-09 / 1, 7,12, 0.121596D-08 / 2, 7,12, 0.141215D-08 / 3, 7,12, -.542192D-09 / 4, 7,12, 0.935301D-09 / 5, 7,12, 0.527838D-09 / 6, 7,12, 0.918318D-09 / 7, 7,12, 0.110393D-08 / 1, 8,12, 0.543154D-09 / 2, 8,12, -.108069D-08 / 4, 8,12, 0.100527D-08 / 5, 8,12, 0.728066D-09 / 6, 8,12, 0.965873D-09 / 7, 8,12, 0.568159D-09 / 8, 8,12, 0.146590D-08 / 1, 9,12, 0.480764D-09 / 2, 9,12, -.100317D-08 / 3, 9,12, 0.109867D-08 / 5, 9,12, 0.821841D-09 / 7, 9,12, -.153080D-08 / 8, 9,12, -.981585D-09 / 9, 9,12, -.274587D-09 / 2,10,12, 0.749724D-09 / 3,10,12, -.133946D-08 / 5,10,12, -.717577D-09 / 6,10,12, -.123636D-08 / 7,10,12, 0.146265D-08 / 8,10,12, 0.271144D-08 / 10,10,12, -.276704D-09 / 1,11,12, -.101952D-08 / 2,11,12, 0.149529D-08 / 4,11,12, -.115068D-08 / 5,11,12, 0.759389D-09 / 6,11,12, -.381107D-08 / 7,11,12, -.205006D-08 / 8,11,12, -.876730D-09 / 9,11,12, 0.101249D-08 / 10,11,12, 0.340742D-08 / 11,11,12, -.360825D-08 / 2,12,12, -.324871D-09 / 3,12,12, -.258779D-09 / 5,12,12, -.220430D-08 / 6,12,12, 0.712710D-09 / 7,12,12, 0.184068D-08 / 8,12,12, -.287187D-08 / 9,12,12, 0.350663D-08 / 10,12,12, -.565789D-08 / 11,12,12, 0.641496D-09 / 12,12,12, -.287910D-08 / 2, 2,13, 0.385546D-09 / 1, 3,13, -.873329D-09 / 2, 3,13, -.482806D-09 / 3, 3,13, 0.710546D-09 / 2, 5,13, 0.797669D-09 / 5, 5,13, 0.674446D-09 / 3, 6,13, 0.149028D-08 / 6, 6,13, 0.465360D-09 / 1, 7,13, 0.649878D-09 / 2, 7,13, 0.170134D-08 / 3, 7,13, 0.741941D-09 / 5, 7,13, 0.106314D-08 / 7, 7,13, 0.929702D-09 / 1, 8,13, -.136642D-08 / 2, 8,13, 0.984720D-09 / 4, 8,13, -.819564D-09 / 6, 8,13, -.850444D-09 / 8, 8,13, -.590015D-09 / 1, 9,13, -.658854D-09 / 2, 9,13, -.214375D-08 / 4, 9,13, -.560034D-09 / 6, 9,13, 0.114278D-08 / 7, 9,13, -.313015D-08 / 8, 9,13, 0.143707D-08 / 9, 9,13, -.327607D-09 / 1,10,13, -.247958D-08 / 2,10,13, 0.132577D-08 / 3,10,13, -.691800D-09 / 4,10,13, -.195021D-08 / 6,10,13, -.650803D-09 / 7,10,13, -.360149D-08 / 8,10,13, -.162895D-08 / 9,10,13, 0.184866D-08 / 10,10,13, -.782865D-09 / 4,11,13, 0.489155D-09 / 5,11,13, 0.504791D-09 / 7,11,13, 0.872693D-09 / 8,11,13, 0.107019D-08 / 11,11,13, 0.808409D-09 / 1,12,13, 0.111850D-08 / 2,12,13, -.759327D-09 / 4,12,13, -.130070D-08 / 5,12,13, 0.756516D-09 / 6,12,13, 0.533408D-08 / 7,12,13, -.105588D-08 / 8,12,13, 0.452298D-08 / 9,12,13, 0.517850D-08 / 10,12,13, 0.200042D-08 / 11,12,13, -.782316D-08 / 12,12,13, -.326098D-08 / 2,13,13, -.603291D-09 / 4,13,13, 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10,10,12,12, 0.281749D-10 / 1,11,12,12, -.229722D-10 / 2,11,12,12, 0.549410D-10 / 3,11,12,12, -.330562D-10 / 4,11,12,12, -.528574D-10 / 6,11,12,12, -.218758D-09 / 7,11,12,12, -.570865D-10 / 9,11,12,12, 0.179287D-10 / 10,11,12,12, 0.259911D-10 / 11,11,12,12, 0.133603D-09 / 1,12,12,12, 0.109827D-10 / 2,12,12,12, -.115651D-10 / 3,12,12,12, 0.446267D-10 / 5,12,12,12, -.285994D-10 / 6,12,12,12, 0.704415D-10 / 7,12,12,12, 0.872880D-11 / 8,12,12,12, -.438037D-10 / 9,12,12,12, -.305693D-11 / 10,12,12,12, -.257717D-10 / 11,12,12,12, -.287657D-10 / 12,12,12,12, 0.359787D-10 / 1, 1,13,13, 0.631577D-10 / 1, 2,13,13, 0.121703D-09 / 2, 2,13,13, 0.157923D-09 / 1, 3,13,13, -.679737D-10 / 2, 3,13,13, -.926515D-10 / 3, 3,13,13, 0.401515D-10 / 1, 4,13,13, 0.148201D-09 / 2, 4,13,13, 0.266333D-09 / 3, 4,13,13, -.123442D-09 / 4, 4,13,13, 0.224717D-09 / 1, 5,13,13, -.198068D-10 / 2, 5,13,13, -.298602D-10 / 3, 5,13,13, 0.986480D-11 / 4, 5,13,13, -.625657D-10 / 5, 5,13,13, 0.282173D-10 / 1, 6,13,13, 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2,14,14, 0.634060D-10 / 1, 3,14,14, 0.727071D-11 / 2, 3,14,14, -.464724D-10 / 3, 3,14,14, 0.362773D-10 / 1, 4,14,14, 0.622900D-10 / 2, 4,14,14, 0.197714D-10 / 3, 4,14,14, -.736787D-11 / 4, 4,14,14, 0.603034D-10 / 1, 5,14,14, 0.265490D-10 / 2, 5,14,14, -.290321D-10 / 3, 5,14,14, -.372556D-10 / 5, 5,14,14, 0.431422D-10 / 1, 6,14,14, 0.126650D-09 / 2, 6,14,14, -.159663D-09 / 3, 6,14,14, 0.114449D-09 / 4, 6,14,14, 0.101378D-09 / 5, 6,14,14, 0.142191D-10 / 6, 6,14,14, 0.239844D-09 / 1, 7,14,14, 0.406999D-10 / 2, 7,14,14, 0.132262D-10 / 3, 7,14,14, 0.140934D-10 / 4, 7,14,14, 0.265713D-10 / 5, 7,14,14, -.797839D-11 / 6, 7,14,14, 0.746792D-10 / 7, 7,14,14, 0.645434D-10 / 1, 8,14,14, -.588966D-10 / 2, 8,14,14, 0.484759D-10 / 3, 8,14,14, -.289583D-10 / 4, 8,14,14, -.252138D-10 / 5, 8,14,14, -.560660D-10 / 6, 8,14,14, -.168640D-09 / 7, 8,14,14, 0.111161D-10 / 8, 8,14,14, 0.126612D-09 / 2, 9,14,14, -.226318D-10 / 4, 9,14,14, -.136410D-10 / 5, 9,14,14, 0.105365D-10 / 7, 9,14,14, -.364106D-10 / 8, 9,14,14, -.156026D-10 / 9, 9,14,14, 0.110940D-10 / 1,10,14,14, 0.146429D-10 / 2,10,14,14, 0.343727D-10 / 3,10,14,14, -.558971D-10 / 4,10,14,14, 0.110968D-10 / 5,10,14,14, 0.508386D-10 / 6,10,14,14, -.892460D-10 / 7,10,14,14, 0.121105D-10 / 8,10,14,14, 0.226530D-10 / 10,10,14,14, 0.343501D-10 / 1,11,14,14, 0.316063D-10 / 2,11,14,14, 0.133519D-10 / 3,11,14,14, -.969011D-10 / 5,11,14,14, 0.122487D-09 / 6,11,14,14, -.140047D-09 / 7,11,14,14, -.725788D-10 / 8,11,14,14, -.920208D-10 / 9,11,14,14, 0.218456D-10 / 10,11,14,14, 0.994963D-10 / 11,11,14,14, 0.231135D-09 / 1,12,14,14, 0.289157D-10 / 2,12,14,14, -.445256D-10 / 3,12,14,14, 0.154757D-09 / 4,12,14,14, 0.234462D-10 / 5,12,14,14, -.106726D-09 / 6,12,14,14, 0.270413D-09 / 7,12,14,14, 0.689909D-10 / 8,12,14,14, -.108377D-09 / 9,12,14,14, -.262244D-10 / 10,12,14,14, -.106088D-09 / 11,12,14,14, -.228933D-09 / 12,12,14,14, 0.229773D-09 / 1,13,14,14, -.328692D-10 / 2,13,14,14, -.122565D-09 / 3,13,14,14, 0.344046D-10 / 4,13,14,14, -.437684D-10 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0.432838D-10 / 2, 6,15,15, -.654679D-10 / 3, 6,15,15, -.853230D-11 / 4, 6,15,15, 0.328736D-10 / 5, 6,15,15, 0.156131D-10 / 6, 6,15,15, 0.341082D-10 / 1, 7,15,15, 0.180064D-09 / 2, 7,15,15, 0.211078D-09 / 3, 7,15,15, -.761964D-10 / 4, 7,15,15, 0.743514D-10 / 5, 7,15,15, 0.125667D-09 / 7, 7,15,15, 0.322945D-09 / 1, 8,15,15, 0.524008D-10 / 2, 8,15,15, -.139247D-09 / 3, 8,15,15, -.186276D-10 / 4, 8,15,15, 0.711267D-10 / 5, 8,15,15, 0.960160D-11 / 6, 8,15,15, 0.125576D-09 / 7, 8,15,15, 0.372278D-10 / 8, 8,15,15, 0.176595D-09 / 1, 9,15,15, -.757890D-10 / 2, 9,15,15, -.124505D-09 / 3, 9,15,15, 0.371780D-10 / 4, 9,15,15, -.899408D-10 / 5, 9,15,15, -.443338D-10 / 6, 9,15,15, 0.838298D-11 / 7, 9,15,15, -.246255D-09 / 9, 9,15,15, 0.510839D-10 / 1,10,15,15, 0.687495D-10 / 2,10,15,15, 0.100853D-09 / 3,10,15,15, -.868104D-10 / 4,10,15,15, 0.140175D-09 / 5,10,15,15, -.762901D-11 / 6,10,15,15, 0.110237D-10 / 7,10,15,15, 0.198906D-09 / 8,10,15,15, 0.268874D-10 / 9,10,15,15, -.858957D-10 / 10,10,15,15, 0.614566D-10 / 1,11,15,15, -.129630D-10 / 2,11,15,15, 0.826137D-10 / 3,11,15,15, 0.218915D-10 / 4,11,15,15, -.259245D-10 / 5,11,15,15, -.169551D-10 / 6,11,15,15, -.754414D-10 / 8,11,15,15, -.168799D-09 / 10,11,15,15, -.192644D-10 / 11,11,15,15, 0.742149D-10 / 1,12,15,15, -.874544D-11 / 2,12,15,15, 0.105781D-09 / 3,12,15,15, -.126370D-10 / 5,12,15,15, -.389584D-10 / 6,12,15,15, -.921509D-10 / 7,12,15,15, 0.956855D-11 / 8,12,15,15, -.206609D-09 / 9,12,15,15, -.207096D-10 / 10,12,15,15, 0.228102D-10 / 11,12,15,15, 0.124277D-09 / 12,12,15,15, 0.108711D-09 / 1,13,15,15, -.188419D-09 / 2,13,15,15, -.573512D-09 / 3,13,15,15, 0.143326D-09 / 4,13,15,15, -.335094D-09 / 6,13,15,15, 0.186105D-09 / 7,13,15,15, -.687915D-09 / 8,13,15,15, 0.396703D-09 / 9,13,15,15, 0.294612D-09 / 10,13,15,15, -.291566D-09 / 11,13,15,15, -.276890D-09 / 12,13,15,15, -.330257D-09 / 13,13,15,15, 0.871716D-09 / 1,14,15,15, 0.658047D-10 / 2,14,15,15, 0.250370D-09 / 3,14,15,15, -.455505D-10 / 4,14,15,15, 0.119539D-09 / 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/ 51,58,24, -.262017D+00 / 51,58,25, -.954240D-01 / 51,58,26, -.162819D+00 / 51,58,27, 0.213713D-01 / 51,58,28, -.231017D-02 / 51,58,30, 0.180225D-01 / 51,58,31, 0.365901D-01 / 51,58,32, -.692817D+00 / 51,58,33, 0.878615D-01 / 51,58,34, 0.873903D-01 / 51,58,35, 0.408411D-01 / 51,58,36, -.135196D-01 / 51,58,37, 0.134881D+00 / 51,58,38, -.634737D-01 / 51,58,39, -.465729D-01 / 51,58,40, -.799399D-01 / 51,58,41, -.929757D-02 / 51,58,43, -.950483D-02 / 51,58,44, 0.718439D-01 / 51,58,45, 0.608613D-02 / 51,58,46, -.579934D-02 / 51,58,49, 0.745023D-02 / 52,58, 1, 0.827258D-01 / 52,58, 2, -.433841D-01 / 52,58, 3, 0.443063D-01 / 52,58, 4, 0.186563D-01 / 52,58, 5, 0.167107D-01 / 52,58, 6, 0.488429D-01 / 52,58, 7, 0.199220D-02 / 52,58, 8, 0.172234D-01 / 52,58, 9, 0.536968D-01 / 52,58,10, 0.212085D-01 / 52,58,11, 0.797895D-01 / 52,58,12, 0.228700D-01 / 52,58,13, -.114168D+00 / 52,58,14, -.158683D+00 / 52,58,15, -.323230D-01 / 52,58,16, -.616191D-01 / 52,58,17, -.655403D-01 / 52,58,18, 0.123050D-02 / 52,58,19, 0.127031D-01 / 52,58,20, -.752232D-01 / 52,58,21, 0.502726D-02 / 52,58,22, 0.211384D+00 / 52,58,23, 0.133920D-01 / 52,58,24, -.931574D-02 / 52,58,25, 0.102914D-01 / 52,58,26, 0.742483D-02 / 52,58,27, -.419325D-01 / 52,58,28, -.212797D-02 / 52,58,30, -.441455D-01 / 52,58,31, 0.276927D-01 / 52,58,32, 0.100582D+00 / 52,58,33, 0.123869D+00 / 52,58,34, 0.453595D+00 / 52,58,35, 0.538906D+00 / 52,58,36, 0.138141D-01 / 52,58,37, 0.765199D-02 / 52,58,38, 0.247805D-01 / 52,58,39, 0.179794D-01 / 52,58,40, -.159295D-01 / 52,58,41, -.520933D+00 / 52,58,42, -.282754D-02 / 52,58,43, -.730103D-01 / 52,58,44, 0.126832D-01 / 52,58,45, -.594725D-02 / 52,58,46, -.630650D-02 / 52,58,47, -.228274D-01 / 52,58,48, -.599335D-02 / 52,58,50, 0.282405D-02 / 53,58, 1, 0.686117D-02 / 53,58, 2, -.827934D-02 / 53,58, 3, -.104173D-02 / 53,58, 4, 0.349169D-02 / 53,58, 5, 0.258189D-01 / 53,58, 6, 0.432925D-01 / 53,58, 7, -.103343D-01 / 53,58, 8, -.459835D-01 / 53,58, 9, -.100822D-01 / 53,58,10, 0.435729D-01 / 53,58,11, 0.694509D-02 / 53,58,12, -.609692D-01 / 53,58,13, 0.223631D-02 / 53,58,14, 0.711859D-02 / 53,58,15, 0.253568D-02 / 53,58,16, -.100123D+00 / 53,58,17, 0.333275D-01 / 53,58,18, -.428236D-01 / 53,58,19, 0.814316D-01 / 53,58,20, -.937507D-02 / 53,58,21, 0.593855D-02 / 53,58,22, 0.876107D-02 / 53,58,23, -.551000D-02 / 53,58,24, 0.569832D-02 / 53,58,25, 0.965721D-01 / 53,58,26, -.519359D-01 / 53,58,27, -.192837D-01 / 53,58,28, -.306842D+00 / 53,58,29, 0.180790D-02 / 53,58,30, -.127748D+00 / 53,58,31, 0.574216D-01 / 53,58,32, 0.348774D-01 / 53,58,33, 0.414752D+00 / 53,58,34, -.952673D-01 / 53,58,35, -.957741D-02 / 53,58,36, 0.275943D+00 / 53,58,37, 0.828640D-02 / 53,58,38, -.919578D-01 / 53,58,39, 0.153588D+00 / 53,58,40, -.175084D-01 / 53,58,41, -.249590D-01 / 53,58,42, -.120179D+00 / 53,58,43, 0.554904D+00 / 53,58,44, -.445707D-01 / 53,58,45, -.126788D-01 / 53,58,46, -.120914D-01 / 53,58,47, 0.728991D-02 / 53,58,48, 0.341027D-02 / 53,58,52, -.105990D-01 / 54,58, 1, 0.297898D-01 / 54,58, 2, 0.634743D-01 / 54,58, 3, -.199778D-01 / 54,58, 4, 0.123389D+00 / 54,58, 5, -.322869D-01 / 54,58, 6, 0.329296D-02 / 54,58, 7, -.721435D-01 / 54,58, 8, 0.109103D-01 / 54,58, 9, -.241794D-02 / 54,58,10, -.259654D-01 / 54,58,11, 0.102637D-02 / 54,58,12, -.164610D-01 / 54,58,13, 0.199677D-01 / 54,58,14, -.201919D-01 / 54,58,15, -.552883D-01 / 54,58,16, -.140541D-01 / 54,58,17, -.245976D-01 / 54,58,18, -.625205D-02 / 54,58,19, 0.359493D-02 / 54,58,20, 0.317233D-01 / 54,58,21, 0.129381D-01 / 54,58,22, -.209418D-01 / 54,58,23, -.116927D-01 / 54,58,24, -.150991D+00 / 54,58,25, -.590407D-01 / 54,58,26, -.117896D+00 / 54,58,27, 0.973898D-02 / 54,58,28, -.416296D-02 / 54,58,29, 0.352135D-02 / 54,58,30, -.173742D-01 / 54,58,31, 0.870204D-01 / 54,58,32, -.373913D-01 / 54,58,33, 0.545847D-02 / 54,58,35, 0.172596D-01 / 54,58,36, -.206767D-02 / 54,58,37, -.335476D+00 / 54,58,38, -.127819D-01 / 54,58,39, 0.112225D-01 / 54,58,40, -.148553D-02 / 54,58,41, -.159004D-01 / 54,58,42, 0.323146D+00 / 54,58,43, 0.148450D-01 / 54,58,44, -.642471D+00 / 54,58,49, -.159663D-01 / 54,58,51, 0.181078D-02 / 55,58, 1, -.205386D-01 / 55,58, 2, 0.953888D-02 / 55,58, 3, 0.175211D-01 / 55,58, 4, 0.869261D-02 / 55,58, 5, -.271512D-01 / 55,58, 6, 0.454502D-01 / 55,58, 7, 0.211749D-01 / 55,58, 8, 0.127404D-01 / 55,58, 9, -.131658D-01 / 55,58,10, -.241749D-01 / 55,58,11, -.477931D-02 / 55,58,12, 0.622241D-01 / 55,58,13, 0.269288D-01 / 55,58,14, 0.291488D-01 / 55,58,15, 0.151445D-01 / 55,58,16, -.668757D-01 / 55,58,17, -.757800D-01 / 55,58,18, -.204140D-01 / 55,58,19, 0.408171D-02 / 55,58,20, -.555569D-01 / 55,58,21, 0.190014D+00 / 55,58,22, 0.269721D-01 / 55,58,23, -.342973D-01 / 55,58,24, 0.235826D-01 / 55,58,25, -.337217D-01 / 55,58,26, -.212170D-01 / 55,58,27, -.203217D+00 / 55,58,28, 0.236484D-01 / 55,58,29, 0.101126D-01 / 55,58,30, 0.149093D+00 / 55,58,31, -.544647D-02 / 55,58,32, -.256133D-01 / 55,58,33, -.105920D+00 / 55,58,34, -.105365D+00 / 55,58,35, -.189177D-01 / 55,58,36, -.568343D-02 / 55,58,37, -.239366D-01 / 55,58,38, -.242250D-01 / 55,58,39, -.201181D+00 / 55,58,40, 0.140833D+00 / 55,58,41, 0.638109D-01 / 55,58,42, 0.230843D-01 / 55,58,43, -.488111D-01 / 55,58,44, -.745997D-02 / 55,58,45, 0.117535D-02 / 55,58,46, 0.123348D-02 / 55,58,49, -.139552D-02 / 55,58,50, 0.105772D-01 / 55,58,52, 0.222707D-02 / 55,58,53, -.113774D-02 / 56,58, 1, 0.816683D-02 / 56,58, 3, 0.166375D-01 / 56,58, 4, -.149266D-01 / 56,58, 5, -.181673D-01 / 56,58, 6, -.332392D-01 / 56,58, 7, -.133973D-01 / 56,58, 8, -.345618D-01 / 56,58, 9, 0.161529D-02 / 56,58,10, -.170036D-01 / 56,58,11, -.625760D-02 / 56,58,12, 0.244959D-01 / 56,58,13, -.595846D-01 / 56,58,14, 0.426979D-01 / 56,58,15, -.518183D-01 / 56,58,16, -.216422D-01 / 56,58,17, 0.648464D-01 / 56,58,18, 0.111049D-01 / 56,58,19, 0.186402D-01 / 56,58,20, 0.315612D-01 / 56,58,21, 0.198378D+00 / 56,58,22, -.138937D-01 / 56,58,23, 0.409191D-02 / 56,58,24, -.442313D-02 / 56,58,25, -.152120D-01 / 56,58,26, 0.294910D-01 / 56,58,27, 0.158014D+00 / 56,58,28, 0.505251D-01 / 56,58,29, 0.457813D-01 / 56,58,30, 0.128527D+00 / 56,58,31, -.611336D-02 / 56,58,32, 0.271792D-01 / 56,58,33, -.186642D-01 / 56,58,34, 0.861251D-01 / 56,58,36, 0.108065D-01 / 56,58,37, -.367263D-01 / 56,58,38, 0.136938D+00 / 56,58,39, -.916474D-01 / 56,58,40, -.391115D-01 / 56,58,41, -.376873D-01 / 56,58,42, 0.267312D-01 / 56,58,43, -.582777D-01 / 56,58,44, -.104504D-01 / 56,58,46, 0.103853D-02 / 56,58,47, 0.139660D-02 / 56,58,48, -.829337D-02 / 56,58,49, -.167341D-02 / 56,58,50, 0.114642D-02 / 56,58,52, 0.336847D-02 / 56,58,54, 0.152429D-02 / 57,58, 1, 0.215434D-01 / 57,58, 2, 0.617351D-02 / 57,58, 3, -.646253D-01 / 57,58, 4, 0.306588D-01 / 57,58, 5, -.662159D-01 / 57,58, 7, -.278600D-01 / 57,58, 8, -.174769D-01 / 57,58, 9, 0.601178D-01 / 57,58,10, 0.842789D-01 / 57,58,11, -.101404D-01 / 57,58,12, 0.591641D-01 / 57,58,13, 0.697428D-01 / 57,58,14, -.234279D-01 / 57,58,15, 0.244188D-01 / 57,58,16, -.521689D-02 / 57,58,17, 0.378886D-01 / 57,58,18, 0.744021D-01 / 57,58,19, 0.209901D-01 / 57,58,20, -.366755D-02 / 57,58,21, -.217514D-01 / 57,58,22, 0.968651D-02 / 57,58,23, 0.227043D+00 / 57,58,24, 0.157009D+00 / 57,58,25, 0.162477D+00 / 57,58,26, 0.316884D+00 / 57,58,27, -.731094D-01 / 57,58,28, -.486789D-02 / 57,58,29, -.448791D-02 / 57,58,30, 0.267760D-01 / 57,58,31, 0.161134D-02 / 57,58,32, -.814734D-01 / 57,58,33, -.102004D-02 / 57,58,34, 0.804045D-02 / 57,58,35, -.769848D-02 / 57,58,37, 0.486443D+00 / 57,58,38, -.187697D-01 / 57,58,39, -.127894D-01 / 57,58,40, -.131999D-01 / 57,58,41, -.182717D-02 / 57,58,42, -.293646D-01 / 57,58,43, -.384228D-01 / 57,58,44, -.245449D+00 / 57,58,49, 0.205293D-01 / 57,58,51, 0.364536D-02 / 57,58,54, -.218064D-01 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) -0.54595 0.18761 -0.26009 -0.68716 -0.79321 0.20194 Q( 2) -1.28546 -0.09469 -1.70381 -0.42221 0.44050 0.28740 Q( 3) 1.39986 -0.37228 1.73972 -0.21874 -0.53680 -0.64560 Q( 4) -0.60174 0.59524 1.03746 -0.61989 0.41245 0.01495 Q( 5) -0.34240 0.99971 0.73397 -0.10336 -0.03077 0.09694 Q( 6) 1.51471 -0.10908 1.92112 0.09579 -0.30032 2.90323 Q( 7) -0.07954 -0.34715 -0.73168 -0.53130 -1.52092 0.59088 Q( 8) -2.44412 -0.24290 -0.81511 0.47015 -0.57130 -0.97793 Q( 9) -2.72503 0.33618 -2.28490 0.57977 -0.10379 -2.52921 Q( 10) 1.50312 0.63984 0.69159 0.14167 0.46294 0.59934 Q( 11) -2.20203 0.30109 -0.67901 0.34289 -0.67792 -1.28770 Q( 12) 3.88950 -0.18339 2.14638 -0.00383 1.11925 2.80461 Q( 13) 0.51641 0.96190 0.55439 -0.41033 0.93695 0.56678 Q( 14) -1.51894 -1.29659 0.84918 0.26613 -0.40320 0.60632 Q( 15) 0.42981 0.21072 -0.88325 0.05430 0.81758 0.93734 Q( 16) -0.43441 0.15735 -1.27317 0.34038 0.44770 1.44828 Q( 17) 0.43030 -0.81385 -0.36256 1.37125 0.26269 -0.15992 Q( 18) 0.02299 0.65512 1.25744 -0.06322 -0.22778 -1.28397 Q( 19) 0.51143 0.48640 -1.19996 0.26201 -1.51995 0.04352 Q( 20) 0.33191 -0.49639 1.41146 -0.22221 0.32686 -1.40836 Q( 21) 0.47241 -0.51197 -0.18895 -0.79552 0.43668 -0.13954 Q( 22) -0.12937 -0.45000 1.62135 -0.07151 0.25001 -2.02797 Q( 23) -0.52343 0.81089 0.53713 0.03838 -0.00660 0.03057 Q( 24) 0.82887 -1.87844 -0.34525 2.38555 0.91283 -0.23152 Q( 25) 0.77213 0.79982 -3.40487 0.62697 -0.76485 0.69892 Q( 26) 1.19044 -0.13210 -0.94704 0.89903 -0.51980 -0.24130 Q( 27) -1.41393 -1.56721 1.73171 1.11279 0.76104 -0.44383 Q( 28) -2.40221 -0.24859 -1.13109 0.24567 -1.27499 0.59816 Q( 29) 0.17502 -0.14039 -0.24657 2.20527 0.46259 -0.12817 Q( 30) -2.15796 -0.89834 1.04208 -0.01823 0.66288 -0.63017 Q( 31) 1.07689 -0.45946 0.05572 1.47196 0.28400 -0.36132 Q( 32) -4.77578 -0.89055 -3.13256 -1.68671 2.44233 1.94996 Q( 33) 0.38521 0.63654 -2.78167 -0.65441 -0.68623 -6.78732 Q( 34) 2.44268 1.95372 2.64168 2.75371 -0.39025 3.08035 Q( 35) 1.17010 1.03639 3.17197 2.78556 -1.74894 3.76119 Q( 36) -1.83927 3.49559 2.09749 1.04442 0.32100 0.11075 Q( 37) 1.10787 0.90059 -1.25362 0.03015 0.27344 -0.26542 Q( 38) -1.98546 3.73451 3.14363 2.21103 -0.93082 0.95861 Q( 39) 7.37245 -1.31519 10.26361 -0.25127 -4.38597 9.83260 Q( 40) -6.35419 0.37161 -5.65272 -2.54692 -1.58059 -4.33217 Q( 41) 4.26893 -0.56296 3.35150 1.07066 4.64193 1.56551 Q( 42) 9.95961 -0.66056 6.32290 3.44713 -4.10996 3.97372 Q( 43) -3.83129 2.81848 2.71292 -1.71912 -2.75308 -1.64056 Q( 44) -7.13281 2.07511 -3.22051 3.38811 0.19195 -0.95262 Q( 45) 1.27767 5.80784 5.80142 1.04115 2.06716 -0.21673 Q( 46) 14.80647 1.48848 14.92233 -1.17057 -1.75925 18.46792 Q( 47) -2.05768 3.32658 1.10377 8.57535 2.34695 -1.39895 Q( 48) 2.52974 -5.63910 13.01194 -4.07451 4.99754 8.28659 Q( 49) -0.22536 -3.63348 -23.31376 -4.23976 -2.90539 -20.77217 Q( 50) -1.78605 -3.11344 -1.75116 0.98037 3.05766 6.75873 Q( 51) 4.42018 3.19402 -14.74797 0.80832 3.15260 -15.37588 Q( 52) 1.74476 -8.90253 1.31048 5.73231 -0.21552 0.70986 Q( 53) 1.35185 2.07162 6.96830 -2.74225 0.61836 21.83115 Q( 54) 5.25114 5.27930 -4.82489 -1.50007 3.14172 -0.64373 Q( 55) 2.05147 1.07346 10.97968 -6.56452 2.14802 -0.11337 Q( 56) -0.25206 -4.99517 3.95351 2.18218 1.88751 0.23258 Q( 57) -8.76266 0.11225 10.57692 -1.00314 -2.85875 3.90679 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) 0.00015 -0.00003 -0.00001 Q( 2) 0.00004 0.00000 0.00001 Q( 3) -0.00000 0.00002 0.00001 Q( 4) 0.00001 0.00000 -0.00000 Q( 5) 0.00000 0.00000 0.00000 Q( 6) 0.00001 0.00000 0.00001 Q( 7) 0.00003 0.00004 0.00002 Q( 8) 0.00003 0.00000 0.00001 Q( 9) 0.00004 -0.00001 -0.00000 Q( 10) -0.00003 0.00001 0.00002 Q( 11) -0.00001 0.00000 0.00000 Q( 12) 0.00009 0.00000 0.00000 Q( 13) 0.00009 -0.00000 -0.00000 Q( 14) -0.00002 0.00000 -0.00001 Q( 15) -0.00001 -0.00001 -0.00000 Q( 16) -0.00002 -0.00001 -0.00000 Q( 17) -0.00004 -0.00001 -0.00000 Q( 18) 0.00000 -0.00001 -0.00001 Q( 19) 0.00001 -0.00001 -0.00001 Q( 20) 0.00000 -0.00001 -0.00001 Q( 21) 0.00005 0.00003 0.00003 Q( 22) 0.00004 0.00001 0.00000 Q( 23) 0.00003 0.00002 0.00000 Q( 24) 0.00004 0.00001 0.00001 Q( 25) -0.00000 0.00001 0.00001 Q( 26) 0.00002 0.00000 0.00000 Q( 27) -0.00000 -0.00001 -0.00000 Q( 28) 0.00006 -0.00001 -0.00000 Q( 29) 0.00005 0.00002 0.00002 Q( 30) 0.00002 -0.00000 -0.00000 Q( 31) -0.00001 -0.00000 -0.00001 Q( 32) 0.00000 -0.00000 0.00001 Q( 33) 0.00006 0.00001 0.00000 Q( 34) 0.00010 -0.00002 -0.00000 Q( 35) -0.00006 0.00002 0.00001 Q( 36) 0.00002 0.00001 0.00002 Q( 37) 0.00004 0.00001 -0.00001 Q( 38) 0.00005 0.00002 0.00002 Q( 39) 0.00010 0.00001 0.00001 Q( 40) 0.00003 0.00001 0.00003 Q( 41) 0.00003 0.00005 0.00002 Q( 42) -0.00004 0.00006 0.00004 Q( 43) 0.00002 0.00005 0.00004 Q( 44) 0.00023 0.00002 0.00004 Q( 45) 0.00008 0.00004 0.00004 Q( 46) 0.00004 0.00005 0.00005 Q( 47) -0.00000 0.00000 -0.00001 Q( 48) 0.00018 -0.00003 0.00000 Q( 49) -0.00027 0.00005 0.00001 Q( 50) 0.00022 -0.00002 0.00003 Q( 51) -0.00002 0.00001 0.00001 Q( 52) -0.00027 0.00006 0.00003 Q( 53) 0.00003 -0.00001 -0.00000 Q( 54) 0.00002 0.00001 0.00000 Q( 55) -0.00015 -0.00001 -0.00002 Q( 56) -0.00018 -0.00002 -0.00000 Q( 57) 0.00021 -0.00003 -0.00000 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) 4.56866 -0.86222 -0.38957 Q( 2) 1.06834 0.11911 0.26646 Q( 3) -0.09872 0.51469 0.22923 Q( 4) 0.19180 0.00628 -0.04520 Q( 5) 0.14191 0.02548 0.00642 Q( 6) 0.24398 0.08131 0.18268 Q( 7) 1.00406 1.10414 0.48880 Q( 8) 0.96431 0.07863 0.32932 Q( 9) 1.26679 -0.20286 -0.08804 Q( 10) -1.00949 0.15382 0.53550 Q( 11) -0.44532 0.00579 0.07312 Q( 12) 2.58261 0.08715 0.04464 Q( 13) 2.58935 -0.06651 -0.02884 Q( 14) -0.65527 0.13388 -0.23180 Q( 15) -0.42973 -0.30275 -0.07082 Q( 16) -0.66677 -0.42793 -0.02652 Q( 17) -1.09116 -0.24633 -0.06866 Q( 18) 0.12770 -0.32476 -0.21204 Q( 19) 0.16359 -0.22638 -0.23238 Q( 20) 0.13864 -0.28323 -0.21087 Q( 21) 1.62793 0.82164 0.75728 Q( 22) 1.11097 0.35310 0.11006 Q( 23) 0.99050 0.64341 0.08041 Q( 24) 1.07448 0.23881 0.15364 Q( 25) -0.13567 0.27653 0.32125 Q( 26) 0.66825 0.11203 0.06064 Q( 27) -0.13703 -0.42641 -0.05648 Q( 28) 1.85446 -0.24195 -0.05583 Q( 29) 1.49325 0.67870 0.51743 Q( 30) 0.49584 -0.13384 -0.05110 Q( 31) -0.18760 -0.05706 -0.30750 Q( 32) 0.13674 -0.09007 0.33583 Q( 33) 1.79860 0.29661 0.12326 Q( 34) 3.03600 -0.68374 -0.04313 Q( 35) -1.87741 0.47730 0.26330 Q( 36) 0.55382 0.36099 0.57706 Q( 37) 1.31063 0.25875 -0.27467 Q( 38) 1.41417 0.56623 0.58074 Q( 39) 3.05166 0.34564 0.41198 Q( 40) 0.91364 0.40171 0.93156 Q( 41) 0.82786 1.63439 0.63400 Q( 42) -1.34775 1.90000 1.23099 Q( 43) 0.51626 1.45354 1.30992 Q( 44) 7.01921 0.47717 1.13663 Q( 45) 2.53832 1.15674 1.21933 Q( 46) 1.32498 1.46641 1.59837 Q( 47) -0.02864 0.12135 -0.19286 Q( 48) 5.45791 -1.03430 0.09104 Q( 49) -7.95562 1.48551 0.25612 Q( 50) 6.56892 -0.64876 0.77652 Q( 51) -0.64122 0.19800 0.19912 Q( 52) -8.07508 1.70839 0.80518 Q( 53) 0.94067 -0.18330 -0.13385 Q( 54) 0.74668 0.41689 0.07151 Q( 55) -4.44657 -0.21522 -0.66081 Q( 56) -5.31728 -0.45122 -0.04459 Q( 57) 6.19950 -1.03601 -0.05837 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.4540577999D-06 -0.1361231039D-01 TauP bbaa 0.3941999186D-07 0.1181781625D-02 TauP bbbb -0.2770135534D-07 -0.8304657408D-03 TauP ccaa -0.2006150692D-08 -0.6014288469D-04 TauP ccbb -0.1560622196D-07 -0.4678627640D-03 TauP cccc -0.1067838696D-07 -0.3201299873D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9652423945 | [2B-A-C]/[A-C] Delta : 0.0173788027 | [B-C]/[A-C] Sigma : 114.0819536041 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.4797467787D-08 0.1438244660D-03 DELTA K : 0.1285612903D-06 0.3854170524D-02 DELTA JK : -0.1984430816D-07 -0.5949173922D-03 delta J : 0.1063935524D-08 0.3189598459D-04 delta K : 0.4486150928D-07 0.1344914214D-02 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.090269941 0.090269939 2706.22469 b 0.037007289 0.037007392 1109.45370 c 0.036065277 0.036065175 1081.20676 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4573489713D-08 0.1371097723D-03 DJK -0.1850043972D-07 -0.5546292297D-03 DK 0.1274414000D-06 0.3820597055D-02 dJ 0.1063935524D-08 0.3189598459D-04 R5 0.3121101671D-08 0.9356827417D-04 R6 -0.1119890373D-09 -0.3357346876D-05 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.4600848130D-08 0.1379299570D-03 D JK : -0.1866459022D-07 -0.5595503379D-03 D K : 0.1275781921D-06 0.3824697979D-02 d 1 : -0.1063935524D-08 -0.3189598459D-04 d 2 : -0.9830982873D-10 -0.2947254520D-05 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.090269941 0.090269940 2706.22472 b 0.037007289 0.037007302 1109.45100 c 0.036065277 0.036065265 1081.20944 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.6925338835D-08 0.2076164352D-03 DJK -0.3356067360D-07 -0.1006123683D-02 DK 0.1401497847D-06 0.4201584845D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4573489713D-08 0.1371097723D-03 DJK -0.1850043972D-07 -0.5546292297D-03 DK 0.1274414000D-06 0.3820597055D-02 dJ 0.1063935524D-08 0.3189598459D-04 R5 0.3121101671D-08 0.9356827417D-04 R6 -0.1119890373D-09 -0.3357346876D-05 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.0902699 A00= 0.0896999 A0= 0.0896999 Be= 0.0370073 B00= 0.0368069 B0= 0.0368069 Ce= 0.0360653 C00= 0.0358447 C0= 0.0358447 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 2706.225 A00= 2689.136 A0= 2689.136 Be= 1109.451 B00= 1103.443 B0= 1103.443 Ce= 1081.210 C00= 1074.597 C0= 1074.597 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.5011903336D-13 0.1502530820D-02 Phi aab 0.9085076124D-13 0.2723637302D-02 Phi aac 0.1692484351D-13 0.5073940437D-03 Phi abb -0.3231392816D-13 -0.9687471951D-03 Phi abc -0.4200171661D-13 -0.1259179786D-02 Phi acc -0.5008148645D-14 -0.1501405192D-03 Phi bbb 0.1082702194D-13 0.3245859522D-03 Phi bbc 0.4984549263D-14 0.1494330276D-03 Phi bcc 0.1280686694D-14 0.3839402119D-04 Phi ccc 0.3652765191D-17 0.1095071455D-06 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9652423945 | [2B-A-C]/[A-C] Delta : 0.0173788027 | [B-C]/[A-C] Sigma : 114.0819536041 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the A reduced Hamiltonian -------------------------------------- in cm^-1 in Hz Phi J : 0.5415337355D-14 0.1623477297D-03 Phi K : 0.7139662062D-13 0.2140416839D-02 Phi JK : 0.1511046118D-13 0.4530002300D-03 Phi KJ : -0.4180338580D-13 -0.1253233978D-02 phi j : 0.2705842295D-14 0.8111911125D-04 phi k : 0.1703807927D-11 0.5107887665D-01 phi jk : 0.1627198602D-13 0.4878218685D-03 rho : 0.1367920855D-10 mu : 0.7261379676D-15 nu : -0.1185880539D-16 lambda : -0.2164522192D-15 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.4384192561D-14 0.1314347864D-03 H K : -0.1053992643D-12 -0.3159790450D-02 H JK : -0.5447233500D-13 -0.1633039520D-02 H KJ : 0.2056064401D-12 0.6163926004D-02 h 1 : 0.2664331662D-14 0.7987465379D-04 h 2 : 0.5155723972D-15 0.1545647162D-04 h 3 : 0.4151063276D-16 0.1244457463D-05 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.019490 0.019490 0.103246 2 0.019514 0.019514 0.103498 3 0.019534 0.019534 0.103707 4 0.019573 0.019573 0.104119 5 0.019685 0.019685 0.105320 6 0.019717 0.019717 0.105658 7 0.019810 0.019810 0.106660 8 0.019880 0.019880 0.107420 9 0.019917 0.019917 0.107816 10 0.019944 0.019944 0.108113 11 0.019975 0.019975 0.108444 12 0.020022 0.020022 0.108953 13 0.020027 0.020027 0.109006 14 0.039889 0.039944 0.432464 15 0.039986 0.040042 0.434557 16 0.040017 0.040073 0.435240 17 0.040213 0.040271 0.439505 18 0.041367 0.041441 0.465101 19 0.041436 0.041510 0.466643 20 0.041523 0.041599 0.468618 21 0.042471 0.042562 0.490260 22 0.044562 0.044694 0.539716 23 0.044753 0.044889 0.544352 24 0.046754 0.046941 0.594108 25 0.046892 0.047083 0.597622 26 0.047172 0.047372 0.604786 27 0.047588 0.047801 0.615494 28 0.049123 0.049390 0.655866 29 0.050903 0.051242 0.704245 30 0.054494 0.055024 0.807109 31 0.057130 0.057841 0.887082 32 0.058647 0.059481 0.934831 33 0.058838 0.059688 0.940926 34 0.061368 0.062457 1.023586 35 0.061834 0.062971 1.039186 36 0.063103 0.064380 1.082288 37 0.064665 0.066129 1.136500 38 0.069671 0.071859 1.319309 39 0.070754 0.073125 1.360645 40 0.071107 0.073540 1.374247 41 0.076622 0.080160 1.595690 42 0.083675 0.089040 1.902977 43 0.084375 0.089948 1.934927 44 0.085768 0.091770 1.999350 45 0.092050 0.100241 2.302957 46 0.101808 0.114263 2.817088 47 0.121549 0.146070 4.015490 48 0.136031 0.172491 5.029370 49 0.190269 0.295873 9.839520 50 0.217533 0.372819 12.861363 51 0.234107 0.424535 14.895851 52 0.236260 0.431529 15.171122 53 0.293429 0.640408 23.401378 54 0.356541 0.923070 34.550709 55 0.521057 1.917330 73.791551 56 0.802681 4.484025 175.114911 57 1.105064 8.455572 331.903376 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 0.003873 0.028457 2 -0.001456 0.012212 3 0.001726 -0.009086 4 0.004344 0.029662 5 0.000299 -0.005020 6 0.007624 -0.026023 7 0.001429 0.005351 8 -0.000329 0.029356 9 0.022247 0.147805 10 -0.000638 -0.023057 11 -0.005272 0.019085 12 0.006187 -0.081808 13 0.009904 0.026988 14 0.000173 -0.001642 15 -0.004662 -0.008236 16 0.002794 0.005362 17 0.000896 0.002069 18 0.002089 0.002895 19 0.003145 0.009713 20 0.001745 0.002333 21 -0.017511 -0.038963 22 -0.002842 -0.005985 23 0.000099 0.000146 24 0.000615 0.002362 25 -0.001504 0.019671 26 -0.001135 -0.025525 27 -0.001083 -0.007310 28 -0.005928 0.016396 29 0.000816 0.002919 30 -0.000509 -0.014958 31 0.000209 -0.015949 32 -0.000688 0.080107 33 -0.006030 0.113329 34 0.009893 -0.081697 35 0.009987 -0.084966 36 0.000808 -0.000075 37 -0.002185 0.003219 38 0.005909 -0.017994 39 0.056771 -0.042496 40 -0.021730 0.022011 41 0.006998 -0.014423 42 0.023205 0.025509 43 0.001905 -0.006123 44 -0.013655 0.002466 45 0.005769 -0.007233 46 0.046770 -0.017223 47 -0.000606 0.003143 48 0.016179 -0.014704 49 -0.051712 0.018996 50 -0.038475 -0.110245 51 -0.050553 -0.065165 52 0.027755 0.055197 53 0.076671 0.126063 54 0.014342 0.043474 55 0.019170 0.038076 56 0.000288 -0.007417 57 -0.010741 0.038625 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.051320 0.088618 Y(1) (Angs) 0.049383 0.078443 Z(1) (Angs) 0.058193 0.109698 X(2) (Angs) 0.027953 0.031887 Y(2) (Angs) 0.040127 0.083255 Z(2) (Angs) 0.038925 0.073427 X(3) (Angs) 0.047412 0.065215 Y(3) (Angs) 0.046768 0.067726 Z(3) (Angs) 0.053681 0.089623 X(4) (Angs) 0.054431 0.100886 Y(4) (Angs) 0.053468 0.112595 Z(4) (Angs) 0.052620 0.108571 X(5) (Angs) 0.048718 0.076152 Y(5) (Angs) 0.057939 0.115758 Z(5) (Angs) 0.049065 0.097363 X(6) (Angs) 0.119528 0.161387 Y(6) (Angs) 0.126825 0.213026 Z(6) (Angs) 0.148850 0.228114 X(7) (Angs) 0.146646 0.225210 Y(7) (Angs) 0.138070 0.210002 Z(7) (Angs) 0.114167 0.164210 X(8) (Angs) 0.172017 0.309474 Y(8) (Angs) 0.114082 0.151832 Z(8) (Angs) 0.110734 0.144773 X(9) (Angs) 0.093606 0.111058 Y(9) (Angs) 0.147756 0.255400 Z(9) (Angs) 0.158040 0.267344 X(10) (Angs) 0.138246 0.196643 Y(10) (Angs) 0.101382 0.116221 Z(10) (Angs) 0.165263 0.248988 X(11) (Angs) 0.139254 0.164557 Y(11) (Angs) 0.163158 0.248859 Z(11) (Angs) 0.099539 0.142793 X(12) (Angs) 0.062193 0.116768 Y(12) (Angs) 0.054839 0.115776 Z(12) (Angs) 0.042854 0.064043 X(13) (Angs) 0.053160 0.092882 Y(13) (Angs) 0.058976 0.111036 Z(13) (Angs) 0.044868 0.056385 X(14) (Angs) 0.068661 0.140650 Y(14) (Angs) 0.083845 0.215312 Z(14) (Angs) 0.060934 0.124832 X(15) (Angs) 0.170049 0.245101 Y(15) (Angs) 0.193035 0.433584 Z(15) (Angs) 0.154907 0.258149 X(16) (Angs) 0.125637 0.196641 Y(16) (Angs) 0.196940 0.334751 Z(16) (Angs) 0.145594 0.236213 X(17) (Angs) 0.170587 0.311557 Y(17) (Angs) 0.151190 0.302001 Z(17) (Angs) 0.194963 0.355125 X(18) (Angs) 0.140693 0.215488 Y(18) (Angs) 0.128218 0.206502 Z(18) (Angs) 0.164766 0.279482 X(19) (Angs) 0.144824 0.212320 Y(19) (Angs) 0.167764 0.322562 Z(19) (Angs) 0.125531 0.181925 X(20) (Angs) 0.137512 0.185446 Y(20) (Angs) 0.166719 0.249225 Z(20) (Angs) 0.104860 0.167333 X(21) (Angs) 0.141002 0.215647 Y(21) (Angs) 0.103412 0.113290 Z(21) (Angs) 0.166761 0.271021 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) -0.687494 -0.687565 -0.694002 Y(1) (Angs) -1.172519 -1.174606 -1.171586 Z(1) (Angs) -0.812136 -0.816391 -0.817211 X(2) (Angs) 0.253482 0.254015 0.254137 Y(2) (Angs) 0.247772 0.248881 0.244969 Z(2) (Angs) -0.004173 -0.004996 -0.005483 X(3) (Angs) -1.209292 -1.210393 -1.208675 Y(3) (Angs) 0.950789 0.953491 0.947050 Z(3) (Angs) 0.958662 0.962239 0.963134 X(4) (Angs) -2.310813 -2.319230 -2.313585 Y(4) (Angs) -0.127386 -0.124874 -0.113705 Z(4) (Angs) 0.794269 0.796699 0.789750 X(5) (Angs) -2.170443 -2.176705 -2.167996 Y(5) (Angs) -0.782452 -0.789097 -0.791908 Z(5) (Angs) -0.594800 -0.595670 -0.591365 X(6) (Angs) -2.839057 -2.844621 -2.823756 Y(6) (Angs) -1.641768 -1.654691 -1.655548 Z(6) (Angs) -0.694912 -0.692081 -0.680967 X(7) (Angs) -2.469986 -2.483515 -2.476334 Y(7) (Angs) -0.060495 -0.070216 -0.091094 Z(7) (Angs) -1.362196 -1.368785 -1.360054 X(8) (Angs) -2.182438 -2.198163 -2.212155 Y(8) (Angs) -0.897554 -0.895234 -0.868656 Z(8) (Angs) 1.563185 1.572010 1.560850 X(9) (Angs) -3.311773 -3.322339 -3.299119 Y(9) (Angs) 0.288897 0.296772 0.318766 Z(9) (Angs) 0.935472 0.934372 0.915917 X(10) (Angs) -1.519753 -1.517201 -1.506343 Y(10) (Angs) 1.888751 1.895240 1.879941 Z(10) (Angs) 0.486693 0.492502 0.506244 X(11) (Angs) -1.002533 -1.001526 -1.010175 Y(11) (Angs) 1.176638 1.178648 1.163158 Z(11) (Angs) 2.006511 2.011262 2.003863 X(12) (Angs) 0.730416 0.731258 0.726227 Y(12) (Angs) 1.315475 1.319645 1.317623 Z(12) (Angs) -1.139810 -1.141003 -1.136452 X(13) (Angs) 1.783372 1.788262 1.796056 Y(13) (Angs) -0.201155 -0.201259 -0.206609 Z(13) (Angs) 0.980928 0.980904 0.967865 X(14) (Angs) 2.910269 2.918248 2.908426 Y(14) (Angs) -0.852301 -0.856213 -0.846221 Z(14) (Angs) 0.161034 0.163333 0.174027 X(15) (Angs) 3.251711 3.263504 3.239010 Y(15) (Angs) -0.190522 -0.203450 -0.221304 Z(15) (Angs) -0.637613 -0.630347 -0.584012 X(16) (Angs) 3.774467 3.779842 3.755467 Y(16) (Angs) -1.086956 -1.094114 -1.088381 Z(16) (Angs) 0.787484 0.783660 0.771258 X(17) (Angs) 2.581403 2.595540 2.600850 Y(17) (Angs) -1.785184 -1.782434 -1.728229 Z(17) (Angs) -0.304034 -0.301163 -0.281504 X(18) (Angs) 2.152119 2.155896 2.157831 Y(18) (Angs) 0.709736 0.709792 0.677948 Z(18) (Angs) 1.465759 1.465420 1.441397 X(19) (Angs) 1.473801 1.477512 1.506688 Y(19) (Angs) -0.867054 -0.863966 -0.854380 Z(19) (Angs) 1.795252 1.796815 1.763603 X(20) (Angs) -0.444162 -0.443080 -0.460585 Y(20) (Angs) -1.330697 -1.329215 -1.321792 Z(20) (Angs) -1.864218 -1.870054 -1.861533 X(21) (Angs) -0.464910 -0.458654 -0.467436 Y(21) (Angs) -2.108792 -2.112910 -2.099676 Z(21) (Angs) -0.287828 -0.295481 -0.310228 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 Si 1.885595 0.000000 3 C 2.813617 1.887058 0.000000 4 C 2.511574 2.711800 1.550108 0.000000 5 C 1.548718 2.699187 2.518170 1.542182 0.000000 6 H 2.205258 3.689347 3.480201 2.188620 1.093386 7 H 2.171737 3.058845 2.828149 2.163366 1.095374 8 H 2.820039 3.114817 2.174588 1.095842 2.161086 9 H 3.475157 3.687230 2.204329 1.093230 2.189099 10 H 3.427972 2.465385 1.094949 2.187507 2.954378 11 H 3.682739 2.546216 1.091670 2.209436 3.459605 12 F 2.882352 1.630069 2.880807 3.882213 3.621231 13 C 3.203718 1.874173 3.206791 4.099101 4.295751 14 C 3.740788 2.880273 4.567069 5.309066 5.137100 15 H 4.063509 3.095598 4.873523 5.744209 5.454536 16 H 4.740802 3.847799 5.386980 6.160475 6.111087 17 H 3.364404 3.105165 4.842450 5.280941 4.865189 18 H 4.098181 2.445185 3.407981 4.590145 5.015682 19 H 3.400438 2.443347 3.347151 3.984015 4.358901 20 H 1.091378 2.537329 3.709347 3.464086 2.211796 21 H 1.095924 2.479908 3.386573 2.916206 2.182258 6 7 8 9 10 6 H 0.000000 7 H 1.755536 0.000000 8 H 2.466578 3.056339 0.000000 9 H 2.570813 2.471833 1.754163 0.000000 10 H 3.949851 2.849718 3.059654 2.443823 0.000000 11 H 4.314386 3.877126 2.427135 2.695886 1.756266 12 F 4.656647 3.490748 4.548450 4.658321 2.835034 13 C 5.123540 4.858093 4.068371 5.118860 3.939874 14 C 5.866059 5.647506 5.282399 6.373060 5.219628 15 H 6.261538 5.768860 5.905368 6.766370 5.324876 16 H 6.800296 6.683408 6.010183 7.220088 6.080631 17 H 5.436428 5.441580 5.193128 6.369279 5.562601 18 H 5.925362 5.473065 4.623986 5.505672 3.978855 19 H 5.040024 5.116001 3.663723 4.997716 4.274126 20 H 2.683200 2.443236 3.867338 4.322562 4.128986 21 H 2.453651 3.061064 2.800580 3.917908 4.206296 11 12 13 14 15 11 H 0.000000 12 F 3.594680 0.000000 13 C 3.272828 2.811834 0.000000 14 C 4.778326 3.338143 1.538218 0.000000 15 H 5.192216 2.979455 2.185362 1.091957 0.000000 16 H 5.424907 4.330402 2.187813 1.092860 1.762887 17 H 5.191879 3.706583 2.190235 1.093028 1.761684 18 H 3.234538 3.029380 1.095791 2.171879 2.538453 19 H 3.217691 3.732377 1.096530 2.175851 3.088283 20 H 4.645541 2.984397 3.785846 3.947494 4.057589 21 H 4.043153 3.725625 3.209922 3.629336 4.197068 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513995 3.088863 0.000000 19 H 2.521313 2.544946 1.747840 0.000000 20 H 4.988764 3.434353 4.689646 4.157555 0.000000 21 H 4.491411 3.063497 4.227057 3.104793 1.758086 21 21 H 0.000000 Interatomic angles: C1-Si2-C3= 96.4544 Si2-C1-C4= 74.6353 C1-C4-C3= 84.1443 Si2-C3-C4=103.745 Si2-C1-C5=103.1792 C1-C5-C3= 83.9412 Si2-C3-C5= 74.0192 C1-C5-C4=108.6955 Si2-C5-C4= 73.8903 C3-C4-C5=109.0437 Si2-C1-H6=128.637 C3-C1-H6= 86.9152 C1-H6-C4= 69.7236 Si2-C4-H6= 97.101 C3-C4-H6=136.4645 C1-C5-H6=112.0085 Si2-C5-H6=150.3603 C3-C5-H6=146.1846 C4-C5-H6=111.1398 Si2-C1-H7= 97.6102 C3-C1-H7= 67.7144 Si2-C3-H7= 78.0895 C1-H7-C4= 70.8104 Si2-C4-H7= 76.8091 C3-C4-H7= 97.8449 C1-C5-H7=109.2407 Si2-C5-H7= 98.471 C3-C5-H7= 94.756 C4-C5-H7=109.0366 C1-H7-H6= 67.3602 C3-H7-H6= 95.9624 C4-H7-H6= 66.9663 H6-C5-H7=106.6562 Si2-C1-H8= 80.2228 C1-C3-H8= 67.4504 Si2-C3-H8= 99.9086 C1-C4-H8= 94.6238 Si2-C4-H8=101.1307 C3-C4-H8=109.3403 C1-C5-H8= 97.587 Si2-C5-H8= 78.861 C3-H8-C5= 71.0132 C5-C4-H8=108.833 C1-H6-H8= 74.0223 C3-H8-H6= 96.9548 H6-C4-H8= 91.1119 H6-C5-H8= 92.6467 H7-C1-H8= 74.2352 H7-C3-H8= 74.0209 H7-C4-H8=136.8679 H7-C5-H8=137.152 H7-H6-H8= 91.1598 C1-C3-H9= 86.7705 Si2-C3-H9=128.4706 C1-C4-H9=146.3926 Si2-C4-H9=148.3366 C3-C4-H9=111.8441 C1-C5-H9=136.1033 Si2-C5-H9= 97.3797 C3-H9-C5= 69.9418 C5-C4-H9=111.1873 C1-H6-H9= 93.0559 C3-H9-H6= 93.2556 H6-C4-H9= 97.4911 H6-C5-H9= 97.4589 C1-H7-H9= 96.6876 C3-H9-H7= 74.1813 H7-C4-H9= 92.8435 H7-C5-H9= 91.4094 H6-H7-H9= 72.6867 C1-H8-H9= 96.0748 C3-H8-H9= 67.2779 H8-C4-H9=106.514 C5-H8-H9= 67.0592 H6-H8-H9= 72.8479 H7-H9-H8= 91.0186 C1-Si2-H10=103.1641 C1-C3-H10=115.3253 Si2-C3-H10=108.6019 C1-C4-H10= 93.432 Si2-H10-C4= 71.0121 C4-C3-H10=110.4033 C1-C5-H10= 93.9107 C5-Si2-H10= 69.6174 C5-C3-H10=102.4435 C5-C4-H10=103.4106 H6-C4-H10=129.0014 H6-C5-H10=151.497 C1-H7-H10= 84.9649 Si2-H10-H7= 69.8409 H7-C3-H10= 79.9908 H7-C4-H10= 81.8337 C5-H7-H10= 84.5551 H6-H7-H10=116.0789 H8-C3-H10=136.1413 H8-C4-H10=134.7525 H8-C5-H10= 71.5691 Si2-H10-H9= 97.3678 H9-C3-H10= 88.9826 H9-C4-H10= 89.9033 C5-H9-H10= 79.03 H6-H9-H10=103.9068 H7-H9-H10= 70.8595 H8-H9-H10= 92.0863 C1-Si2-H11=111.5298 C1-C3-H11=136.4776 Si2-C3-H11=114.8352 C1-C4-H11=102.3458 Si2-H11-C4= 69.1155 C4-C3-H11=112.351 C5-Si2-H11= 82.4755 C5-C3-H11=143.7868 C5-C4-H11=133.709 H6-C4-H11=157.6119 H7-C3-H11=161.1009 H7-C4-H11=124.9062 C1-H8-H11= 88.8236 Si2-H11-H8= 77.5146 H8-C3-H11= 89.6429 H8-C4-H11= 87.7336 C5-H8-H11= 97.7111 H6-H8-H11=123.6743 Si2-H11-H9= 89.3516 H9-C3-H11=104.6471 H9-C4-H11=104.2734 C5-H9-H11= 89.5578 H6-H9-H11=109.9834 H7-H9-H11= 97.1305 H9-H8-H11= 78.482 Si2-H10-H11= 71.9766 H10-C3-H11=106.8711 C4-H10-H11= 67.115 C5-H10-H11= 90.8616 H7-H10-H11=112.4764 H8-H11-H10= 92.5952 H9-H10-H11= 77.9712 C1-Si2-F12=109.9292 C1-C3-F12= 60.8046 C3-Si2-F12=109.7702 C4-C1-F12= 91.8033 C4-Si2-F12=124.9185 C4-C3-F12=119.2924 C5-C1-F12=105.6396 C5-Si2-F12=111.1189 C5-C3-F12= 83.959 H6-C1-F12=132.0414 H7-C1-F12= 86.1571 H7-C3-F12= 75.3827 H8-C1-F12=105.8053 H8-C3-F12=127.692 H9-C3-F12=132.2649 C1-F12-H10= 73.6729 H10-Si2-F12= 85.0192 C3-H10-F12= 81.3169 C4-H10-F12=100.4467 C5-H10-F12= 77.4062 H7-H10-F12= 75.766 H9-H10-F12=123.7098 H11-Si2-F12=117.0992 H11-C3-F12=123.0573 H11-H10-F12=100.4129 C1-Si2-C13=116.8824 C3-Si2-C13=116.9887 C4-Si2-C13=125.7326 C5-Si2-C13=139.1693 H10-Si2-C13=129.9344 H11-Si2-C13= 94.3004 C1-F12-C13= 68.4628 F12-Si2-C13=106.5138 C3-F12-C13= 68.5594 H10-F12-C13= 88.4861 C1-Si2-C14=101.3736 C3-Si2-C14=145.8976 C4-Si2-C14=143.3703 C5-Si2-C14=134.0364 H10-Si2-C14=154.9911 H11-Si2-C14=123.3017 F12-Si2-C14= 91.16 Si2-C13-C14=114.7876 F12-C13-C14= 95.7767 C1-F12-H15= 87.7544 Si2-F12-H15= 78.4097 C3-F12-H15=112.5206 H10-F12-H15=132.622 Si2-C13-H15= 99.0918 F12-C13-H15= 71.9641 Si2-C14-H15= 90.8597 F12-H15-C14= 99.4976 C13-C14-H15=111.2458 Si2-C13-H16=142.5055 F12-C13-H16=119.5048 Si2-C14-H16=147.5967 C13-C14-H16=111.3874 F12-H15-H16=130.1072 C13-H15-H16= 66.2999 H15-C14-H16=107.5846 Si2-C13-H17= 99.3401 F12-C13-H17= 94.8212 Si2-C14-H17= 91.3775 C13-C14-H17=111.5714 F12-H15-H17= 99.6409 C13-H15-H17= 66.4033 H15-C14-H17=107.4658 C13-H16-H17= 66.3493 H16-C14-H17=107.3713 H15-H17-H16= 60.0516 C1-Si2-H18=141.9419 C3-Si2-H18=102.9902 C4-Si2-H18=125.6888 C5-Si2-H18=154.2828 H10-Si2-H18=108.2426 H11-Si2-H18= 80.7577 F12-Si2-H18= 93.892 Si2-C13-H18=107.9471 F12-C13-H18= 90.6506 Si2-H18-C14= 76.9405 C14-C13-H18=109.9492 Si2-H18-H15= 76.7753 F12-H15-H18= 66.0361 H15-C13-H18= 95.5978 H15-C14-H18= 96.468 Si2-H18-H16=101.7634 H16-C13-H18= 93.9811 H16-C14-H18= 94.9398 H15-H16-H18= 70.3256 H17-C13-H18=137.5743 H17-C14-H18=139.8546 H17-H15-H18= 89.9603 H17-H16-H18= 90.7671 C1-Si2-H19=102.7754 C3-Si2-H19=100.4495 C4-Si2-H19=101.0882 C5-Si2-H19=115.8179 H10-Si2-H19=121.0839 H11-Si2-H19= 80.2851 F12-Si2-H19=131.7441 Si2-C13-H19=107.7792 F12-C13-H19=141.4385 Si2-H19-C14= 76.909 C14-C13-H19=110.2182 H15-C13-H19=137.9587 H15-C14-H19=139.4525 Si2-H19-H16=101.6054 H16-C13-H19= 94.4002 H16-C14-H19= 95.1676 H15-H16-H19= 90.4686 Si2-H19-H17= 76.9666 H17-C13-H19= 95.7021 H17-C14-H19= 96.6122 H15-H17-H19= 89.7266 H17-H16-H19= 70.3781 Si2-H19-H18= 69.1072 H18-C13-H19=105.7377 C14-H18-H19= 66.4152 H15-H18-H19= 90.2505 H16-H18-H19= 69.914 H17-H19-H18= 90.0604 Si2-C1-H20=114.2658 C3-C1-H20=139.2382 C3-Si2-H20=113.1204 C4-C1-H20=145.1838 C4-Si2-H20= 82.5177 C5-C1-H20=112.6608 Si2-H20-C5= 68.8791 C3-C5-H20=103.1068 C4-C5-H20=133.8901 H6-C1-H20=103.7645 Si2-H20-H6= 89.8892 C4-H6-H20= 90.0501 H6-C5-H20=103.2921 H7-C1-H20= 90.7476 Si2-H20-H7= 75.755 C3-H7-H20= 89.1352 C4-H7-H20= 97.3389 H7-C5-H20= 88.5515 H6-H7-H20= 77.5339 H8-C1-H20=160.7864 H8-C5-H20=124.3493 H8-H6-H20= 97.26 H9-C5-H20=158.3468 H9-H6-H20=110.6971 H9-H7-H20=123.1514 H10-Si2-H20=111.2397 H10-C5-H20=105.2072 H10-H7-H20=102.2653 H11-Si2-H20=132.0826 F12-C1-H20= 84.5968 F12-Si2-H20= 88.694 C3-F12-H20= 78.4378 C5-H20-F12= 87.0242 H6-H20-F12=110.3833 H7-H20-F12= 79.3676 H10-F12-H20= 90.3538 C13-Si2-H20=117.4353 C13-F12-H20= 81.5011 C14-Si2-H20= 93.3287 H15-F12-H20= 85.7441 H18-Si2-H20=140.5082 H19-Si2-H20=113.1635 Si2-C1-H21=109.7034 C3-C1-H21=112.4133 C3-Si2-H21=100.8259 C4-C1-H21=100.4153 C4-Si2-H21= 68.1787 C3-C4-H21= 93.5626 C5-C1-H21=110.03 Si2-H21-C5= 70.4237 C3-C5-H21= 91.9055 C4-C5-H21=101.6891 H6-C1-H21= 89.4807 Si2-H21-H6= 96.8 C4-H6-H21= 77.6006 H6-C5-H21= 90.7523 H7-C1-H21=136.4957 H7-C4-H21= 72.4043 H7-C5-H21=135.468 H7-H6-H21= 91.7814 C1-H21-H8= 79.7558 Si2-H21-H8= 72.0054 C3-H8-H21= 84.8034 C4-H8-H21= 84.9541 H8-C5-H21= 80.2995 H8-H6-H21= 69.3879 H9-C4-H21=152.4002 H9-C5-H21=127.3435 H9-H6-H21=102.4534 H9-H8-H21=116.7976 H10-Si2-H21=116.5462 H10-C4-H21=110.1905 H10-C5-H21=109.0203 H11-Si2-H21=107.1027 H11-C4-H21=103.285 H11-H8-H21=101.0809 F12-C1-H21=133.7817 F12-Si2-H21=128.8656 C13-Si2-H21= 93.9549 C14-Si2-H21= 84.8842 H18-Si2-H21=118.2439 H19-Si2-H21= 78.1906 H20-C1-H21=106.9829 Si2-H21-H20= 71.2508 C4-H21-H20= 92.2623 C5-H21-H20= 67.3005 H6-H21-H20= 77.1979 H7-H20-H21= 92.0669 H8-H21-H20=114.1078 F12-H20-H21=100.3361 Dihedral angles: C4-C3-Si2-C1= 9.95 C5-C1-Si2-C3= 15.28 C4-C5-C1-Si2= -37.31 C3-C4-C5-C1= 48.36 C5-C4-C3-Si2= -33.47 H6-C1-Si2-C3= 3.95 C4-H6-C1-Si2= -11.96 C3-C4-H6-C1= 25.24 H6-C4-C3-Si2= -28.12 H6-C5-C1-Si2=-160.5 H6-C5-C3-C1= 121.24 H6-C5-C3-Si2= 132.76 H6-C5-C4-C1= 123.71 H6-C5-C4-Si2= 149.12 H6-C5-C4-C3= 172.07 H7-C1-Si2-C3= 43.65 C4-H7-C1-Si2= -64.91 C3-C4-H7-C1= 77.09 H7-C4-C3-Si2= -60.59 H7-C5-C1-Si2= 81.56 H7-C5-C3-C1=-108.89 H7-C5-C3-Si2= -97.37 H7-C5-C4-C1=-119. H7-C5-C4-Si2= -93.59 H7-C5-C4-C3= -70.64 H6-H7-C1-Si2=-137.22 H6-H7-C1-C3=-107.41 H6-H7-C3-Si2= 92.52 H6-H7-C4-C1= 72.85 H6-H7-C4-Si2= 112.72 H6-H7-C4-C3= 149.93 H7-C5-H6-C1= 119.47 H7-C5-H6-C4=-118.73 H8-C3-Si2-C1= 38.71 H8-C4-C1-Si2=-101.5 H8-C4-C3-C1= 92.86 H8-C4-C3-Si2= 85.41 H8-C5-C1-Si2= -64.53 C3-H8-C5-C1= 77.02 C5-H8-C3-Si2= -61.95 H8-C4-C5-C1= -70.84 H8-C4-C5-Si2= -96.26 H8-C4-C5-C3=-119.2 H8-H6-C1-Si2= -39.37 C3-H8-H6-C1= 51.13 H6-H8-C3-Si2= -66.24 H8-C4-H6-C1= -94.85 H8-C5-H6-C1= -99.28 H6-C5-H8-C3=-170.36 H8-C4-C5-H6= 52.87 H8-C3-C1-H7= 89.52 H8-C4-H7-C1= -52.41 H8-C4-H7-C3=-129.5 H8-C5-H7-C1= 125.59 H7-C5-H8-C3= -52.21 H8-C4-C5-H7= 170.16 H8-H6-H7-C1= 71.81 H7-H6-H8-C3= -12.79 H8-C4-H7-H6= 20.44 H8-C5-H7-H6=-113.17 H9-C3-Si2-C1= -3.41 H9-C4-C1-Si2= 128.94 H9-C4-C3-C1=-149.41 H9-C4-C3-Si2=-156.86 H9-C5-C1-Si2= -32.04 C3-H9-C5-C1= 25.26 C5-H9-C3-Si2= -7.12 H9-C4-C5-C1= 172.14 H9-C4-C5-Si2= 146.72 H9-C4-C5-C3= 123.78 H9-H6-C1-Si2= -2.99 C3-H9-H6-C1= 0.46 H6-H9-C3-Si2= 1.91 H9-C4-H6-C1= 158.33 H9-C5-H6-C1=-146.8 H6-C5-H9-C3= 158.19 H9-C4-C5-H6= -64.15 H9-H7-C1-Si2= -69.16 C3-H9-H7-C1= 51.1 H7-H9-C3-Si2= -34.43 H9-C4-H7-C1=-170.4 H9-C4-H7-C3= 112.51 H9-C5-H7-C1= 140.54 H7-C5-H9-C3= -94.81 H9-C4-C5-H7= 53.14 H9-H7-H6-C1=-105.2 H6-H7-H9-C3= 114.84 H9-C4-H7-H6= -97.55 H9-C5-H7-H6= -98.22 H9-H8-C1-Si2= 89.01 H9-H8-C3-C1=-107.52 H9-H8-C3-Si2=-134.33 H9-C4-H8-C1= 153.57 H9-C4-H8-C3=-121.02 H9-H8-C5-C1= 149.69 H9-H8-C5-Si2= 110.94 H9-H8-C5-C3= 72.67 H9-C4-H8-C5= 119.96 H9-H8-H6-C1= 114.71 H9-C4-H8-H6= 98.15 H9-H8-C5-H6= -97.69 H8-H9-H7-C1= -13.04 H7-H9-H8-C3= 72.08 H9-H8-C5-H7= 20.46 H9-H8-H6-H7= 50.79 H10-C3-Si2-C1=-107.5 C4-H10-Si2-C1= 36.48 H10-C3-C4-C1= 108.74 H10-C3-C4-Si2= 116.19 H10-Si2-C1-C5= -9.07 H10-C3-C5-C1= 117.57 H10-C3-C5-Si2= 106.06 H10-C4-C5-C1= 76.94 C5-C4-H10-Si2= -60.56 H10-C3-C4-C5= 82.72 H10-Si2-C1-H6= -20.4 H10-C3-C1-H6= -86.92 H10-C4-H6-C1= 62.35 H6-C4-H10-Si2= -72.77 H10-C3-C4-H6= 88.07 H10-C5-H6-C1=-153.96 H10-Si2-C5-H6=-150.69 H10-C3-C5-H6=-121.18 H10-C4-C5-H6=-159.35 H10-Si2-C1-H7= 19.3 H10-C3-C1-H7= -42.33 H10-C4-H7-C1= 100.11 H7-C4-H10-Si2= -79.46 H10-C3-C4-H7= 55.6 H10-H7-C5-C1= -88.49 H10-Si2-C5-H7= 61.35 H10-C3-C5-H7= 8.69 H10-C4-C5-H7= -42.06 H10-H7-H6-C1= -71.94 H6-H7-H10-Si2= 74.79 H10-C3-H7-H6=-155.87 H10-C4-H7-H6= 172.95 H10-H7-C5-H6= 150.26 H10-Si2-C1-H8= -53.17 H10-C3-H8-C1= 103.67 H10-C4-H8-C1= -99.48 H8-C4-H10-Si2= 74.16 H10-C3-C4-H8=-158.4 H10-C5-H8-C1= -91.61 H10-Si2-C5-H8= -75.22 H10-C3-H8-C5= 68.52 H10-C4-H8-C5=-133.09 H10-C3-H8-H6= 64.24 H10-C4-H8-H6=-154.91 H10-C5-H8-H6= 155.77 H10-H7-C1-H8= 61.31 H10-H7-C5-H8= 37.09 H10-H7-H6-H8= -0.13 H9-H10-Si2-C1= 33.04 H9-C4-H10-Si2=-172.35 H10-C3-C4-H9= -40.67 H10-H9-C5-C1= 51.27 C5-H9-H10-Si2= -33.11 H10-C3-H9-C5= 106.05 H10-C4-H9-C5= 104.36 H10-H9-H6-C1= 25.17 H6-H9-H10-Si2= -34.93 H10-C3-H9-H6= 115.08 H10-C4-H9-H6= 129.39 H10-H9-C5-H6=-175.8 H10-H9-H7-C1= 78.82 H7-H9-H10-Si2= -59.04 H10-C3-H9-H7= 78.74 H10-C4-H9-H7= 81.82 H10-H9-C5-H7= -68.8 H10-H9-H7-H6= 142.55 H10-H9-H8-C1= -60.89 H8-H9-H10-Si2= 31.32 H10-C3-H8-H9= -3.85 H10-C4-H9-H8=-137.21 H10-H9-H8-C5= -76.93 H10-H9-H8-H6=-104.27 H11-C3-Si2-C1= 132.95 H11-C4-C1-Si2= -12.81 H11-C3-C4-C1=-132.06 H11-C3-C4-Si2=-124.62 H11-Si2-C1-C5= 33.1 H11-C3-C5-C1= -98.87 H11-C3-C5-Si2=-110.39 H11-C4-C5-C1= 34.72 C5-C4-H11-Si2= -10.15 H11-C3-C4-C5=-158.09 H11-Si2-C1-H6= 21.78 H11-C3-C1-H6= 108.38 H11-C4-H6-C1= -8.1 H6-C4-H11-Si2= 16.58 H11-C3-C4-H6=-152.74 H11-Si2-C5-H6=-110.43 H11-C3-C5-H6= 22.37 H11-C4-C5-H6= 158.43 H11-Si2-C1-H7= 61.48 H11-C3-C1-H7= 152.97 H11-C4-H7-C1= 79.99 H7-C4-H11-Si2= -45.65 H11-C3-C4-H7= 174.79 H11-Si2-C5-H7= 101.6 H11-C3-C5-H7= 152.24 H11-C4-C5-H7= -84.28 H11-C3-H7-H6= -42.65 H11-C4-H7-H6= 152.83 H8-H11-Si2-C1= 12.92 H11-C3-H8-C1=-141.97 H11-C4-H8-C1=-102.21 H8-C4-H11-Si2= 104. H11-C3-C4-H8= -39.21 H11-H8-C5-C1= 75.72 C5-H8-H11-Si2= -39.85 H11-C3-H8-C5=-177.12 H11-C4-H8-C5=-135.82 H11-H8-H6-C1= 51.89 H6-H8-H11-Si2= -44.27 H11-C3-H8-H6= 178.59 H11-C4-H8-H6=-157.63 H11-H8-C5-H6=-171.66 H11-H8-C1-H7= -90.13 H11-H8-C5-H7= -53.51 H11-H8-H6-H7= -12.03 H9-H11-Si2-C1= -25.21 H9-C4-H11-Si2=-149.53 H11-C3-C4-H9= 78.52 H11-H9-C5-C1= 12.86 C5-H9-H11-Si2= 8.92 H11-C3-H9-C5=-146.77 H11-C4-H9-C5= 149.69 H11-H9-H6-C1= -15.82 H6-H9-H11-Si2= 23.53 H11-C3-H9-H6=-137.74 H11-C4-H9-H6= 174.71 H11-H9-C5-H6= 145.79 H11-H9-H7-C1= 48.77 H7-H9-H11-Si2= -16.33 H11-C3-H9-H7=-174.08 H11-C4-H9-H7= 127.14 H11-H9-C5-H7=-107.21 H11-H9-H7-H6= 112.51 H9-H8-H11-Si2=-104.44 H11-C3-H8-H9= 110.5 H11-C4-H9-H8= -91.88 H11-H8-H9-C5= 103.59 H11-H8-H9-H6= 130.93 H11-H8-H9-H7= 97.54 H11-H10-Si2-C1= 107.78 H11-C3-H10-Si2= 124.41 H11-H10-C4-C1=-103.69 H11-H10-C4-Si2= -77.88 H11-C3-H10-C4=-122.47 H11-H10-C5-C1= -74.67 H11-H10-Si2-C5= 102.39 H11-C3-H10-C5=-158.48 H11-H10-C4-C5=-138.44 H11-H10-C4-H6=-150.65 H11-H10-C5-H6= 81.25 H11-H10-H7-C1= -46.38 H11-C3-H10-H7=-161.88 H11-H10-C4-H7=-157.34 H11-H10-H7-C5= -3.88 H11-H10-H7-H6= 15.36 H10-H11-H8-C1= 57.79 H8-H11-H10-Si2= -75.27 H11-H10-C4-H8= -3.72 H10-H11-H8-C5= 25.95 H10-H11-H8-H6= 21.52 H8-H11-H10-H7= -17.06 H11-C3-H10-H9=-105. H11-H10-C4-H9= 109.77 H11-H10-H9-C5=-102.83 H11-H10-H9-H6=-104.66 H11-H10-H9-H7=-128.76 H10-H11-H8-H9= -38.65 F12-Si2-C3-C1= 113.9 F12-Si2-C1-C4=-119.94 F12-C3-C4-C1= 23.02 F12-Si2-C3-C4= 123.86 F12-Si2-C1-C5= -98.5 F12-C3-C5-C1= 42.75 F12-Si2-C3-C5= 104.46 F12-C1-C5-C4= -70.41 F12-Si2-C5-C4=-122.07 F12-C3-C4-C5= -3.01 F12-Si2-C1-H6=-109.82 F12-C3-C1-H6=-143.02 F12-C1-H6-C4= -54.29 F12-Si2-C4-H6= 88.52 F12-C3-C4-H6= 2.35 F12-C1-C5-H6= 166.4 F12-Si2-C5-H6= 133.36 F12-C3-C5-H6= 163.99 F12-Si2-C1-H7= -70.12 F12-C3-C1-H7= -98.42 F12-Si2-C3-H7= 81.43 F12-C1-H7-C4= -94.98 F12-Si2-C4-H7= 45.2 F12-C3-C4-H7= -30.13 F12-C1-C5-H7= 48.46 F12-Si2-C5-H7= -14.6 F12-C3-C5-H7= -66.14 F12-C1-H7-H6=-167.3 F12-C3-H7-H6= 125.49 F12-Si2-C1-H8=-142.59 F12-C3-H8-C1= -8.78 F12-Si2-C3-H8= 152.62 F12-C1-C4-H8=-128.95 F12-Si2-C4-H8=-178.93 F12-C3-C4-H8= 115.88 F12-C1-C5-H8= -97.62 F12-Si2-C5-H8=-151.17 F12-C3-H8-C5= -43.92 F12-C1-H6-H8= -81.71 F12-C3-H8-H6= -48.21 F12-Si2-C3-H9= 110.5 F12-C1-C4-H9= 101.49 F12-Si2-C4-H9= -28.37 F12-C3-C4-H9=-126.4 F12-C1-C5-H9= -65.13 F12-Si2-C5-H9=-107.15 F12-C3-H9-C5= 35.26 F12-C1-H6-H9= -45.33 F12-C3-H9-H6= 44.29 F12-C1-H7-H9= -99.23 F12-C3-H9-H7= 7.95 F12-C1-H8-H9= 69.4 F12-C3-H8-H9=-116.3 F12-H10-C3-C1= -48.14 F12-Si2-C3-H10= 6.4 F12-H10-C4-C1= -6.71 F12-Si2-H10-C4= 145.81 F12-H10-C3-C4=-116.62 H10-F12-C1-C5= 28.04 F12-Si2-H10-C5= 114.72 F12-H10-C3-C5= -80.6 F12-H10-C4-C5= -41.46 H10-F12-C1-H6= 36.41 F12-H10-C4-H6= -53.66 F12-H10-C5-H6=-178.27 F12-H10-H7-C1= 49.17 F12-Si2-H10-H7= 93.9 F12-H10-C3-H7= -77.21 F12-H10-C4-H7= -60.36 F12-H10-H7-C5= 91.68 F12-H10-H7-H6= 110.92 H10-F12-C1-H8= -23.45 F12-H10-C3-H8=-131.26 F12-H10-C4-H8= 93.27 F12-H10-C5-H8= 122.51 H9-H10-F12-C1= -7.94 F12-Si2-H10-H9= 142.37 F12-H10-C3-H9=-134.08 F12-H10-C4-H9=-153.24 F12-H10-H9-C5= -8.25 F12-H10-H9-H6= -10.07 F12-H10-H9-H7= -34.17 F12-H10-H9-H8= 56.18 F12-Si2-C3-H11=-113.15 F12-C1-C4-H11= -40.26 F12-Si2-H11-C4= 114.13 F12-C3-H11-C4=-154. F12-C1-H8-H11= -8.88 F12-Si2-H11-H8= 140.77 F12-C3-H11-H8=-136.51 F12-Si2-H11-H9= 102.63 F12-C3-H11-H9= 178.21 H11-H10-F12-C1= 74.47F12-Si2-H10-H11=-142.89 F12-H10-C3-H11= 120.91 F12-H10-H11-C4= -97.04 F12-H10-H11-H8= -95.85 F12-H10-H11-H9=-122.53 C13-Si2-C3-C1=-124.63 C13-Si2-C1-C4= 118.54 C13-Si2-C3-C4=-114.68 C13-Si2-C1-C5= 139.98 C13-Si2-C3-C5=-134.08 C13-Si2-C5-C4= 82. C13-Si2-C1-H6= 128.66 C13-Si2-C4-H6=-113.15 C13-Si2-C5-H6= -22.57 C13-Si2-C1-H7= 168.36 C13-Si2-C3-H7=-157.11 C13-Si2-C4-H7=-156.48 C13-Si2-C5-H7=-170.53 C13-Si2-C1-H8= 95.89 C13-Si2-C3-H8= -85.92 C13-Si2-C4-H8= -20.61 C13-Si2-C5-H8= 52.91 C13-Si2-C3-H9=-128.04 C13-Si2-C4-H9= 129.96 C13-Si2-C5-H9= 96.93 C13-Si2-C3-H10= 127.87 C13-Si2-H10-C4=-106.78 C13-Si2-H10-C5=-137.87 C13-Si2-H10-H7=-158.69 C13-Si2-H10-H9=-110.23 C13-Si2-C3-H11= 8.32 C13-Si2-H11-C4=-134.85 C13-Si2-H11-H8=-108.22 C13-Si2-H11-H9=-146.35C13-Si2-H10-H11= -35.48 C13-Si2-F12-C1= 127.53 C13-F12-C3-C1= -77.19 C13-Si2-F12-C3=-127.56 C13-F12-C1-C4= 89.73 C13-F12-C3-C4=-100.63 C13-F12-C1-C5= 122.98 C13-F12-C3-C5=-102.38 C13-F12-C1-H6= 131.34 C13-F12-C1-H7= 143.91 C13-F12-C3-H7=-123.78 C13-F12-C1-H8= 71.49 C13-F12-C3-H8= -67.91 C13-F12-C3-H9=-130.68C13-Si2-F12-H10=-130.26 C13-F12-H10-C3= -24.77 C13-F12-H10-C4= -61.91 C13-F12-H10-C5= -82.05 C13-F12-H10-H7=-104.27 C13-F12-H10-H9= -75.92 C13-F12-C3-H11= 51.66C13-F12-H10-H11= 6.49 C14-Si2-C3-C1=-121.4 C14-Si2-C1-C4= 144.61 C14-Si2-C3-C4=-111.45 C14-Si2-C1-C5= 166.06 C14-Si2-C3-C5=-130.85 C14-Si2-C5-C4= 124.12 C14-Si2-C1-H6= 154.73 C14-Si2-C4-H6= -80.1 C14-Si2-C5-H6= 19.56 C14-Si2-C1-H7=-165.57 C14-Si2-C3-H7=-153.88 C14-Si2-C4-H7=-123.42 C14-Si2-C5-H7=-128.41 C14-Si2-C1-H8= 121.96 C14-Si2-C3-H8= -82.69 C14-Si2-C4-H8= 12.45 C14-Si2-C5-H8= 95.03 C14-Si2-C3-H9=-124.81 C14-Si2-C4-H9= 163.01 C14-Si2-C5-H9= 139.05 C14-Si2-C3-H10= 131.1 C14-Si2-H10-C4=-132.17 C14-Si2-H10-C5=-163.25 C14-Si2-H10-H7= 175.93 C14-Si2-H10-H9=-135.61 C14-Si2-C3-H11= 11.55 C14-Si2-H11-C4=-134.57 C14-Si2-H11-H8=-107.93 C14-Si2-H11-H9=-146.06C14-Si2-H10-H11= -60.86 C14-Si2-F12-C1= 102.54 C14-Si2-F12-C3=-152.54C14-Si2-F12-H10=-155.24 C14-C13-Si2-C1= 62.71 C14-C13-Si2-C3= 176.27 C14-C13-Si2-C4= 137.84 C14-C13-Si2-C5= 96.04C14-C13-Si2-H10=-158.05C14-C13-Si2-H11= 179.5 C14-C13-F12-C1= 95.74C14-C13-Si2-F12= -60.58 C14-C13-F12-C3= 159.03 C14-C13-F12-H10= 168.77 H15-F12-Si2-C1=-101.42 H15-F12-C3-C1= -72.28 H15-F12-Si2-C3= 153.67 H15-F12-C1-C4= 130.66 H15-F12-Si2-C4=-172.11 H15-F12-C3-C4= -95.72 H15-F12-C1-C5= 163.9 H15-F12-Si2-C5=-137.74 H15-F12-C3-C5= -97.47 H15-F12-C1-H6= 172.27 H15-F12-C1-H7=-175.17 H15-F12-C3-H7=-118.86 H15-F12-C1-H8= 112.41 H15-F12-C3-H8= -62.99 H15-F12-C3-H9=-125.76H15-F12-Si2-H10= 156.37 H15-F12-H10-C3= -27.82 H15-F12-H10-C4= -64.96 H15-F12-H10-C5= -85.1 H15-F12-H10-H7=-107.32 H15-F12-H10-H9= -78.97H15-F12-Si2-H11= 129.97 H15-F12-C3-H11= 56.58 H15-F12-H10-H11= 3.44 H15-C13-Si2-C1= 86.76 H15-C13-Si2-C3=-159.69 H15-C13-Si2-C4= 161.88 H15-C13-Si2-C5= 120.08H15-C13-Si2-H10=-134.01 H15-C13-Si2-H11=-156.45 H15-C13-F12-C1= 110.19H15-C13-Si2-F12= -36.54 H15-C13-F12-C3= 173.48H15-C13-F12-H10=-176.78 H15-C14-Si2-C1= 107.59 H15-C14-Si2-C3=-132.31 H15-C14-Si2-C4= 167.68 H15-C14-Si2-C5= 118.38 H15-C14-Si2-H10= -83.69H15-C14-Si2-H11=-126.96 C14-H15-F12-C1= -40.12 H15-C14-Si2-F12= -3.01 C14-H15-F12-C3= 14.2 C14-H15-F12-H10= 25.14 H15-C14-C13-Si2= 59.75H15-C14-C13-F12= 30.63 H16-C13-Si2-C1= 62.89 H16-C13-Si2-C3= 176.44 H16-C13-Si2-C4= 138.01 H16-C13-Si2-C5= 96.21 H16-C13-Si2-H10=-157.88H16-C13-Si2-H11= 179.68 H16-C13-F12-C1= 110.92 H16-C13-Si2-F12= -60.41 H16-C13-F12-C3= 174.21H16-C13-F12-H10=-176.05 H16-C14-Si2-C1=-126.43 H16-C14-Si2-C3= -6.33 H16-C14-Si2-C4= -66.35 H16-C14-Si2-C5=-115.64H16-C14-Si2-H10= 42.29H16-C14-Si2-H11= -0.98 H16-C14-Si2-F12= 122.97H16-C14-C13-Si2= 179.78H16-C14-C13-F12= 150.66 H16-H15-F12-C1= -61.92H16-H15-F12-Si2= -24.81 H16-H15-F12-C3= -7.6 H16-H15-F12-H10= 3.34H16-H15-C13-Si2=-160.5 H16-H15-C13-F12= 179.14 H16-C14-H15-F12=-151.27H16-C14-H15-C13=-122.25 H17-C13-Si2-C1= 38.61 H17-C13-Si2-C3= 152.17 H17-C13-Si2-C4= 113.74 H17-C13-Si2-C5= 71.94 H17-C13-Si2-H10= 177.85H17-C13-Si2-H11= 155.4 H17-C13-F12-C1= 67.98 H17-C13-Si2-F12= -84.68 H17-C13-F12-C3= 131.28H17-C13-F12-H10= 141.01 H17-C14-Si2-C1= 0.09 H17-C14-Si2-C3= 120.2 H17-C14-Si2-C4= 60.18 H17-C14-Si2-C5= 10.88H17-C14-Si2-H10= 168.82H17-C14-Si2-H11= 125.54 H17-C14-Si2-F12=-110.51H17-C14-C13-Si2= -60.25H17-C14-C13-F12= -89.37 H17-H15-F12-C1= -3.3 H17-H15-F12-Si2= 33.8 H17-H15-F12-C3= 51.02 H17-H15-F12-H10= 61.96H17-H15-C13-Si2= -94.37H17-H15-C13-F12=-114.74 H17-C14-H15-F12= 93.39H17-C14-H15-C13= 122.4 H17-H16-C13-Si2= -33.41 H17-H16-C13-F12= -67.14H17-C14-H16-C13=-122.43H16-H17-H15-F12=-131.04 H16-H17-H15-C13= -75.28H17-C14-H16-H15= 115.41 H18-Si2-C3-C1=-147.07 H18-Si2-C1-C4= 114.59 H18-Si2-C3-C4=-137.12 H18-Si2-C1-C5= 136.04 H18-Si2-C3-C5=-156.51 H18-Si2-C5-C4= 43.77 H18-Si2-C1-H6= 124.71 H18-Si2-C4-H6=-144.37 H18-Si2-C5-H6= -60.79 H18-Si2-C1-H7= 164.41 H18-Si2-C3-H7=-179.54 H18-Si2-C4-H7= 172.31 H18-Si2-C5-H7= 151.24 H18-Si2-C1-H8= 91.94 H18-Si2-C3-H8=-108.35 H18-Si2-C4-H8= -51.82 H18-Si2-C5-H8= 14.68 H18-Si2-C3-H9=-150.47 H18-Si2-C4-H9= 98.74 H18-Si2-C5-H9= 58.7 H18-Si2-C3-H10= 105.43 H18-Si2-H10-C4=-121.73 H18-Si2-H10-C5=-152.81 H18-Si2-H10-H7=-173.63 H18-Si2-H10-H9=-125.17 H18-Si2-C3-H11= -14.12 H18-Si2-H11-C4=-156.22 H18-Si2-H11-H8=-129.58 H18-Si2-H11-H9=-167.71H18-Si2-H10-H11= -50.42 H18-Si2-F12-C1= 149.79 H18-Si2-F12-C3=-105.3 H18-Si2-F12-H10=-108. H18-C13-Si2-C1=-174.29 H18-C13-Si2-C3= -60.73 H18-C13-Si2-C4= -99.16 H18-C13-Si2-C5=-140.96 H18-C13-Si2-H10= -35.05H18-C13-Si2-H11= -57.5 H18-C13-F12-C1=-154.13 H18-C13-Si2-F12= 62.42 H18-C13-F12-C3= -90.84H18-C13-F12-H10= -81.11 C14-H18-Si2-C1= 41.89 C14-H18-Si2-C3= 160.7 C14-H18-Si2-C4= 132.97 C14-H18-Si2-C5= 105.24C14-H18-Si2-H10=-174.01C14-H18-Si2-H11= 155.18 C14-H18-Si2-F12= -87.98H18-C13-C14-Si2=-121.92 H15-H18-Si2-C1= 67.89 H15-H18-Si2-C3=-173.31 H15-H18-Si2-C4= 158.97 H15-H18-Si2-C5= 131.23 H15-H18-Si2-H10=-148.02H15-H18-Si2-H11=-178.83 H18-H15-F12-C1= -88.93 H15-H18-Si2-F12= -61.99 H18-H15-F12-C3= -34.6 H18-H15-F12-H10= -23.66 H18-C13-H15-F12= -88.86H15-C14-H18-Si2= 86.63H18-C14-H15-F12= -53.98 H18-C13-C14-H15= -62.17 H16-H18-Si2-C1= 35.32 H16-H18-Si2-C3= 154.13 H16-H18-Si2-C4= 126.4 H16-H18-Si2-C5= 98.67H16-H18-Si2-H10= 179.42 H16-H18-Si2-H11= 148.61H16-H18-Si2-F12= -94.55H16-C14-H18-Si2=-165.01 H18-C13-C14-H16= 57.86H15-H16-H18-Si2= 53.25H18-H16-H15-F12= -26.42 H18-C13-H15-H16= 90.28H18-C14-H16-H15= -98.4 H17-C14-H18-Si2= -40.45 H18-C13-C14-H17= 177.83H17-H15-H18-Si2= -68.75H18-C13-H15-H17= 156.4 H18-C14-H17-H15= 123.79H17-H16-H18-Si2= -4.33H18-C13-H16-H17=-160.15 H18-C14-H17-H16=-120.72H18-H16-H17-H15= 66.63 H19-Si2-C3-C1=-104.31 H19-Si2-C1-C4= 96.12 H19-Si2-C3-C4= -94.36 H19-Si2-C1-C5= 117.56 H19-Si2-C3-C5=-113.76 H19-Si2-C5-C4= 69.47 H19-Si2-C1-H6= 106.24 H19-Si2-C4-H6=-106.84 H19-Si2-C5-H6= -35.09 H19-Si2-C1-H7= 145.94 H19-Si2-C3-H7=-136.79 H19-Si2-C4-H7=-150.17 H19-Si2-C5-H7= 176.95 H19-Si2-C1-H8= 73.47 H19-Si2-C3-H8= -65.6 H19-Si2-C4-H8= -14.3 H19-Si2-C5-H8= 40.38 H19-Si2-C3-H9=-107.72 H19-Si2-C4-H9= 136.27 H19-Si2-C5-H9= 84.4 H19-Si2-C3-H10= 148.19 H19-Si2-H10-C4= -77.49 H19-Si2-H10-C5=-108.57 H19-Si2-H10-H7=-129.39 H19-Si2-H10-H9= -80.93 H19-Si2-C3-H11= 28.64 H19-Si2-H11-C4=-113.71 H19-Si2-H11-H8= -87.08 H19-Si2-H11-H9=-125.21H19-Si2-H10-H11= -6.18 H19-Si2-F12-C1= 129.7 H19-Si2-F12-C3=-125.38H19-Si2-F12-H10=-128.08 H19-C13-Si2-C1= -60.51 H19-C13-Si2-C3= 53.05 H19-C13-Si2-C4= 14.62 H19-C13-Si2-C5= -27.18 H19-C13-Si2-H10= 78.73H19-C13-Si2-H11= 56.28 H19-C13-F12-C1= -37.43 H19-C13-Si2-F12= 176.2 H19-C13-F12-C3= 25.86H19-C13-F12-H10= 35.6 C14-H19-Si2-C1= 93.79 C14-H19-Si2-C3=-167.06 C14-H19-Si2-C4= 158.6 C14-H19-Si2-C5= 127.17C14-H19-Si2-H10=-152.04C14-H19-Si2-H11=-156.15 C14-H19-Si2-F12= -38.33H19-C13-C14-Si2= 121.9 H19-Si2-F12-H15= 28.29 H19-C13-H15-F12= 150.1 H15-C14-H19-Si2= 39.74H19-C14-H15-F12= -30.22 H19-C13-C14-H15=-178.35 H16-H19-Si2-C1= 100.49 H16-H19-Si2-C3=-160.36 H16-H19-Si2-C4= 165.29 H16-H19-Si2-C5= 133.87H16-H19-Si2-H10=-145.35 H16-H19-Si2-H11=-149.45H16-H19-Si2-F12= -31.64H16-C14-H19-Si2= 164.65 H19-C13-C14-H16= -58.32H15-H16-H19-Si2= 4.02H19-H16-H15-F12= 9.58 H19-C13-H15-H16= -30.76H19-C14-H16-H15=-146. H17-H19-Si2-C1= 67.86 H17-H19-Si2-C3= 167.01 H17-H19-Si2-C4= 132.66 H17-H19-Si2-C5= 101.23 H17-H19-Si2-H10=-177.98H17-H19-Si2-H11= 177.91H17-H19-Si2-F12= -64.27 H17-C14-H19-Si2= -87.15H19-C13-C14-H17= 61.65H15-H17-H19-Si2= 68.09 H19-H17-H15-F12= -65.37H19-C13-H15-H17= 35.36H19-C14-H17-H15= 146.97 H17-H16-H19-Si2= -53.7 H19-C13-H16-H17= 93.71H19-C14-H17-H16= -97.54 H19-H16-H17-H15= 102.47 H18-H19-Si2-C1= 162.99 H18-H19-Si2-C3= -97.86 H18-H19-Si2-C4=-132.2 H18-H19-Si2-C5=-163.63H18-H19-Si2-H10= -82.84 H18-H19-Si2-H11= -86.95H18-H19-Si2-F12= 30.87H19-C13-H18-Si2=-115.13 C14-H18-H19-Si2= -84.46H19-C13-H18-C14= 118.96H15-H18-H19-Si2= -75.72 H19-H18-H15-F12= 100.16H19-C13-H18-H15= 143.41H19-H18-C14-H15= 159.16 H16-H18-H19-Si2=-111.9 H19-C13-H18-H16= 95.71H19-H18-C14-H16= -92.48 H19-H18-H16-H15= 115.48H19-H18-C14-H17= 32.08H19-H18-H15-H17= -0.42 H19-H18-H16-H17= 57.9 H20-C1-Si2-C3= 137.93 H20-C1-C4-Si2=-110.57 H20-C1-C4-C3=-103.06 H20-Si2-C3-C4= 26.55 H20-C1-C5-Si2=-123.72 H20-C1-C5-C3=-135.1 H20-C5-C3-Si2= -7.75 H20-C1-C5-C4=-161.03 C4-C5-H20-Si2= -14.89 H20-C5-C4-C3= 36.51 H6-H20-Si2-C3= -18.87 H20-C1-H6-C4=-149.48 C4-H6-H20-Si2= 5.37 H20-H6-C4-C3= 13.66 H20-C1-C5-H6= 75.78 H6-C5-H20-Si2=-152.74 H20-C5-H6-C4= 148.77 H20-C1-H7-C3=-144.42 H7-H20-Si2-C3= 18.64 H20-C1-H7-C4=-179.51 C4-H7-H20-Si2= -43.24 H20-H7-C4-C3= 76.87 H20-C1-C5-H7= -42.16 H7-C5-H20-Si2= 100.48 H20-C5-H7-C3=-103.03 H20-C5-H7-C4=-136.46 H20-C1-H7-H6= 108.17 H6-H7-H20-Si2=-107.61 H20-H7-H6-C4= 103.66 H20-C5-H7-H6= 103.44 H20-C1-C3-H8= 152.53 H20-Si2-C3-H8= 55.31 H20-C1-C4-H8= 147.93 H20-Si2-C4-H8= 97.95 H20-C1-C5-H8= 171.75 H8-C5-H20-Si2= -50.1 H20-C5-H8-C3= 81.56 H20-C5-C4-H8= -82.69 H20-C1-H6-H8=-176.89 H8-H6-H20-Si2= -20.07 H20-H6-H8-C3= 49.89 H20-H6-C4-H8=-106.42 H20-C5-H8-H6=-108.08 H20-H7-C3-H8= -88.93 H20-H7-C4-H8= -52.63 H20-H7-H6-H8= 97.57 H20-C1-C3-H9= 108.02 H20-Si2-C3-H9= 13.19 H20-C1-C4-H9= 18.37 H20-Si2-C4-H9=-111.49 H20-C1-C5-H9=-155.76 H9-C5-H20-Si2= 10.31 H20-C5-H9-C3= -5.18 H20-C5-C4-H9= 160.28 H20-C1-H6-H9=-140.51 H9-H6-H20-Si2= 19.67 H20-H6-H9-C3= -15.12 H20-H6-C4-H9= 146.76 H20-C5-H9-H6=-163.37 H20-C1-H7-H9= 176.23 H9-H7-H20-Si2= -48.17 H20-H7-H9-C3= 53.11 H20-H7-C4-H9=-170.62 H20-C5-H9-H7= 89.62 H20-H7-H9-H6= -61.73 H20-C1-H8-H9= -51.59 H20-C5-H8-H9= 154.23 H20-H6-H8-H9= 113.47 H20-H7-H9-H8= -11.03 H20-C1-Si2-H10= 113.58 H20-C1-C3-H10= 20.68 H20-Si2-C3-H10= -90.9 H20-C1-C4-H10= -76.64 H20-Si2-H10-C4= 59.16 H20-C1-C5-H10=-116.34 H10-Si2-H20-C5= -35.24 H20-C5-C3-H10= 98.31 H20-C5-C4-H10= 65.09 H10-Si2-H20-H6= -45.71 H20-H6-C4-H10= 50.77 H20-C1-H7-H10=-130.84 H10-Si2-H20-H7= -8.2 H20-H7-C3-H10= 126.76 H20-H7-C4-H10= 99.89 H20-C5-H7-H10=-106.3 H20-Si2-H10-H9= 55.71 H20-C5-H9-H10= 20.83 H20-H6-H9-H10= 9.59 H20-H7-H9-H10= 80.83 H20-C1-Si2-H11= 155.76 H20-C1-C3-H11=-144.02 H20-Si2-C3-H11= 149.55 H20-C1-C4-H11=-123.38 H20-Si2-H11-C4= -1.19 H11-Si2-H20-C5= 7.01 H20-C5-C3-H11=-118.14 H20-C5-C4-H11= 22.86 H11-Si2-H20-H6= -3.46 H20-H6-C4-H11= -19.68 H11-Si2-H20-H7= 34.05 H20-H7-C3-H11=-120.02 H20-H7-C4-H11= 79.77 H20-C1-H8-H11=-129.87 H20-Si2-H11-H8= 25.45 H20-C5-H8-H11= 80.26 H20-H6-H8-H11= 50.65 H20-Si2-H11-H9= -12.68 H20-C5-H9-H11= -17.58 H20-H6-H9-H11= -31.4 H20-H7-H9-H11= 50.78 H20-Si2-H10-H11= 130.46 H20-C5-H10-H11= -99.69 H20-H7-H10-H11= -66.61 H20-C1-Si2-F12= 24.16 H20-C1-C3-F12= -35.41 H20-Si2-F12-C3= 114.15 H20-F12-C3-C4= -15.32 F12-Si2-H20-C5=-119.39 H20-C5-C3-F12= 23.48 F12-H20-C5-C4= -43.34 F12-Si2-H20-H6=-129.85 H6-H20-F12-C3= 19.94 F12-H20-H6-C4= -21.2 F12-H20-C5-H6= 178.8 F12-Si2-H20-H7= -92.34 H20-H7-C3-F12= 48.11 F12-H20-H7-C4= -76.96 F12-H20-C5-H7= 72.03 F12-H20-H7-H6=-141.33 H20-F12-C3-H8= 17.41 F12-H20-C5-H8= -78.55 F12-H20-H6-H8= -46.63 H20-F12-C3-H9= -45.37 F12-H20-C5-H9= -18.14 F12-H20-H6-H9= -6.89 F12-H20-H7-H9= -81.89 H20-C1-F12-H10= 140.09 H20-Si2-F12-H10= 111.45 H20-F12-H10-C3= 56.72 H20-F12-H10-C4= 19.58 H20-C5-H10-F12= 0.79 H10-F12-H20-H6= 1.24 H20-H7-H10-F12= 28.94 H20-F12-H10-H9= 5.57 H20-F12-C3-H11= 136.98H20-F12-H10-H11= 87.98 H20-C1-Si2-C13= -97.36 C13-Si2-H20-C5= 132.64 C13-Si2-H20-H6= 122.18 C13-Si2-H20-H7= 159.69 H20-C1-F12-C13=-124.98H20-Si2-C13-F12= 97.3 C13-F12-H20-C5= 89.15 C13-F12-H20-H6= 89.66 C13-F12-H20-H7= 114.86 H20-C1-Si2-C14= -71.29 C14-Si2-H20-C5= 149.53 C14-Si2-H20-H6= 139.06 C14-Si2-H20-H7= 176.57H20-Si2-C13-C14= 36.73H20-F12-C13-C14= 78.18 H20-C1-F12-H15= -84.05H20-Si2-F12-H15= -92.18 H15-F12-H20-C5= 133.47 H15-F12-H20-H6= 133.98 H15-F12-H20-H7= 159.18H20-Si2-C13-H15= 60.77 H20-F12-C13-H15= 92.63H20-Si2-C14-H15= 85.75H20-F12-H15-C14= -61.41 H20-Si2-C13-H16= 36.9 H20-F12-C13-H16= 93.36H20-Si2-C14-H16=-148.27 H20-F12-H15-H16= -83.21H20-Si2-C13-H17= 12.63H20-F12-C13-H17= 50.43 H20-Si2-C14-H17= -21.75H20-F12-H15-H17= -24.59 H20-C1-Si2-H18=-101.31 H18-Si2-H20-C5= 146.08 H18-Si2-H20-H6= 135.61 H18-Si2-H20-H7= 173.12 H20-Si2-C13-H18= 159.72H20-F12-C13-H18=-171.69H20-Si2-H18-C14= 4.69 H20-Si2-H18-H15= 30.69H20-F12-H15-H18=-110.22H20-Si2-H18-H16= -1.88 H20-C1-Si2-H19=-119.78 H19-Si2-H20-C5= 105. H19-Si2-H20-H6= 94.54 H19-Si2-H20-H7= 132.05H20-Si2-C13-H19= -86.49H20-F12-C13-H19= -54.99 H20-Si2-H19-C14= 72.06H20-Si2-H19-H16= 78.76H20-Si2-H19-H17= 46.13 H20-Si2-H19-H18= 141.26 H21-C1-Si2-C3=-101.95 H21-C1-C4-Si2= 107.76 H21-C1-C4-C3= 115.27 H21-Si2-C3-C4= -14.53 H21-C1-C5-Si2= 117. H21-C1-C5-C3= 105.62 C5-H21-Si2-C3= 41.08 H21-C1-C5-C4= 79.69 C4-C5-H21-Si2= -63.45 H21-C5-C4-C3= 76.66 H6-H21-Si2-C3= 38.94 H21-C1-H6-C4= 103.15 C4-H6-H21-Si2= -36.47 H21-H6-C4-C3= 51.68 H21-C1-C5-H6= -43.51 H6-C5-H21-Si2=-175.23 H21-C5-H6-C4= 102.85 H21-C1-H7-C3= 99.6 H21-Si2-C3-H7= -56.96 H21-C1-H7-C4= 64.51 H21-Si2-C4-H7= -77.82 H21-C4-H7-C3= -91.27 H21-C1-C5-H7=-161.44 H7-C5-H21-Si2= 69.8 H21-C5-H7-C3= -97.59 H21-C5-H7-C4=-131.02 H21-C1-H7-H6= -7.81 H7-H6-H21-Si2= 27.91 H21-H6-H7-C3= -59.63 H21-H6-H7-C4= -75.5 H21-C5-H7-H6= 108.88 H8-H21-C1-Si2= 74.8 C3-H8-H21-C1= -36.84 H21-Si2-C3-H8= 14.23 H21-C1-C4-H8= 6.26 H21-Si2-C4-H8= 58.06 H21-H8-C4-C3= -87.82 H21-C1-C5-H8= 52.47 H8-C5-H21-Si2= -82.67 H21-C5-H8-C3= 99.33 H21-C5-C4-H8= -42.55 H21-C1-H6-H8= 75.74 H8-H6-H21-Si2= -62.66 H21-H6-H8-C3= 78.67 H21-H6-C4-H8= -68.41 H21-C5-H8-H6= -90.31 H8-H21-C1-H7= -50.77 H21-H8-C3-H7= 62.06 H21-H8-C4-H7= 38.07 H21-C1-C3-H9= -87.75 H21-Si2-C3-H9= -27.89 H21-C1-C4-H9=-123.3 H21-Si2-C4-H9=-151.38 H21-C4-H9-C3=-155.68 H21-C1-C5-H9= 84.96 H9-C5-H21-Si2= -75.25 H21-C5-H9-C3= 61.5 H21-C5-C4-H9=-159.57 H21-C1-H6-H9= 112.12 H9-H6-H21-Si2= -38.54 H21-H6-H9-C3= 25.53 H21-H6-C4-H9=-175.22 H21-C5-H9-H6= -96.69 H21-C1-H7-H9= 60.25 H21-C4-H9-H7= -56.06 H21-C5-H9-H7= 156.31 H21-H6-H7-H9=-102.8 H9-H8-H21-C1= 24.45 H9-H8-H21-Si2= 71.03 H21-H8-H9-C3= -71.25 H21-H8-C4-H9= 151.16 H21-C5-H8-H9= 172. H21-H6-H8-H9= 142.26 H21-H8-H9-H7= 0.83 H21-C1-Si2-H10=-126.3 H21-C1-C3-H10=-175.09 H21-Si2-C3-H10=-131.98 H21-C1-C4-H10= 141.69 H21-Si2-H10-C4= 14.47 H21-C4-C3-H10= 128.31 H21-C1-C5-H10= 124.37 H10-Si2-H21-C5= 20.61 H21-C5-C3-H10= 144.62 H21-C5-C4-H10= 105.24 H10-Si2-H21-H6= 18.47 H21-H6-C4-H10= 88.79 H21-C1-H7-H10= 113.18 H21-Si2-H10-H7= -37.44 H21-C4-H10-H7= 67.78 H21-C5-H7-H10=-100.86 H21-H6-H7-H10= -69.54 H10-Si2-H21-H8= -31.88 H21-H8-C3-H10= 118.08 H21-H8-C4-H10=-101.9 H21-Si2-H10-H9= 11.02 H21-C4-H10-H9= 160.67 H21-C5-H9-H10= 87.51 H21-H6-H9-H10= 50.24 H21-H8-H9-H10= -70.05 H21-C1-Si2-H11= -84.12 H21-C1-C3-H11= 20.21 H21-Si2-C3-H11= 108.47 H21-C1-C4-H11= 94.95 H21-Si2-H11-C4= -39.37 H21-C4-C3-H11=-112.5 H11-Si2-H21-C5= 63.8 H21-C5-C3-H11= -71.83 H21-C5-C4-H11= 63.01 H11-Si2-H21-H6= 61.66 H21-H6-C4-H11= 18.34 H11-H8-H21-C1= -58.14 H21-Si2-H11-H8= -12.74 H21-H8-C3-H11=-127.57 H21-H8-C4-H11=-104.62 H21-C5-H8-H11= 98.03 H21-H6-H8-H11= 79.43 H21-Si2-H11-H9= -50.87 H21-C4-H11-H9=-178.47 H21-C5-H9-H11= 49.1 H21-H6-H9-H11= 9.25 H21-H8-H11-H9= 115.4 H21-Si2-H10-H11= 85.77 H21-C4-H10-H11= -89.56 H21-C5-H10-H11= -50.35 H21-H8-H11-H10= 76.75 H21-C1-Si2-F12= 144.28 H21-C1-C3-F12= 128.82 H21-Si2-F12-C3= 123.09 H21-C4-C3-F12= 42.59 F12-Si2-H21-C5= -85.53 H21-C5-C3-F12= 69.79 F12-Si2-H21-H6= -87.67 F12-C1-H21-H8= 100.26 F12-Si2-H21-H8=-138.02 H21-H8-C3-F12= 5.63 H21-C1-F12-H10=-111.5 H21-Si2-F12-H10= 120.39 H21-C4-H10-F12= 7.42 H21-C5-H10-F12= 50.13 H21-C1-Si2-C13= 22.76 C13-Si2-H21-C5= 159.53 C13-Si2-H21-H6= 157.39 C13-Si2-H21-H8= 107.04 H21-C1-F12-C13= -16.57H21-Si2-C13-F12= 132.57 H21-C1-Si2-C14= 48.83 C14-Si2-H21-C5=-172.89 C14-Si2-H21-H6=-175.03 C14-Si2-H21-H8= 134.62 H21-Si2-C13-C14= 72. H21-C1-F12-H15= 24.36H21-Si2-F12-H15= -83.24 H21-Si2-C13-H15= 96.04H21-Si2-C14-H15= 125.91H21-Si2-C13-H16= 72.17 H21-Si2-C14-H16=-108.11H21-Si2-C13-H17= 47.9 H21-Si2-C14-H17= 18.42 H21-C1-Si2-H18= 18.81 H18-Si2-H21-C5= 152.34 H18-Si2-H21-H6= 150.2 H18-Si2-H21-H8= 99.85H21-Si2-C13-H18=-165. H21-Si2-H18-C14= 50.65 H21-Si2-H18-H15= 76.65H21-Si2-H18-H16= 44.08 H21-C1-Si2-H19= 0.34 H19-Si2-H21-C5= 139.63 H19-Si2-H21-H6= 137.49 H19-Si2-H21-H8= 87.15 H21-Si2-C13-H19= -51.22H21-Si2-H19-C14= 93.93H21-Si2-H19-H16= 100.63 H21-Si2-H19-H17= 68. H21-Si2-H19-H18= 163.13 H21-C1-H20-Si2=-121.63 H20-H21-Si2-C3= 112.91 H20-H21-Si2-C4= 104.29 H20-H21-C4-C3= -77.04 H21-C1-H20-C5= 121.04 H20-H21-C5-Si2= -77.23 H20-H21-C5-C3=-106.17 H20-H21-C5-C4=-140.68 H21-C1-H20-H6= 93.73 H20-H21-H6-C4=-105.43 H20-H21-C5-H6= 107.54 H21-C1-H20-H7= 139.68 H7-H20-H21-Si2= -73.69 H21-H20-H7-C3= 55.1 H21-H20-H7-C4= 23.17 H20-H21-C5-H7= -7.43 H21-H20-H7-H6= -41.2 H20-C1-H21-H8=-160.75 H20-H21-H8-C3= -49.22 H20-H21-H8-C4= -6.77 H20-H21-C5-H8=-159.9 H20-H21-H6-H8=-131.62 H8-H21-H20-H7= -14.31 H20-H21-C4-H9= 80.44 H20-H21-C5-H9=-152.48 H20-H21-H6-H9=-107.49 H21-H20-H7-H9= 18.24 H20-H21-H8-H9= 12.06 H20-H21-Si2-H10= 92.44 H20-H21-C4-H10= -53.95 H20-H21-C5-H10= -93.37 H21-H20-H7-H10= 73.17H20-H21-Si2-H11= 135.63 H20-H21-C4-H11=-102.75 H20-H21-H8-H11= -70.52 H21-C1-H20-F12=-134.25H20-H21-Si2-F12= -13.7 H21-H20-F12-C3= -45.03 F12-H20-H21-C4= 62.73 F12-H20-H21-C5= 81.9 F12-H20-H21-H6= 107.73 F12-H20-H21-H8= 65.26H21-H20-F12-H10= -63.73 H20-H21-Si2-C13=-128.64H21-H20-F12-C13= 24.69H20-H21-Si2-C14=-101.06 H21-H20-F12-H15= 69. H20-H21-Si2-H18=-135.83H20-H21-Si2-H19=-148.54 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 Si 1.889775 0.000000 3 C 2.822352 1.891167 0.000000 4 C 2.523158 2.721029 1.555568 0.000000 5 C 1.553986 2.708264 2.529320 1.549258 0.000000 6 H 2.213328 3.700975 3.494294 2.198373 1.097569 7 H 2.179508 3.075031 2.846488 2.172395 1.099377 8 H 2.839791 3.131952 2.182955 1.099644 2.170383 9 H 3.488862 3.697975 2.211871 1.096799 2.198322 10 H 3.438815 2.468848 1.096209 2.194685 2.970645 11 H 3.692153 2.550715 1.093055 2.216004 3.471190 12 F 2.887857 1.632424 2.885776 3.891889 3.633240 13 C 3.210513 1.878441 3.213367 4.112330 4.307216 14 C 3.750083 2.889239 4.578095 5.326085 5.151615 15 H 4.072924 3.106878 4.887801 5.762773 5.471751 16 H 4.745984 3.854486 5.396945 6.175619 6.121768 17 H 3.378416 3.113951 4.854543 5.301676 4.883418 18 H 4.104008 2.447797 3.412400 4.601152 5.026549 19 H 3.407770 2.445791 3.350298 3.995214 4.368397 20 H 1.092650 2.540623 3.717715 3.475910 2.218386 21 H 1.097343 2.484016 3.398498 2.933750 2.189587 6 7 8 9 10 6 H 0.000000 7 H 1.760366 0.000000 8 H 2.474023 3.067630 0.000000 9 H 2.584913 2.478475 1.758190 0.000000 10 H 3.970805 2.874225 3.068515 2.451300 0.000000 11 H 4.328149 3.896238 2.434310 2.706210 1.756717 12 F 4.672806 3.509753 4.565921 4.667451 2.838171 13 C 5.135655 4.877120 4.089327 5.135022 3.944608 14 C 5.880472 5.669587 5.306934 6.392871 5.229919 15 H 6.278463 5.795798 5.929482 6.787628 5.340452 16 H 6.809960 6.701569 6.033042 7.238664 6.089308 17 H 5.455683 5.465191 5.222594 6.393038 5.574031 18 H 5.937234 5.492291 4.641691 5.519389 3.980388 19 H 5.049819 5.132329 3.682676 5.012952 4.275833 20 H 2.694616 2.449434 3.887989 4.335755 4.139144 21 H 2.461725 3.069958 2.827746 3.939517 4.219799 11 12 13 14 15 11 H 0.000000 12 F 3.599888 0.000000 13 C 3.278521 2.816541 0.000000 14 C 4.787497 3.349414 1.540862 0.000000 15 H 5.203727 2.998810 2.184600 1.084080 0.000000 16 H 5.434513 4.338712 2.191457 1.088001 1.749086 17 H 5.201365 3.715343 2.189864 1.085257 1.745775 18 H 3.238376 3.032318 1.095410 2.174622 2.540285 19 H 3.219299 3.735750 1.096109 2.178083 3.084991 20 H 4.654659 2.987816 3.791983 3.956882 4.067307 21 H 4.055875 3.730044 3.214374 3.632253 4.196741 16 17 18 19 20 16 H 0.000000 17 H 1.747339 0.000000 18 H 2.521126 3.086307 0.000000 19 H 2.525901 2.548545 1.745492 0.000000 20 H 4.993049 3.449643 4.694423 4.165460 0.000000 21 H 4.490806 3.072027 4.231346 3.112282 1.758892 21 21 H 0.000000 Interatomic angles: C1-Si2-C3= 96.5707 Si2-C1-C4= 74.593 C1-C4-C3= 84.0006 Si2-C3-C4=103.8425 Si2-C1-C5=103.274 C1-C5-C3= 83.8171 Si2-C3-C5= 73.9855 C1-C5-C4=108.7941 Si2-C5-C4= 73.8731 C3-C4-C5=109.1036 Si2-C1-H6=128.6715 C3-C1-H6= 86.9975 C1-H6-C4= 69.7681 Si2-C4-H6= 97.0114 C3-C4-H6=136.455 C1-C5-H6=112.0259 Si2-C5-H6=150.1802 C3-C5-H6=146.0922 C4-C5-H6=111.1668 Si2-C1-H7= 97.9148 C3-C1-H7= 67.9761 Si2-C3-H7= 78.083 C1-H7-C4= 70.8703 Si2-C4-H7= 76.96 C3-C4-H7= 98.1951 C1-C5-H7=109.2545 Si2-C5-H7= 98.8145 C3-C5-H7= 95.121 C4-C5-H7=109.0257 C1-H7-H6= 67.3883 C3-H7-H6= 95.7767 C4-H7-H6= 67.0255 H6-C5-H7=106.5047 Si2-C1-H8= 80.2019 C1-C3-H8= 67.746 Si2-C3-H8=100.2366 C1-C4-H8= 95.0542 Si2-C4-H8=101.5276 C3-C4-H8=109.3984 C1-C5-H8= 98.0016 Si2-C5-H8= 79.0348 C3-H8-C5= 71.0421 C5-C4-H8=108.8551 C1-H6-H8= 74.3452 C3-H8-H6= 97.0409 H6-C4-H8= 90.933 H6-C5-H8= 92.473 H7-C1-H8= 74.0372 H7-C3-H8= 73.8467 H7-C4-H8=136.7829 H7-C5-H8=137.0183 H7-H6-H8= 91.2543 C1-C3-H9= 86.8508 Si2-C3-H9=128.4838 C1-C4-H9=146.2658 Si2-C4-H9=148.1122 C3-C4-H9=111.8434 C1-C5-H9=136.1197 Si2-C5-H9= 97.2743 C3-H9-C5= 69.9909 C5-C4-H9=111.2088 C1-H6-H9= 92.9634 C3-H9-H6= 93.1881 H6-C4-H9= 97.698 H6-C5-H9= 97.6752 C1-H7-H9= 96.7993 C3-H9-H7= 74.4855 H7-C4-H9= 92.6529 H7-C5-H9= 91.2043 H6-H7-H9= 72.9402 C1-H8-H9= 95.8426 C3-H8-H9= 67.2846 H8-C4-H9=106.3502 C5-H8-H9= 67.1047 H6-H8-H9= 73.0914 H7-H9-H8= 91.159 C1-Si2-H10=103.378 C1-C3-H10=115.4405 Si2-C3-H10=108.5205 C1-C4-H10= 93.3257 Si2-H10-C4= 71.1131 C4-C3-H10=110.5145 C1-C5-H10= 93.6381 C5-Si2-H10= 69.8564 C5-C3-H10=102.7686 C5-C4-H10=103.6768 H6-C4-H10=129.3461 H6-C5-H10=151.632 C1-H7-H10= 84.5682 Si2-H10-H7= 69.7997 H7-C3-H10= 80.3791 H7-C4-H10= 82.3172 C5-H7-H10= 84.1415 H6-H7-H10=115.8186 H8-C3-H10=136.1051 H8-C4-H10=134.6135 H8-C5-H10= 71.3692 Si2-H10-H9= 97.4574 H9-C3-H10= 88.9935 H9-C4-H10= 89.8722 C5-H9-H10= 79.2148 H6-H9-H10=104.0504 H7-H9-H10= 71.326 H8-H9-H10= 92.0988 C1-Si2-H11=111.6363 C1-C3-H11=136.4463 Si2-C3-H11=114.8111 C1-C4-H11=102.1571 Si2-H11-C4= 69.2086 C4-C3-H11=112.4041 C5-Si2-H11= 82.5488 C5-C3-H11=143.7116 C5-C4-H11=133.6362 H6-C4-H11=157.3133 H7-C3-H11=160.9914 H7-C4-H11=125.2056 C1-H8-H11= 88.5151 Si2-H11-H8= 77.8068 H8-C3-H11= 89.5894 H8-C4-H11= 87.7184 C5-H8-H11= 97.6832 H6-H8-H11=123.7175 Si2-H11-H9= 89.3579 H9-C3-H11=104.8153 H9-C4-H11=104.4127 C5-H9-H11= 89.4846 H6-H9-H11=109.7494 H7-H9-H11= 97.342 H9-H8-H11= 78.5891 Si2-H10-H11= 72.0371 H10-C3-H11=106.7242 C4-H10-H11= 67.1682 C5-H10-H11= 90.7596 H7-H10-H11=112.3095 H8-H11-H10= 92.7065 H9-H10-H11= 78.1311 C1-Si2-F12=109.9353 C1-C3-F12= 60.7728 C3-Si2-F12=109.7496 C4-C1-F12= 91.7331 C4-Si2-F12=124.8622 C4-C3-F12=119.341 C5-C1-F12=105.8134 C5-Si2-F12=111.2237 C5-C3-F12= 84.0047 H6-C1-F12=132.2581 H7-C1-F12= 86.4858 H7-C3-F12= 75.5057 H8-C1-F12=105.7187 H8-C3-F12=127.9878 H9-C3-F12=132.1387 C1-F12-H10= 73.8141 H10-Si2-F12= 84.9837 C3-H10-F12= 81.412 C4-H10-F12=100.5219 C5-H10-F12= 77.3962 H7-H10-F12= 75.8152 H9-H10-F12=123.7033 H11-Si2-F12=117.0583 H11-C3-F12=123.0087 H11-H10-F12=100.5042 C1-Si2-C13=116.859 C3-Si2-C13=116.9559 C4-Si2-C13=125.7927 C5-Si2-C13=139.0857 H10-Si2-C13=129.7924 H11-Si2-C13= 94.2731 C1-F12-C13= 68.4881 F12-Si2-C13=106.4779 C3-F12-C13= 68.5867 H10-F12-C13= 88.4653 C1-Si2-C14=101.3237 C3-Si2-C14=145.766 C4-Si2-C14=143.3539 C5-Si2-C14=133.9267 H10-Si2-C14=154.8067 H11-Si2-C14=123.1796 F12-Si2-C14= 91.2517 Si2-C13-C14=114.9829 F12-C13-C14= 96.0274 C1-F12-H15= 87.5385 Si2-F12-H15= 78.1831 C3-F12-H15=112.3089 H10-F12-H15=132.3736 Si2-C13-H15= 99.4793 F12-C13-H15= 72.4413 Si2-C14-H15= 91.1869 F12-H15-C14= 99.2978 C13-C14-H15=111.4737 Si2-C13-H16=142.4352 F12-C13-H16=119.5546 Si2-C14-H16=147.8961 C13-C14-H16=111.7874 F12-H15-H16=130.2085 C13-H15-H16= 66.647 H15-C14-H16=107.2703 Si2-C13-H17= 99.6044 F12-C13-H17= 95.0011 Si2-C14-H17= 91.5644 C13-C14-H17=111.8267 F12-H15-H17= 99.6945 C13-H15-H17= 66.6377 H15-C14-H17=107.1723 C13-H17-H16= 66.5437 H16-C14-H17=107.0311 H15-H17-H16= 60.0958 C1-Si2-H18=141.8954 C3-Si2-H18=102.9592 C4-Si2-H18=125.708 C5-Si2-H18=154.2283 H10-Si2-H18=108.1079 H11-Si2-H18= 80.7335 F12-Si2-H18= 93.8632 Si2-C13-H18=107.8762 F12-C13-H18= 90.5769 Si2-H18-C14= 77.1207 C14-C13-H18=110.0041 Si2-H18-H15= 77.0259 F12-H15-H18= 65.7773 H15-C13-H18= 95.7637 H15-C14-H18= 96.6846 Si2-H18-H16=101.7303 H16-C13-H18= 94.2245 H16-C14-H18= 95.376 H15-H16-H18= 70.3733 H17-C13-H18=137.3711 H17-C14-H18=140.0522 H17-H15-H18= 90.1584 H17-H16-H18= 90.7545 C1-Si2-H19=102.8748 C3-Si2-H19=100.3757 C4-Si2-H19=101.1586 C5-Si2-H19=115.8024 H10-Si2-H19=120.9212 H11-Si2-H19= 80.1979 F12-Si2-H19=131.6728 Si2-C13-H19=107.6986 F12-C13-H19=141.3404 Si2-H19-C14= 77.1018 C14-C13-H19=110.2352 H15-C13-H19=137.7187 H15-C14-H19=139.6296 Si2-H19-H16=101.6499 H16-C13-H19= 94.4917 H16-C14-H19= 95.4772 H15-H16-H19= 90.5038 Si2-H19-H17= 77.1134 H17-C13-H19= 95.9557 H17-C14-H19= 96.9647 H15-H17-H19= 89.8349 H17-H16-H19= 70.5571 Si2-H19-H18= 69.1645 H18-C13-H19=105.5897 C14-H18-H19= 66.4626 H15-H18-H19= 90.1123 H16-H18-H19= 69.9137 H17-H19-H18= 89.8936 Si2-C1-H20=114.1508 C3-C1-H20=139.0997 C3-Si2-H20=113.2295 C4-C1-H20=145.0917 C4-Si2-H20= 82.6165 C5-C1-H20=112.7361 Si2-H20-C5= 68.9906 C3-C5-H20=102.8863 C4-C5-H20=133.8338 H6-C1-H20=103.9771 Si2-H20-H6= 89.9226 C4-H6-H20= 89.9427 H6-C5-H20=103.4789 H7-C1-H20= 90.6687 Si2-H20-H7= 76.0585 C3-H7-H20= 88.8461 C4-H7-H20= 97.3579 H7-C5-H20= 88.4711 H6-H7-H20= 77.6964 H8-C1-H20=160.7316 H8-C5-H20=124.7202 H8-H6-H20= 97.4757 H9-C5-H20=158.0262 H9-H6-H20=110.4009 H9-H7-H20=123.2443 H10-Si2-H20=111.4256 H10-C5-H20=104.8888 H10-H7-H20=101.7677 H11-Si2-H20=132.1934 F12-C1-H20= 84.4845 F12-Si2-H20= 88.67 C3-F12-H20= 78.5157 C5-H20-F12= 87.1988 H6-H20-F12=110.5307 H7-H20-F12= 79.7346 H10-F12-H20= 90.5076 C13-Si2-H20=117.4223 C13-F12-H20= 81.5238 C14-Si2-H20= 93.3366 H15-F12-H20= 85.5932 H18-Si2-H20=140.4549 H19-Si2-H20=113.2934 Si2-C1-H21=109.6535 C3-C1-H21=112.5956 C3-Si2-H21=101.0635 C4-C1-H21=100.787 C4-Si2-H21= 68.4407 C3-C4-H21= 93.2856 C5-C1-H21=110.1573 Si2-H21-C5= 70.5067 C3-C5-H21= 91.8524 C4-C5-H21=102.0158 H6-C1-H21= 89.4941 Si2-H21-H6= 96.8883 C4-H6-H21= 77.8067 H6-C5-H21= 90.7289 H7-C1-H21=136.509 H7-C4-H21= 72.1764 H7-C5-H21=135.2945 H7-H6-H21= 91.7565 C1-H21-H8= 79.4536 Si2-H21-H8= 71.9306 C3-H8-H21= 84.3677 C4-H8-H21= 84.4777 H8-C5-H21= 80.8665 H8-H6-H21= 69.9065 H9-C4-H21=152.5311 H9-C5-H21=127.7438 H9-H6-H21=102.6078 H9-H8-H21=116.4722 H10-Si2-H21=116.8576 H10-C4-H21=109.9 H10-C5-H21=108.7783 H11-Si2-H21=107.3251 H11-C4-H21=103.0347 H11-H8-H21=100.5814 F12-C1-H21=133.5823 F12-Si2-H21=128.7671 C13-Si2-H21= 93.8914 C14-Si2-H21= 84.7044 H18-Si2-H21=118.1769 H19-Si2-H21= 78.2908 H20-C1-H21=106.8637 Si2-H21-H20= 71.2469 C4-H21-H20= 92.1177 C5-H21-H20= 67.3458 H6-H21-H20= 77.3745 H7-H20-H21= 92.2029 H8-H21-H20=113.878 F12-H20-H21=100.3731 Dihedral angles: C4-C3-Si2-C1= 9.83 C5-C1-Si2-C3= 15.13 C4-C5-C1-Si2= -36.89 C3-C4-C5-C1= 47.75 C5-C4-C3-Si2= -33.06 H6-C1-Si2-C3= 3.62 C4-H6-C1-Si2= -11.47 C3-C4-H6-C1= 24.46 H6-C4-C3-Si2= -27.38 H6-C5-C1-Si2=-160.19 H6-C5-C3-C1= 121. H6-C5-C3-Si2= 132.38 H6-C5-C4-C1= 123.82 H6-C5-C4-Si2= 148.93 H6-C5-C4-C3= 171.57 H7-C1-Si2-C3= 43.56 C4-H7-C1-Si2= -64.59 C3-C4-H7-C1= 76.62 H7-C4-C3-Si2= -60.31 H7-C5-C1-Si2= 82.04 H7-C5-C3-C1=-108.86 H7-C5-C3-Si2= -97.48 H7-C5-C4-C1=-119.07 H7-C5-C4-Si2= -93.96 H7-C5-C4-C3= -71.31 H6-H7-C1-Si2=-136.94 H6-H7-C1-C3=-107.28 H6-H7-C3-Si2= 92.41 H6-H7-C4-C1= 72.84 H6-H7-C4-Si2= 112.47 H6-H7-C4-C3= 149.47 H7-C5-H6-C1= 119.4 H7-C5-H6-C4=-118.64 H8-C3-Si2-C1= 38.62 H8-C4-C1-Si2=-101.63 H8-C4-C3-C1= 93.26 H8-C4-C3-Si2= 85.92 H8-C5-C1-Si2= -64.23 C3-H8-C5-C1= 76.54 C5-H8-C3-Si2= -61.61 H8-C4-C5-C1= -71.57 H8-C4-C5-Si2= -96.68 H8-C4-C5-C3=-119.32 H8-H6-C1-Si2= -38.82 C3-H8-H6-C1= 50.54 H6-H8-C3-Si2= -65.7 H8-C4-H6-C1= -95.5 H8-C5-H6-C1= -99.66 H6-C5-H8-C3=-170.81 H8-C4-C5-H6= 52.25 H8-C3-C1-H7= 89. H8-C4-H7-C1= -53.42 H8-C4-H7-C3=-130.04 H8-C5-H7-C1= 126.23 H7-C5-H8-C3= -53.2 H8-C4-C5-H7= 169.37 H8-H6-H7-C1= 72.12 H7-H6-H8-C3= -13.41 H8-C4-H7-H6= 19.43 H8-C5-H7-H6=-112.58 H9-C3-Si2-C1= -3.72 H9-C4-C1-Si2= 128.48 H9-C4-C3-C1=-149.18 H9-C4-C3-Si2=-156.52 H9-C5-C1-Si2= -31.25 C3-H9-C5-C1= 24.45 C5-H9-C3-Si2= -6.63 H9-C4-C5-C1= 171.59 H9-C4-C5-Si2= 146.48 H9-C4-C5-C3= 123.83 H9-H6-C1-Si2= -2.34 C3-H9-H6-C1= -0.09 H6-H9-C3-Si2= 2.55 H9-C4-H6-C1= 157.86 H9-C5-H6-C1=-147.04 H6-C5-H9-C3= 157.77 H9-C4-C5-H6= -64.59 H9-H7-C1-Si2= -68.64 C3-H9-H7-C1= 50.56 H7-H9-C3-Si2= -33.9 H9-C4-H7-C1=-170.86 H9-C4-H7-C3= 112.52 H9-C5-H7-C1= 140.44 H7-C5-H9-C3= -95.4 H9-C4-C5-H7= 52.52 H9-H7-H6-C1=-105.19 H6-H7-H9-C3= 114.35 H9-C4-H7-H6= -98.01 H9-C5-H7-H6= -98.37 H9-H8-C1-Si2= 88.89 H9-H8-C3-C1=-107.37 H9-H8-C3-Si2=-134.02 H9-C4-H8-C1= 153.64 H9-C4-H8-C3=-120.96 H9-H8-C5-C1= 149.2 H9-H8-C5-Si2= 110.66 H9-H8-C5-C3= 72.65 H9-C4-H8-C5= 119.91 H9-H8-H6-C1= 114.17 H9-C4-H8-H6= 98.3 H9-H8-C5-H6= -98.15 H8-H9-H7-C1= -13.65 H7-H9-H8-C3= 72.36 H9-H8-C5-H7= 19.46 H9-H8-H6-H7= 50.21 H10-C3-Si2-C1=-107.76 C4-H10-Si2-C1= 36.39 H10-C3-C4-C1= 108.86 H10-C3-C4-Si2= 116.2 H10-Si2-C1-C5= -9.21 H10-C3-C5-C1= 117.27 H10-C3-C5-Si2= 105.89 H10-C4-C5-C1= 76.31 C5-C4-H10-Si2= -60.23 H10-C3-C4-C5= 83.14 H10-Si2-C1-H6= -20.72 H10-C3-C1-H6= -87.47 H10-C4-H6-C1= 61.67 H6-C4-H10-Si2= -72.19 H10-C3-C4-H6= 88.82 H10-C5-H6-C1=-153.29 H10-Si2-C5-H6=-150.37 H10-C3-C5-H6=-121.73 H10-C4-C5-H6=-159.87 H10-Si2-C1-H7= 19.22 H10-C3-C1-H7= -42.88 H10-C4-H7-C1= 99.63 H7-C4-H10-Si2= -79.36 H10-C3-C4-H7= 55.89 H10-H7-C5-C1= -88.36 H10-Si2-C5-H7= 61.56 H10-C3-C5-H7= 8.41 H10-C4-C5-H7= -42.76 H10-H7-H6-C1= -71.61 H6-H7-H10-Si2= 74.54 H10-C3-H7-H6=-156.18 H10-C4-H7-H6= 172.47 H10-H7-C5-H6= 150.45 H10-Si2-C1-H8= -52.97 H10-C3-H8-C1= 104.13 H10-C4-H8-C1= -99.73 H8-C4-H10-Si2= 74.79 H10-C3-C4-H8=-157.88 H10-C5-H8-C1= -91.16 H10-Si2-C5-H8= -74.83 H10-C3-H8-C5= 69.18 H10-C4-H8-C5=-133.46 H10-C3-H8-H6= 65.08 H10-C4-H8-H6=-155.07 H10-C5-H8-H6= 156.19 H10-H7-C1-H8= 61.34 H10-H7-C5-H8= 37.88 H10-H7-H6-H8= 0.51 H9-H10-Si2-C1= 32.81 H9-C4-H10-Si2=-172.06 H10-C3-C4-H9= -40.32 H10-H9-C5-C1= 50.33 C5-H9-H10-Si2= -32.75 H10-C3-H9-C5= 106.44 H10-C4-H9-C5= 104.64 H10-H9-H6-C1= 24.47 H6-H9-H10-Si2= -34.33 H10-C3-H9-H6= 115.62 H10-C4-H9-H6= 129.75 H10-H9-C5-H6=-176.35 H10-H9-H7-C1= 78.17 H7-H9-H10-Si2= -58.75 H10-C3-H9-H7= 79.17 H10-C4-H9-H7= 82.3 H10-H9-C5-H7= -69.51 H10-H9-H7-H6= 141.97 H10-H9-H8-C1= -60.94 H8-H9-H10-Si2= 31.76 H10-C3-H8-H9= -3.24 H10-C4-H9-H8=-136.99 H10-H9-H8-C5= -77.14 H10-H9-H8-H6=-104.43 H11-C3-Si2-C1= 132.95 H11-C4-C1-Si2= -12.88 H11-C3-C4-C1=-132.02 H11-C3-C4-Si2=-124.68 H11-Si2-C1-C5= 32.97 H11-C3-C5-C1= -98.91 H11-C3-C5-Si2=-110.29 H11-C4-C5-C1= 33.95 C5-C4-H11-Si2= -9.65 H11-C3-C4-C5=-157.75 H11-Si2-C1-H6= 21.46 H11-C3-C1-H6= 108.2 H11-C4-H6-C1= -9.18 H6-C4-H11-Si2= 17.53 H11-C3-C4-H6=-152.06 H11-Si2-C5-H6=-110.15 H11-C3-C5-H6= 22.09 H11-C4-C5-H6= 157.77 H11-Si2-C1-H7= 61.4 H11-C3-C1-H7= 152.79 H11-C4-H7-C1= 79.41 H7-C4-H11-Si2= -45.34 H11-C3-C4-H7= 175. H11-Si2-C5-H7= 101.78 H11-C3-C5-H7= 152.23 H11-C4-C5-H7= -85.12 H11-C3-H7-H6= -42.35 H11-C4-H7-H6= 152.25 H8-H11-Si2-C1= 12.73 H11-C3-H8-C1=-141.81 H11-C4-H8-C1=-102.01 H8-C4-H11-Si2= 104.48 H11-C3-C4-H8= -38.76 H11-H8-C5-C1= 75.08 C5-H8-H11-Si2= -39.42 H11-C3-H8-C5=-176.77 H11-C4-H8-C5=-135.74 H11-H8-H6-C1= 51.01 H6-H8-H11-Si2= -43.53 H11-C3-H8-H6= 179.14 H11-C4-H8-H6=-157.34 H11-H8-C5-H6=-172.27 H11-H8-C1-H7= -90.71 H11-H8-C5-H7= -54.66 H11-H8-H6-H7= -12.95 H9-H11-Si2-C1= -25.42 H9-C4-H11-Si2=-149.22 H11-C3-C4-H9= 78.8 H11-H9-C5-C1= 12.01 C5-H9-H11-Si2= 9.27 H11-C3-H9-C5=-146.51 H11-C4-H9-C5= 149.77 H11-H9-H6-C1= -16.42 H6-H9-H11-Si2= 24. H11-C3-H9-H6=-137.34 H11-C4-H9-H6= 174.88 H11-H9-C5-H6= 145.33 H11-H9-H7-C1= 48.11 H7-H9-H11-Si2= -15.92 H11-C3-H9-H7=-173.79 H11-C4-H9-H7= 127.43 H11-H9-C5-H7=-107.84 H11-H9-H7-H6= 111.91 H9-H8-H11-Si2=-104.1 H11-C3-H8-H9= 110.82 H11-C4-H9-H8= -91.87 H11-H8-H9-C5= 103.49 H11-H8-H9-H6= 130.79 H11-H8-H9-H7= 97.71 H11-H10-Si2-C1= 107.71 H11-C3-H10-Si2= 124.25 H11-H10-C4-C1=-103.56 H11-H10-C4-Si2= -77.9 H11-C3-H10-C4=-122.5 H11-H10-C5-C1= -74.87 H11-H10-Si2-C5= 102.25 H11-C3-H10-C5=-158.6 H11-H10-C4-C5=-138.13 H11-H10-C4-H6=-150.09 H11-H10-C5-H6= 80.45 H11-H10-H7-C1= -46.69 H11-C3-H10-H7=-161.87 H11-H10-C4-H7=-157.26 H11-H10-H7-C5= -4.17 H11-H10-H7-H6= 14.95 H10-H11-H8-C1= 57.97 H8-H11-H10-Si2= -75.54 H11-H10-C4-H8= -3.11 H10-H11-H8-C5= 26.38 H10-H11-H8-H6= 22.27 H8-H11-H10-H7= -17.24 H11-C3-H10-H9=-105.17 H11-H10-C4-H9= 110.04 H11-H10-H9-C5=-102.54 H11-H10-H9-H6=-104.13 H11-H10-H9-H7=-128.55 H10-H11-H8-H9= -38.3 F12-Si2-C3-C1= 113.96 F12-Si2-C1-C4=-119.89 F12-C3-C4-C1= 23.16 F12-Si2-C3-C4= 123.79 F12-Si2-C1-C5= -98.67 F12-C3-C5-C1= 42.58 F12-Si2-C3-C5= 104.61 F12-C1-C5-C4= -69.98 F12-Si2-C5-C4=-121.78 F12-C3-C4-C5= -2.56 F12-Si2-C1-H6=-110.18 F12-C3-C1-H6=-143.29 F12-C1-H6-C4= -53.84 F12-Si2-C4-H6= 88.96 F12-C3-C4-H6= 3.13 F12-C1-C5-H6= 166.72 F12-Si2-C5-H6= 133.66 F12-C3-C5-H6= 163.58 F12-Si2-C1-H7= -70.24 F12-C3-C1-H7= -98.7 F12-Si2-C3-H7= 81.67 F12-C1-H7-C4= -94.66 F12-Si2-C4-H7= 45.62 F12-C3-C4-H7= -29.81 F12-C1-C5-H7= 48.95 F12-Si2-C5-H7= -14.41 F12-C3-C5-H7= -66.28 F12-C1-H7-H6=-167.01 F12-C3-H7-H6= 125.37 F12-Si2-C1-H8=-142.43 F12-C3-H8-C1= -8.53 F12-Si2-C3-H8= 152.58 F12-C1-C4-H8=-129.07 F12-Si2-C4-H8=-178.64 F12-C3-C4-H8= 116.43 F12-C1-C5-H8= -97.32 F12-Si2-C5-H8=-150.8 F12-C3-H8-C5= -43.48 F12-C1-H6-H8= -81.19 F12-C3-H8-H6= -47.58 F12-Si2-C3-H9= 110.24 F12-C1-C4-H9= 101.04 F12-Si2-C4-H9= -27.98 F12-C3-C4-H9=-126.01 F12-C1-C5-H9= -64.34 F12-Si2-C5-H9=-106.77 F12-C3-H9-C5= 35.72 F12-C1-H6-H9= -44.71 F12-C3-H9-H6= 44.9 F12-C1-H7-H9= -98.71 F12-C3-H9-H7= 8.45 F12-C1-H8-H9= 69.22 F12-C3-H8-H9=-115.9 F12-H10-C3-C1= -47.93 F12-Si2-C3-H10= 6.19 F12-H10-C4-C1= -6.49 F12-Si2-H10-C4= 145.71 F12-H10-C3-C4=-116.64 H10-F12-C1-C5= 28.08 F12-Si2-H10-C5= 114.79 F12-H10-C3-C5= -80.54 F12-H10-C4-C5= -41.06 H10-F12-C1-H6= 36.28 F12-H10-C4-H6= -53.02 F12-H10-C5-H6=-178.95 F12-H10-H7-C1= 49.02 F12-Si2-H10-H7= 94.05 F12-H10-C3-H7= -77.27 F12-H10-C4-H7= -60.2 F12-H10-H7-C5= 91.55 F12-H10-H7-H6= 110.66 H10-F12-C1-H8= -23.17 F12-H10-C3-H8=-131.59 F12-H10-C4-H8= 93.95 F12-H10-C5-H8= 122.95 H9-H10-F12-C1= -8.29 F12-Si2-H10-H9= 142.14 F12-H10-C3-H9=-133.97 F12-H10-C4-H9=-152.89 F12-H10-H9-C5= -7.74 F12-H10-H9-H6= -9.32 F12-H10-H9-H7= -33.75 F12-H10-H9-H8= 56.77 F12-Si2-C3-H11=-113.09 F12-C1-C4-H11= -40.32 F12-Si2-H11-C4= 114.08 F12-C3-H11-C4=-154.14 F12-C1-H8-H11= -9.15 F12-Si2-H11-H8= 140.64 F12-C3-H11-H8=-136.83 F12-Si2-H11-H9= 102.49 F12-C3-H11-H9= 178.02 H11-H10-F12-C1= 74.37F12-Si2-H10-H11=-142.96 F12-H10-C3-H11= 120.86 F12-H10-H11-C4= -97.09 F12-H10-H11-H8= -96.09 F12-H10-H11-H9=-122.53 C13-Si2-C3-C1=-124.67 C13-Si2-C1-C4= 118.65 C13-Si2-C3-C4=-114.83 C13-Si2-C1-C5= 139.87 C13-Si2-C3-C5=-134.01 C13-Si2-C5-C4= 82.34 C13-Si2-C1-H6= 128.36 C13-Si2-C4-H6=-112.84 C13-Si2-C5-H6= -22.23 C13-Si2-C1-H7= 168.3 C13-Si2-C3-H7=-156.95 C13-Si2-C4-H7=-156.19 C13-Si2-C5-H7=-170.29 C13-Si2-C1-H8= 96.11 C13-Si2-C3-H8= -86.04 C13-Si2-C4-H8= -20.44 C13-Si2-C5-H8= 53.32 C13-Si2-C3-H9=-128.38 C13-Si2-C4-H9= 130.21 C13-Si2-C5-H9= 97.34 C13-Si2-C3-H10= 127.57 C13-Si2-H10-C4=-106.98 C13-Si2-H10-C5=-137.91 C13-Si2-H10-H7=-158.65 C13-Si2-H10-H9=-110.56 C13-Si2-C3-H11= 8.28 C13-Si2-H11-C4=-134.97 C13-Si2-H11-H8=-108.41 C13-Si2-H11-H9=-146.56C13-Si2-H10-H11= -35.66 C13-Si2-F12-C1= 127.48 C13-F12-C3-C1= -77.19 C13-Si2-F12-C3=-127.48 C13-F12-C1-C4= 89.8 C13-F12-C3-C4=-100.81 C13-F12-C1-C5= 122.92 C13-F12-C3-C5=-102.3 C13-F12-C1-H6= 131.13 C13-F12-C1-H7= 144.01 C13-F12-C3-H7=-123.63 C13-F12-C1-H8= 71.68 C13-F12-C3-H8= -68.14 C13-F12-C3-H9=-130.95C13-Si2-F12-H10=-130.09 C13-F12-H10-C3= -25.01 C13-F12-H10-C4= -62.13 C13-F12-H10-C5= -82.07 C13-F12-H10-H7=-104.23 C13-F12-H10-H9= -76.32 C13-F12-C3-H11= 51.63C13-F12-H10-H11= 6.34 C14-Si2-C3-C1=-121.37 C14-Si2-C1-C4= 144.58 C14-Si2-C3-C4=-111.54 C14-Si2-C1-C5= 165.8 C14-Si2-C3-C5=-130.72 C14-Si2-C5-C4= 124.23 C14-Si2-C1-H6= 154.29 C14-Si2-C4-H6= -79.86 C14-Si2-C5-H6= 19.66 C14-Si2-C1-H7=-165.77 C14-Si2-C3-H7=-153.66 C14-Si2-C4-H7=-123.21 C14-Si2-C5-H7=-128.4 C14-Si2-C1-H8= 122.04 C14-Si2-C3-H8= -82.75 C14-Si2-C4-H8= 12.53 C14-Si2-C5-H8= 95.21 C14-Si2-C3-H9=-125.09 C14-Si2-C4-H9= 163.19 C14-Si2-C5-H9= 139.23 C14-Si2-C3-H10= 130.87 C14-Si2-H10-C4=-132.05 C14-Si2-H10-C5=-162.97 C14-Si2-H10-H7= 176.28 C14-Si2-H10-H9=-135.63 C14-Si2-C3-H11= 11.58 C14-Si2-H11-C4=-134.61 C14-Si2-H11-H8=-108.05 C14-Si2-H11-H9=-146.2 C14-Si2-H10-H11= -60.72 C14-Si2-F12-C1= 102.52 C14-Si2-F12-C3=-152.43C14-Si2-F12-H10=-155.05 C14-C13-Si2-C1= 62.5 C14-C13-Si2-C3= 176.17 C14-C13-Si2-C4= 137.77 C14-C13-Si2-C5= 95.84C14-C13-Si2-H10=-158.09C14-C13-Si2-H11= 179.39 C14-C13-F12-C1= 95.66C14-C13-Si2-F12= -60.76 C14-C13-F12-C3= 159.04 C14-C13-F12-H10= 168.86 H15-F12-Si2-C1=-101.35 H15-F12-C3-C1= -72.21 H15-F12-Si2-C3= 153.61 H15-F12-C1-C4= 130.59 H15-F12-Si2-C4=-172.18 H15-F12-C3-C4= -95.83 H15-F12-C1-C5= 163.71 H15-F12-Si2-C5=-137.67 H15-F12-C3-C5= -97.32 H15-F12-C1-H6= 171.92 H15-F12-C1-H7=-175.2 H15-F12-C3-H7=-118.65 H15-F12-C1-H8= 112.47 H15-F12-C3-H8= -63.16 H15-F12-C3-H9=-125.97H15-F12-Si2-H10= 156.22 H15-F12-H10-C3= -28. H15-F12-H10-C4= -65.12 H15-F12-H10-C5= -85.06 H15-F12-H10-H7=-107.22 H15-F12-H10-H9= -79.31H15-F12-Si2-H11= 129.92 H15-F12-C3-H11= 56.61 H15-F12-H10-H11= 3.35 H15-C13-Si2-C1= 86.39 H15-C13-Si2-C3=-159.94 H15-C13-Si2-C4= 161.67 H15-C13-Si2-C5= 119.73H15-C13-Si2-H10=-134.2 H15-C13-Si2-H11=-156.72 H15-C13-F12-C1= 109.99H15-C13-Si2-F12= -36.86 H15-C13-F12-C3= 173.36H15-C13-F12-H10=-176.82 H15-C14-Si2-C1= 107.44 H15-C14-Si2-C3=-132.44 H15-C14-Si2-C4= 167.67 H15-C14-Si2-C5= 118.41 H15-C14-Si2-H10= -84.03H15-C14-Si2-H11=-127.09 C14-H15-F12-C1= -40.31 H15-C14-Si2-F12= -3.18 C14-H15-F12-C3= 14.07C14-H15-F12-H10= 25.06 H15-C14-C13-Si2= 59.9 H15-C14-C13-F12= 30.71 H16-C13-Si2-C1= 62.53 H16-C13-Si2-C3= 176.2 H16-C13-Si2-C4= 137.81 H16-C13-Si2-C5= 95.87 H16-C13-Si2-H10=-158.06H16-C13-Si2-H11= 179.42 H16-C13-F12-C1= 110.66 H16-C13-Si2-F12= -60.72 H16-C13-F12-C3= 174.04H16-C13-F12-H10=-176.14 H16-C14-Si2-C1=-126.28 H16-C14-Si2-C3= -6.16 H16-C14-Si2-C4= -66.05 H16-C14-Si2-C5=-115.31H16-C14-Si2-H10= 42.25H16-C14-Si2-H11= -0.81 H16-C14-Si2-F12= 123.1 H16-C14-C13-Si2= 179.95H16-C14-C13-F12= 150.77 H16-H15-F12-C1= -62.02H16-H15-F12-Si2= -24.89 H16-H15-F12-C3= -7.65 H16-H15-F12-H10= 3.34H16-H15-C13-Si2=-160.33H16-H15-C13-F12= 179.2 H16-C14-H15-F12=-151.59H16-C14-H15-C13=-122.68 H17-C13-Si2-C1= 38.65 H17-C13-Si2-C3= 152.32 H17-C13-Si2-C4= 113.93 H17-C13-Si2-C5= 71.99 H17-C13-Si2-H10= 178.06H17-C13-Si2-H11= 155.54 H17-C13-F12-C1= 68.16 H17-C13-Si2-F12= -84.6 H17-C13-F12-C3= 131.53H17-C13-F12-H10= 141.35 H17-C14-Si2-C1= 0.22 H17-C14-Si2-C3= 120.34 H17-C14-Si2-C4= 60.45 H17-C14-Si2-C5= 11.19H17-C14-Si2-H10= 168.75H17-C14-Si2-H11= 125.69 H17-C14-Si2-F12=-110.4 H17-C14-C13-Si2= -60.06H17-C14-C13-F12= -89.24 H17-H15-F12-C1= -3.35H17-H15-F12-Si2= 33.79 H17-H15-F12-C3= 51.03 H17-H15-F12-H10= 62.02H17-H15-C13-Si2= -94.34H17-H15-C13-F12=-114.81 H17-C14-H15-F12= 93.76H17-C14-H15-C13= 122.67H16-H17-C13-Si2= 160.28 H16-H17-C13-F12= 126.54H17-C14-H16-C13=-122.77H16-H17-H15-F12=-131.12 H16-H17-H15-C13= -75.57H17-C14-H16-H15= 114.75 H18-Si2-C3-C1=-147.07 H18-Si2-C1-C4= 114.76 H18-Si2-C3-C4=-137.23 H18-Si2-C1-C5= 135.97 H18-Si2-C3-C5=-156.41 H18-Si2-C5-C4= 44.29 H18-Si2-C1-H6= 124.46 H18-Si2-C4-H6=-144.03 H18-Si2-C5-H6= -60.27 H18-Si2-C1-H7= 164.41 H18-Si2-C3-H7=-179.35 H18-Si2-C4-H7= 172.62 H18-Si2-C5-H7= 151.66 H18-Si2-C1-H8= 92.21 H18-Si2-C3-H8=-108.44 H18-Si2-C4-H8= -51.64 H18-Si2-C5-H8= 15.27 H18-Si2-C3-H9=-150.78 H18-Si2-C4-H9= 99.02 H18-Si2-C5-H9= 59.3 H18-Si2-C3-H10= 105.17 H18-Si2-H10-C4=-121.85 H18-Si2-H10-C5=-152.78 H18-Si2-H10-H7=-173.52 H18-Si2-H10-H9=-125.43 H18-Si2-C3-H11= -14.11 H18-Si2-H11-C4=-156.3 H18-Si2-H11-H8=-129.74 H18-Si2-H11-H9=-167.89H18-Si2-H10-H11= -50.53 H18-Si2-F12-C1= 149.71 H18-Si2-F12-C3=-105.25H18-Si2-F12-H10=-107.87 H18-C13-Si2-C1=-174.35 H18-C13-Si2-C3= -60.68 H18-C13-Si2-C4= -99.08 H18-C13-Si2-C5=-141.01 H18-C13-Si2-H10= -34.94H18-C13-Si2-H11= -57.46 H18-C13-F12-C1=-154.15 H18-C13-Si2-F12= 62.39 H18-C13-F12-C3= -90.78H18-C13-F12-H10= -80.96 C14-H18-Si2-C1= 41.66 C14-H18-Si2-C3= 160.58 C14-H18-Si2-C4= 132.93 C14-H18-Si2-C5= 104.87C14-H18-Si2-H10=-174.11C14-H18-Si2-H11= 155.07 C14-H18-Si2-F12= -88.13H18-C13-C14-Si2=-122.01 H15-H18-Si2-C1= 67.4 H15-H18-Si2-C3=-173.67 H15-H18-Si2-C4= 158.67 H15-H18-Si2-C5= 130.61 H15-H18-Si2-H10=-148.36H15-H18-Si2-H11=-179.19 H18-H15-F12-C1= -89.12 H15-H18-Si2-F12= -62.39 H18-H15-F12-C3= -34.74H18-H15-F12-H10= -23.75 H18-C13-H15-F12= -88.78H15-C14-H18-Si2= 86.86H18-C14-H15-F12= -53.82 H18-C13-C14-H15= -62.11 H16-H18-Si2-C1= 35.14 H16-H18-Si2-C3= 154.06 H16-H18-Si2-C4= 126.41 H16-H18-Si2-C5= 98.35H16-H18-Si2-H10= 179.37 H16-H18-Si2-H11= 148.55H16-H18-Si2-F12= -94.65H16-C14-H18-Si2=-165. H18-C13-C14-H16= 57.95H15-H16-H18-Si2= 53.33H18-H16-H15-F12= -26.38 H18-C13-H15-H16= 90.42H18-C14-H16-H15= -98.73H17-C14-H18-Si2= -40.22 H18-C13-C14-H17= 177.94H17-H15-H18-Si2= -68.72H18-C13-H15-H17= 156.41 H18-C14-H17-H15= 123.97H17-H16-H18-Si2= -4.19H18-C13-H17-H16= 30.22 H18-C14-H17-H16=-121.22H18-H16-H17-H15= 66.68 H19-Si2-C3-C1=-104.43 H19-Si2-C1-C4= 96.17 H19-Si2-C3-C4= -94.59 H19-Si2-C1-C5= 117.39 H19-Si2-C3-C5=-113.77 H19-Si2-C5-C4= 69.7 H19-Si2-C1-H6= 105.88 H19-Si2-C4-H6=-106.6 H19-Si2-C5-H6= -34.86 H19-Si2-C1-H7= 145.82 H19-Si2-C3-H7=-136.71 H19-Si2-C4-H7=-149.95 H19-Si2-C5-H7= 177.07 H19-Si2-C1-H8= 73.63 H19-Si2-C3-H8= -65.8 H19-Si2-C4-H8= -14.2 H19-Si2-C5-H8= 40.68 H19-Si2-C3-H9=-108.14 H19-Si2-C4-H9= 136.45 H19-Si2-C5-H9= 84.71 H19-Si2-C3-H10= 147.81 H19-Si2-H10-C4= -77.78 H19-Si2-H10-C5=-108.71 H19-Si2-H10-H7=-129.45 H19-Si2-H10-H9= -81.36 H19-Si2-C3-H11= 28.53 H19-Si2-H11-C4=-113.9 H19-Si2-H11-H8= -87.34 H19-Si2-H11-H9=-125.49H19-Si2-H10-H11= -6.46 H19-Si2-F12-C1= 129.8 H19-Si2-F12-C3=-125.15H19-Si2-F12-H10=-127.77 H19-C13-Si2-C1= -60.82 H19-C13-Si2-C3= 52.85 H19-C13-Si2-C4= 14.46 H19-C13-Si2-C5= -27.47 H19-C13-Si2-H10= 78.59H19-C13-Si2-H11= 56.07 H19-C13-F12-C1= -37.87 H19-C13-Si2-F12= 175.93 H19-C13-F12-C3= 25.51H19-C13-F12-H10= 35.33 C14-H19-Si2-C1= 93.62 C14-H19-Si2-C3=-167.1 C14-H19-Si2-C4= 158.56 C14-H19-Si2-C5= 127.04C14-H19-Si2-H10=-151.95C14-H19-Si2-H11=-156.24 C14-H19-Si2-F12= -38.58H19-C13-C14-Si2= 121.95H19-Si2-F12-H15= 28.45 H19-C13-H15-F12= 150.39H15-C14-H19-Si2= 39.96H19-C14-H15-F12= -30.26 H19-C13-C14-H15=-178.15 H16-H19-Si2-C1= 100.15 H16-H19-Si2-C3=-160.57 H16-H19-Si2-C4= 165.1 H16-H19-Si2-C5= 133.57H16-H19-Si2-H10=-145.42 H16-H19-Si2-H11=-149.71H16-H19-Si2-F12= -32.04H16-C14-H19-Si2= 164.94 H19-C13-C14-H16= -58.09H15-H16-H19-Si2= 4.22H19-H16-H15-F12= 9.44 H19-C13-H15-H16= -30.41H19-C14-H16-H15=-146.23 H17-H19-Si2-C1= 67.96 H17-H19-Si2-C3= 167.23 H17-H19-Si2-C4= 132.9 H17-H19-Si2-C5= 101.38 H17-H19-Si2-H10=-177.61H17-H19-Si2-H11= 178.1 H17-H19-Si2-F12= -64.24 H17-C14-H19-Si2= -87.12H19-C13-C14-H17= 61.9 H15-H17-H19-Si2= 68.35 H19-H17-H15-F12= -65.24H19-C13-H15-H17= 35.58H19-C14-H17-H15= 147.26 H17-H16-H19-Si2= -53.45H19-C13-H17-H16= -90.6 H19-C14-H17-H16= -97.93 H19-H16-H17-H15= 102.44 H18-H19-Si2-C1= 162.84 H18-H19-Si2-C3= -97.89 H18-H19-Si2-C4=-132.22 H18-H19-Si2-C5=-163.74H18-H19-Si2-H10= -82.74 H18-H19-Si2-H11= -87.02H18-H19-Si2-F12= 30.64H19-C13-H18-Si2=-114.94 C14-H18-H19-Si2= -84.63H19-C13-H18-C14= 118.93H15-H18-H19-Si2= -76.04 H19-H18-H15-F12= 100.29H19-C13-H18-H15= 143.15H19-H18-C14-H15= 159.37 H16-H18-H19-Si2=-111.83H19-C13-H18-H16= 95.86H19-H18-C14-H16= -92.5 H19-H18-H16-H15= 115.62H19-H18-C14-H17= 32.29H19-H18-H15-H17= -0.28 H19-H18-H16-H17= 58.1 H20-C1-Si2-C3= 137.88 H20-C1-C4-Si2=-110.28 H20-C1-C4-C3=-102.89 H20-Si2-C3-C4= 26.48 H20-C1-C5-Si2=-123.69 H20-C1-C5-C3=-134.93 H20-C5-C3-Si2= -7.88 H20-C1-C5-C4=-160.57 C4-C5-H20-Si2= -14.3 H20-C5-C4-C3= 35.66 H6-H20-Si2-C3= -19.13 H20-C1-H6-C4=-149.14 C4-H6-H20-Si2= 5.75 H20-H6-C4-C3= 12.81 H20-C1-C5-H6= 76.12 H6-C5-H20-Si2=-152.45 H20-C5-H6-C4= 148.93 H20-C1-H7-C3=-144.16 H7-H20-Si2-C3= 18.42 H20-C1-H7-C4=-179.09 C4-H7-H20-Si2= -42.82 H20-H7-C4-C3= 76.21 H20-C1-C5-H7= -41.65 H7-C5-H20-Si2= 100.94 H20-C5-H7-C3=-102.8 H20-C5-H7-C4=-136.36 H20-C1-H7-H6= 108.55 H6-H7-H20-Si2=-107.29 H20-H7-H6-C4= 103.58 H20-C5-H7-H6= 103.61 H20-C1-C3-H8= 152.4 H20-Si2-C3-H8= 55.27 H20-C1-C4-H8= 148.09 H20-Si2-C4-H8= 98.18 H20-C1-C5-H8= 172.08 H8-C5-H20-Si2= -49.74 H20-C5-H8-C3= 80.91 H20-C5-C4-H8= -83.66 H20-C1-H6-H8=-176.48 H8-H6-H20-Si2= -19.61 H20-H6-H8-C3= 49.15 H20-H6-C4-H8=-107.14 H20-C5-H8-H6=-108.29 H20-H7-C3-H8= -89.59 H20-H7-C4-H8= -53.83 H20-H7-H6-H8= 97.77 H20-C1-C3-H9= 107.91 H20-Si2-C3-H9= 12.93 H20-C1-C4-H9= 18.2 H20-Si2-C4-H9=-111.16 H20-C1-C5-H9=-154.94 H9-C5-H20-Si2= 11.51 H20-C5-H9-C3= -6.5 H20-C5-C4-H9= 159.49 H20-C1-H6-H9=-140.01 H9-H6-H20-Si2= 20.2 H20-H6-H9-C3= -15.74 H20-H6-C4-H9= 146.22 H20-C5-H9-H6=-164.27 H20-C1-H7-H9= 176.86 H9-H7-H20-Si2= -47.42 H20-H7-H9-C3= 52.23 H20-H7-C4-H9=-171.27 H20-C5-H9-H7= 88.9 H20-H7-H9-H6= -62.12 H20-C1-H8-H9= -50.95 H20-C5-H8-H9= 153.56 H20-H6-H8-H9= 112.78 H20-H7-H9-H8= -11.97 H20-C1-Si2-H10= 113.54 H20-C1-C3-H10= 20.52 H20-Si2-C3-H10= -91.12 H20-C1-C4-H10= -76.56 H20-Si2-H10-C4= 59.12 H20-C1-C5-H10=-116.24 H10-Si2-H20-C5= -35.46 H20-C5-C3-H10= 98.01 H20-C5-C4-H10= 64.22 H10-Si2-H20-H6= -46.02 H20-H6-C4-H10= 50.02 H20-C1-H7-H10=-130.55 H10-Si2-H20-H7= -8.47 H20-H7-C3-H10= 126.31 H20-H7-C4-H10= 99.22 H20-C5-H7-H10=-105.94 H20-Si2-H10-H9= 55.55 H20-C5-H9-H10= 19.38 H20-H6-H9-H10= 8.81 H20-H7-H9-H10= 79.85 H20-C1-Si2-H11= 155.71 H20-C1-C3-H11=-143.81 H20-Si2-C3-H11= 149.59 H20-C1-C4-H11=-123.16 H20-Si2-H11-C4= -1.25 H11-Si2-H20-C5= 6.83 H20-C5-C3-H11=-118.17 H20-C5-C4-H11= 21.86 H11-Si2-H20-H6= -3.72 H20-H6-C4-H11= -20.83 H11-Si2-H20-H7= 33.83 H20-H7-C3-H11=-119.86 H20-H7-C4-H11= 79. H20-C1-H8-H11=-129.32 H20-Si2-H11-H8= 25.31 H20-C5-H8-H11= 79.44 H20-H6-H8-H11= 49.61 H20-Si2-H11-H9= -12.84 H20-C5-H9-H11= -18.94 H20-H6-H9-H11= -32.07 H20-H7-H9-H11= 49.79 H20-Si2-H10-H11= 130.45 H20-C5-H10-H11= -99.8 H20-H7-H10-H11= -66.94 H20-C1-Si2-F12= 24.08 H20-C1-C3-F12= -35.3 H20-Si2-F12-C3= 114.26 H20-F12-C3-C4= -15.51 F12-Si2-H20-C5=-119.55 H20-C5-C3-F12= 23.32 F12-H20-C5-C4= -42.71 F12-Si2-H20-H6=-130.1 H6-H20-F12-C3= 19.75 F12-H20-H6-C4= -20.74 F12-H20-C5-H6= 179.14 F12-Si2-H20-H7= -92.55 H20-H7-C3-F12= 47.86 F12-H20-H7-C4= -76.5 F12-H20-C5-H7= 72.53 F12-H20-H7-H6=-140.97 H20-F12-C3-H8= 17.17 F12-H20-C5-H8= -78.15 F12-H20-H6-H8= -46.11 H20-F12-C3-H9= -45.65 F12-H20-C5-H9= -16.9 F12-H20-H6-H9= -6.3 F12-H20-H7-H9= -81.1 H20-C1-F12-H10= 140.18 H20-Si2-F12-H10= 111.64 H20-F12-H10-C3= 56.5 H20-F12-H10-C4= 19.38 H20-C5-H10-F12= 0.79 H10-F12-H20-H6= 1.11 H20-H7-H10-F12= 28.77 H20-F12-H10-H9= 5.19 H20-F12-C3-H11= 136.93H20-F12-H10-H11= 87.85 H20-C1-Si2-C13= -97.38 C13-Si2-H20-C5= 132.54 C13-Si2-H20-H6= 121.98 C13-Si2-H20-H7= 159.53 H20-C1-F12-C13=-124.98H20-Si2-C13-F12= 97.25 C13-F12-H20-C5= 89.12 C13-F12-H20-H6= 89.48 C13-F12-H20-H7= 114.9 H20-C1-Si2-C14= -71.45 C14-Si2-H20-C5= 149.28 C14-Si2-H20-H6= 138.72 C14-Si2-H20-H7= 176.27H20-Si2-C13-C14= 36.49H20-F12-C13-C14= 78.11 H20-C1-F12-H15= -84.19H20-Si2-F12-H15= -92.14 H15-F12-H20-C5= 133.22 H15-F12-H20-H6= 133.59 H15-F12-H20-H7= 159. H20-Si2-C13-H15= 60.39 H20-F12-C13-H15= 92.44H20-Si2-C14-H15= 85.56H20-F12-H15-C14= -61.6 H20-Si2-C13-H16= 36.53H20-F12-C13-H16= 93.11H20-Si2-C14-H16=-148.16 H20-F12-H15-H16= -83.32H20-Si2-C13-H17= 12.65H20-F12-C13-H17= 50.61 H20-Si2-C14-H17= -21.66H20-F12-H15-H17= -24.64 H20-C1-Si2-H18=-101.28 H18-Si2-H20-C5= 146. H18-Si2-H20-H6= 135.44 H18-Si2-H20-H7= 172.99 H20-Si2-C13-H18= 159.64H20-F12-C13-H18=-171.7 H20-Si2-H18-C14= 4.47 H20-Si2-H18-H15= 30.21H20-F12-H15-H18=-110.41H20-Si2-H18-H16= -2.05 H20-C1-Si2-H19=-119.86 H19-Si2-H20-C5= 104.89 H19-Si2-H20-H6= 94.33 H19-Si2-H20-H7= 131.88H20-Si2-C13-H19= -86.82H20-F12-C13-H19= -55.42 H20-Si2-H19-C14= 71.87H20-Si2-H19-H16= 78.41H20-Si2-H19-H17= 46.21 H20-Si2-H19-H18= 141.09 H21-C1-Si2-C3=-102.27 H21-C1-C4-Si2= 107.62 H21-C1-C4-C3= 115.01 H21-Si2-C3-C4= -14.64 H21-C1-C5-Si2= 117.05 H21-C1-C5-C3= 105.8 C5-H21-Si2-C3= 40.96 H21-C1-C5-C4= 80.16 C4-C5-H21-Si2= -63.12 H21-C5-C4-C3= 76.04 H6-H21-Si2-C3= 38.69 H21-C1-H6-C4= 103.6 C4-H6-H21-Si2= -36.1 H21-H6-C4-C3= 50.77 H21-C1-C5-H6= -43.15 H6-C5-H21-Si2=-174.95 H21-C5-H6-C4= 103.19 H21-C1-H7-C3= 100.13 H21-Si2-C3-H7= -56.76 H21-C1-H7-C4= 65.2 H21-Si2-C4-H7= -77.43 H21-C4-H7-C3= -90.83 H21-C1-C5-H7=-160.92 H7-C5-H21-Si2= 70.42 H21-C5-H7-C3= -97.86 H21-C5-H7-C4=-131.41 H21-C1-H7-H6= -7.16 H7-H6-H21-Si2= 28.34 H21-H6-H7-C3= -59.71 H21-H6-H7-C4= -75.74 H21-C5-H7-H6= 108.56 H8-H21-C1-Si2= 74.98 H21-C1-C3-H8= -43.79 H21-Si2-C3-H8= 14.15 H21-C1-C4-H8= 5.99 H21-Si2-C4-H8= 58.32 H21-H8-C4-C3= -87.7 H21-C1-C5-H8= 52.82 H8-C5-H21-Si2= -82.57 H21-C5-H8-C3= 98.85 H21-C5-C4-H8= -43.28 H21-C1-H6-H8= 76.25 H8-H6-H21-Si2= -62.35 H21-H6-H8-C3= 78. H21-H6-C4-H8= -69.19 H21-C5-H8-H6= -90.34 H8-H21-C1-H7= -51.1 H21-H8-C3-H7= 62.06 H21-H8-C4-H7= 38.85 H21-C1-C3-H9= -88.28 H21-Si2-C3-H9= -28.19 H21-C1-C4-H9=-123.9 H21-Si2-C4-H9=-151.03 H21-C4-H9-C3=-154.81 H21-C1-C5-H9= 85.8 H9-C5-H21-Si2= -74.66 H21-C5-H9-C3= 60.85 H21-C5-C4-H9=-160.12 H21-C1-H6-H9= 112.73 H9-H6-H21-Si2= -37.9 H21-H6-H9-C3= 24.82 H21-H6-C4-H9=-175.82 H21-C5-H9-H6= -96.92 H21-C1-H7-H9= 61.15 H21-C4-H9-H7= -54.89 H21-C5-H9-H7= 156.24 H21-H6-H7-H9=-103. H9-H8-H21-C1= 24.05 H9-H8-H21-Si2= 70.76 H21-H8-H9-C3= -70.89 H21-H8-C4-H9= 151.35 H21-C5-H8-H9= 171.51 H21-H6-H8-H9= 141.63 H21-H8-H9-H7= 1.46 H21-C1-Si2-H10=-126.61 H21-C1-C3-H10=-175.67 H21-Si2-C3-H10=-132.23 H21-C1-C4-H10= 141.34 H21-Si2-H10-C4= 14.4 H21-C4-C3-H10= 128.34 H21-C1-C5-H10= 124.5 H10-Si2-H21-C5= 20.5 H21-C5-C3-H10= 144.2 H21-C5-C4-H10= 104.6 H10-Si2-H21-H6= 18.24 H21-H6-C4-H10= 87.98 H21-C1-H7-H10= 113.74 H21-Si2-H10-H7= -37.26 H21-C4-H10-H7= 67.83 H21-C5-H7-H10=-100.99 H21-H6-H7-H10= -69.42 H10-Si2-H21-H8= -31.72 H21-H8-C3-H10= 118.56 H21-H8-C4-H10=-102.02 H21-Si2-H10-H9= 10.83 H21-C4-H10-H9= 160.53 H21-C5-H9-H10= 86.73 H21-H6-H9-H10= 49.38 H21-H8-H9-H10= -69.89 H21-C1-Si2-H11= -84.44 H21-C1-C3-H11= 20. H21-Si2-C3-H11= 108.48 H21-C1-C4-H11= 94.74 H21-Si2-H11-C4= -39.54 H21-C4-C3-H11=-112.54 H11-Si2-H21-C5= 63.69 H21-C5-C3-H11= -71.98 H21-C5-C4-H11= 62.24 H11-Si2-H21-H6= 61.43 H21-H6-C4-H11= 17.13 H11-H8-H21-C1= -58.38 H21-Si2-H11-H8= -12.98 H21-H8-C3-H11=-127.39 H21-H8-C4-H11=-104.3 H21-C5-H8-H11= 97.39 H21-H6-H8-H11= 78.46 H21-Si2-H11-H9= -51.13 H21-C4-H11-H9=-178.9 H21-C5-H9-H11= 48.4 H21-H6-H9-H11= 8.5 H21-H8-H11-H9= 115.15H21-Si2-H10-H11= 85.73 H21-C4-H10-H11= -89.43 H21-C5-H10-H11= -50.69 H21-H8-H11-H10= 76.85 H21-C1-Si2-F12= 143.93 H21-C1-C3-F12= 128.51 H21-Si2-F12-C3= 123.36 H21-C4-C3-F12= 42.65 F12-Si2-H21-C5= -85.81 H21-C5-C3-F12= 69.51 F12-Si2-H21-H6= -88.08 F12-C1-H21-H8= 100.58 F12-Si2-H21-H8=-138.04 H21-H8-C3-F12= 5.9 H21-C1-F12-H10=-111.74H21-Si2-F12-H10= 120.74 H21-C4-H10-F12= 7.64 H21-C5-H10-F12= 49.91 H21-C1-Si2-C13= 22.47 C13-Si2-H21-C5= 159.4 C13-Si2-H21-H6= 157.13 C13-Si2-H21-H8= 107.17 H21-C1-F12-C13= -16.89H21-Si2-C13-F12= 132.42 H21-C1-Si2-C14= 48.4 C14-Si2-H21-C5=-173.16 C14-Si2-H21-H6=-175.43 C14-Si2-H21-H8= 134.62 H21-Si2-C13-C14= 71.67 H21-C1-F12-H15= 23.9 H21-Si2-F12-H15= -83.04 H21-Si2-C13-H15= 95.56H21-Si2-C14-H15= 125.65H21-Si2-C13-H16= 71.7 H21-Si2-C14-H16=-108.07H21-Si2-C13-H17= 47.82H21-Si2-C14-H17= 18.43 H21-C1-Si2-H18= 18.57 H18-Si2-H21-C5= 152.3 H18-Si2-H21-H6= 150.04 H18-Si2-H21-H8= 100.08H21-Si2-C13-H18=-165.18H21-Si2-H18-C14= 50.3 H21-Si2-H18-H15= 76.04H21-Si2-H18-H16= 43.78 H21-C1-Si2-H19= -0.01 H19-Si2-H21-C5= 139.4 H19-Si2-H21-H6= 137.14 H19-Si2-H21-H8= 87.18 H21-Si2-C13-H19= -51.65H21-Si2-H19-C14= 93.61H21-Si2-H19-H16= 100.15 H21-Si2-H19-H17= 67.95H21-Si2-H19-H18= 162.83 H21-C1-H20-Si2=-121.4 H20-H21-Si2-C3= 112.82 H20-H21-Si2-C4= 104.14 H20-H21-C4-C3= -77.14 H21-C1-H20-C5= 121.16 H20-H21-C5-Si2= -77.18 H20-H21-C5-C3=-105.95 H20-H21-C5-C4=-140.3 H21-C1-H20-H6= 93.78 H20-H21-H6-C4=-105.07 H20-H21-C5-H6= 107.86 H21-C1-H20-H7= 139.61 H7-H20-H21-Si2= -73.97 H21-H20-H7-C3= 55.34 H21-H20-H7-C4= 23.65 H20-H21-C5-H7= -6.77 H21-H20-H7-H6= -40.82 H20-C1-H21-H8=-160.8 H20-H21-H8-C3= -49.44 H20-H21-H8-C4= -7. H20-H21-C5-H8=-159.75 H20-H21-H6-H8=-131.32 H8-H21-H20-H7= -14.54 H20-H21-C4-H9= 79.55 H20-H21-C5-H9=-151.84 H20-H21-H6-H9=-106.86 H21-H20-H7-H9= 19.04 H20-H21-H8-H9= 11.7 H20-H21-Si2-H10= 92.37 H20-H21-C4-H10= -54.17 H20-H21-C5-H10= -93.1 H21-H20-H7-H10= 73.37H20-H21-Si2-H11= 135.55 H20-H21-C4-H11=-102.76 H20-H21-H8-H11= -70.72 H21-C1-H20-F12=-133.98H20-H21-Si2-F12= -13.95 H21-H20-F12-C3= -45.21 F12-H20-H21-C4= 62.82 F12-H20-H21-C5= 82.1 F12-H20-H21-H6= 107.87 F12-H20-H21-H8= 65.43H21-H20-F12-H10= -63.85 H20-H21-Si2-C13=-128.74H21-H20-F12-C13= 24.52H20-H21-Si2-C14=-101.3 H21-H20-F12-H15= 68.63H20-H21-Si2-H18=-135.84H20-H21-Si2-H19=-148.74 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 Si 1.887988 0.000000 3 C 2.814807 1.889698 0.000000 4 C 2.514854 2.711870 1.541457 0.000000 5 C 1.538773 2.699093 2.522051 1.545521 0.000000 6 H 2.188295 3.679901 3.476359 2.191019 1.088083 7 H 2.153799 3.066475 2.842869 2.156074 1.084940 8 H 2.837557 3.126684 2.158941 1.083898 2.154035 9 H 3.465763 3.671519 2.183329 1.083617 2.187448 10 H 3.423923 2.456479 1.080574 2.169479 2.963327 11 H 3.675521 2.545394 1.081305 2.191649 3.449353 12 F 2.883596 1.628664 2.879137 3.872907 3.622674 13 C 3.212175 1.878521 3.218596 4.114548 4.299708 14 C 3.750453 2.875442 4.559499 5.308963 5.134086 15 H 4.052900 3.075967 4.851867 5.721023 5.437036 16 H 4.725244 3.826285 5.368659 6.146846 6.085397 17 H 3.384210 3.078434 4.818581 5.282607 4.869764 18 H 4.081059 2.430017 3.410940 4.587474 5.000538 19 H 3.406502 2.430456 3.355457 4.011418 4.364983 20 H 1.080580 2.531894 3.699463 3.452881 2.193025 21 H 1.081534 2.472022 3.384291 2.926140 2.163608 6 7 8 9 10 6 H 0.000000 7 H 1.740511 0.000000 8 H 2.453365 3.034151 0.000000 9 H 2.583394 2.454588 1.734186 0.000000 10 H 3.955342 2.882521 3.027400 2.412290 0.000000 11 H 4.294472 3.877976 2.401934 2.671308 1.732865 12 F 4.652912 3.505834 4.548553 4.627455 2.828254 13 C 5.114757 4.866813 4.105569 5.122453 3.933526 14 C 5.851831 5.649713 5.305103 6.359340 5.199280 15 H 6.230858 5.769259 5.893615 6.729680 5.303043 16 H 6.761420 6.661262 6.023640 7.195010 6.047133 17 H 5.439779 5.442543 5.224763 6.358744 5.523447 18 H 5.896257 5.469464 4.637136 5.493946 3.968056 19 H 5.036917 5.119013 3.724393 5.019026 4.258617 20 H 2.662650 2.414403 3.871180 4.296851 4.117168 21 H 2.426302 3.028565 2.839081 3.920550 4.193245 11 12 13 14 15 11 H 0.000000 12 F 3.591730 0.000000 13 C 3.290059 2.809976 0.000000 14 C 4.768788 3.340893 1.508856 0.000000 15 H 5.164243 2.997927 2.119116 1.036548 0.000000 16 H 5.412955 4.313294 2.157653 1.064333 1.689765 17 H 5.159702 3.677276 2.126956 1.039254 1.664206 18 H 3.253930 3.017280 1.066562 2.119602 2.465742 19 H 3.234623 3.706350 1.066087 2.119360 2.985468 20 H 4.627992 2.983417 3.787025 3.964834 4.065727 21 H 4.036789 3.712870 3.215683 3.633468 4.164250 16 17 18 19 20 16 H 0.000000 17 H 1.688447 0.000000 18 H 2.474156 2.992381 0.000000 19 H 2.469111 2.478561 1.695828 0.000000 20 H 4.976059 3.469015 4.665234 4.150933 0.000000 21 H 4.474956 3.090821 4.204213 3.122291 1.735425 21 21 H 0.000000 Interatomic angles: C1-Si2-C3= 96.3378 Si2-C1-C4= 74.5185 C1-C4-C3= 84.245 Si2-C3-C4=103.9778 Si2-C1-C5=103.4633 C1-C5-C3= 84.0438 Si2-C3-C5= 73.8795 C1-C5-C4=109.2486 Si2-C5-C4= 73.8581 C3-C4-C5=109.5705 Si2-C1-H6=128.8974 C3-C1-H6= 87.084 C1-H6-C4= 70.0953 Si2-C4-H6= 96.702 C3-C4-H6=136.6075 C1-C5-H6=111.6769 Si2-C5-H6=149.7259 C3-C5-H6=145.8197 C4-C5-H6=111.4149 Si2-C1-H7= 98.4846 C3-C1-H7= 68.3159 Si2-C3-H7= 77.9143 C1-H7-C4= 71.3956 Si2-C4-H7= 77.1556 C3-C4-H7= 99.1514 C1-C5-H7=109.1248 Si2-C5-H7= 99.2466 C3-C5-H7= 95.7057 C4-C5-H7=108.8393 C1-H7-H6= 67.4135 C3-H7-H6= 95.6471 C4-H7-H6= 67.4562 H6-C5-H7=106.4443 Si2-C1-H8= 80.1112 C1-C3-H8= 68.1044 Si2-C3-H8=100.9089 C1-C4-H8= 95.8156 Si2-C4-H8=102.2474 C3-C4-H8=109.403 C1-C5-H8= 99.0614 Si2-C5-H8= 79.3506 C3-H8-C5= 71.5718 C5-C4-H8=108.7402 C1-H6-H8= 75.1278 C3-H8-H6= 97.6219 H6-C4-H8= 90.5259 H6-C5-H8= 92.3867 H7-C1-H8= 73.4366 H7-C3-H8= 73.2539 H7-C4-H8=136.3619 H7-C5-H8=136.477 H7-H6-H8= 91.058 C1-C3-H9= 86.8353 Si2-C3-H9=128.5478 C1-C4-H9=145.8933 Si2-C4-H9=147.405 C3-C4-H9=111.3571 C1-C5-H9=136.1987 Si2-C5-H9= 96.858 C3-H9-C5= 70.4832 C5-C4-H9=111.3984 C1-H6-H9= 92.783 C3-H9-H6= 93.2738 H6-C4-H9= 98.4666 H6-C5-H9= 98.5178 C1-H7-H9= 97.3228 C3-H9-H7= 75.3544 H7-C4-H9= 92.4791 H7-C5-H9= 90.7602 H6-H7-H9= 73.8236 C1-H8-H9= 95.5532 C3-H8-H9= 67.2018 H8-C4-H9=106.2755 C5-H8-H9= 67.4725 H6-H8-H9= 73.9508 H7-H9-H8= 91.1689 C1-Si2-H10=103.2404 C1-C3-H10=115.6418 Si2-C3-H10=108.4977 C1-C4-H10= 93.6366 Si2-H10-C4= 71.4735 C4-C3-H10=110.4313 C1-C5-H10= 93.6094 C5-Si2-H10= 69.9875 C5-C3-H10=103.2896 C5-C4-H10=104.5618 H6-C4-H10=130.2105 H6-C5-H10=151.7295 C1-H7-H10= 84.3404 Si2-H10-H7= 69.5846 H7-C3-H10= 81.1934 H7-C4-H10= 83.5781 C5-H7-H10= 83.5308 H6-H7-H10=115.4154 H8-C3-H10=135.651 H8-C4-H10=134.2837 H8-C5-H10= 70.5258 Si2-H10-H9= 97.8888 H9-C3-H10= 88.5983 H9-C4-H10= 89.2479 C5-H9-H10= 80.0542 H6-H9-H10=104.6471 H7-H9-H10= 72.6311 H8-H9-H10= 92.3194 C1-Si2-H11=111.1376 C1-C3-H11=136.5206 Si2-C3-H11=115.1818 C1-C4-H11=102.4774 Si2-H11-C4= 69.3861 C4-C3-H11=112.1714 C5-Si2-H11= 82.1946 C5-C3-H11=143.2126 C5-C4-H11=134.0016 H6-C4-H11=156.9722 H7-C3-H11=160.2835 H7-C4-H11=126.2382 C1-H8-H11= 88.6903 Si2-H11-H8= 78.3357 H8-C3-H11= 89.2519 H8-C4-H11= 87.4803 C5-H8-H11= 98.2728 H6-H8-H11=124.3747 Si2-H11-H9= 89.4318 H9-C3-H11=104.7198 H9-C4-H11=104.1151 C5-H9-H11= 89.8883 H6-H9-H11=109.6121 H7-H9-H11= 98.2326 H9-H8-H11= 78.641 Si2-H10-H11= 72.5139 H10-C3-H11=106.5577 C4-H10-H11= 67.2622 C5-H10-H11= 90.6355 H7-H10-H11=111.9049 H8-H11-H10= 92.7063 H9-H10-H11= 78.365 C1-Si2-F12=109.9477 C1-C3-F12= 60.8405 C3-Si2-F12=109.6109 C4-C1-F12= 91.4215 C4-Si2-F12=124.4158 C4-C3-F12=119.2265 C5-C1-F12=105.9644 C5-Si2-F12=111.2474 C5-C3-F12= 83.9668 H6-C1-F12=132.6212 H7-C1-F12= 86.9399 H7-C3-F12= 75.566 H8-C1-F12=105.3155 H8-C3-F12=128.4995 H9-C3-F12=131.6607 C1-F12-H10= 73.6527 H10-Si2-F12= 85.0687 C3-H10-F12= 81.7485 C4-H10-F12=100.7728 C5-H10-F12= 77.3999 H7-H10-F12= 75.7372 H9-H10-F12=123.8225 H11-Si2-F12=117.0375 H11-C3-F12=123.5581 H11-H10-F12=101.1691 C1-Si2-C13=117.0404 C3-Si2-C13=117.33 C4-Si2-C13=126.4022 C5-Si2-C13=139.1754 H10-Si2-C13=129.815 H11-Si2-C13= 94.8986 C1-F12-C13= 68.6761 F12-Si2-C13=106.2726 C3-F12-C13= 68.896 H10-F12-C13= 88.4773 C1-Si2-C14=101.8696 C3-Si2-C14=145.442 C4-Si2-C14=143.661 C5-Si2-C14=134.118 H10-Si2-C14=154.3057 H11-Si2-C14=123.1007 F12-Si2-C14= 91.4735 Si2-C13-C14=115.7486 F12-C13-C14= 96.6974 C1-F12-H15= 87.0935 Si2-F12-H15= 77.1093 C3-F12-H15=111.2745 H10-F12-H15=131.0464 Si2-C13-H15=100.4355 F12-C13-H15= 73.4166 Si2-C14-H15= 91.1436 F12-H15-C14=100.1906 C13-C14-H15=111.3653 Si2-C13-H16=142.7902 F12-C13-H16=119.9461 Si2-C14-H16=148.871 C13-C14-H16=112.8265 F12-H15-H16=131.8653 C13-H15-H16= 67.9335 H15-C14-H16=107.0805 Si2-C13-H17=100.2647 F12-C13-H17= 95.2919 Si2-C14-H17= 91.2324 C13-C14-H17=111.8506 F12-H15-H17=100.1895 C13-H15-H17= 67.1733 H15-C14-H17=106.5887 C13-H17-H16= 67.7527 H16-C14-H17=106.762 H15-H17-H16= 60.526 C1-Si2-H18=141.5461 C3-Si2-H18=103.5938 C4-Si2-H18=126.2088 C5-Si2-H18=154.2522 H10-Si2-H18=108.5913 H11-Si2-H18= 81.6524 F12-Si2-H18= 93.9587 Si2-C13-H18=108.0048 F12-C13-H18= 90.6735 Si2-H18-C14= 78.0696 C14-C13-H18=109.5779 Si2-H18-H15= 77.8447 F12-H15-H18= 66.2112 H15-C13-H18= 95.7346 H15-C14-H18= 96.701 Si2-H18-H16=102.5559 H16-C13-H18= 94.092 H16-C14-H18= 96.3104 H16-H15-H18= 70.2656 Si2-H18-H17= 68.2775 H17-C13-H18=136.5326 H17-C14-H18=140.1355 H17-H15-H18= 90.7322 H17-H16-H18= 89.8768 C1-Si2-H19=103.4373 C3-Si2-H19=101.18 C4-Si2-H19=102.3975 C5-Si2-H19=116.5328 H10-Si2-H19=121.2493 H11-Si2-H19= 81.0572 F12-Si2-H19=130.8419 Si2-C13-H19=108.0604 F12-C13-H19=141.7409 Si2-H19-C14= 78.0641 C14-C13-H19=109.5868 Si2-H19-H15= 68.3307 F12-H15-H19= 76.5501 H15-C13-H19=136.6541 H15-C14-H19=139.6198 Si2-H19-H16=102.6912 H16-C13-H19= 93.7952 H16-C14-H19= 96.0057 H15-H16-H19= 89.7336 Si2-H19-H17= 77.6658 H17-C13-H19= 96.1111 H17-C14-H19= 97.4547 H15-H17-H19= 90.0012 H17-H16-H19= 70.348 Si2-H18-H19= 69.5937 H18-C13-H19=105.3435 C14-H19-H18= 66.4257 H15-H18-H19= 89.7075 H16-H19-H18= 70.0969 H17-H19-H18= 89.5586 Si2-C1-H20=114.2886 C3-C1-H20=139.0596 C3-Si2-H20=112.7768 C4-C1-H20=144.6005 C4-Si2-H20= 82.2899 C5-C1-H20=112.5234 Si2-H20-C5= 69.2481 C3-C5-H20=103.1465 C4-C5-H20=134.1823 H6-C1-H20=103.8665 Si2-H20-H6= 90.1763 C4-H6-H20= 90.1577 H6-C5-H20=103.282 H7-C1-H20= 90.2811 Si2-H20-H7= 76.5846 C3-H7-H20= 89.06 C4-H7-H20= 97.9746 H7-C5-H20= 88.108 H6-H7-H20= 77.8494 H8-C1-H20=160.1114 H8-C5-H20=125.877 H8-H6-H20= 98.2616 H9-C5-H20=157.5735 H9-H6-H20=109.9735 H9-H7-H20=123.8871 H10-Si2-H20=111.2396 H10-C5-H20=104.9838 H10-H7-H20=101.6587 H11-Si2-H20=131.4292 F12-C1-H20= 84.6413 F12-Si2-H20= 88.8727 C3-F12-H20= 78.2304 C5-H20-F12= 87.4317 H6-H20-F12=110.8668 H7-H20-F12= 80.2519 H10-F12-H20= 90.1741 C13-Si2-H20=117.5671 C13-F12-H20= 81.5798 C14-Si2-H20= 94.1008 H15-F12-H20= 85.6455 H18-Si2-H20=140.1647 H19-Si2-H20=113.526 Si2-C1-H21=109.7005 C3-C1-H21=112.8116 C3-Si2-H21=100.9306 C4-C1-H21=101.3235 C4-Si2-H21= 68.5508 C3-C4-H21= 93.273 C5-C1-H21=110.0964 Si2-H21-C5= 70.8617 C3-C5-H21= 92.1608 C4-C5-H21=102.8948 H6-C1-H21= 89.1356 Si2-H21-H6= 97.3944 C4-H6-H21= 78.4698 H6-C5-H21= 90.2655 H7-C1-H21=136.2195 H7-C4-H21= 71.3323 H7-C5-H21=134.9001 H7-H6-H21= 91.7361 H8-C1-H21= 79.0959 Si2-H21-H8= 71.7526 C3-H8-H21= 84.063 C4-H8-H21= 83.7229 H8-C5-H21= 82.2268 H8-H6-H21= 71.1547 H9-C4-H21=152.6785 H9-C5-H21=128.5939 H9-H6-H21=102.9523 H9-H8-H21=115.9113 H10-Si2-H21=116.6006 H10-C4-H21=109.8653 H10-C5-H21=108.7452 H11-Si2-H21=107.1256 H11-C4-H21=103.2054 H11-H8-H21=100.417 F12-C1-H21=133.5889 F12-Si2-H21=128.5852 C13-Si2-H21= 94.328 C14-Si2-H21= 85.2511 H18-Si2-H21=118.104 H19-Si2-H21= 79.1142 H20-C1-H21=106.7682 Si2-H21-H20= 71.573 C4-H21-H20= 91.9658 C5-H21-H20= 67.4194 H6-H21-H20= 77.596 H7-H20-H21= 92.2648 H8-H21-H20=113.4028 F12-H20-H21=100.4206 Dihedral angles: C4-C3-Si2-C1= 9.47 C5-C1-Si2-C3= 14.89 C4-C5-C1-Si2= -35.99 C3-C4-C5-C1= 46.64 C5-C4-C3-Si2= -32.06 H6-C1-Si2-C3= 3. C4-H6-C1-Si2= -10.41 C3-C4-H6-C1= 22.82 H6-C4-C3-Si2= -25.68 H6-C5-C1-Si2=-159.7 H6-C5-C3-C1= 120.49 H6-C5-C3-Si2= 131.71 H6-C5-C4-C1= 123.86 H6-C5-C4-Si2= 148.46 H6-C5-C4-C3= 170.5 H7-C1-Si2-C3= 43.41 C4-H7-C1-Si2= -63.95 C3-C4-H7-C1= 76.05 H7-C4-C3-Si2= -59.44 H7-C5-C1-Si2= 82.9 H7-C5-C3-C1=-108.7 H7-C5-C3-Si2= -97.48 H7-C5-C4-C1=-119.07 H7-C5-C4-Si2= -94.47 H7-C5-C4-C3= -72.42 H6-H7-C1-Si2=-136.61 H6-H7-C1-C3=-107.04 H6-H7-C3-Si2= 92.42 H6-H7-C4-C1= 72.6 H6-H7-C4-Si2= 111.98 H6-H7-C4-C3= 148.65 H7-C5-H6-C1= 119.01 H7-C5-H6-C4=-118.52 H8-C3-Si2-C1= 38.26 H8-C4-C1-Si2=-101.84 H8-C4-C3-C1= 94.16 H8-C4-C3-Si2= 87.07 H8-C5-C1-Si2= -63.45 C3-H8-C5-C1= 75.88 C5-H8-C3-Si2= -60.77 H8-C4-C5-C1= -72.89 H8-C4-C5-Si2= -97.48 H8-C4-C5-C3=-119.53 H8-H6-C1-Si2= -37.4 C3-H8-H6-C1= 49.55 H6-H8-C3-Si2= -64.46 H8-C4-H6-C1= -96.74 H8-C5-H6-C1=-100.73 H6-C5-H8-C3=-171.72 H8-C4-C5-H6= 50.97 H8-C3-C1-H7= 87.96 H8-C4-H7-C1= -54.99 H8-C4-H7-C3=-131.04 H8-C5-H7-C1= 127.39 H7-C5-H8-C3= -54.64 H8-C4-C5-H7= 168.04 H8-H6-H7-C1= 73.08 H7-H6-H8-C3= -14.55 H8-C4-H7-H6= 17.61 H8-C5-H7-H6=-111.95 H9-C3-Si2-C1= -4.58 H9-C4-C1-Si2= 127.4 H9-C4-C3-C1=-148.67 H9-C4-C3-Si2=-155.75 H9-C5-C1-Si2= -29.55 C3-H9-C5-C1= 22.7 C5-H9-C3-Si2= -5.36 H9-C4-C5-C1= 170.31 H9-C4-C5-Si2= 145.72 H9-C4-C5-C3= 123.67 H9-H6-C1-Si2= -0.95 C3-H9-H6-C1= -1.36 H6-H9-C3-Si2= 4.11 H9-C4-H6-C1= 156.72 H9-C5-H6-C1=-147.66 H6-C5-H9-C3= 156.79 H9-C4-C5-H6= -65.82 H9-H7-C1-Si2= -67.56 C3-H9-H7-C1= 49.66 H7-H9-C3-Si2= -32.35 H9-C4-H7-C1=-171.85 H9-C4-H7-C3= 112.1 H9-C5-H7-C1= 140.23 H7-C5-H9-C3= -96.46 H9-C4-C5-H7= 51.25 H9-H7-H6-C1=-105.33 H6-H7-H9-C3= 113.53 H9-C4-H7-H6= -99.25 H9-C5-H7-H6= -99.11 H9-H8-C1-Si2= 88.69 H9-H8-C3-C1=-107.01 H9-H8-C3-Si2=-133.43 H9-C4-H8-C1= 153.74 H9-C4-H8-C3=-120.34 H9-H8-C5-C1= 148.18 H9-H8-C5-Si2= 109.92 H9-H8-C5-C3= 72.3 H9-C4-H8-C5= 120.03 H9-H8-H6-C1= 113.1 H9-C4-H8-H6= 98.98 H9-H8-C5-H6= -99.42 H8-H9-H7-C1= -14.85 H7-H9-H8-C3= 73.34 H9-H8-C5-H7= 17.66 H9-H8-H6-H7= 49. H10-C3-Si2-C1=-108.09 C4-H10-Si2-C1= 35.93 H10-C3-C4-C1= 109.12 H10-C3-C4-Si2= 116.21 H10-Si2-C1-C5= -9.15 H10-C3-C5-C1= 116.95 H10-C3-C5-Si2= 105.73 H10-C4-C5-C1= 75.31 C5-C4-H10-Si2= -59.5 H10-C3-C4-C5= 84.15 H10-Si2-C1-H6= -21.04 H10-C3-C1-H6= -88.17 H10-C4-H6-C1= 60.49 H6-C4-H10-Si2= -70.96 H10-C3-C4-H6= 90.53 H10-C5-H6-C1=-151.9 H10-Si2-C5-H6=-149.72 H10-C3-C5-H6=-122.56 H10-C4-C5-H6=-160.83 H10-Si2-C1-H7= 19.37 H10-C3-C1-H7= -43.49 H10-C4-H7-C1= 99.19 H7-C4-H10-Si2= -78.85 H10-C3-C4-H7= 56.77 H10-H7-C5-C1= -88.68 H10-Si2-C5-H7= 62.31 H10-C3-C5-H7= 8.25 H10-C4-C5-H7= -43.76 H10-H7-H6-C1= -71.58 H6-H7-H10-Si2= 74.64 H10-C3-H7-H6=-156.38 H10-C4-H7-H6= 171.79 H10-H7-C5-H6= 150.66 H10-Si2-C1-H8= -52.05 H10-C3-H8-C1= 104.84 H10-C4-H8-C1=-100.86 H8-C4-H10-Si2= 76.31 H10-C3-C4-H8=-156.72 H10-C5-H8-C1= -90.64 H10-Si2-C5-H8= -73.49 H10-C3-H8-C5= 70.49 H10-C4-H8-C5=-134.57 H10-C3-H8-H6= 66.8 H10-C4-H8-H6=-155.62 H10-C5-H8-H6= 156.96 H10-H7-C1-H8= 60.91 H10-H7-C5-H8= 38.71 H10-H7-H6-H8= 1.5 H9-H10-Si2-C1= 32.05 H9-C4-H10-Si2=-171.43 H10-C3-C4-H9= -39.55 H10-H9-C5-C1= 48.42 C5-H9-H10-Si2= -31.89 H10-C3-H9-C5= 107.37 H10-C4-H9-C5= 105.36 H10-H9-H6-C1= 23.04 H6-H9-H10-Si2= -32.97 H10-C3-H9-H6= 116.83 H10-C4-H9-H6= 130.6 H10-H9-C5-H6=-177.49 H10-H9-H7-C1= 77.21 H7-H9-H10-Si2= -57.82 H10-C3-H9-H7= 80.37 H10-C4-H9-H7= 83.54 H10-H9-C5-H7= -70.74 H10-H9-H7-H6= 141.08 H10-H9-H8-C1= -61.48 H8-H9-H10-Si2= 32.68 H10-C3-H8-H9= -2.18 H10-C4-H9-H8=-136.35 H10-H9-H8-C5= -77.96 H10-H9-H8-H6=-105.02 H11-C3-Si2-C1= 132.62 H11-C4-C1-Si2= -13.15 H11-C3-C4-C1=-132.18 H11-C3-C4-Si2=-125.09 H11-Si2-C1-C5= 32.55 H11-C3-C5-C1= -99.45 H11-C3-C5-Si2=-110.68 H11-C4-C5-C1= 32.36 C5-C4-H11-Si2= -8.46 H11-C3-C4-C5=-157.15 H11-Si2-C1-H6= 20.66 H11-C3-C1-H6= 106.91 H11-C4-H6-C1= -11.95 H6-C4-H11-Si2= 20. H11-C3-C4-H6=-150.78 H11-Si2-C5-H6=-109.81 H11-C3-C5-H6= 21.04 H11-C4-C5-H6= 156.22 H11-Si2-C1-H7= 61.07 H11-C3-C1-H7= 151.58 H11-C4-H7-C1= 78.61 H7-C4-H11-Si2= -44.58 H11-C3-C4-H7= 175.47 H11-Si2-C5-H7= 102.22 H11-C3-C5-H7= 151.85 H11-C4-C5-H7= -86.7 H11-C3-H7-H6= -41.39 H11-C4-H7-H6= 151.21 H8-H11-Si2-C1= 12.33 H11-C3-H8-C1=-141.94 H11-C4-H8-C1=-102.29 H8-C4-H11-Si2= 105.4 H11-C3-C4-H8= -38.03 H11-H8-C5-C1= 74.19 C5-H8-H11-Si2= -38.64 H11-C3-H8-C5=-176.29 H11-C4-H8-C5=-136. H11-H8-H6-C1= 49.53 H6-H8-H11-Si2= -42.17 H11-C3-H8-H6=-179.98 H11-C4-H8-H6=-157.05 H11-H8-C5-H6=-173.41 H11-H8-C1-H7= -91.78 H11-H8-C5-H7= -56.33 H11-H8-H6-H7= -14.57 H9-H11-Si2-C1= -25.9 H9-C4-H11-Si2=-148.44 H11-C3-C4-H9= 79.15 H11-H9-C5-C1= 10.01 C5-H9-H11-Si2= 10.26 H11-C3-H9-C5=-145.87 H11-C4-H9-C5= 150.21 H11-H9-H6-C1= -18.01 H6-H9-H11-Si2= 25.28 H11-C3-H9-H6=-136.41 H11-C4-H9-H6= 175.45 H11-H9-C5-H6= 144.1 H11-H9-H7-C1= 46.85 H7-H9-H11-Si2= -14.7 H11-C3-H9-H7=-172.87 H11-C4-H9-H7= 128.39 H11-H9-C5-H7=-109.14 H11-H9-H7-H6= 110.71 H9-H8-H11-Si2=-103.55 H11-C3-H8-H9= 111.05 H11-C4-H9-H8= -91.5 H11-H8-H9-C5= 104.02 H11-H8-H9-H6= 131.07 H11-H8-H9-H7= 98.72 H11-H10-Si2-C1= 107.15 H11-C3-H10-Si2= 124.58 H11-H10-C4-C1=-103.72 H11-H10-C4-Si2= -78.28 H11-C3-H10-C4=-122.07 H11-H10-C5-C1= -75.48 H11-H10-Si2-C5= 101.77 H11-C3-H10-C5=-158.24 H11-H10-C4-C5=-137.77 H11-H10-C4-H6=-149.24 H11-H10-C5-H6= 78.51 H11-H10-H7-C1= -47.35 H11-C3-H10-H7=-161.4 H11-H10-C4-H7=-157.13 H11-H10-H7-C5= -4.66 H11-H10-H7-H6= 14.32 H10-H11-H8-C1= 58.22 H8-H11-H10-Si2= -76.12 H11-H10-C4-H8= -1.96 H10-H11-H8-C5= 27.2 H10-H11-H8-H6= 23.67 H8-H11-H10-H7= -17.51 H11-C3-H10-H9=-104.94 H11-H10-C4-H9= 110.29 H11-H10-H9-C5=-102.12 H11-H10-H9-H6=-103.2 H11-H10-H9-H7=-128.05 H10-H11-H8-H9= -37.71 F12-Si2-C3-C1= 113.83 F12-Si2-C1-C4=-119.38 F12-C3-C4-C1= 23.6 F12-Si2-C3-C4= 123.3 F12-Si2-C1-C5= -98.66 F12-C3-C5-C1= 42.44 F12-Si2-C3-C5= 104.69 F12-C1-C5-C4= -69.08 F12-Si2-C5-C4=-120.89 F12-C3-C4-C5= -1.37 F12-Si2-C1-H6=-110.55 F12-C3-C1-H6=-143.73 F12-C1-H6-C4= -52.91 F12-Si2-C4-H6= 89.92 F12-C3-C4-H6= 5.01 F12-C1-C5-H6= 167.21 F12-Si2-C5-H6= 134.15 F12-C3-C5-H6= 162.93 F12-Si2-C1-H7= -70.14 F12-C3-C1-H7= -99.06 F12-Si2-C3-H7= 82.05 F12-C1-H7-C4= -93.95 F12-Si2-C4-H7= 46.68 F12-C3-C4-H7= -28.75 F12-C1-C5-H7= 49.81 F12-Si2-C5-H7= -13.82 F12-C3-C5-H7= -66.26 F12-C1-H7-H6=-166.61 F12-C3-H7-H6= 125.44 F12-Si2-C1-H8=-141.56 F12-C3-H8-C1= -7.83 F12-Si2-C3-H8= 152.09 F12-C1-C4-H8=-129.41 F12-Si2-C4-H8=-178.07 F12-C3-C4-H8= 117.76 F12-C1-C5-H8= -96.54 F12-Si2-C5-H8=-149.62 F12-C3-H8-C5= -42.18 F12-C1-H6-H8= -79.9 F12-C3-H8-H6= -45.87 F12-Si2-C3-H9= 109.25 F12-C1-C4-H9= 99.84 F12-Si2-C4-H9= -27.4 F12-C3-C4-H9=-125.06 F12-C1-C5-H9= -62.64 F12-Si2-C5-H9=-105.72 F12-C3-H9-C5= 36.97 F12-C1-H6-H9= -43.46 F12-C3-H9-H6= 46.44 F12-C1-H7-H9= -97.57 F12-C3-H9-H7= 9.98 F12-C1-H8-H9= 68.68 F12-C3-H8-H9=-114.84 F12-H10-C3-C1= -47.81 F12-Si2-C3-H10= 5.74 F12-H10-C4-C1= -6.02 F12-Si2-H10-C4= 145.29 F12-H10-C3-C4=-116.5 H10-F12-C1-C5= 28.2 F12-Si2-H10-C5= 114.74 F12-H10-C3-C5= -80.33 F12-H10-C4-C5= -40.07 H10-F12-C1-H6= 36.19 F12-H10-C4-H6= -51.54 F12-H10-C5-H6= 179.81 F12-H10-H7-C1= 49.15 F12-Si2-H10-H7= 94.2 F12-H10-C3-H7= -77.17 F12-H10-C4-H7= -59.43 F12-H10-H7-C5= 91.84 F12-H10-H7-H6= 110.82 H10-F12-C1-H8= -22.35 F12-H10-C3-H8=-132.03 F12-H10-C4-H8= 95.74 F12-H10-C5-H8= 124.16 H9-H10-F12-C1= -9.24 F12-Si2-H10-H9= 141.41 F12-H10-C3-H9=-133.62 F12-H10-C4-H9=-152.01 F12-H10-H9-C5= -6.38 F12-H10-H9-H6= -7.46 F12-H10-H9-H7= -32.3 F12-H10-H9-H8= 58.2 F12-Si2-C3-H11=-113.56 F12-C1-C4-H11= -40.71 F12-Si2-H11-C4= 113.43 F12-C3-H11-C4=-154.56 F12-C1-H8-H11= -9.78 F12-Si2-H11-H8= 139.77 F12-C3-H11-H8=-137.6 F12-Si2-H11-H9= 101.54 F12-C3-H11-H9= 177.45 H11-H10-F12-C1= 74.14F12-Si2-H10-H11=-143.49 F12-H10-C3-H11= 121.44 F12-H10-H11-C4= -97.11 F12-H10-H11-H8= -96.48 F12-H10-H11-H9=-122.59 C13-Si2-C3-C1=-124.91 C13-Si2-C1-C4= 119.29 C13-Si2-C3-C4=-115.44 C13-Si2-C1-C5= 140.01 C13-Si2-C3-C5=-134.04 C13-Si2-C5-C4= 83.61 C13-Si2-C1-H6= 128.13 C13-Si2-C4-H6=-112.08 C13-Si2-C5-H6= -21.35 C13-Si2-C1-H7= 168.54 C13-Si2-C3-H7=-156.69 C13-Si2-C4-H7=-155.32 C13-Si2-C5-H7=-169.32 C13-Si2-C1-H8= 97.11 C13-Si2-C3-H8= -86.65 C13-Si2-C4-H8= -20.08 C13-Si2-C5-H8= 54.88 C13-Si2-C3-H9=-129.49 C13-Si2-C4-H9= 130.6 C13-Si2-C5-H9= 98.78 C13-Si2-C3-H10= 127. C13-Si2-H10-C4=-107.6 C13-Si2-H10-C5=-138.15 C13-Si2-H10-H7=-158.69 C13-Si2-H10-H9=-111.48 C13-Si2-C3-H11= 7.71 C13-Si2-H11-C4=-135.51 C13-Si2-H11-H8=-109.16 C13-Si2-H11-H9=-147.39C13-Si2-H10-H11= -36.38 C13-Si2-F12-C1= 127.57 C13-F12-C3-C1= -77.26 C13-Si2-F12-C3=-127.71 C13-F12-C1-C4= 90.24 C13-F12-C3-C4=-101.31 C13-F12-C1-C5= 123.07 C13-F12-C3-C5=-102.1 C13-F12-C1-H6= 131.05 C13-F12-C1-H7= 144.42 C13-F12-C3-H7=-123.14 C13-F12-C1-H8= 72.51 C13-F12-C3-H8= -68.94 C13-F12-C3-H9=-131.73C13-Si2-F12-H10=-130.12 C13-F12-H10-C3= -25.4 C13-F12-H10-C4= -62.75 C13-F12-H10-C5= -82.19 C13-F12-H10-H7=-104.07 C13-F12-H10-H9= -77.45 C13-F12-C3-H11= 51.57C13-F12-H10-H11= 5.94 C14-Si2-C3-C1=-121.74 C14-Si2-C1-C4= 144.64 C14-Si2-C3-C4=-112.27 C14-Si2-C1-C5= 165.36 C14-Si2-C3-C5=-130.87 C14-Si2-C5-C4= 124.56 C14-Si2-C1-H6= 153.47 C14-Si2-C4-H6= -79.8 C14-Si2-C5-H6= 19.6 C14-Si2-C1-H7=-166.12 C14-Si2-C3-H7=-153.52 C14-Si2-C4-H7=-123.04 C14-Si2-C5-H7=-128.37 C14-Si2-C1-H8= 122.46 C14-Si2-C3-H8= -83.48 C14-Si2-C4-H8= 12.2 C14-Si2-C5-H8= 95.83 C14-Si2-C3-H9=-126.32 C14-Si2-C4-H9= 162.88 C14-Si2-C5-H9= 139.73 C14-Si2-C3-H10= 130.17 C14-Si2-H10-C4=-131.59 C14-Si2-H10-C5=-162.14 C14-Si2-H10-H7= 177.32 C14-Si2-H10-H9=-135.47 C14-Si2-C3-H11= 10.87 C14-Si2-H11-C4=-135.03 C14-Si2-H11-H8=-108.69 C14-Si2-H11-H9=-146.91C14-Si2-H10-H11= -60.37 C14-Si2-F12-C1= 103.19 C14-Si2-F12-C3=-152.09C14-Si2-F12-H10=-154.49 C14-C13-Si2-C1= 62.41 C14-C13-Si2-C3= 176.2 C14-C13-Si2-C4= 137.96 C14-C13-Si2-C5= 95.44C14-C13-Si2-H10=-158.1 C14-C13-Si2-H11= 179.16 C14-C13-F12-C1= 96.07C14-C13-Si2-F12= -60.82 C14-C13-F12-C3= 159.27 C14-C13-F12-H10= 169.1 H15-F12-Si2-C1=-102.04 H15-F12-C3-C1= -72.38 H15-F12-Si2-C3= 153.25 H15-F12-C1-C4= 129.81 H15-F12-Si2-C4=-172.77 H15-F12-C3-C4= -96.43 H15-F12-C1-C5= 162.64 H15-F12-Si2-C5=-138.06 H15-F12-C3-C5= -97.23 H15-F12-C1-H6= 170.63 H15-F12-C1-H7=-176.01 H15-F12-C3-H7=-118.26 H15-F12-C1-H8= 112.09 H15-F12-C3-H8= -64.06 H15-F12-C3-H9=-126.86H15-F12-Si2-H10= 155.65 H15-F12-H10-C3= -28.21 H15-F12-H10-C4= -65.55 H15-F12-H10-C5= -85. H15-F12-H10-H7=-106.87 H15-F12-H10-H9= -80.25H15-F12-Si2-H11= 129.94 H15-F12-C3-H11= 56.45 H15-F12-H10-H11= 3.14 H15-C13-Si2-C1= 86.04 H15-C13-Si2-C3=-160.17 H15-C13-Si2-C4= 161.59 H15-C13-Si2-C5= 119.07H15-C13-Si2-H10=-134.47 H15-C13-Si2-H11=-157.21 H15-C13-F12-C1= 110.09H15-C13-Si2-F12= -37.19 H15-C13-F12-C3= 173.29H15-C13-F12-H10=-176.88 H15-C14-Si2-C1= 107.49 H15-C14-Si2-C3=-132.25 H15-C14-Si2-C4= 168.28 H15-C14-Si2-C5= 118.74 H15-C14-Si2-H10= -84.93H15-C14-Si2-H11=-127.28 C14-H15-F12-C1= -40.32 H15-C14-Si2-F12= -3.26 C14-H15-F12-C3= 14.12C14-H15-F12-H10= 24.98 H15-C14-C13-Si2= 59.93H15-C14-C13-F12= 30.64 H16-C13-Si2-C1= 62.13 H16-C13-Si2-C3= 175.91 H16-C13-Si2-C4= 137.68 H16-C13-Si2-C5= 95.15 H16-C13-Si2-H10=-158.39H16-C13-Si2-H11= 178.88 H16-C13-F12-C1= 110.76 H16-C13-Si2-F12= -61.1 H16-C13-F12-C3= 173.96H16-C13-F12-H10=-176.21 H16-C14-Si2-C1=-125.55 H16-C14-Si2-C3= -5.28 H16-C14-Si2-C4= -64.76 H16-C14-Si2-C5=-114.29H16-C14-Si2-H10= 42.04H16-C14-Si2-H11= -0.32 H16-C14-Si2-F12= 123.71H16-C14-C13-Si2=-179.62H16-C14-C13-F12= 151.1 H16-H15-F12-C1= -62.16H16-H15-F12-Si2= -25.09 H16-H15-F12-C3= -7.72 H16-H15-F12-H10= 3.14H16-H15-C13-Si2=-160.26H16-H15-C13-F12= 179.2 H16-C14-H15-F12=-152.6 H16-C14-H15-C13=-123.78 H17-C13-Si2-C1= 39.08 H17-C13-Si2-C3= 152.87 H17-C13-Si2-C4= 114.64 H17-C13-Si2-C5= 72.11 H17-C13-Si2-H10= 178.57H17-C13-Si2-H11= 155.83 H17-C13-F12-C1= 68.99 H17-C13-Si2-F12= -84.15 H17-C13-F12-C3= 132.18H17-C13-F12-H10= 142.02 H17-C14-Si2-C1= 0.86 H17-C14-Si2-C3= 121.13 H17-C14-Si2-C4= 61.66 H17-C14-Si2-C5= 12.12H17-C14-Si2-H10= 168.45H17-C14-Si2-H11= 126.1 H17-C14-Si2-F12=-109.88H17-C14-C13-Si2= -59.23H17-C14-C13-F12= -88.51 H17-H15-F12-C1= -2.94H17-H15-F12-Si2= 34.12 H17-H15-F12-C3= 51.5 H17-H15-F12-H10= 62.36H17-H15-C13-Si2= -94.26H17-H15-C13-F12=-114.8 H17-C14-H15-F12= 93.42H17-C14-H15-C13= 122.25H16-H17-C13-Si2= 160.93 H16-H17-C13-F12= 127.16H17-C14-H16-C13=-123.26H16-H17-H15-F12=-132.65 H16-H17-H15-C13= -76.71H17-C14-H16-H15= 113.86 H18-Si2-C3-C1=-146.88 H18-Si2-C1-C4= 115.51 H18-Si2-C3-C4=-137.41 H18-Si2-C1-C5= 136.23 H18-Si2-C3-C5=-156.01 H18-Si2-C5-C4= 46.72 H18-Si2-C1-H6= 124.34 H18-Si2-C4-H6=-142.83 H18-Si2-C5-H6= -58.24 H18-Si2-C1-H7= 164.75 H18-Si2-C3-H7=-178.66 H18-Si2-C4-H7= 173.94 H18-Si2-C5-H7= 153.79 H18-Si2-C1-H8= 93.33 H18-Si2-C3-H8=-108.61 H18-Si2-C4-H8= -50.82 H18-Si2-C5-H8= 17.99 H18-Si2-C3-H9=-151.45 H18-Si2-C4-H9= 99.85 H18-Si2-C5-H9= 61.89 H18-Si2-C3-H10= 105.04 H18-Si2-H10-C4=-122.19 H18-Si2-H10-C5=-152.73 H18-Si2-H10-H7=-173.28 H18-Si2-H10-H9=-126.06 H18-Si2-C3-H11= -14.26 H18-Si2-H11-C4=-156.38 H18-Si2-H11-H8=-130.03 H18-Si2-H11-H9=-168.26H18-Si2-H10-H11= -50.96 H18-Si2-F12-C1= 149.34 H18-Si2-F12-C3=-105.95H18-Si2-F12-H10=-108.35 H18-C13-Si2-C1=-174.36 H18-C13-Si2-C3= -60.58 H18-C13-Si2-C4= -98.81 H18-C13-Si2-C5=-141.34 H18-C13-Si2-H10= -34.87H18-C13-Si2-H11= -57.61 H18-C13-F12-C1=-154.13 H18-C13-Si2-F12= 62.41 H18-C13-F12-C3= -90.93H18-C13-F12-H10= -81.1 C14-H18-Si2-C1= 41.33 C14-H18-Si2-C3= 160.48 C14-H18-Si2-C4= 132.93 C14-H18-Si2-C5= 103.32C14-H18-Si2-H10=-174.36C14-H18-Si2-H11= 154.99 C14-H18-Si2-F12= -88.24H18-C13-C14-Si2=-122.4 H15-H18-Si2-C1= 66.57 H15-H18-Si2-C3=-174.27 H15-H18-Si2-C4= 158.17 H15-H18-Si2-C5= 128.56 H15-H18-Si2-H10=-149.12H15-H18-Si2-H11=-179.77 H18-H15-F12-C1= -89.21 H15-H18-Si2-F12= -63. H18-H15-F12-C3= -34.77H18-H15-F12-H10= -23.92 H18-C13-H15-F12= -88.99H15-C14-H18-Si2= 86.81H18-C14-H15-F12= -53.87 H18-C13-C14-H15= -62.47 H16-H18-Si2-C1= 34.86 H16-H18-Si2-C3= 154.02 H16-H18-Si2-C4= 126.46 H16-H18-Si2-C5= 96.86H16-H18-Si2-H10= 179.17 H16-H18-Si2-H11= 148.52H16-H18-Si2-F12= -94.71H16-C14-H18-Si2=-165.1 H18-C13-C14-H16= 57.98H16-H15-H18-Si2=-127.05H18-C13-H15-H16= 90.21 H18-C14-H16-H15= -99.02 H17-H18-Si2-C1= 32.61 H17-H18-Si2-C3= 151.76 H17-H18-Si2-C4= 124.2 H17-H18-Si2-C5= 94.6 H17-H18-Si2-H10= 176.91 H17-H18-Si2-H11= 146.27H17-H18-Si2-F12= -96.97H17-C14-H18-Si2= -39.29 H18-C13-C14-H17= 178.38H17-H15-H18-Si2= -68.97H18-C13-H15-H17= 156.2 H18-C14-H17-H15= 123.14H17-H16-H18-Si2= -3.72H18-C13-H17-H16= 30.56 H18-C14-H17-H16=-122.67H18-H15-H17-H16= -66.71 H19-Si2-C3-C1=-105.09 H19-Si2-C1-C4= 97.3 H19-Si2-C3-C4= -95.62 H19-Si2-C1-C5= 118.02 H19-Si2-C3-C5=-114.22 H19-Si2-C5-C4= 71.04 H19-Si2-C1-H6= 106.13 H19-Si2-C4-H6=-105.87 H19-Si2-C5-H6= -33.92 H19-Si2-C1-H7= 146.54 H19-Si2-C3-H7=-136.87 H19-Si2-C4-H7=-149.11 H19-Si2-C5-H7= 178.11 H19-Si2-C1-H8= 75.12 H19-Si2-C3-H8= -66.83 H19-Si2-C4-H8= -13.86 H19-Si2-C5-H8= 42.31 H19-Si2-C3-H9=-109.66 H19-Si2-C4-H9= 136.81 H19-Si2-C5-H9= 86.21 H19-Si2-C3-H10= 146.83 H19-Si2-H10-C4= -79.03 H19-Si2-H10-C5=-109.58 H19-Si2-H10-H7=-130.13 H19-Si2-H10-H9= -82.91 H19-Si2-C3-H11= 27.53 H19-Si2-H11-C4=-115.05 H19-Si2-H11-H8= -88.7 H19-Si2-H11-H9=-126.93H19-Si2-H10-H11= -7.81 H19-Si2-F12-C1= 129.83 H19-Si2-F12-C3=-125.46H19-Si2-F12-H10=-127.86 H19-C13-Si2-C1= -60.87 H19-C13-Si2-C3= 52.92 H19-C13-Si2-C4= 14.68 H19-C13-Si2-C5= -27.84 H19-C13-Si2-H10= 78.62H19-C13-Si2-H11= 55.88 H19-C13-F12-C1= -37.88 H19-C13-Si2-F12= 175.9 H19-C13-F12-C3= 25.32H19-C13-F12-H10= 35.15 C14-H19-Si2-C1= 93.65 C14-H19-Si2-C3=-166.97 C14-H19-Si2-C4= 158.83 C14-H19-Si2-C5= 126.82C14-H19-Si2-H10=-151.49C14-H19-Si2-H11=-156.61 C14-H19-Si2-F12= -38.43H19-C13-C14-Si2= 122.48 H15-H19-Si2-C1= 102.67 H15-H19-Si2-C3=-157.96 H15-H19-Si2-C4= 167.85 H15-H19-Si2-C5= 135.83 H15-H19-Si2-H10=-142.47H15-H19-Si2-H11=-147.59 H19-H15-F12-C1= -54.24 H15-H19-Si2-F12= -29.41 H19-H15-F12-C3= 0.2 H19-H15-F12-H10= 11.06 H19-C13-H15-F12= 151.41H15-C14-H19-Si2= 40.34H19-C14-H15-F12= -30.58 H19-C13-C14-H15=-177.6 H16-H19-Si2-C1= 99.86 H16-H19-Si2-C3=-160.77 H16-H19-Si2-C4= 165.04 H16-H19-Si2-C5= 133.02H16-H19-Si2-H10=-145.28 H16-H19-Si2-H11=-150.41H16-H19-Si2-F12= -32.23H16-C14-H19-Si2= 165.76 H19-C13-C14-H16= -57.14H15-H16-H19-Si2= 4.62H19-H16-H15-F12= 9.33 H19-C13-H15-H16= -29.38H19-C14-H16-H15=-146.47 H17-H19-Si2-C1= 68.52 H17-H19-Si2-C3= 167.9 H17-H19-Si2-C4= 133.7 H17-H19-Si2-C5= 101.69 H17-H19-Si2-H10=-176.62H17-H19-Si2-H11= 178.26H17-H19-Si2-F12= -63.56 H17-C14-H19-Si2= -86.4 H19-C13-C14-H17= 63.25H15-H17-H19-Si2= 69.37 H19-H17-H15-F12= -66.09H19-C13-H15-H17= 36.61H19-C14-H17-H15= 147.2 H17-H16-H19-Si2= -52.37H19-C13-H17-H16= -89.43H19-C14-H17-H16= -98.6 H19-H16-H17-H15= 102.04 H19-H18-Si2-C1= -27.7 H19-H18-Si2-C3= 91.45 H19-H18-Si2-C4= 63.89 H19-H18-Si2-C5= 34.29H19-H18-Si2-H10= 116.6 H19-H18-Si2-H11= 85.96H19-H18-Si2-F12=-157.27H19-C13-H18-Si2=-115.29 C14-H19-H18-Si2= 85.51H19-C13-H18-C14= 117.81H19-H18-H15-F12= 101.02 H19-C13-H18-H15= 141.76H18-H19-C14-H15= -32.37H16-H19-H18-Si2= 112.6 H19-C13-H18-H16= 95.07H18-H19-C14-H16= 93.05H19-H18-H15-H16= -57.88 H17-H19-H18-Si2= 76.99H19-C13-H18-H17= 116.74H18-H19-C14-H17=-159.12 H19-H18-H15-H17= 0.2 H18-H19-H16-H17=-114.84 H20-C1-Si2-C3= 137.59 H20-C1-C4-Si2=-110.31 H20-C1-C4-C3=-103.16 H20-Si2-C3-C4= 26. H20-C1-C5-Si2=-123.86 H20-C1-C5-C3=-134.95 H20-C5-C3-Si2= -8.09 H20-C1-C5-C4=-159.85 C4-C5-H20-Si2= -13.12 H20-C5-C4-C3= 34.01 H6-H20-Si2-C3= -19.54 H20-C1-H6-C4=-148.44 C4-H6-H20-Si2= 6.65 H20-H6-C4-C3= 10.91 H20-C1-C5-H6= 76.44 H6-C5-H20-Si2=-151.93 H20-C5-H6-C4= 149.52 H20-C1-H7-C3=-144.19 H7-H20-Si2-C3= 18.14 H20-C1-H7-C4=-178.57 C4-H7-H20-Si2= -42.2 H20-H7-C4-C3= 75.41 H20-C1-C5-H7= -40.96 H7-C5-H20-Si2= 101.62 H20-C5-H7-C3=-103.03 H20-C5-H7-C4=-136.51 H20-C1-H7-H6= 108.77 H6-H7-H20-Si2=-106.98 H20-H7-H6-C4= 104.07 H20-C5-H7-H6= 103.29 H20-C1-C3-H8= 151.19 H20-Si2-C3-H8= 54.79 H20-C1-C4-H8= 147.85 H20-Si2-C4-H8= 98.63 H20-C1-C5-H8= 172.69 H8-C5-H20-Si2= -49.01 H20-C5-H8-C3= 79.98 H20-C5-C4-H8= -85.52 H20-C1-H6-H8=-175.44 H8-H6-H20-Si2= -18.38 H20-H6-H8-C3= 47.73 H20-H6-C4-H8=-108.64 H20-C5-H8-H6=-108.3 H20-H7-C3-H8= -90.73 H20-H7-C4-H8= -55.63 H20-H7-H6-H8= 98.77 H20-C1-C3-H9= 106.66 H20-Si2-C3-H9= 11.96 H20-C1-C4-H9= 17.1 H20-Si2-C4-H9=-110.69 H20-C1-C5-H9=-153.41 H9-C5-H20-Si2= 14.21 H20-C5-H9-C3= -9.58 H20-C5-C4-H9= 157.68 H20-C1-H6-H9=-138.99 H9-H6-H20-Si2= 21.38 H20-H6-H9-C3= -17.32 H20-H6-C4-H9= 144.81 H20-C5-H9-H6=-166.37 H20-C1-H7-H9= 177.82 H9-H7-H20-Si2= -46.18 H20-H7-H9-C3= 50.84 H20-H7-C4-H9=-172.5 H20-C5-H9-H7= 86.88 H20-H7-H9-H6= -62.69 H20-C1-H8-H9= -49.51 H20-C5-H8-H9= 152.28 H20-H6-H8-H9= 111.29 H20-H7-H9-H8= -13.67 H20-C1-Si2-H10= 113.55 H20-C1-C3-H10= 19.74 H20-Si2-C3-H10= -91.55 H20-C1-C4-H10= -76.94 H20-Si2-H10-C4= 58.42 H20-C1-C5-H10=-116.47 H10-Si2-H20-C5= -35.33 H20-C5-C3-H10= 97.63 H20-C5-C4-H10= 62.68 H10-Si2-H20-H6= -46.12 H20-H6-C4-H10= 48.59 H20-C1-H7-H10=-130.67 H10-Si2-H20-H7= -8.44 H20-H7-C3-H10= 125.92 H20-H7-C4-H10= 98.54 H20-C5-H7-H10=-106.05 H20-Si2-H10-H9= 54.55 H20-C5-H9-H10= 16.14 H20-H6-H9-H10= 7.07 H20-H7-H9-H10= 78.39 H20-C1-Si2-H11= 155.24 H20-C1-C3-H11=-145.18 H20-Si2-C3-H11= 149.15 H20-C1-C4-H11=-123.45 H20-Si2-H11-C4= -1.47 H11-Si2-H20-C5= 6.49 H20-C5-C3-H11=-118.77 H20-C5-C4-H11= 19.73 H11-Si2-H20-H6= -4.29 H20-H6-C4-H11= -23.85 H11-Si2-H20-H7= 33.38 H20-H7-C3-H11=-119.08 H20-H7-C4-H11= 77.97 H20-C1-H8-H11=-127.97 H20-Si2-H11-H8= 24.88 H20-C5-H8-H11= 78.29 H20-H6-H8-H11= 47.72 H20-Si2-H11-H9= -13.35 H20-C5-H9-H11= -22.26 H20-H6-H9-H11= -33.97 H20-H7-H9-H11= 48.02H20-Si2-H10-H11= 129.65 H20-C5-H10-H11=-100.43 H20-H7-H10-H11= -67.63 H20-C1-Si2-F12= 24.04 H20-C1-C3-F12= -35.82 H20-Si2-F12-C3= 113.83 H20-F12-C3-C4= -15.89 F12-Si2-H20-C5=-119.6 H20-C5-C3-F12= 23.12 F12-H20-C5-C4= -41.48 F12-Si2-H20-H6=-130.38 H6-H20-F12-C3= 19.32 F12-H20-H6-C4= -19.77 F12-H20-C5-H6= 179.71 F12-Si2-H20-H7= -92.71 H20-H7-C3-F12= 47.75 F12-H20-H7-C4= -75.79 F12-H20-C5-H7= 73.25 F12-H20-H7-H6=-140.57 H20-F12-C3-H8= 16.48 F12-H20-C5-H8= -77.38 F12-H20-H6-H8= -44.8 H20-F12-C3-H9= -46.32 F12-H20-C5-H9= -14.15 F12-H20-H6-H9= -5.04 F12-H20-H7-H9= -79.77 H20-C1-F12-H10= 140.12H20-Si2-F12-H10= 111.43 H20-F12-H10-C3= 56.17 H20-F12-H10-C4= 18.83 H20-C5-H10-F12= 0.88 H10-F12-H20-H6= 0.95 H20-H7-H10-F12= 28.87 H20-F12-H10-H9= 4.12 H20-F12-C3-H11= 136.99 H20-F12-H10-H11= 87.51 H20-C1-Si2-C13= -97.29 C13-Si2-H20-C5= 132.59 C13-Si2-H20-H6= 121.81 C13-Si2-H20-H7= 159.48 H20-C1-F12-C13=-125.01 H20-Si2-C13-F12= 97.43 C13-F12-H20-C5= 89.26 C13-F12-H20-H6= 89.38 C13-F12-H20-H7= 115.13 H20-C1-Si2-C14= -71.95 C14-Si2-H20-C5= 149.01 C14-Si2-H20-H6= 138.22 C14-Si2-H20-H7= 175.89H20-Si2-C13-C14= 36.61 H20-F12-C13-C14= 78.7 H20-C1-F12-H15= -85.44H20-Si2-F12-H15= -92.92 H15-F12-H20-C5= 132. H15-F12-H20-H6= 132.12 H15-F12-H20-H7= 157.87 H20-Si2-C13-H15= 60.24H20-F12-C13-H15= 92.72H20-Si2-C14-H15= 85.72 H20-F12-H15-C14= -61.45H20-Si2-C13-H16= 36.32H20-F12-C13-H16= 93.39 H20-Si2-C14-H16=-147.32H20-F12-H15-H16= -83.29H20-Si2-C13-H17= 13.28 H20-F12-C13-H17= 51.61H20-Si2-C14-H17= -20.9 H20-F12-H15-H17= -24.08 H20-C1-Si2-H18=-101.07 H18-Si2-H20-C5= 145.57 H18-Si2-H20-H6= 134.79 H18-Si2-H20-H7= 172.46H20-Si2-C13-H18= 159.84H20-F12-C13-H18=-171.5 H20-Si2-H18-C14= 4.75H20-Si2-H18-H15= 29.99H20-F12-H15-H18=-110.35 H20-Si2-H18-H16= -1.72H20-Si2-H18-H17= -3.98 H20-C1-Si2-H19=-119.29 H19-Si2-H20-C5= 105.59 H19-Si2-H20-H6= 94.8 H19-Si2-H20-H7= 132.48 H20-Si2-C13-H19= -86.67H20-F12-C13-H19= -55.25H20-Si2-H19-C14= 71.93 H20-Si2-H19-H15= 80.95H20-F12-H15-H19= -75.37H20-Si2-H19-H16= 78.14 H20-Si2-H19-H17= 46.8 H20-Si2-H18-H19= -64.28 H21-C1-Si2-C3=-102.56 H21-C1-C4-Si2= 107.53 H21-C1-C4-C3= 114.68 H21-Si2-C3-C4= -14.7 H21-C1-C5-Si2= 117.17 H21-C1-C5-C3= 106.08 C5-H21-Si2-C3= 40.61 H21-C1-C5-C4= 81.18 C4-C5-H21-Si2= -62.47 H21-C5-C4-C3= 75.06 H6-H21-Si2-C3= 38.14 H21-C1-H6-C4= 104.49 C4-H6-H21-Si2= -35.36 H21-H6-C4-C3= 48.95 H21-C1-C5-H6= -42.52 H6-C5-H21-Si2=-174.53 H21-C5-H6-C4= 103.98 H21-C1-H7-C3= 100.84 H21-Si2-C3-H7= -55.95 H21-C1-H7-C4= 66.46 H21-Si2-C4-H7= -76.21 H21-C4-H7-C3= -90.38 H21-C1-C5-H7=-159.93 H7-C5-H21-Si2= 71.63 H21-C5-H7-C3= -98.8 H21-C5-H7-C4=-132.29 H21-C1-H7-H6= -6.19 H7-H6-H21-Si2= 29.04 H21-H6-H7-C3= -60.22 H21-H6-H7-C4= -76.47 H21-C5-H7-H6= 107.51 H21-C1-C3-H8= -44.55 H21-Si2-C3-H8= 14.09 H21-C1-C4-H8= 5.69 H21-Si2-C4-H8= 59.03 H21-H8-C4-C3= -88.06 H21-C1-C5-H8= 53.72 H8-C5-H21-Si2= -82.16 H21-C5-H8-C3= 98.33 H21-C5-C4-H8= -44.47 H21-C1-H6-H8= 77.5 H8-H6-H21-Si2= -61.48 H21-H6-H8-C3= 76.92 H21-H6-C4-H8= -70.61 H21-C5-H8-H6= -89.94 H21-H8-C3-H7= 61.62 H21-H8-C4-H7= 39.79 H21-C1-C3-H9= -89.08 H21-Si2-C3-H9= -28.75 H21-C1-C4-H9=-125.06 H21-Si2-C4-H9=-150.29 H21-C4-H9-C3=-152.93 H21-C1-C5-H9= 87.62 H9-C5-H21-Si2= -73.39 H21-C5-H9-C3= 59.58 H21-C5-C4-H9=-161.27 H21-C1-H6-H9= 113.94 H9-H6-H21-Si2= -36.57 H21-H6-H9-C3= 23.35 H21-H6-C4-H9=-177.15 H21-C5-H9-H6= -97.21 H21-C1-H7-H9= 62.85 H21-C4-H9-H7= -52.11 H21-C5-H9-H7= 156.04 H21-H6-H7-H9=-103.42 H21-C1-H8-H9=-158.85 H9-H8-H21-Si2= 70.6 H21-H8-H9-C3= -70.8 H21-H8-C4-H9= 151.6 H21-C5-H8-H9= 170.64 H21-H6-H8-H9= 140.48 H21-H8-H9-H7= 2.55 H21-C1-Si2-H10=-126.6 H21-C1-C3-H10=-176. H21-Si2-C3-H10=-132.26 H21-C1-C4-H10= 140.9 H21-Si2-H10-C4= 14.22 H21-C4-C3-H10= 128.38 H21-C1-C5-H10= 124.56 H10-Si2-H21-C5= 20.41 H21-C5-C3-H10= 143.78 H21-C5-C4-H10= 103.73 H10-Si2-H21-H6= 17.94 H21-H6-C4-H10= 86.62 H21-C1-H7-H10= 114.36 H21-Si2-H10-H7= -36.87 H21-C4-H10-H7= 67.47 H21-C5-H7-H10=-101.82 H21-H6-H7-H10= -69.68 H10-Si2-H21-H8= -31.23 H21-H8-C3-H10= 119.17 H21-H8-C4-H10=-102.99 H21-Si2-H10-H9= 10.35 H21-C4-H10-H9= 160.05 H21-C5-H9-H10= 85.3 H21-H6-H9-H10= 47.75 H21-H8-H9-H10= -70.11 H21-C1-Si2-H11= -84.9 H21-C1-C3-H11= 19.07 H21-Si2-C3-H11= 108.44 H21-C1-C4-H11= 94.39 H21-Si2-H11-C4= -39.44 H21-C4-C3-H11=-112.92 H11-Si2-H21-C5= 63.04 H21-C5-C3-H11= -72.62 H21-C5-C4-H11= 60.78 H11-Si2-H21-H6= 60.57 H21-H6-C4-H11= 14.18 H21-C1-H8-H11= 122.7 H21-Si2-H11-H8= -13.09 H21-H8-C3-H11=-127.6 H21-H8-C4-H11=-104.43 H21-C5-H8-H11= 96.65 H21-H6-H8-H11= 76.91 H21-Si2-H11-H9= -51.32 H21-C4-H11-H9=-179.77 H21-C5-H9-H11= 46.89 H21-H6-H9-H11= 6.7 H21-H8-H11-H9= 114.6 H21-Si2-H10-H11= 85.45 H21-C4-H10-H11= -89.66 H21-C5-H10-H11= -51.39 H21-H8-H11-H10= 76.89 H21-C1-Si2-F12= 143.89 H21-C1-C3-F12= 128.44 H21-Si2-F12-C3= 122.81 H21-C4-C3-F12= 42.86 F12-Si2-H21-C5= -85.65 H21-C5-C3-F12= 69.27 F12-Si2-H21-H6= -88.12 F12-Si2-H21-H8=-137.29 H21-H8-C3-F12= 6.51 H21-C1-F12-H10=-111.77 H21-Si2-F12-H10= 120.41 H21-C4-H10-F12= 8.05 H21-C5-H10-F12= 49.92 H21-C1-Si2-C13= 22.56 C13-Si2-H21-C5= 159.52 C13-Si2-H21-H6= 157.05 C13-Si2-H21-H8= 107.88 H21-C1-F12-C13= -16.91H21-Si2-C13-F12= 132.35 H21-C1-Si2-C14= 47.91 C14-Si2-H21-C5=-173.74 C14-Si2-H21-H6=-176.21 C14-Si2-H21-H8= 134.62H21-Si2-C13-C14= 71.53 H21-C1-F12-H15= 22.67 H21-Si2-F12-H15= -83.95H21-Si2-C13-H15= 95.16H21-Si2-C14-H15= 125.35 H21-Si2-C13-H16= 71.25H21-Si2-C14-H16=-107.69H21-Si2-C13-H17= 48.2 H21-Si2-C14-H17= 18.72 H21-C1-Si2-H18= 18.78 H18-Si2-H21-C5= 152.6 H18-Si2-H21-H6= 150.13 H18-Si2-H21-H8= 100.96H21-Si2-C13-H18=-165.24 H21-Si2-H18-C14= 49.98H21-Si2-H18-H15= 75.22H21-Si2-H18-H16= 43.51 H21-Si2-H18-H17= 41.25 H21-C1-Si2-H19= 0.57 H19-Si2-H21-C5= 140.04 H19-Si2-H21-H6= 137.57 H19-Si2-H21-H8= 88.4 H21-Si2-C13-H19= -51.75 H21-Si2-H19-C14= 93.89H21-Si2-H19-H15= 102.91H21-Si2-H19-H16= 100.09 H21-Si2-H19-H17= 68.76H21-Si2-H18-H19= -19.06 H21-C1-H20-Si2=-121.48 H20-H21-Si2-C3= 112.38 H20-H21-Si2-C4= 103.73 H20-H21-C4-C3= -77.69 H21-C1-H20-C5= 120.89 H20-H21-C5-Si2= -77.41 H20-H21-C5-C3=-106.04 H20-H21-C5-C4=-139.87 H21-C1-H20-H6= 93.33 H20-H21-H6-C4=-104.57 H20-H21-C5-H6= 108.07 H21-C1-H20-H7= 139.07 H7-H20-H21-Si2= -74.53 H21-H20-H7-C3= 55.6 H21-H20-H7-C4= 24.4 H20-H21-C5-H7= -5.78 H21-H20-H7-H6= -40.38 H20-H21-H8-C3= -50.13 H20-H21-H8-C4= -7.54 H20-H21-C5-H8=-159.56 H20-H21-H6-H8=-130.7 H8-H21-H20-H7= -14.78 H20-H21-C4-H9= 77.19 H20-H21-C5-H9=-150.79 H20-H21-H6-H9=-105.78 H21-H20-H7-H9= 20.42 H20-H21-H8-H9= 10.95H20-H21-Si2-H10= 92.18 H20-H21-C4-H10= -54.8 H20-H21-C5-H10= -93.24 H21-H20-H7-H10= 73.44 H20-H21-Si2-H11= 134.81 H20-H21-C4-H11=-103.3 H20-H21-H8-H11= -71.39 H21-C1-H20-F12=-134.03H20-H21-Si2-F12= -13.88 H21-H20-F12-C3= -45.46 F12-H20-H21-C4= 62.95 F12-H20-H21-C5= 82.34 F12-H20-H21-H6= 108.22 F12-H20-H21-H8= 65.72H21-H20-F12-H10= -63.83H20-H21-Si2-C13=-128.7 H21-H20-F12-C13= 24.6 H20-H21-Si2-C14=-101.97H21-H20-F12-H15= 67.34 H20-H21-Si2-H18=-135.63H20-H21-Si2-H19=-148.18 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= -0.4285 Y= -1.2259 Z= 1.3565 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= -0.4097 Y= -1.2134 Z= 1.3366 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= -0.4044 Y= -1.2159 Z= 1.3264 ================================================== Resonance Analysis ================================================== Thresholds ---------- 1-2 Fermi resonances: - Maximum Frequency difference (cm^-1) : 200.000 - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 2-2 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 1-1 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 Fermi resonances ---------------- I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff. 9 21 21 187.686 -233.632 1.760 9 16 16 13.837 -108.788 206.521 9 15 16 12.654 -21.519 1.653 9 14 14 4.194 -110.198 7805.981 10 15 15 7.315 -33.274 12.235 10 15 17 15.814 -41.618 11.852 10 14 14 0.037 -3.933 17967.665 11 16 17 12.390 19.053 1.083 11 15 15 2.707 -47.153 973.186 11 15 17 11.207 -93.480 847.689 11 14 16 0.251 -1.071 1.299 11 14 15 -0.931 5.586 18.827 12 17 17 12.656 63.770 31.866 12 15 15 -4.343 52.929 374.198 12 15 17 4.156 -25.549 92.716 12 15 16 -3.161 -10.927 7.054 13 17 17 11.930 69.349 53.213 13 15 15 -5.069 58.676 355.392 13 15 17 3.430 -26.218 182.929 13 15 16 -3.887 -13.774 9.577 13 14 17 -0.208 1.800 18.123 15 41 42 0.421 3.329 25.754 16 20 57 0.088 -1.050 27.959 17 31 48 0.753 5.130 25.292 18 38 46 -0.103 -2.989 1138.387 23 39 47 -0.941 -3.663 3.381 25 32 51 0.190 -1.471 10.668 29 46 46 0.023 -5.825 391554.462 29 37 52 -3.121 7.621 1.735 35 43 51 2.944 -14.301 25.625 36 44 52 -2.707 7.535 2.539 42 48 50 0.161 -5.779 4204.738 44 46 55 -4.951 10.208 1.397 33 Active Fermi resonances over 33 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 1 1 7 7 99.63957 -11.804 1 1 4 4 25.93917 -38.838 3 3 5 5 47.37806 -11.110 5 5 11 11 88.73465 -45.929 5 5 10 10 79.52002 -16.731 5 5 6 6 9.77562 -69.793 6 6 11 11 78.95902 -31.579 6 6 10 10 69.74440 -19.862 6 6 8 8 50.29798 -13.769 7 7 13 13 65.76937 -51.266 7 7 12 12 64.31683 -64.373 10 10 11 11 9.21462 -39.458 11 11 13 13 15.55354 -23.290 11 11 12 12 14.10099 -17.480 12 12 13 13 1.45254 -64.737 14 14 16 16 9.64245 -45.063 14 14 15 15 7.27729 -11.497 15 15 17 17 16.99934 -14.653 18 18 20 20 10.94194 -11.087 18 18 19 19 4.81184 -13.331 22 22 23 23 11.53046 -13.146 26 26 27 27 22.29880 -10.237 22 Active 2-2 Darling-Dennison resonances over 22 (1-1) I J Freq. Diff. Darl. Denn. 1 9 66.16328 -32.181 1 7 49.81979 -28.444 2 6 31.69599 11.070 2 5 26.80818 -25.455 3 8 53.72583 -30.078 3 6 28.57684 -11.040 3 5 23.68903 -30.321 4 13 69.73489 -16.885 4 12 69.00861 17.146 4 7 36.85020 11.352 5 13 52.14409 18.728 5 12 51.41782 16.311 5 11 44.36732 29.937 6 11 39.47951 -18.604 6 10 34.87220 -10.501 6 8 25.14899 13.071 7 9 16.34349 15.120 8 13 22.10729 25.046 8 12 21.38102 22.423 10 11 4.60731 95.904 11 13 7.77677 40.038 11 12 7.05050 41.817 12 13 0.72627 20.534 14 15 3.63864 -10.481 15 16 1.18258 -17.186 18 19 2.40592 6.643 32 35 52.90212 19.645 32 34 45.51120 13.895 42 44 17.55357 10.424 50 53 71.57859 12.240 50 52 21.93566 15.015 50 51 19.59210 -16.562 51 54 88.30270 103.748 51 52 2.34356 -5.870 52 54 85.95914 -12.531 52 53 49.64293 -10.417 53 55 89.62577 22.748 53 54 36.31621 26.169 54 56 93.84519 -65.096 54 55 53.30956 12.524 55 57 61.05767 -12.146 56 57 20.52204 16.775 42 Active 1-1 Darling-Dennison resonances over 42 ================================================== Anharmonic X Matrix ================================================== PT2 model: Deperturbed VPT2 (DVPT2) Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) Coriolis contributions to X Matrix (in cm^-1) --------------------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.282844D-03 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.142064D-04 0.111998D-04 0.000000D+00 0.000000D+00 6 0.000000D+00 0.112889D-04 0.213175D-04 0.000000D+00 0.205499D-04 7 0.155130D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.156627D-03 0.000000D+00 0.115552D-04 9 0.108405D-03 0.000000D+00 0.000000D+00 0.682761D-04 0.000000D+00 10 0.000000D+00 0.111589D-03 0.196025D-05 0.000000D+00 0.328459D-04 11 0.000000D+00 0.313229D-04 0.000000D+00 0.000000D+00 0.321198D-04 12 0.000000D+00 0.000000D+00 0.264042D-05 0.118951D-05 0.252341D-04 13 0.000000D+00 0.332694D-05 0.351653D-05 0.109922D-05 0.302463D-04 14 0.422724D-01 0.218703D-03 0.128740D-03 0.573405D-01 0.456336D-03 15 0.674686D-02 0.554442D-02 0.810649D-02 0.183047D-02 0.578635D-01 16 0.983377D-01 0.145242D-02 0.122293D-03 0.754010D-01 0.267722D-02 17 0.112966D-04 0.105184D-02 0.313279D-02 0.344560D-04 0.527827D-01 18 0.153565D-02 0.313111D-01 0.555511D-01 0.618286D-03 0.118789D-02 19 0.130789D-02 0.159920D-01 0.126182D+00 0.811287D-03 0.335347D-02 20 0.219658D-02 0.110747D+00 0.546823D-03 0.120317D-02 0.135409D-02 21 0.842747D-01 0.159975D-03 0.153363D-03 0.483037D-01 0.162627D-04 22 0.295450D-04 0.248637D-02 0.284325D-02 0.183518D-04 0.779508D-02 23 0.115150D-04 0.341404D-02 0.450839D-02 0.169249D-03 0.501994D-01 24 0.116788D-03 0.104921D-01 0.513447D-02 0.154662D-03 0.256028D-02 25 0.360990D-04 0.113769D-01 0.918261D-02 0.188418D-03 0.369524D-01 26 0.491118D-02 0.165083D-03 0.244202D-03 0.262563D-02 0.629413D-03 27 0.505291D-02 0.417480D-04 0.108018D-03 0.215276D-01 0.761809D-03 28 0.820244D-04 0.409004D-02 0.804710D-02 0.408414D-04 0.620360D-02 29 0.516557D-04 0.297326D-01 0.390891D-01 0.644140D-05 0.260872D-03 30 0.260318D-03 0.381967D-01 0.240575D-01 0.439338D-03 0.113570D-01 31 0.113299D-02 0.725430D-02 0.862825D-02 0.947815D-03 0.801436D-02 32 0.149071D-01 0.402415D-03 0.173239D-03 0.628269D-02 0.968062D-03 33 0.388742D-02 0.163746D-03 0.190246D-03 0.159658D-02 0.142736D-02 34 0.201654D-01 0.799469D-03 0.292017D-03 0.151109D-01 0.545757D-03 35 0.146971D-01 0.649435D-03 0.305353D-03 0.134914D-01 0.143460D-02 36 0.680200D-03 0.737645D-02 0.858200D-02 0.854623D-03 0.251733D-02 37 0.755181D-03 0.826032D-02 0.617437D-02 0.551756D-03 0.221115D-02 38 0.166857D-02 0.427098D-03 0.981651D-03 0.251866D-02 0.111701D-02 39 0.175031D-03 0.656783D-02 0.187886D-02 0.169469D-03 0.491566D-02 40 0.107331D-02 0.653722D-02 0.500082D-02 0.151947D-02 0.106785D-01 41 0.118816D-02 0.144160D-01 0.125399D-02 0.204749D-02 0.911895D-02 42 0.306520D-03 0.786198D-02 0.899779D-02 0.512428D-03 0.340332D-02 43 0.954138D-02 0.974575D-02 0.828186D-03 0.189546D-01 0.204340D-02 44 0.970638D-03 0.202490D-02 0.787303D-02 0.236052D-02 0.111327D-02 45 0.327967D-02 0.101966D-01 0.288679D-03 0.110036D-01 0.342920D-02 46 0.794650D-03 0.563948D-02 0.715031D-02 0.108084D-02 0.135144D-02 47 0.410958D-04 0.760753D-02 0.510513D-02 0.681773D-04 0.125503D-01 48 0.225338D-02 0.220513D-02 0.172048D-02 0.310488D-02 0.767937D-03 49 0.171854D-02 0.493035D-03 0.845585D-03 0.600892D-03 0.103381D-03 50 0.276238D-03 0.222665D-01 0.370071D-02 0.563873D-03 0.330550D-02 51 0.126178D-01 0.360066D-02 0.891185D-03 0.132513D-01 0.111434D-02 52 0.145289D-03 0.627484D-02 0.980924D-02 0.842495D-04 0.790310D-02 53 0.518052D-02 0.169019D-02 0.115652D-02 0.176065D-02 0.207165D-02 54 0.168098D-01 0.286274D-02 0.276635D-03 0.350584D-01 0.807501D-03 55 0.457589D-02 0.182304D-02 0.559560D-02 0.328424D-02 0.258781D-02 56 0.136396D-01 0.118737D-01 0.779180D-02 0.290504D-01 0.424100D-03 57 0.131624D-01 0.103285D-01 0.605752D-02 0.196562D-01 0.607331D-03 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.275524D-05 0.000000D+00 0.000000D+00 9 0.000000D+00 0.990229D-05 0.000000D+00 0.000000D+00 10 0.139357D-04 0.139507D-05 0.000000D+00 0.000000D+00 0.000000D+00 11 0.611108D-04 0.103611D-05 0.000000D+00 0.000000D+00 0.301689D-05 12 0.301616D-04 0.963961D-04 0.214209D-05 0.118555D-05 0.000000D+00 13 0.359348D-04 0.710952D-04 0.366929D-05 0.000000D+00 0.176003D-05 14 0.354518D-03 0.150407D-02 0.122163D-04 0.237576D-02 0.220594D-04 15 0.399932D-01 0.595298D-03 0.187403D-02 0.888242D-04 0.100436D-02 16 0.165083D-02 0.518808D-02 0.821782D-04 0.123829D-02 0.274049D-04 17 0.454809D-01 0.972478D-05 0.280450D-02 0.167718D-04 0.760400D-03 18 0.594220D-04 0.100499D+00 0.830854D-02 0.662812D-03 0.545028D-02 19 0.409147D-03 0.355821D-01 0.160235D-01 0.221129D-03 0.529380D-02 20 0.708328D-04 0.608633D-01 0.526290D-03 0.173679D-03 0.180061D-01 21 0.924349D-05 0.202332D-02 0.143860D-04 0.754928D-03 0.292976D-05 22 0.103447D-01 0.273880D-04 0.373105D-02 0.321576D-04 0.106376D-02 23 0.452982D-01 0.163135D-03 0.448038D-02 0.100967D-04 0.230653D-02 24 0.243809D-01 0.785893D-03 0.855848D-02 0.192172D-03 0.120268D-01 25 0.615413D-02 0.137369D-02 0.720890D-02 0.490383D-03 0.634566D-02 26 0.124397D-02 0.542703D-01 0.366170D-03 0.129796D-01 0.314943D-03 27 0.158995D-03 0.223735D-01 0.159490D-03 0.210429D-01 0.469804D-03 28 0.260861D-02 0.390310D-04 0.225697D-01 0.108617D-03 0.113067D-01 29 0.215314D-03 0.866490D-05 0.159265D-01 0.276641D-04 0.605015D-02 30 0.119293D-01 0.790640D-04 0.127968D-01 0.123601D-03 0.179946D-01 31 0.115583D-01 0.391819D-03 0.226934D-01 0.274524D-02 0.230024D-01 32 0.101756D-02 0.355274D-02 0.871731D-03 0.278258D-01 0.287585D-02 33 0.260030D-02 0.117995D-02 0.222131D-03 0.732162D-02 0.163619D-03 34 0.598300D-03 0.165494D-01 0.820814D-03 0.203280D-01 0.160354D-02 35 0.765067D-03 0.654009D-02 0.162104D-02 0.308972D-01 0.314199D-02 36 0.566639D-02 0.458093D-03 0.630850D-02 0.909028D-03 0.111182D-01 37 0.863204D-02 0.434469D-03 0.264804D-01 0.872805D-03 0.531362D-01 38 0.984963D-02 0.621366D-03 0.741243D-02 0.263487D-02 0.210189D-01 39 0.159005D-02 0.235160D-04 0.599210D-02 0.522468D-03 0.439584D-03 40 0.347734D-03 0.471425D-04 0.187157D-01 0.432194D-02 0.249506D-01 41 0.109492D-02 0.113214D-03 0.220534D-01 0.176949D-02 0.386207D-01 42 0.158235D-01 0.745120D-03 0.514256D-01 0.556721D-03 0.992946D-02 43 0.379932D-02 0.292720D-02 0.168246D-03 0.140053D-01 0.230204D-01 44 0.166534D-01 0.570324D-03 0.482361D-01 0.261586D-02 0.193068D-01 45 0.371432D-02 0.348723D-02 0.225364D-02 0.102997D-01 0.439249D-01 46 0.956062D-02 0.941643D-03 0.400053D-01 0.283883D-02 0.155709D-01 47 0.851111D-02 0.662145D-04 0.224871D-01 0.824281D-04 0.595944D-02 48 0.855021D-03 0.298707D-03 0.558746D-02 0.677554D-02 0.206767D-02 49 0.122776D-02 0.142240D-02 0.285945D-03 0.120187D-01 0.659188D-03 50 0.230751D-03 0.285788D-03 0.162160D-01 0.165529D-02 0.122317D+00 51 0.707822D-04 0.364303D-02 0.477482D-02 0.201956D+00 0.798918D-02 52 0.108259D-02 0.198844D-03 0.123137D+00 0.510810D-03 0.106049D-01 53 0.673336D-02 0.915178D-03 0.265817D-02 0.826978D-01 0.115783D-02 54 0.572298D-03 0.704763D-02 0.797613D-02 0.479942D+00 0.104190D-01 55 0.809365D-02 0.495727D-02 0.271620D-01 0.541674D-01 0.677900D-03 56 0.713691D-02 0.288303D-02 0.323599D-01 0.166039D+00 0.452330D-01 57 0.163612D-01 0.918500D-02 0.301139D-01 0.547748D-01 0.222674D-01 11 12 13 14 15 11 0.000000D+00 12 0.188495D-05 0.000000D+00 13 0.241069D-05 0.000000D+00 0.000000D+00 14 0.387565D-04 0.800785D-03 0.662593D-03 0.000000D+00 15 0.461073D-02 0.406389D-02 0.497964D-02 0.511074D-03 0.000000D+00 16 0.185719D-03 0.177213D-03 0.467515D-03 0.119959D-01 0.123884D-03 17 0.400144D-02 0.752656D-02 0.976015D-02 0.115409D-04 0.345082D-04 18 0.298977D-02 0.254278D-02 0.685396D-03 0.755215D-04 0.540743D-05 19 0.102176D-02 0.210648D-03 0.353278D-02 0.161918D-04 0.670179D-04 20 0.923803D-02 0.582213D-03 0.214486D-03 0.108063D-03 0.269142D-04 21 0.747119D-05 0.329106D-03 0.210470D-03 0.282700D-01 0.148737D-02 22 0.210914D-01 0.619940D-01 0.792133D-01 0.230469D-04 0.450912D-03 23 0.129253D-01 0.824315D-02 0.103424D-01 0.366969D-03 0.292989D-01 24 0.271144D-01 0.666440D-02 0.138803D-01 0.135874D-04 0.650913D-02 25 0.122709D-01 0.114335D-01 0.664895D-02 0.730740D-03 0.224045D-01 26 0.415441D-03 0.122440D-01 0.142879D-01 0.524829D-02 0.100910D-02 27 0.419646D-03 0.322674D-01 0.275356D-01 0.499472D-02 0.645828D-03 28 0.283547D-01 0.837644D-02 0.851220D-02 0.333199D-04 0.317036D-03 29 0.137296D-01 0.142233D-02 0.130363D-02 0.596139D-04 0.284368D-02 30 0.943272D-02 0.764682D-03 0.921134D-03 0.314324D-03 0.153216D-01 31 0.409189D-01 0.140034D-01 0.263117D-02 0.108170D-02 0.927526D-02 32 0.887062D-03 0.370577D-02 0.200846D-02 0.101782D-01 0.222191D-02 33 0.179009D-02 0.197740D-02 0.867182D-03 0.307005D-02 0.998838D-03 34 0.296090D-02 0.128898D-01 0.132689D-01 0.729633D-02 0.630668D-03 35 0.271073D-02 0.121387D-01 0.108026D-01 0.124706D-01 0.134635D-02 36 0.528091D-02 0.131538D-02 0.445100D-02 0.276959D-03 0.172817D-02 37 0.179956D-01 0.393827D-02 0.370750D-02 0.264695D-03 0.311933D-03 38 0.453969D-01 0.460186D-02 0.137626D-01 0.565589D-03 0.600435D-03 39 0.619375D-02 0.473661D-03 0.162777D-02 0.298631D-03 0.172450D-02 40 0.841133D-03 0.259583D-02 0.168740D-02 0.147446D-02 0.126282D-02 41 0.159372D-02 0.575645D-02 0.885594D-03 0.509069D-03 0.877260D-03 42 0.147969D-01 0.201691D-02 0.307442D-02 0.326669D-03 0.122253D-02 43 0.603584D-02 0.564708D-01 0.586763D-01 0.238941D-02 0.130630D-04 44 0.202590D-02 0.132598D-01 0.128354D-01 0.805463D-03 0.363025D-03 45 0.167593D-01 0.555939D-01 0.297617D-01 0.301169D-02 0.522889D-03 46 0.150486D-01 0.117209D-02 0.206372D-03 0.164144D-02 0.138473D-02 47 0.537397D-01 0.111870D-01 0.933660D-02 0.851322D-04 0.174822D-03 48 0.964316D-03 0.615279D-02 0.369781D-02 0.407955D-02 0.470894D-03 49 0.177308D-03 0.723477D-02 0.447244D-02 0.206349D-02 0.475971D-03 50 0.320374D-01 0.787936D-02 0.104455D-01 0.388297D-03 0.108190D-03 51 0.229980D-02 0.425598D-01 0.239866D-01 0.477753D-02 0.386837D-03 52 0.171240D-01 0.817051D-02 0.533673D-02 0.439257D-04 0.403256D-03 53 0.201530D-01 0.131757D-01 0.138101D-01 0.937431D-02 0.794562D-04 54 0.312647D-02 0.299202D-01 0.441914D-01 0.224230D-01 0.218496D-02 55 0.993575D-02 0.282785D-03 0.517393D-01 0.169783D-01 0.155174D-02 56 0.567679D-02 0.101256D+00 0.998379D-01 0.163064D-01 0.203530D-02 57 0.706671D-02 0.618149D-01 0.901854D-01 0.135034D-01 0.745627D-03 16 17 18 19 20 16 0.000000D+00 17 0.214560D-05 0.000000D+00 18 0.124469D-04 0.452518D-05 0.000000D+00 19 0.304082D-04 0.404747D-03 0.348733D-05 0.000000D+00 20 0.296310D-04 0.129083D-03 0.704970D-05 0.505426D-05 0.000000D+00 21 0.328403D-01 0.174022D-04 0.193999D-05 0.242149D-05 0.404255D-04 22 0.274000D-04 0.376079D-01 0.650006D-03 0.149538D-03 0.611588D-03 23 0.143123D-02 0.240227D-01 0.159479D-03 0.188555D-02 0.893018D-03 24 0.360718D-03 0.127926D-01 0.107846D-02 0.823822D-02 0.404402D-02 25 0.826132D-03 0.676232D-02 0.438087D-02 0.405590D-02 0.644756D-02 26 0.186776D-02 0.985476D-03 0.204779D-01 0.604174D-02 0.136331D-01 27 0.624880D-02 0.201314D-03 0.721917D-02 0.196229D-02 0.292345D-02 28 0.673673D-04 0.230715D-03 0.685893D-02 0.208214D-02 0.548601D-02 29 0.933676D-04 0.190377D-02 0.194771D-02 0.194019D-01 0.638684D-02 30 0.600697D-03 0.639280D-02 0.114085D-01 0.675724D-02 0.115123D-01 31 0.190379D-02 0.568495D-02 0.488167D-03 0.102619D-01 0.447540D-02 32 0.747118D-02 0.664804D-03 0.125978D-02 0.846771D-03 0.119742D-02 33 0.257086D-02 0.211879D-02 0.367933D-03 0.697258D-04 0.500581D-03 34 0.670049D-02 0.149057D-03 0.519996D-02 0.370590D-02 0.298434D-02 35 0.610318D-02 0.215418D-03 0.647051D-02 0.285345D-02 0.269807D-02 36 0.227893D-03 0.257729D-02 0.924656D-03 0.746181D-02 0.373319D-02 37 0.259434D-03 0.163940D-02 0.838283D-02 0.112119D-02 0.672344D-02 38 0.109617D-02 0.264873D-02 0.343921D-03 0.905480D-03 0.569623D-03 39 0.122893D-03 0.413935D-03 0.136081D-02 0.646201D-04 0.150892D-02 40 0.892326D-03 0.157722D-03 0.625112D-03 0.160756D-02 0.194056D-03 41 0.539951D-03 0.261523D-03 0.446477D-03 0.135922D-02 0.207346D-02 42 0.860152D-04 0.747691D-03 0.169299D-02 0.101604D-02 0.647678D-03 43 0.373640D-02 0.263239D-03 0.368022D-03 0.104297D-03 0.122823D-02 44 0.578949D-03 0.545117D-03 0.412847D-03 0.218486D-03 0.569572D-03 45 0.183286D-02 0.757124D-03 0.937633D-03 0.938480D-03 0.833057D-03 46 0.430963D-03 0.175452D-03 0.101929D-02 0.241992D-03 0.263378D-03 47 0.319066D-04 0.852604D-03 0.517648D-04 0.522780D-04 0.103703D-03 48 0.107344D-02 0.223888D-03 0.135486D-04 0.178895D-03 0.399452D-03 49 0.323177D-03 0.435548D-03 0.732519D-04 0.471395D-03 0.602611D-04 50 0.216179D-03 0.251834D-03 0.966149D-04 0.396019D-03 0.142902D-03 51 0.116807D-01 0.899344D-05 0.140596D-04 0.184804D-03 0.273816D-04 52 0.601428D-04 0.153906D-03 0.921565D-04 0.826684D-03 0.731620D-03 53 0.250148D-02 0.763089D-03 0.144677D-02 0.144317D-03 0.623634D-03 54 0.193943D-01 0.462625D-04 0.137214D-02 0.363348D-03 0.127547D-02 55 0.857178D-03 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0.421965D-02 0.192891D-03 0.203791D-02 0.914528D-03 49 0.112932D-02 0.111576D-02 0.869980D-04 0.996062D-03 0.135287D-03 50 0.112613D-03 0.454886D-03 0.360221D-02 0.107329D-02 0.127014D-02 51 0.152630D-02 0.678385D-04 0.172832D-02 0.147893D-03 0.224704D-03 52 0.713625D-04 0.365924D-03 0.907540D-02 0.114858D-02 0.237282D-02 53 0.239183D-02 0.585618D-02 0.639225D-02 0.532236D-02 0.362364D-02 54 0.174661D-01 0.332279D-01 0.165313D-02 0.431912D-03 0.933756D-03 55 0.204695D-02 0.191467D-01 0.719986D-02 0.516099D-02 0.501808D-02 56 0.195252D-01 0.243180D-01 0.892608D-02 0.384134D-02 0.441626D-02 57 0.111455D-01 0.304707D-02 0.109146D-01 0.109497D-01 0.494263D-02 31 32 33 34 35 31 0.000000D+00 32 0.180497D-02 0.000000D+00 33 0.299361D-03 0.361126D-03 0.000000D+00 34 0.938002D-03 0.635293D-02 0.334183D-03 0.000000D+00 35 0.447925D-03 0.904374D-02 0.212360D-02 0.253110D-02 0.000000D+00 36 0.157594D-03 0.248152D-02 0.136422D-01 0.219628D-03 0.331434D-04 37 0.759981D-02 0.641668D-03 0.274568D-02 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0.642973D-02 0.267899D-01 0.437520D-02 0.217475D-03 53 0.168775D-02 0.220283D-01 0.172753D-01 0.131252D-02 0.156772D-01 54 0.201644D-02 0.274251D-01 0.171111D-01 0.176912D-01 0.360496D-02 55 0.243447D-02 0.127483D-01 0.381551D-01 0.182197D-01 0.227470D-01 56 0.236255D-02 0.983213D-01 0.529053D-01 0.407041D-01 0.483467D-01 57 0.113197D-02 0.125766D+00 0.726216D-01 0.724393D-01 0.719907D-01 36 37 38 39 40 36 0.000000D+00 37 0.237282D-02 0.000000D+00 38 0.232978D-02 0.103544D-01 0.000000D+00 39 0.998935D-02 0.773983D-04 0.610692D-02 0.000000D+00 40 0.268998D-02 0.395426D-02 0.163414D-01 0.411930D-02 0.000000D+00 41 0.687629D-03 0.423780D-02 0.886450D-02 0.519745D-03 0.122466D-01 42 0.572506D-02 0.711037D-03 0.940447D-02 0.621346D-02 0.523985D-02 43 0.963755D-03 0.123415D-02 0.104777D-02 0.725421D-03 0.413660D-02 44 0.142048D-03 0.637616D-03 0.378160D-02 0.522336D-02 0.185020D-01 45 0.152774D-03 0.353348D-02 0.127398D-02 0.151003D-02 0.109247D-01 46 0.868085D-02 0.174835D-03 0.467456D-02 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0.209814D-02 0.749007D-02 0.958750D-02 0.000000D+00 51 0.258082D-02 0.215145D-02 0.960146D-02 0.659700D-02 0.378682D-02 52 0.389848D-03 0.122413D-02 0.875492D-02 0.204874D-02 0.341891D-02 53 0.212481D-02 0.859061D-02 0.256653D-01 0.185057D-02 0.262924D-02 54 0.187167D-02 0.788963D-04 0.305037D-02 0.506817D-02 0.376146D-02 55 0.275796D-02 0.163111D-01 0.247601D-01 0.803447D-02 0.402697D-02 56 0.545811D-01 0.174833D-01 0.154654D-01 0.505408D-01 0.184078D-03 57 0.108484D-01 0.714900D-01 0.339137D-01 0.125843D-01 0.674208D-03 51 52 53 54 55 51 0.000000D+00 52 0.695749D-02 0.000000D+00 53 0.698943D-02 0.268245D-02 0.000000D+00 54 0.240183D-02 0.562124D-02 0.655434D-02 0.000000D+00 55 0.386249D-03 0.402309D-02 0.126220D-01 0.355859D-02 0.000000D+00 56 0.133307D-02 0.260717D-02 0.776924D-02 0.900947D-02 0.857039D-02 57 0.147581D-02 0.166993D-01 0.985687D-02 0.116707D-01 0.663434D-01 56 57 56 0.000000D+00 57 0.179905D-01 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) 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0.566292D+00 0.222751D+00 0.122189D+01 0.118556D+01 0.839394D+00 49 0.155276D+01 0.870709D-01 0.104404D+01 0.508656D+00 0.645227D+00 50 0.444425D+00 0.861360D+01 0.468607D+01 0.547157D+01 0.161253D+02 51 0.223395D+02 0.345197D+00 0.697312D+01 0.340421D+01 0.566089D+01 52 0.199748D+00 0.454550D+01 0.828723D+01 0.152804D+02 0.261193D+01 53 0.105264D+02 0.549005D+01 0.329960D+00 0.697984D+00 0.242351D+00 54 0.592096D+02 0.835963D+00 0.608847D+01 0.318316D+01 0.538538D+01 55 0.697452D+01 0.193202D+01 0.400051D+01 0.538790D+01 0.176627D+01 56 0.216164D+02 0.603602D+01 0.199247D+02 0.125382D+02 0.163452D+02 57 0.643249D+01 0.945773D+01 0.108112D+02 0.812145D+01 0.991084D+01 21 22 23 24 25 21 0.328934D+01 22 0.000000D+00 0.427051D+01 23 0.000000D+00 0.105340D+02 0.343180D+01 24 0.312358D-01 0.455075D+01 0.561660D+01 0.170231D+01 25 0.112376D+00 0.237052D+01 0.719649D+01 0.383136D+01 0.227519D+01 26 0.276560D+01 0.138593D+00 0.362304D+00 0.558817D+00 0.956073D+00 27 0.488642D+01 0.117348D+00 0.206983D+00 0.321813D+00 0.650773D+00 28 0.000000D+00 0.107821D+01 0.110233D+01 0.439222D+01 0.266171D+01 29 0.316806D-01 0.107674D+01 0.121812D+01 0.247662D+01 0.531478D+01 30 0.764939D-01 0.221573D+01 0.890641D+01 0.604918D+01 0.117837D+02 31 0.734810D+00 0.101724D+02 0.595829D+01 0.810811D+01 0.559190D+01 32 0.919856D+01 0.728586D+00 0.332958D+00 0.582606D+00 0.546587D+00 33 0.245590D+01 0.142607D+01 0.569520D-01 0.100854D+00 0.811206D+00 34 0.928356D+01 0.440271D+00 0.295952D+00 0.432231D+00 0.470655D+00 35 0.962272D+01 0.747825D+00 0.357532D+00 0.565132D+00 0.885689D+00 36 0.356843D+00 0.152145D+01 0.258875D+01 0.212196D+01 0.243500D+01 37 0.440928D+00 0.451381D+01 0.474533D+01 0.760688D+01 0.535490D+01 38 0.984047D+00 0.585809D+01 0.446498D+01 0.223467D+01 0.256776D+01 39 0.146740D+00 0.226704D+01 0.135446D+01 0.697280D+00 0.208608D+01 40 0.116078D+01 0.119714D+01 0.599123D+00 0.127778D+01 0.146671D+01 41 0.831264D+00 0.159604D+01 0.782110D+00 0.122830D+01 0.200516D+01 42 0.238534D+00 0.106880D+01 0.990858D+00 0.146679D+01 0.304011D+01 43 0.597086D+01 0.485246D+00 0.435040D+00 0.135542D+01 0.103336D+01 44 0.896681D+00 0.183481D+01 0.185529D+01 0.175877D+01 0.278920D+01 45 0.369971D+01 0.501749D+00 0.827253D+00 0.202803D+01 0.165979D+01 46 0.106696D+01 0.848398D+00 0.125614D+01 0.176552D+01 0.252203D+01 47 0.000000D+00 0.302042D+01 0.402299D+01 0.244107D+01 0.292926D+01 48 0.287340D+01 0.159745D+00 0.512888D+00 0.334804D+00 0.701103D+00 49 0.154638D+01 0.000000D+00 0.252025D+00 0.285071D+00 0.338144D+00 50 0.298657D+00 0.282125D+01 0.263893D+01 0.372430D+01 0.234865D+01 51 0.109809D+02 0.191251D+00 0.173456D+00 0.582374D+00 0.722784D+00 52 0.000000D+00 0.159362D+01 0.128020D+01 0.229211D+01 0.325504D+01 53 0.478618D+01 0.250071D+01 0.180802D+01 0.138410D+01 0.141388D+01 54 0.223086D+02 0.586953D+00 0.419766D+00 0.819230D+00 0.108950D+01 55 0.639394D+01 0.301943D+01 0.184455D+01 0.141594D+01 0.205525D+01 56 0.161502D+02 0.385981D+01 0.335797D+01 0.328194D+01 0.172665D+01 57 0.144511D+02 0.575941D+01 0.484606D+01 0.660279D+01 0.335694D+01 26 27 28 29 30 26 0.486766D+01 27 0.900027D+01 0.288449D+01 28 0.204509D+00 0.639634D-01 0.149486D+01 29 0.170418D+00 0.400626D-01 0.342123D+01 0.410322D+01 30 0.434851D+00 0.195983D+00 0.374901D+01 0.168818D+02 0.606360D+01 31 0.976073D+00 0.721394D+00 0.750478D+01 0.785915D+01 0.868313D+01 32 0.616269D+01 0.330052D+01 0.454161D+00 0.482477D+00 0.563723D+00 33 0.183050D+01 0.993061D+00 0.305574D+00 0.893904D+00 0.923109D+00 34 0.128206D+02 0.742715D+01 0.306728D+00 0.444723D+00 0.494877D+00 35 0.910739D+01 0.916405D+01 0.366616D+00 0.423398D+00 0.479185D+00 36 0.559293D+00 0.392216D+00 0.193831D+01 0.496544D+01 0.676635D+01 37 0.753549D+00 0.392585D+00 0.897452D+01 0.753990D+01 0.921183D+01 38 0.894556D+00 0.991924D+00 0.276725D+01 0.249246D+01 0.310914D+01 39 0.116080D+00 0.141761D+00 0.467321D+00 0.252313D+01 0.364555D+01 40 0.532718D+00 0.511330D+00 0.138467D+01 0.327833D+01 0.309984D+01 41 0.513399D+00 0.584866D+00 0.136068D+01 0.428122D+01 0.386737D+01 42 0.660519D+00 0.240402D+00 0.204834D+01 0.565825D+01 0.497890D+01 43 0.709601D+01 0.609955D+01 0.943932D+00 0.202939D+01 0.193990D+01 44 0.149846D+01 0.958749D+00 0.253593D+01 0.306178D+01 0.346184D+01 45 0.762501D+01 0.442560D+01 0.123420D+01 0.248902D+01 0.265938D+01 46 0.104407D+01 0.122779D+00 0.170903D+01 0.350823D+01 0.380835D+01 47 0.181243D+00 0.000000D+00 0.387683D+01 0.321804D+01 0.464655D+01 48 0.117988D+01 0.492991D+00 0.245353D+00 0.339993D+00 0.917914D+00 49 0.115280D+01 0.610790D+00 0.181876D+00 0.440210D+00 0.684236D+00 50 0.268160D+00 0.134070D+00 0.531526D+01 0.486953D+01 0.657728D+01 51 0.872589D+01 0.986919D+01 0.596641D+00 0.943077D+00 0.968444D+00 52 0.245074D+00 0.198064D+00 0.418722D+01 0.635446D+01 0.616680D+01 53 0.232900D+01 0.262795D+01 0.255871D+01 0.130402D+01 0.201811D+01 54 0.176086D+02 0.230233D+02 0.789977D+00 0.101234D+01 0.115365D+01 55 0.438041D+01 0.263206D+01 0.185596D+01 0.242096D+01 0.273813D+01 56 0.107499D+02 0.177380D+02 0.482172D+01 0.413910D+01 0.535919D+01 57 0.619436D+01 0.156988D+02 0.787736D+01 0.242090D+01 0.528369D+01 31 32 33 34 35 31 0.383020D+01 32 0.119833D+01 0.241443D+01 33 0.758915D+00 0.371238D+01 0.129536D+01 34 0.876706D+00 0.740312D+01 0.211680D+01 0.463356D+01 35 0.193888D+01 0.709873D+01 0.211031D+01 0.539146D+01 0.486203D+01 36 0.426935D+01 0.878914D+00 0.228620D+01 0.804402D+00 0.496414D+00 37 0.134174D+02 0.115411D+01 0.115939D+01 0.118966D+01 0.714587D+00 38 0.381482D+01 0.122610D+01 0.246867D+01 0.143375D+01 0.113864D+01 39 0.170285D+01 0.149509D+01 0.566695D+01 0.180340D+00 0.338400D+00 40 0.276326D+01 0.120731D+01 0.105087D+01 0.461669D+00 0.144420D+01 41 0.316143D+01 0.530818D+00 0.212748D+00 0.884422D+00 0.666452D+00 42 0.352020D+01 0.266871D+00 0.000000D+00 0.517993D+00 0.507886D+00 43 0.203458D+01 0.243269D+01 0.689106D+00 0.777650D+01 0.560301D+01 44 0.329080D+01 0.410084D+00 0.369364D+00 0.105927D+01 0.147976D+01 45 0.236518D+01 0.192072D+01 0.459802D+00 0.609891D+01 0.605012D+01 46 0.276963D+01 0.648757D+00 0.000000D+00 0.636945D+00 0.642602D+00 47 0.373890D+01 0.145377D+00 -0.666025D+00 0.418562D+00 0.447300D+00 48 0.594566D+00 0.178732D+01 0.391539D+00 0.113293D+01 0.169748D+01 49 0.405041D+00 0.135127D+01 0.000000D+00 0.216829D+01 0.655596D+00 50 0.592689D+01 0.258820D+00 -0.148727D+01 0.598721D+00 0.924666D+00 51 0.216041D+01 0.138566D+02 0.359855D+01 0.138504D+02 0.151752D+02 52 0.547056D+01 0.000000D+00 -0.752058D+00 0.353426D+00 0.582828D+00 53 0.303698D+01 0.464080D+01 0.000000D+00 0.550142D+01 0.243756D+01 54 0.339573D+01 0.244739D+02 0.621606D+01 0.260374D+02 0.291990D+02 55 0.331349D+01 0.264593D+01 -0.775069D+00 0.394657D+01 0.259685D+01 56 0.700385D+01 0.000000D+00 -0.355584D+01 0.145724D+02 0.103332D+02 57 0.970387D+01 -0.395070D+01 -0.485180D+01 0.689322D+01 0.797139D+01 36 37 38 39 40 36 0.161987D+01 37 0.645384D+01 0.501194D+01 38 0.413825D+01 0.629318D+01 0.236092D+01 39 0.184314D+01 0.181077D+01 0.256887D+01 0.117103D+01 40 0.121900D+01 0.242393D+01 0.129471D+01 0.134201D+01 0.138239D+01 41 0.124365D+01 0.333846D+01 0.202789D+01 0.145113D+01 0.455858D+01 42 0.131802D+01 0.443985D+01 0.137400D+01 0.807025D+00 0.412867D+01 43 0.106505D+01 0.222110D+01 0.143949D+01 0.704623D+00 0.276522D+01 44 0.223297D+01 0.615057D+01 0.340216D+01 0.739120D+00 0.268555D+01 45 0.135230D+01 0.298630D+01 0.111792D+01 0.459366D+00 0.223625D+01 46 0.145566D+01 0.417589D+01 0.982699D+00 0.709906D+00 0.329195D+01 47 0.329730D+01 0.103155D+02 0.873846D+01 0.134656D+01 0.236797D+01 48 0.280939D+00 0.703487D+00 0.270093D+00 0.133194D+00 0.443535D+00 49 0.000000D+00 0.545269D+00 0.000000D+00 -0.157477D+00 -0.454803D+00 50 0.274294D+01 0.114710D+02 0.736679D+01 0.103681D+01 0.602326D+01 51 0.855119D+00 0.185068D+01 0.187825D+01 0.383820D+00 0.258506D+01 52 0.199432D+01 0.881931D+01 0.411388D+01 0.407981D+00 0.611319D+01 53 0.197351D+01 0.622254D+01 0.537980D+01 -0.474096D+00 -0.348410D+00 54 0.141099D+01 0.257990D+01 0.341907D+01 0.349142D+00 0.353305D+01 55 0.140759D+01 0.388511D+01 0.293029D+01 -0.735591D+00 0.247283D+01 56 0.000000D+00 0.104776D+02 0.535524D+01 -0.107287D+01 0.365594D+01 57 0.000000D+00 0.160864D+02 0.620689D+01 -0.126623D+01 0.424050D+01 41 42 43 44 45 41 0.148877D+01 42 0.401267D+01 0.231505D+01 43 0.424547D+01 0.259237D+01 0.526220D+01 44 0.297450D+01 0.719847D+01 0.427609D+01 0.208674D+01 45 0.448314D+01 0.343497D+01 0.197505D+02 0.493918D+01 0.512704D+01 46 0.379253D+01 0.775114D+01 0.272417D+01 0.585290D+01 0.349215D+01 47 0.324644D+01 0.482609D+01 0.222034D+01 0.702921D+01 0.294905D+01 48 0.466974D+00 0.111158D+01 0.205772D+01 0.116911D+01 0.216940D+01 49 -0.191337D+00 0.469124D+00 0.239239D+01 0.528138D+00 0.239581D+01 50 0.782063D+01 0.740659D+01 0.945542D+01 0.689110D+01 0.107833D+02 51 0.253956D+01 0.204153D+01 0.186089D+02 0.378056D+01 0.160985D+02 52 0.613943D+01 0.147615D+02 0.198348D+01 0.141778D+02 0.289021D+01 53 0.917996D+00 0.169947D+01 0.312613D+01 0.316734D+01 0.222335D+01 54 0.307146D+01 0.212507D+01 0.254317D+02 0.537951D+01 0.215146D+02 55 0.248347D+01 0.521434D+01 0.583495D+01 0.472945D+01 0.561792D+01 56 0.501652D+01 0.662731D+01 0.392622D+02 0.127340D+02 0.340391D+02 57 0.474956D+01 0.573515D+01 0.227739D+02 0.112638D+02 0.187414D+02 46 47 48 49 50 46 0.163179D+01 47 0.482296D+01 0.355285D+01 48 0.113828D+01 0.781969D+00 0.227566D+00 49 0.514939D+00 0.352108D+00 0.586337D+00 0.270219D+00 50 0.777900D+01 0.170014D+02 0.141198D+01 0.662368D+00 0.991797D+01 51 0.271840D+01 0.146952D+01 0.522617D+01 0.603292D+01 0.554949D+01 52 0.118340D+02 0.113491D+02 0.209508D+01 0.752071D+00 0.113800D+02 53 0.231623D+01 0.687794D+01 0.176533D+01 0.319350D+01 0.775705D+01 54 0.419262D+01 0.203794D+01 0.953556D+01 0.112108D+02 0.804188D+01 55 0.522007D+01 0.502931D+01 0.301778D+01 0.283345D+01 0.645618D+01 56 0.697023D+01 0.119058D+02 0.606490D+01 0.578318D+01 0.213087D+02 57 0.684891D+01 0.130883D+02 0.363737D+01 0.257648D+01 0.229330D+02 51 52 53 54 55 51 0.303605D+02 52 0.291739D+01 0.862339D+01 53 0.377742D+02 0.462081D+01 0.545950D+01 54 0.255608D+03 0.394105D+01 0.807849D+02 0.142794D+03 55 0.206199D+02 0.119430D+02 0.136966D+02 0.431203D+02 0.523641D+01 56 0.782583D+02 0.150576D+02 0.250129D+02 0.181911D+03 0.264799D+02 57 0.290745D+02 0.153498D+02 0.145675D+02 0.613718D+02 0.211047D+02 56 57 56 0.450660D+02 57 0.110815D+03 0.277483D+02 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.340711D+02 2 -0.731259D+00 -0.458831D+02 3 -0.175748D+00 -0.290283D+01 -0.390721D+02 4 -0.274178D+02 -0.330153D+00 -0.230138D+00 -0.297958D+02 5 0.613909D-02 -0.657462D+01 -0.102078D+02 0.191523D-01 -0.146871D+02 6 0.327327D-01 -0.206990D+01 -0.518606D+01 0.558982D-01 -0.686402D+02 7 -0.119793D+02 -0.604290D-01 0.230724D+00 -0.694198D+01 -0.102670D-01 8 -0.148878D-01 -0.559808D+00 -0.596873D+02 -0.821858D-01 -0.826073D+01 9 -0.560331D+02 -0.237045D+00 -0.956164D-01 -0.839577D+02 0.118058D-01 10 -0.145370D+00 -0.339188D+02 -0.214995D+00 -0.883423D-01 -0.155963D+02 11 -0.153662D-01 -0.618192D+01 -0.776450D+00 -0.791344D-02 -0.427626D+02 12 -0.344452D+01 -0.495067D+00 -0.211211D+01 -0.178036D+01 -0.160665D+02 13 -0.289637D+01 -0.850739D+00 -0.242446D+01 -0.118721D+01 -0.195889D+02 14 -0.686440D+01 -0.477227D-01 -0.105022D-01 -0.956331D+01 -0.636595D-01 15 -0.504271D+00 -0.502899D+00 -0.668738D+00 -0.201975D+00 -0.762879D+01 16 -0.844258D+01 -0.534383D-01 -0.545906D-01 -0.707292D+01 -0.332889D+00 17 -0.547174D-02 -0.223285D+00 -0.410494D+00 -0.344072D-02 -0.786702D+01 18 -0.680273D+00 -0.249777D+01 -0.558777D+01 -0.247911D+00 -0.375744D-01 19 -0.254185D+00 -0.233513D+01 -0.105657D+02 -0.118816D+00 -0.526236D+00 20 -0.477771D+00 -0.106754D+02 -0.395601D+00 -0.171704D+00 -0.162250D+00 21 -0.589996D+01 0.140126D-01 0.133281D-01 -0.525167D+01 0.270367D-01 22 0.168468D-02 -0.940552D+00 -0.946261D+00 0.566743D-02 -0.114809D+01 23 -0.567445D-02 -0.677698D+00 -0.569859D+00 -0.312154D-02 -0.285814D+01 24 -0.169084D-01 -0.372570D+00 -0.642718D+00 -0.381907D-01 -0.119557D+01 25 0.521350D-02 -0.829534D+00 -0.791764D+00 -0.243195D-01 -0.124009D+01 26 0.269817D-02 0.339724D-01 -0.141918D-01 -0.800878D+00 -0.491679D-01 27 -0.106863D+01 -0.188703D-01 -0.848561D-01 -0.762540D+00 -0.420559D-01 28 -0.217471D-01 -0.816084D+00 -0.129654D+01 -0.584734D-01 -0.689080D-01 29 0.112675D-01 -0.242546D+01 -0.241103D+01 0.138710D-01 -0.367077D+00 30 -0.200596D-03 -0.275245D+01 -0.267027D+01 0.146579D-01 -0.164045D+01 31 -0.234558D+00 -0.139424D+01 -0.135271D+01 -0.302530D-01 -0.767629D+00 32 -0.112554D+01 -0.190478D+00 -0.102103D+00 -0.282741D-01 -0.421639D-01 33 -0.288623D+00 -0.125683D+00 -0.112367D+00 0.428065D-01 0.284227D+00 34 -0.141062D+01 -0.685287D-01 -0.571349D-01 -0.747063D+00 -0.178949D-01 35 -0.171301D+00 -0.112133D-01 -0.406553D-02 -0.150412D+01 -0.135926D-01 36 -0.768530D-01 -0.128538D+01 -0.117819D+01 -0.698071D-01 -0.892304D+00 37 -0.365829D-01 -0.968361D+00 -0.762080D+00 -0.849892D-01 -0.817345D+00 38 -0.903493D-01 0.425707D-01 -0.262683D+00 -0.139817D+00 -0.572540D-01 39 -0.315382D-01 -0.954548D+00 -0.101031D+00 -0.257065D-01 0.453771D+00 40 0.118902D-01 -0.127647D+01 -0.202311D+01 -0.188107D+00 0.327854D-02 41 0.124812D+00 -0.245952D+01 -0.568998D+00 0.489184D-01 -0.218086D+00 42 0.881850D-02 -0.131222D+01 -0.324772D+01 -0.723985D-02 -0.437003D+00 43 -0.743008D+00 -0.714511D+00 0.462136D-01 -0.557048D+00 0.338992D-02 44 -0.216339D+00 -0.989904D+00 -0.690002D+00 -0.103717D+00 -0.462374D+00 45 -0.374900D+00 -0.189009D+00 0.713514D-01 -0.198511D+00 -0.205129D+00 46 -0.426709D-01 0.111004D+00 -0.231840D+00 -0.173180D+00 -0.157782D+00 47 0.444069D-01 -0.246679D+00 -0.177279D+00 0.122430D-01 -0.507009D+00 48 -0.426634D+00 0.632714D-01 0.306942D-01 -0.162205D+00 0.271883D-01 49 0.166296D+00 0.272888D-01 0.875728D-01 -0.193192D+00 -0.375203D-01 50 -0.269430D-01 -0.193477D+00 -0.945371D-01 -0.281868D-02 0.548666D+00 51 -0.189628D+00 -0.448080D-01 0.259867D-01 0.390766D+00 0.106946D-01 52 0.142151D+00 0.229277D-01 -0.360596D+00 -0.398903D-01 0.242489D+00 53 0.139467D+00 0.145852D+00 0.223326D-01 -0.597283D-01 0.704040D-01 54 -0.137815D+00 0.890873D-01 -0.715798D-02 -0.245671D+00 0.369692D-01 55 0.239867D+00 0.159043D+00 -0.305864D-02 -0.527851D-01 -0.169190D-01 56 0.448275D-01 0.169440D-01 0.533942D+00 -0.114566D-01 0.137785D+00 57 0.120275D-01 0.104781D+00 -0.220501D+00 -0.213584D+00 0.317021D-01 6 7 8 9 10 6 -0.235810D+02 7 -0.116524D-01 -0.300333D+02 8 -0.131429D+02 0.339112D-01 -0.368641D+02 9 0.235981D-01 -0.475568D+01 -0.544587D-01 -0.182193D+02 10 -0.188043D+02 -0.792397D+00 -0.128905D+00 -0.164487D+00 -0.308008D+02 11 -0.285788D+02 -0.277266D+00 -0.190254D+01 -0.239416D-01 -0.396286D+02 12 -0.495976D+01 -0.591849D+02 -0.176679D+01 -0.712226D+00 -0.116047D+01 13 -0.565684D+01 -0.470498D+02 -0.236685D+01 -0.498128D+00 -0.389189D+01 14 0.558422D-03 0.143115D+01 0.233440D-01 -0.167736D+02 0.376756D+00 15 -0.308764D+00 -0.181441D-01 0.141049D+01 0.663924D+00 -0.195510D+01 16 -0.191391D-01 -0.111512D+01 0.835653D-01 -0.174437D+02 0.102305D+01 17 -0.332015D+01 -0.232563D-01 0.585223D+00 0.621972D-01 0.269931D+00 18 0.231085D-01 -0.911224D+01 0.119041D+01 -0.135585D+00 0.580758D+00 19 -0.316711D+00 -0.340486D+01 0.170329D+01 -0.699576D-01 0.507166D+00 20 -0.110759D+00 -0.516350D+01 0.347736D-01 -0.372822D-01 0.140801D+01 21 0.317362D-01 -0.216568D+00 -0.169458D-02 -0.199041D+02 -0.163636D-01 22 0.543957D+00 0.128510D-01 -0.106734D+00 0.148104D-01 0.552844D+00 23 -0.200105D+01 -0.930143D-02 -0.879538D-01 -0.148223D-02 0.821455D+00 24 -0.148055D+01 -0.868444D-01 -0.130962D+01 -0.329971D-01 -0.206128D+01 25 -0.187324D+01 -0.536928D-01 0.321552D+00 -0.182371D-01 0.453269D+00 26 -0.798545D-01 -0.254998D+01 -0.522544D-01 -0.934150D+00 0.514174D-01 27 -0.527350D-01 -0.188224D+01 -0.477223D-01 -0.740190D+00 0.279499D-02 28 0.653264D+00 -0.905913D-02 -0.283914D+01 -0.421900D-01 -0.216212D+01 29 -0.803290D+00 0.722963D-02 0.153078D+01 0.128183D-01 0.114542D+01 30 -0.226037D+01 0.351875D-02 0.266268D+00 0.983047D-02 0.265604D+00 31 -0.582496D+00 -0.187071D+00 -0.273043D+01 -0.704318D-01 -0.235352D+01 32 -0.111521D+00 0.719521D+00 -0.155542D+00 -0.880992D+00 0.135925D-02 33 -0.277830D-01 0.151615D+00 0.249721D+00 -0.206651D+00 0.165991D+00 34 -0.436361D-01 -0.324022D+01 -0.910367D-01 -0.962721D+00 -0.195760D+00 35 -0.110562D-01 -0.193645D+01 -0.728984D-01 -0.103064D+01 0.669662D-02 36 -0.139342D+01 -0.831365D-01 -0.764266D+00 -0.557659D-01 -0.845006D+00 37 -0.524132D+00 -0.321266D-01 -0.233584D+01 -0.660578D-01 -0.176070D+01 38 -0.486908D+00 -0.128395D+00 -0.603798D+00 -0.968294D-01 -0.373832D+00 39 0.794022D-01 -0.856921D-02 0.585895D+00 -0.176071D-01 -0.313663D+00 40 0.210697D-01 0.111527D+00 -0.976965D+00 -0.101242D+00 -0.488104D+00 41 -0.136969D+00 -0.142741D+00 -0.619838D+00 0.466044D-01 -0.185024D+00 42 -0.307708D+00 -0.345297D-01 0.285961D+00 -0.532426D-02 -0.752328D-01 43 -0.301111D-01 -0.317703D+01 -0.851839D-01 -0.383144D+00 -0.115993D+01 44 -0.576206D+00 -0.281741D+00 -0.233971D+01 -0.937317D-01 0.158988D+00 45 -0.311321D+00 -0.184523D+01 -0.318287D+00 -0.104193D+00 -0.172089D+01 46 -0.261069D+00 -0.614488D-01 -0.178250D+01 -0.102451D+00 -0.144080D+01 47 -0.429846D+00 0.604383D-01 -0.179056D+00 0.131595D-01 -0.352233D-02 48 0.285180D-02 -0.855004D-01 -0.292817D+00 -0.189815D+00 -0.349365D-03 49 -0.556127D-01 0.157092D+00 0.141938D+00 -0.705714D-01 -0.578344D-01 50 0.118819D+00 -0.702332D-02 -0.121285D+00 -0.111138D-01 0.537055D+00 51 -0.164005D-02 0.990151D+00 -0.434450D-01 0.254233D+00 0.297325D+00 52 0.981192D-01 0.816419D-01 0.102818D+01 -0.630510D-02 -0.412850D+00 53 -0.177482D-01 0.984641D-01 0.182125D+00 0.995938D-02 -0.459123D-01 54 0.296330D-01 0.846554D-01 0.179989D+00 -0.252311D+00 0.303568D+00 55 -0.633976D-01 0.101762D+00 -0.131133D+00 0.353681D-01 0.121567D+00 56 0.802271D-01 0.328854D+00 0.584109D-01 0.269006D-01 0.336567D+00 57 0.754326D-01 0.966861D-01 -0.117963D+00 -0.221005D+00 0.349310D-01 11 12 13 14 15 11 -0.192206D+02 12 -0.177439D+02 -0.162738D+02 13 -0.236938D+02 -0.643717D+02 -0.165025D+02 14 0.114213D+01 -0.402835D+00 -0.793705D+00 -0.327913D+01 15 -0.110163D+02 -0.490217D+01 -0.621269D+01 -0.136847D+01 -0.264701D+01 16 0.111680D+01 -0.144365D+01 0.102809D+01 -0.838429D+01 -0.308438D+01 17 -0.917355D+01 -0.520461D+01 -0.689207D+01 -0.210117D+01 -0.201449D+01 18 0.381368D-01 0.277908D+01 0.218333D+01 -0.368030D+00 -0.982274D+00 19 0.138211D-01 0.852119D+00 0.595062D+00 -0.158112D+00 -0.238484D+01 20 -0.480404D+00 0.149833D+01 0.109732D+01 -0.315654D+00 -0.149666D+01 21 0.657896D-02 -0.101328D+00 -0.765585D-01 -0.443839D+01 -0.253281D+00 22 0.272778D+01 0.264802D+01 0.321783D+01 -0.291602D-01 -0.180804D+01 23 0.420234D+01 0.123590D+01 0.141196D+01 -0.414510D-01 -0.141135D+01 24 -0.209459D+01 -0.758240D+00 -0.929120D+00 -0.771937D-01 -0.147336D+01 25 -0.431980D+00 -0.395375D+00 -0.458762D+00 -0.107801D+00 -0.115379D+01 26 -0.117930D-02 0.337189D+01 0.270951D+01 -0.261149D+01 -0.206723D+00 27 -0.634047D-02 -0.267630D+01 -0.215929D+01 -0.387211D+01 -0.215127D+00 28 -0.198977D+01 -0.988030D+00 -0.124901D+01 -0.650953D-01 -0.270191D+01 29 0.186114D+00 0.161311D+00 0.232342D+00 -0.195416D-01 -0.102044D+01 30 -0.174831D-01 0.188267D+00 0.230513D+00 -0.580040D-01 -0.131631D+01 31 -0.182040D+01 -0.106183D+01 -0.131695D+01 -0.164186D+00 -0.441480D+00 32 -0.122659D+00 0.724955D+00 0.596639D+00 -0.346141D+01 -0.395187D+00 33 0.358520D+00 0.466244D+00 0.516597D+00 -0.952517D+00 -0.664629D+00 34 -0.966425D-01 -0.141220D+01 -0.107192D+01 -0.245346D+01 -0.235389D+00 35 -0.524401D-01 -0.196262D+01 -0.164909D+01 -0.235492D+01 -0.179425D+00 36 -0.262968D+00 0.361167D-01 0.779074D-01 -0.104767D+00 -0.117716D+01 37 -0.157277D+01 -0.700047D+00 -0.898246D+00 -0.140352D+00 -0.379330D+01 38 -0.616518D+00 -0.378439D+00 -0.422486D+00 -0.240484D+00 -0.228505D+01 39 0.345512D+00 0.356610D+00 0.460140D+00 -0.855142D-03 -0.332857D+00 40 0.595156D-01 -0.110320D-01 -0.555103D-02 0.702978D-01 0.363109D-01 41 -0.155551D+00 -0.174967D+00 -0.164868D+00 0.169413D+00 -0.301383D+00 42 -0.101583D+00 0.189696D-01 0.848426D-01 -0.117738D+00 -0.347374D+00 43 -0.195495D+00 -0.140179D+01 -0.110687D+01 -0.712918D+00 -0.907474D-01 44 -0.654518D-01 -0.512790D+00 -0.491626D+00 -0.227008D+00 -0.454101D+00 45 -0.487413D+00 -0.134507D+01 -0.113922D+01 -0.554591D+00 0.986274D+00 46 -0.454222D+00 -0.110822D-01 -0.255248D-01 -0.392325D+00 -0.808000D+00 47 -0.360808D+00 -0.174649D+00 -0.207817D+00 -0.912810D-01 0.272955D+00 48 0.605927D-02 -0.116787D+00 -0.969005D-01 0.438474D+00 -0.688114D-01 49 -0.286769D-01 0.116539D+00 0.106007D+00 -0.662923D-01 0.458231D-01 50 0.839281D+00 0.379962D+00 0.522273D+00 -0.163334D+00 0.906226D+00 51 0.102649D+00 0.575815D+00 0.481144D+00 -0.742144D+00 -0.406456D-01 52 0.721270D-01 0.387891D+00 0.474031D+00 -0.120153D+00 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-0.694435D-01 53 -0.270652D+00 -0.337023D+00 -0.132888D+00 0.757040D-01 -0.482397D+00 54 -0.244603D+00 -0.149017D+00 0.248183D+00 0.107312D+00 0.133417D+00 55 -0.841531D-01 -0.108715D+00 0.265589D+00 -0.223322D+00 -0.186566D-01 56 0.240629D+00 0.683682D-01 0.234753D+00 -0.104566D+01 0.350371D+00 57 0.178172D+00 -0.183755D+00 -0.812229D-01 -0.131262D+01 0.887997D+00 46 47 48 49 50 46 -0.717332D+00 47 0.179349D+00 0.204595D+00 48 0.996138D+00 -0.132652D+01 -0.209071D+00 49 -0.878716D+00 -0.505955D-01 0.261786D+00 -0.280186D+00 50 -0.474346D-01 0.259928D+01 0.782137D+00 0.873731D-01 -0.162041D+01 51 0.331866D+00 -0.200851D-01 -0.563221D+00 -0.829694D+00 -0.733366D+00 52 0.143879D+00 0.149754D+01 -0.147805D+01 -0.115604D+00 -0.950351D+00 53 -0.100318D+00 0.727683D+00 -0.348105D-01 0.857141D-01 -0.771404D+00 54 -0.758845D-01 0.204137D+00 0.135949D+00 -0.564538D-01 -0.197507D+00 55 -0.522561D+00 0.923214D-01 -0.274466D+00 0.120400D+00 -0.348021D+00 56 0.747897D+00 -0.246711D+00 0.136548D+00 -0.369119D+00 -0.806610D+00 57 -0.816153D+00 -0.999392D+00 0.684827D+00 -0.465502D+00 -0.649106D+00 51 52 53 54 55 51 -0.207103D+01 52 -0.866752D-02 -0.119380D+01 53 -0.941688D+00 -0.265726D+00 -0.485324D-03 54 -0.145151D+01 -0.246861D+00 0.555924D+00 0.876187D+00 55 -0.233177D+00 -0.229036D+00 -0.749947D-01 0.560191D+00 0.802355D-01 56 0.340926D+00 -0.304032D+00 0.964116D-01 0.173484D+01 0.801249D+00 57 -0.257789D+00 -0.206233D+00 0.854957D-01 0.427157D+00 0.197979D+00 56 57 56 -0.170576D+00 57 0.101747D+00 -0.536859D+00 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 -- -- -- -- -- -- 1-1 | 57(1) | | 56(1) | 0.50224D+02 | 0.83877D+01 | 0.75657D+02 -- -- -- -- -- -- 1-1 | 57(1) | | 55(1) | 0.50224D+02 | -0.60729D+01 | 0.11561D+03 -- -- -- -- -- -- 1-1 | 56(1) | | 54(1) | 0.75657D+02 | -0.32548D+02 | 0.17264D+03 -- -- -- -- -- -- 1-1 | 55(1) | | 54(1) | 0.11561D+03 | 0.62620D+01 | 0.17264D+03 -- -- -- -- -- -- 1-1 | 55(1) | | 53(1) | 0.11561D+03 | 0.11374D+02 | 0.20462D+03 -- -- -- -- -- -- 1-1 | 54(1) | | 53(1) | 0.17264D+03 | 0.13085D+02 | 0.20462D+03 -- -- -- -- -- -- 1-1 | 54(1) | | 52(1) | 0.17264D+03 | -0.62656D+01 | 0.25123D+03 -- -- -- -- -- -- 1-1 | 54(1) | | 51(1) | 0.17264D+03 | 0.51874D+02 | 0.25196D+03 -- -- -- -- -- -- 1-1 | 53(1) | | 52(1) | 0.20462D+03 | -0.52085D+01 | 0.25123D+03 -- -- -- -- -- -- 1-1 | 53(1) | | 50(1) | 0.20462D+03 | 0.61201D+01 | 0.27049D+03 -- -- -- -- -- -- 1-1 | 52(1) | | 51(1) | 0.25123D+03 | -0.29351D+01 | 0.25196D+03 -- -- -- -- -- -- 1-1 | 52(1) | | 50(1) | 0.25123D+03 | 0.75073D+01 | 0.27049D+03 -- -- -- -- -- -- 1-1 | 51(1) | | 50(1) | 0.25196D+03 | -0.82810D+01 | 0.27049D+03 -- -- -- -- -- -- 1-2 | 44(1) | | 46(1) 55(1) | 0.69245D+03 | 0.36090D+01 | 0.69812D+03 -- -- -- -- -- -- 1-1 | 44(1) | | 42(1) | 0.69245D+03 | 0.52119D+01 | 0.70662D+03 -- -- -- -- -- -- 1-2 | 42(1) | | 48(1) 50(1) | 0.70662D+03 | -0.20431D+01 | 0.70880D+03 -- -- -- -- -- -- 1-2 | 36(1) | | 44(1) 52(1) | 0.93703D+03 | 0.26639D+01 | 0.94552D+03 -- -- -- -- -- -- 1-2 | 35(1) | | 43(1) 51(1) | 0.95797D+03 | -0.50562D+01 | 0.95590D+03 -- -- -- -- -- -- 1-1 | 35(1) | | 32(1) | 0.95797D+03 | 0.98227D+01 | 0.99987D+03 -- -- -- -- -- -- 1-1 | 34(1) | | 32(1) | 0.96722D+03 | 0.69476D+01 | 0.99987D+03 -- -- -- -- -- -- 1-2 | 29(1) | | 46(2) | 0.11549D+04 | -0.14561D+01 | 0.11646D+04 -- -- -- -- -- -- 1-2 | 29(1) | | 37(1) 52(1) | 0.11549D+04 | 0.26946D+01 | 0.11676D+04 -- -- -- -- -- -- 2-2 | 27(2) | | 26(2) | 0.24635D+04 | -0.51183D+01 | 0.24783D+04 -- -- -- -- -- -- 1-2 | 25(1) | | 32(1) 51(1) | 0.12541D+04 | -0.52018D+00 | 0.12524D+04 -- -- -- -- -- -- 1-2 | 23(1) | | 39(1) 47(1) | 0.13153D+04 | -0.12951D+01 | 0.13247D+04 -- -- -- -- -- -- 2-2 | 23(2) | | 22(2) | 0.26232D+04 | -0.65731D+01 | 0.26218D+04 -- -- -- -- -- -- 2-2 | 20(2) | | 18(2) | 0.28209D+04 | -0.55435D+01 | 0.28358D+04 -- -- -- -- -- -- 1-1 | 19(1) | | 18(1) | 0.14203D+04 | 0.33213D+01 | 0.14223D+04 -- -- -- -- -- -- 2-2 | 19(2) | | 18(2) | 0.28319D+04 | -0.66655D+01 | 0.28358D+04 -- -- -- -- -- -- 1-2 | 18(1) | | 38(1) 46(1) | 0.14223D+04 | -0.10569D+01 | 0.14302D+04 -- -- -- -- -- -- 1-2 | 17(1) | | 31(1) 48(1) | 0.14584D+04 | 0.18136D+01 | 0.14740D+04 -- -- -- -- -- -- 2-2 | 17(2) | | 15(2) | 0.29101D+04 | -0.73263D+01 | 0.29309D+04 -- -- -- -- -- -- 1-2 | 16(1) | | 20(1) 57(1) | 0.14626D+04 | -0.37139D+00 | 0.14660D+04 -- -- -- -- -- -- 1-1 | 16(1) | | 15(1) | 0.14626D+04 | -0.85928D+01 | 0.14681D+04 -- -- -- -- -- -- 2-2 | 16(2) | | 14(2) | 0.29203D+04 | -0.22531D+02 | 0.29308D+04 -- -- -- -- -- -- 1-2 | 15(1) | | 41(1) 42(1) | 0.14681D+04 | 0.11771D+01 | 0.14793D+04 -- -- -- -- -- -- 1-1 | 15(1) | | 14(1) | 0.14681D+04 | -0.52407D+01 | 0.14687D+04 -- -- -- -- -- -- 2-2 | 15(2) | | 14(2) | 0.29309D+04 | -0.57485D+01 | 0.29308D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 17(2) | 0.28805D+04 | 0.17337D+02 | 0.29101D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 15(2) | 0.28805D+04 | 0.14669D+02 | 0.29309D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 15(1) 17(1) | 0.28805D+04 | -0.92696D+01 | 0.29245D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 15(1) 16(1) | 0.28805D+04 | -0.48698D+01 | 0.29277D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 14(1) 17(1) | 0.28805D+04 | 0.63648D+00 | 0.29250D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 12(1) | 0.28805D+04 | 0.10267D+02 | 0.28824D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 11(1) | 0.28805D+04 | 0.20019D+02 | 0.28846D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 8(1) | 0.28805D+04 | 0.12523D+02 | 0.29062D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 5(1) | 0.28805D+04 | 0.93642D+01 | 0.29209D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 4(1) | 0.28805D+04 | -0.84423D+01 | 0.29408D+04 -- -- -- -- -- -- 2-2 | 13(2) | | 12(2) | 0.57281D+04 | -0.32368D+02 | 0.57323D+04 -- -- -- -- -- -- 2-2 | 13(2) | | 11(2) | 0.57281D+04 | -0.11645D+02 | 0.57307D+04 -- -- -- -- -- -- 2-2 | 13(2) | | 7(2) | 0.57281D+04 | -0.25633D+02 | 0.57363D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 17(2) | 0.28824D+04 | 0.15943D+02 | 0.29101D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 15(2) | 0.28824D+04 | 0.13232D+02 | 0.29309D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 15(1) 17(1) | 0.28824D+04 | -0.90330D+01 | 0.29245D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 15(1) 16(1) | 0.28824D+04 | -0.38632D+01 | 0.29277D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 11(1) | 0.28824D+04 | 0.20909D+02 | 0.28846D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 8(1) | 0.28824D+04 | 0.11211D+02 | 0.29062D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 5(1) | 0.28824D+04 | 0.81554D+01 | 0.29209D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 4(1) | 0.28824D+04 | 0.85729D+01 | 0.29408D+04 -- -- -- -- -- -- 2-2 | 12(2) | | 11(2) | 0.57323D+04 | -0.87401D+01 | 0.57307D+04 -- -- -- -- -- -- 2-2 | 12(2) | | 7(2) | 0.57323D+04 | -0.32186D+02 | 0.57363D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 16(1) 17(1) | 0.28846D+04 | 0.67364D+01 | 0.29177D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 15(2) | 0.28846D+04 | -0.11788D+02 | 0.29309D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 15(1) 17(1) | 0.28846D+04 | -0.33050D+02 | 0.29245D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 14(1) 16(1) | 0.28846D+04 | -0.37883D+00 | 0.29229D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 14(1) 15(1) | 0.28846D+04 | 0.19748D+01 | 0.29354D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.28846D+04 | 0.47952D+02 | 0.28954D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 6(1) | 0.28846D+04 | -0.93018D+01 | 0.29245D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 5(1) | 0.28846D+04 | 0.14969D+02 | 0.29209D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 10(2) | 0.57307D+04 | -0.19729D+02 | 0.57292D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 6(2) | 0.57307D+04 | -0.15789D+02 | 0.58018D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 5(2) | 0.57307D+04 | -0.22965D+02 | 0.58125D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 15(2) | 0.28954D+04 | -0.83185D+01 | 0.29309D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 15(1) 17(1) | 0.28954D+04 | -0.14714D+02 | 0.29245D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 14(2) | 0.28954D+04 | -0.98328D+00 | 0.29308D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 6(1) | 0.28954D+04 | -0.52507D+01 | 0.29245D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 6(2) | 0.57292D+04 | -0.99311D+01 | 0.58018D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 5(2) | 0.57292D+04 | -0.83653D+01 | 0.58125D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 21(2) | 0.28829D+04 | -0.58408D+02 | 0.27704D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 16(2) | 0.28829D+04 | -0.27197D+02 | 0.29203D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 15(1) 16(1) | 0.28829D+04 | -0.76081D+01 | 0.29277D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 14(2) | 0.28829D+04 | -0.27549D+02 | 0.29308D+04 -- -- -- -- -- -- 1-1 | 9(1) | | 7(1) | 0.28829D+04 | 0.75601D+01 | 0.28982D+04 -- -- -- -- -- -- 1-1 | 9(1) | | 1(1) | 0.28829D+04 | -0.16090D+02 | 0.29547D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 6(1) | 0.29062D+04 | 0.65357D+01 | 0.29245D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 3(1) | 0.29062D+04 | -0.15039D+02 | 0.29429D+04 -- -- -- -- -- -- 2-2 | 8(2) | | 6(2) | 0.57387D+04 | -0.68844D+01 | 0.58018D+04 -- -- -- -- -- -- 1-1 | 7(1) | | 4(1) | 0.28982D+04 | 0.56760D+01 | 0.29408D+04 -- -- -- -- -- -- 1-1 | 7(1) | | 1(1) | 0.28982D+04 | -0.14222D+02 | 0.29547D+04 -- -- -- -- -- -- 2-2 | 7(2) | | 1(2) | 0.57363D+04 | -0.59022D+01 | 0.58412D+04 -- -- -- -- -- -- 1-1 | 6(1) | | 3(1) | 0.29245D+04 | -0.55200D+01 | 0.29429D+04 -- -- -- -- -- -- 1-1 | 6(1) | | 2(1) | 0.29245D+04 | 0.55352D+01 | 0.29473D+04 -- -- -- -- -- -- 2-2 | 6(2) | | 5(2) | 0.58018D+04 | -0.34896D+02 | 0.58125D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 3(1) | 0.29209D+04 | -0.15161D+02 | 0.29429D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 2(1) | 0.29209D+04 | -0.12728D+02 | 0.29473D+04 -- -- -- -- -- -- 2-2 | 5(2) | | 3(2) | 0.58125D+04 | -0.55551D+01 | 0.58076D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 1(2) | 0.58221D+04 | -0.19419D+02 | 0.58412D+04 Projection of DVPT2 states on New Variational States ---------------------------------------------------- NOTE: Only states with projection lower than 80% are shown below. ## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ## State |56(1)> has overlap of 73.1% with state 2 State |54(1)> has overlap of 64.7% with state 4 State |51(1)> has overlap of 52.8% with state 7 State |50(1)> has overlap of 66.1% with state 8 State |44(1)> has overlap of 79.1% with state 14 State |19(1)> has overlap of 63.7% with state 39 State |18(1)> has overlap of 61.6% with state 40 State |16(1)> has overlap of 55.9% with state 42 State |14(1)> has overlap of 68.6% with state 44 State |12(1)> has overlap of 64.3% with state 45 State |11(1)> has overlap of 54.3% with state 47 State |8(1)> has overlap of 53.0% with state 53 State |7(1)> has overlap of 72.1% with state 51 State |5(1)> has overlap of 60.2% with state 52 State |1(1)> has overlap of 70.1% with state 57 State |50(1);48(1)> has overlap of 54.7% with state 110 State |51(1);43(1)> has overlap of 50.2% with state 169 State |23(2)> has overlap of 55.3% with state 687 State |22(2)> has overlap of 55.3% with state 723 State |19(2)> has overlap of 66.8% with state 837 State |18(2)> has overlap of 65.6% with state 877 State |16(1);15(1)> has overlap of 58.0% with state 1002 State |13(2)> has overlap of 56.2% with state 1383 State |12(2)> has overlap of 57.6% with state 1138 State |10(2)> has overlap of 55.0% with state 1185 State |5(2)> has overlap of 59.1% with state 1488 State |4(2)> has overlap of 72.4% with state 1542 State |1(2)> has overlap of 72.2% with state 1710 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |42(1)> has overlap of 46.0% with state 16 State |35(1)> has overlap of 48.8% with state 23 State |15(1)> has overlap of 49.9% with state 43 State |13(1)> has overlap of 44.5% with state 48 State |10(1)> has overlap of 28.8% with state 50 State |9(1)> has overlap of 34.4% with state 49 State |6(1)> has overlap of 46.3% with state 918 State |3(1)> has overlap of 47.4% with state 55 State |2(1)> has overlap of 46.0% with state 56 State |17(2)> has overlap of 35.7% with state 1001 State |16(2)> has overlap of 21.4% with state 960 State |17(1);15(1)> has overlap of 26.3% with state 46 State |15(2)> has overlap of 43.7% with state 1003 State |14(2)> has overlap of 33.8% with state 1047 State |11(2)> has overlap of 41.5% with state 1233 Highest overlap with available state (24.6% vs 34.8%). State |7(2)> has overlap of 24.6% with state 1092 State |6(2)> has overlap of 46.9% with state 1435 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 1(1) 2954.690 2965.946 2(1) 2947.339 2951.293 3(1) 2942.865 2958.259 4(1) 2940.845 2943.422 5(1) 2920.925 2912.935 6(1) 2924.495 2923.311 7(1) 2898.180 2894.224 8(1) 2906.230 2902.231 9(1) 2882.888 2868.522 10(1) 2895.403 2894.567 11(1) 2884.579 2827.613 12(1) 2882.438 2869.910 13(1) 2880.544 2863.862 14(1) 1468.662 1467.116 15(1) 1468.114 1476.479 16(1) 1462.621 1455.531 17(1) 1458.439 1458.230 18(1) 1422.314 1424.653 19(1) 1420.313 1417.812 23(1) 1315.342 1315.165 25(1) 1254.086 1254.236 29(1) 1154.873 1154.133 32(1) 999.873 1003.360 34(1) 967.221 966.259 35(1) 957.967 950.830 36(1) 937.034 936.267 42(1) 706.624 706.731 44(1) 692.449 689.368 50(1) 270.491 267.943 51(1) 251.961 285.316 52(1) 251.234 249.596 53(1) 204.623 206.451 54(1) 172.639 155.003 55(1) 115.613 114.326 56(1) 75.657 67.736 57(1) 50.224 46.072 1(2) 5841.238 5853.554 4(2) 5822.098 5810.185 5(2) 5812.475 5843.662 6(2) 5801.829 5785.971 7(2) 5736.293 5668.548 8(2) 5738.732 5738.018 10(2) 5729.204 5746.148 11(2) 5730.717 5700.697 12(2) 5732.328 5767.499 13(2) 5728.083 5758.757 14(2) 2930.766 2950.573 15(2) 2930.934 2940.905 16(2) 2920.337 2936.006 17(2) 2910.108 2921.059 18(2) 2835.789 2841.755 19(2) 2831.864 2828.134 20(2) 2820.908 2818.673 21(2) 2770.423 2743.750 22(2) 2621.814 2615.904 23(2) 2623.214 2629.125 26(2) 2478.277 2479.874 27(2) 2463.472 2461.875 46(2) 1164.634 1164.804 16(1) 15(1) 2927.651 2927.226 17(1) 15(1) 2924.539 2980.310 17(1) 16(1) 2917.744 2917.991 42(1) 41(1) 1479.349 1479.645 46(1) 38(1) 1430.179 1430.340 47(1) 39(1) 1324.669 1324.845 48(1) 31(1) 1473.950 1474.159 50(1) 48(1) 708.797 710.570 51(1) 32(1) 1252.442 1252.291 51(1) 43(1) 955.899 960.511 52(1) 37(1) 1167.631 1168.202 52(1) 44(1) 945.515 946.282 55(1) 46(1) 698.125 699.326 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.04084 ; Kcal/mol = -0.000 ; KJ/mol = -0.000 Coriolis : cm-1 = -1.48649 ; Kcal/mol = -0.004 ; KJ/mol = -0.018 Anharmonic : cm-1 = 18.11085 ; Kcal/mol = 0.052 ; KJ/mol = 0.217 Total X0 : cm-1 = 16.58352 ; Kcal/mol = 0.047 ; KJ/mol = 0.198 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 39510.88667 ; Kcal/mol = 112.967 ; KJ/mol = 472.655 Anharmonic Pot.: cm-1 = -511.72177 ; Kcal/mol = -1.463 ; KJ/mol = -6.122 Watson+Coriolis: cm-1 = 1.57101 ; Kcal/mol = 0.004 ; KJ/mol = 0.019 Total Anharm : cm-1 = 39000.73590 ; Kcal/mol = 111.509 ; KJ/mol = 466.552 ================================================== Vibrational Energies at Anharmonic Level ================================================== Units: Vibrational energies and rotational constants in cm^-1. NOTE: Transition energies are given with respect to the ground state. NOTE: H and L indicates if there is a high or low overlap with the state to which it is assigned. In absence of indicator, the state is unchanged or nearly unchanged after variational correction. Reference Data -------------- E(harm) E(anharm) Aa(x) Ba(y) Ca(z) Equilibrium Geometry 0.090270 0.037007 0.036065 Ground State 39510.887 39000.736 0.089700 0.036807 0.035845 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) H 1(1) active 3088.695 2965.946 0.089548 0.036836 0.035858 L 2(1) active 3084.943 2951.293 0.089664 0.036803 0.035836 L 3(1) active 3081.824 2958.259 0.089703 0.036790 0.035837 4(1) active 3075.725 2943.422 0.089694 0.036807 0.035846 H 5(1) active 3058.135 2912.935 0.089695 0.036806 0.035844 L 6(1) active 3053.247 2923.311 0.089692 0.036804 0.035839 H 7(1) active 3038.875 2894.224 0.089666 0.036770 0.035828 H 8(1) active 3028.098 2902.231 0.089668 0.036804 0.035834 L 9(1) active 3022.532 2868.522 0.089658 0.036814 0.035848 L 10(1) active 3018.375 2894.567 0.089734 0.036802 0.035827 H 11(1) active 3013.767 2827.613 0.089715 0.036807 0.035842 H 12(1) active 3006.717 2869.910 0.089614 0.036804 0.035843 L 13(1) active 3005.990 2863.862 0.089614 0.036809 0.035846 H 14(1) active 1509.169 1467.116 0.089722 0.036803 0.035852 L 15(1) active 1505.530 1476.479 0.089714 0.036817 0.035847 H 16(1) active 1504.347 1455.531 0.089722 0.036821 0.035845 17(1) active 1497.030 1458.230 0.089736 0.036815 0.035847 H 18(1) active 1455.254 1424.653 0.089696 0.036818 0.035852 H 19(1) active 1452.848 1417.812 0.089694 0.036815 0.035852 20(1) active 1449.783 1415.824 0.089695 0.036816 0.035852 21(1) active 1417.423 1386.143 0.089646 0.036780 0.035819 22(1) active 1350.921 1317.927 0.089663 0.036795 0.035841 23(1) active 1345.156 1315.165 0.089667 0.036786 0.035842 24(1) active 1287.597 1257.218 0.089664 0.036799 0.035839 25(1) active 1283.806 1254.236 0.089704 0.036798 0.035834 26(1) active 1276.179 1244.356 0.089678 0.036803 0.035843 27(1) active 1265.030 1233.965 0.089705 0.036821 0.035846 28(1) active 1225.477 1198.049 0.089638 0.036815 0.035846 29(1) active 1182.635 1154.133 0.089650 0.036784 0.035827 30(1) active 1104.705 1083.396 0.089683 0.036811 0.035846 31(1) active 1053.733 1036.691 0.089706 0.036809 0.035855 32(1) active 1026.470 1003.360 0.089695 0.036810 0.035833 33(1) active 1023.139 996.200 0.089640 0.036797 0.035840 34(1) active 980.958 966.259 0.089599 0.036830 0.035846 L 35(1) active 973.567 950.830 0.089763 0.036791 0.035836 36(1) active 953.984 936.267 0.089681 0.036795 0.035825 37(1) active 930.953 916.384 0.089656 0.036798 0.035854 38(1) active 864.051 846.843 0.089653 0.036788 0.035825 39(1) active 850.825 833.130 0.089598 0.036795 0.035831 40(1) active 846.604 831.203 0.089669 0.036794 0.035814 41(1) active 785.667 773.253 0.089672 0.036752 0.035823 L 42(1) active 719.442 706.731 0.089745 0.036744 0.035804 43(1) active 713.478 703.652 0.089683 0.036759 0.035801 H 44(1) active 701.889 689.368 0.089466 0.036791 0.035807 45(1) active 653.988 644.579 0.089615 0.036768 0.035804 46(1) active 591.306 583.034 0.089656 0.036758 0.035791 47(1) active 495.272 492.135 0.089701 0.036803 0.035851 48(1) active 442.543 437.524 0.089518 0.036841 0.035842 49(1) active 316.392 312.814 0.089965 0.036757 0.035836 H 50(1) active 276.738 267.943 0.089481 0.036829 0.035819 H 51(1) active 257.146 285.316 0.089721 0.036800 0.035838 52(1) active 254.803 249.596 0.089969 0.036750 0.035818 53(1) active 205.160 206.451 0.089669 0.036813 0.035849 H 54(1) active 168.843 155.003 0.089675 0.036793 0.035842 55(1) active 115.534 114.326 0.089848 0.036814 0.035867 H 56(1) active 74.998 67.736 0.089877 0.036822 0.035846 57(1) active 54.476 46.072 0.089493 0.036842 0.035847 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) H 1(2) 6177.390 5853.554 0.089395 0.036865 0.035871 2(2) 6169.886 5802.911 0.089629 0.036799 0.035827 3(2) 6163.647 5807.544 0.089707 0.036773 0.035829 H 4(2) 6151.451 5810.185 0.089687 0.036807 0.035848 H 5(2) 6116.269 5843.662 0.089690 0.036805 0.035844 L 6(2) 6106.494 5785.971 0.089684 0.036802 0.035832 L 7(2) 6077.750 5668.548 0.089633 0.036733 0.035812 8(2) 6056.196 5738.018 0.089636 0.036802 0.035823 9(2) 6045.063 5729.338 0.089615 0.036821 0.035850 H 10(2) 6036.749 5746.148 0.089767 0.036797 0.035809 L 11(2) 6027.535 5700.697 0.089730 0.036807 0.035840 H 12(2) 6013.434 5767.499 0.089528 0.036801 0.035842 H 13(2) 6011.981 5758.757 0.089527 0.036811 0.035847 L 14(2) 3018.337 2950.573 0.089744 0.036798 0.035860 L 15(2) 3011.060 2940.905 0.089729 0.036827 0.035849 L 16(2) 3008.695 2936.006 0.089744 0.036836 0.035846 L 17(2) 2994.061 2921.059 0.089773 0.036823 0.035849 H 18(2) 2910.508 2841.755 0.089691 0.036829 0.035859 H 19(2) 2905.697 2828.134 0.089689 0.036822 0.035860 20(2) 2899.566 2818.673 0.089691 0.036826 0.035859 21(2) 2834.845 2743.750 0.089591 0.036752 0.035794 H 22(2) 2701.842 2615.904 0.089626 0.036783 0.035837 H 23(2) 2690.312 2629.125 0.089634 0.036764 0.035839 24(2) 2575.194 2511.125 0.089628 0.036791 0.035834 25(2) 2567.611 2504.335 0.089709 0.036789 0.035823 26(2) 2552.359 2479.874 0.089655 0.036800 0.035841 27(2) 2530.060 2461.875 0.089709 0.036835 0.035848 28(2) 2450.953 2393.828 0.089576 0.036823 0.035848 29(2) 2365.270 2304.155 0.089600 0.036762 0.035810 30(2) 2209.411 2164.446 0.089667 0.036816 0.035848 31(2) 2107.467 2072.863 0.089712 0.036811 0.035865 32(2) 2052.939 1995.229 0.089691 0.036813 0.035822 33(2) 2046.279 1987.958 0.089580 0.036787 0.035836 34(2) 1961.917 1932.813 0.089497 0.036853 0.035847 35(2) 1947.135 1914.396 0.089825 0.036775 0.035827 36(2) 1907.969 1872.316 0.089663 0.036783 0.035806 37(2) 1861.907 1832.955 0.089612 0.036790 0.035863 38(2) 1728.102 1692.098 0.089606 0.036769 0.035806 39(2) 1701.650 1664.210 0.089496 0.036784 0.035817 40(2) 1693.207 1660.692 0.089639 0.036780 0.035782 41(2) 1571.334 1544.323 0.089645 0.036698 0.035802 42(2) 1438.884 1408.564 0.089790 0.036680 0.035762 43(2) 1426.955 1404.074 0.089665 0.036710 0.035757 44(2) 1403.777 1383.343 0.089232 0.036775 0.035769 45(2) 1307.976 1288.179 0.089531 0.036730 0.035763 46(2) 1182.613 1164.804 0.089612 0.036709 0.035738 47(2) 990.543 984.678 0.089702 0.036799 0.035857 48(2) 885.087 874.629 0.089336 0.036876 0.035839 49(2) 632.784 625.068 0.090231 0.036708 0.035828 50(2) 553.476 537.742 0.089262 0.036850 0.035793 51(2) 514.292 499.780 0.089743 0.036794 0.035831 52(2) 509.605 500.081 0.090239 0.036693 0.035791 53(2) 410.319 409.245 0.089637 0.036819 0.035854 54(2) 337.687 347.030 0.089650 0.036779 0.035840 55(2) 231.068 231.386 0.089997 0.036821 0.035889 56(2) 149.996 150.973 0.090055 0.036837 0.035848 57(2) 108.952 99.375 0.089286 0.036876 0.035848 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6173.638 5901.298 0.089512 0.036832 0.035849 3(1) 1(1) 6170.519 5897.379 0.089551 0.036819 0.035850 3(1) 2(1) 6166.766 5887.301 0.089668 0.036786 0.035828 4(1) 1(1) 6164.420 5868.117 0.089541 0.036836 0.035859 4(1) 2(1) 6160.668 5887.853 0.089658 0.036803 0.035837 4(1) 3(1) 6157.549 5883.479 0.089697 0.036790 0.035838 5(1) 1(1) 6146.830 5875.621 0.089543 0.036835 0.035857 5(1) 2(1) 6143.077 5861.689 0.089660 0.036802 0.035835 5(1) 3(1) 6139.958 5853.582 0.089698 0.036789 0.035837 5(1) 4(1) 6133.860 5861.789 0.089689 0.036806 0.035846 6(1) 1(1) 6141.942 5879.218 0.089539 0.036833 0.035852 6(1) 2(1) 6138.190 5869.764 0.089656 0.036800 0.035830 6(1) 3(1) 6135.070 5862.174 0.089695 0.036787 0.035831 6(1) 4(1) 6128.972 5865.396 0.089685 0.036804 0.035840 6(1) 5(1) 6111.381 5776.780 0.089687 0.036803 0.035838 7(1) 1(1) 6127.570 5840.890 0.089514 0.036799 0.035841 7(1) 2(1) 6123.818 5845.458 0.089631 0.036766 0.035819 7(1) 3(1) 6120.699 5841.275 0.089670 0.036753 0.035821 7(1) 4(1) 6114.601 5832.082 0.089660 0.036770 0.035830 7(1) 5(1) 6097.010 5819.094 0.089662 0.036769 0.035828 7(1) 6(1) 6092.122 5822.663 0.089658 0.036767 0.035822 8(1) 1(1) 6116.793 5860.905 0.089515 0.036833 0.035847 8(1) 2(1) 6113.041 5853.009 0.089632 0.036800 0.035825 8(1) 3(1) 6109.921 5789.408 0.089671 0.036787 0.035826 8(1) 4(1) 6103.823 5846.993 0.089661 0.036804 0.035835 8(1) 5(1) 6086.232 5818.894 0.089663 0.036804 0.035833 8(1) 6(1) 6081.345 5817.583 0.089660 0.036802 0.035828 8(1) 7(1) 6066.973 5804.444 0.089634 0.036768 0.035817 9(1) 1(1) 6111.227 5781.545 0.089505 0.036843 0.035861 9(1) 2(1) 6107.474 5829.990 0.089622 0.036810 0.035839 9(1) 3(1) 6104.355 5825.657 0.089661 0.036797 0.035840 9(1) 4(1) 6098.257 5739.775 0.089651 0.036814 0.035849 9(1) 5(1) 6080.666 5803.825 0.089653 0.036813 0.035847 9(1) 6(1) 6075.778 5807.407 0.089650 0.036811 0.035841 9(1) 7(1) 6061.407 5776.312 0.089624 0.036777 0.035831 9(1) 8(1) 6050.629 5789.064 0.089626 0.036811 0.035837 10(1) 1(1) 6107.070 5849.948 0.089581 0.036831 0.035840 10(1) 2(1) 6103.317 5808.823 0.089698 0.036798 0.035818 10(1) 3(1) 6100.198 5838.053 0.089737 0.036785 0.035819 10(1) 4(1) 6094.100 5836.159 0.089727 0.036802 0.035828 10(1) 5(1) 6076.509 5800.731 0.089729 0.036801 0.035827 10(1) 6(1) 6071.621 5801.094 0.089725 0.036799 0.035821 10(1) 7(1) 6057.250 5792.790 0.089700 0.036765 0.035810 10(1) 8(1) 6046.472 5801.504 0.089701 0.036799 0.035816 10(1) 9(1) 6040.906 5778.127 0.089691 0.036809 0.035830 11(1) 1(1) 6102.462 5839.254 0.089562 0.036836 0.035855 11(1) 2(1) 6098.710 5825.736 0.089679 0.036803 0.035833 11(1) 3(1) 6095.591 5826.667 0.089718 0.036790 0.035835 11(1) 4(1) 6089.493 5825.416 0.089708 0.036807 0.035844 11(1) 5(1) 6071.902 5762.741 0.089710 0.036806 0.035842 11(1) 6(1) 6067.014 5780.496 0.089707 0.036804 0.035836 11(1) 7(1) 6052.642 5782.481 0.089681 0.036770 0.035826 11(1) 8(1) 6041.865 5788.907 0.089683 0.036804 0.035831 11(1) 9(1) 6036.299 5767.443 0.089673 0.036814 0.035845 11(1) 10(1) 6032.142 5740.354 0.089748 0.036802 0.035824 12(1) 1(1) 6095.412 5833.683 0.089461 0.036833 0.035856 12(1) 2(1) 6091.660 5829.282 0.089578 0.036800 0.035834 12(1) 3(1) 6088.540 5823.191 0.089617 0.036787 0.035835 12(1) 4(1) 6082.442 5821.502 0.089607 0.036804 0.035845 12(1) 5(1) 6064.851 5787.296 0.089609 0.036803 0.035843 12(1) 6(1) 6059.964 5801.973 0.089606 0.036801 0.035837 12(1) 7(1) 6045.592 5721.433 0.089580 0.036767 0.035827 12(1) 8(1) 6034.815 5786.901 0.089582 0.036801 0.035832 12(1) 9(1) 6029.248 5764.614 0.089572 0.036811 0.035846 12(1) 10(1) 6025.091 5776.680 0.089647 0.036799 0.035825 12(1) 11(1) 6020.484 5749.273 0.089629 0.036804 0.035841 13(1) 1(1) 6094.685 5832.338 0.089461 0.036838 0.035859 13(1) 2(1) 6090.933 5827.032 0.089578 0.036805 0.035837 13(1) 3(1) 6087.814 5820.984 0.089617 0.036792 0.035838 13(1) 4(1) 6081.716 5820.202 0.089607 0.036809 0.035847 13(1) 5(1) 6064.125 5781.880 0.089609 0.036808 0.035845 13(1) 6(1) 6059.237 5799.383 0.089605 0.036807 0.035839 13(1) 7(1) 6044.866 5731.674 0.089580 0.036772 0.035829 13(1) 8(1) 6034.088 5784.407 0.089581 0.036807 0.035835 13(1) 9(1) 6028.522 5762.934 0.089571 0.036816 0.035848 13(1) 10(1) 6024.365 5772.055 0.089647 0.036804 0.035828 13(1) 11(1) 6019.758 5741.429 0.089628 0.036809 0.035843 13(1) 12(1) 6012.707 5698.610 0.089527 0.036806 0.035844 14(1) 1(1) 4597.864 4416.488 0.089569 0.036831 0.035865 14(1) 2(1) 4594.111 4415.953 0.089686 0.036799 0.035843 14(1) 3(1) 4590.992 4411.516 0.089725 0.036785 0.035845 14(1) 4(1) 4584.894 4399.943 0.089715 0.036802 0.035854 14(1) 5(1) 4567.303 4389.523 0.089717 0.036802 0.035852 14(1) 6(1) 4562.415 4393.158 0.089714 0.036800 0.035846 14(1) 7(1) 4548.044 4368.273 0.089688 0.036766 0.035836 14(1) 8(1) 4537.266 4374.915 0.089690 0.036800 0.035841 14(1) 9(1) 4531.700 4334.777 0.089680 0.036809 0.035855 14(1) 10(1) 4527.543 4364.442 0.089755 0.036797 0.035834 14(1) 11(1) 4522.936 4354.383 0.089737 0.036802 0.035850 14(1) 12(1) 4515.885 4350.697 0.089636 0.036800 0.035851 14(1) 13(1) 4515.159 4348.412 0.089635 0.036805 0.035853 15(1) 1(1) 4594.225 4422.300 0.089562 0.036846 0.035860 15(1) 2(1) 4590.473 4414.950 0.089679 0.036813 0.035838 15(1) 3(1) 4587.354 4410.310 0.089718 0.036800 0.035839 15(1) 4(1) 4581.255 4408.757 0.089708 0.036817 0.035848 15(1) 5(1) 4563.665 4381.410 0.089710 0.036816 0.035847 15(1) 6(1) 4558.777 4392.301 0.089706 0.036814 0.035841 15(1) 7(1) 4544.405 4366.276 0.089681 0.036780 0.035831 15(1) 8(1) 4533.628 4375.755 0.089682 0.036814 0.035836 15(1) 9(1) 4528.062 4351.666 0.089672 0.036824 0.035850 15(1) 10(1) 4523.905 4361.562 0.089748 0.036812 0.035829 15(1) 11(1) 4519.297 4341.677 0.089729 0.036817 0.035845 15(1) 12(1) 4512.247 4345.650 0.089628 0.036814 0.035845 15(1) 13(1) 4511.520 4342.446 0.089628 0.036819 0.035848 15(1) 14(1) 3014.699 2935.407 0.089736 0.036813 0.035855 16(1) 1(1) 4593.042 4408.869 0.089570 0.036850 0.035858 16(1) 2(1) 4589.290 4409.907 0.089687 0.036817 0.035837 16(1) 3(1) 4586.171 4405.432 0.089725 0.036804 0.035838 16(1) 4(1) 4580.073 4396.393 0.089716 0.036821 0.035847 16(1) 5(1) 4562.482 4383.213 0.089717 0.036820 0.035845 16(1) 6(1) 4557.594 4387.098 0.089714 0.036819 0.035839 16(1) 7(1) 4543.223 4359.686 0.089689 0.036784 0.035829 16(1) 8(1) 4532.445 4368.935 0.089690 0.036819 0.035834 16(1) 9(1) 4526.879 4328.066 0.089680 0.036828 0.035848 16(1) 10(1) 4522.722 4359.048 0.089756 0.036816 0.035828 16(1) 11(1) 4518.115 4348.317 0.089737 0.036821 0.035843 16(1) 12(1) 4511.064 4343.616 0.089636 0.036818 0.035844 16(1) 13(1) 4510.338 4344.194 0.089636 0.036823 0.035846 16(1) 14(1) 3013.516 2922.899 0.089744 0.036817 0.035853 H 16(1) 15(1) 3009.877 2927.226 0.089737 0.036831 0.035848 17(1) 1(1) 4585.725 4413.124 0.089584 0.036844 0.035860 17(1) 2(1) 4581.973 4405.554 0.089701 0.036811 0.035838 17(1) 3(1) 4578.854 4400.893 0.089740 0.036798 0.035839 17(1) 4(1) 4572.756 4399.280 0.089730 0.036815 0.035848 17(1) 5(1) 4555.165 4371.497 0.089732 0.036814 0.035847 17(1) 6(1) 4550.277 4379.614 0.089728 0.036813 0.035841 17(1) 7(1) 4535.905 4356.595 0.089703 0.036778 0.035831 17(1) 8(1) 4525.128 4365.254 0.089704 0.036813 0.035836 17(1) 9(1) 4519.562 4341.389 0.089694 0.036822 0.035850 17(1) 10(1) 4515.405 4354.112 0.089770 0.036810 0.035829 17(1) 11(1) 4510.798 4333.845 0.089751 0.036815 0.035844 17(1) 12(1) 4503.747 4335.672 0.089650 0.036812 0.035845 17(1) 13(1) 4503.021 4332.091 0.089650 0.036817 0.035848 17(1) 14(1) 3006.199 2925.005 0.089758 0.036811 0.035855 L 17(1) 15(1) 3002.560 2980.310 0.089751 0.036825 0.035849 17(1) 16(1) 3001.378 2917.991 0.089759 0.036829 0.035848 18(1) 1(1) 4543.949 4376.324 0.089543 0.036847 0.035865 18(1) 2(1) 4540.197 4367.155 0.089660 0.036814 0.035843 18(1) 3(1) 4537.078 4359.591 0.089699 0.036801 0.035844 18(1) 4(1) 4530.980 4362.911 0.089689 0.036818 0.035853 18(1) 5(1) 4513.389 4343.201 0.089691 0.036817 0.035851 18(1) 6(1) 4508.501 4346.833 0.089688 0.036815 0.035846 18(1) 7(1) 4494.129 4311.382 0.089662 0.036781 0.035835 18(1) 8(1) 4483.352 4329.735 0.089664 0.036815 0.035841 18(1) 9(1) 4477.786 4305.067 0.089653 0.036825 0.035855 18(1) 10(1) 4473.629 4318.298 0.089729 0.036813 0.035834 18(1) 11(1) 4469.021 4306.931 0.089711 0.036818 0.035849 18(1) 12(1) 4461.971 4307.531 0.089610 0.036815 0.035850 18(1) 13(1) 4461.245 4305.042 0.089609 0.036820 0.035853 18(1) 14(1) 2964.423 2890.608 0.089718 0.036813 0.035859 18(1) 15(1) 2960.784 2889.446 0.089710 0.036828 0.035854 18(1) 16(1) 2959.602 2884.554 0.089718 0.036832 0.035853 18(1) 17(1) 2952.285 2880.652 0.089732 0.036826 0.035854 19(1) 1(1) 4541.543 4374.749 0.089542 0.036843 0.035865 19(1) 2(1) 4537.791 4365.317 0.089659 0.036811 0.035843 19(1) 3(1) 4534.672 4352.612 0.089698 0.036797 0.035845 19(1) 4(1) 4528.574 4361.039 0.089688 0.036814 0.035854 19(1) 5(1) 4510.983 4340.711 0.089690 0.036814 0.035852 19(1) 6(1) 4506.095 4344.492 0.089686 0.036812 0.035846 19(1) 7(1) 4491.723 4315.088 0.089661 0.036778 0.035836 19(1) 8(1) 4480.946 4328.246 0.089662 0.036812 0.035841 19(1) 9(1) 4475.380 4303.131 0.089652 0.036821 0.035855 19(1) 10(1) 4471.223 4316.223 0.089728 0.036809 0.035834 19(1) 11(1) 4466.616 4304.906 0.089709 0.036814 0.035850 19(1) 12(1) 4459.565 4303.603 0.089608 0.036812 0.035851 19(1) 13(1) 4458.839 4301.452 0.089608 0.036817 0.035853 19(1) 14(1) 2962.017 2888.817 0.089716 0.036810 0.035860 19(1) 15(1) 2958.378 2886.042 0.089709 0.036825 0.035855 19(1) 16(1) 2957.196 2882.703 0.089717 0.036829 0.035853 19(1) 17(1) 2949.879 2877.716 0.089731 0.036823 0.035855 19(1) 18(1) 2908.102 2828.995 0.089690 0.036825 0.035859 20(1) 1(1) 4538.478 4370.036 0.089543 0.036845 0.035865 20(1) 2(1) 4534.726 4352.487 0.089660 0.036812 0.035843 20(1) 3(1) 4531.607 4358.293 0.089699 0.036799 0.035844 20(1) 4(1) 4525.509 4356.497 0.089689 0.036816 0.035853 20(1) 5(1) 4507.918 4336.587 0.089691 0.036816 0.035851 20(1) 6(1) 4503.030 4340.209 0.089687 0.036814 0.035846 20(1) 7(1) 4488.658 4308.840 0.089662 0.036780 0.035835 20(1) 8(1) 4477.881 4322.089 0.089663 0.036814 0.035841 20(1) 9(1) 4472.315 4298.675 0.089653 0.036823 0.035855 20(1) 10(1) 4468.158 4312.635 0.089729 0.036811 0.035834 20(1) 11(1) 4463.550 4299.923 0.089710 0.036816 0.035849 20(1) 12(1) 4456.500 4299.760 0.089609 0.036814 0.035850 20(1) 13(1) 4455.774 4297.466 0.089609 0.036819 0.035853 20(1) 14(1) 2958.952 2884.170 0.089717 0.036812 0.035859 20(1) 15(1) 2955.313 2882.442 0.089710 0.036827 0.035854 20(1) 16(1) 2954.131 2878.176 0.089718 0.036831 0.035853 20(1) 17(1) 2946.814 2873.868 0.089732 0.036825 0.035854 20(1) 18(1) 2905.037 2826.846 0.089691 0.036827 0.035859 20(1) 19(1) 2902.632 2829.521 0.089690 0.036824 0.035859 21(1) 1(1) 4506.118 4334.933 0.089493 0.036808 0.035832 21(1) 2(1) 4502.365 4333.496 0.089610 0.036776 0.035810 21(1) 3(1) 4499.246 4329.021 0.089649 0.036762 0.035812 21(1) 4(1) 4493.148 4321.736 0.089639 0.036779 0.035821 21(1) 5(1) 4475.557 4307.095 0.089641 0.036779 0.035819 21(1) 6(1) 4470.669 4310.670 0.089637 0.036777 0.035813 21(1) 7(1) 4456.298 4284.106 0.089612 0.036743 0.035803 21(1) 8(1) 4445.521 4292.372 0.089613 0.036777 0.035808 21(1) 9(1) 4439.954 4249.127 0.089603 0.036786 0.035822 21(1) 10(1) 4435.797 4281.530 0.089679 0.036774 0.035801 21(1) 11(1) 4431.190 4270.729 0.089660 0.036779 0.035817 21(1) 12(1) 4424.139 4268.480 0.089559 0.036777 0.035818 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0.036790 0.035823 22(1) 11(1) 4364.689 4205.234 0.089678 0.036795 0.035838 22(1) 12(1) 4357.638 4203.013 0.089577 0.036792 0.035839 22(1) 13(1) 4356.912 4201.689 0.089577 0.036797 0.035842 22(1) 14(1) 2860.090 2786.560 0.089685 0.036791 0.035849 22(1) 15(1) 2856.451 2784.233 0.089677 0.036805 0.035843 22(1) 16(1) 2855.269 2780.463 0.089685 0.036809 0.035842 22(1) 17(1) 2847.952 2774.992 0.089699 0.036803 0.035843 22(1) 18(1) 2806.175 2739.934 0.089659 0.036806 0.035848 22(1) 19(1) 2803.770 2737.604 0.089657 0.036803 0.035849 22(1) 20(1) 2800.704 2733.246 0.089658 0.036805 0.035848 22(1) 21(1) 2768.344 2704.055 0.089609 0.036768 0.035816 23(1) 1(1) 4433.851 4270.026 0.089515 0.036814 0.035855 23(1) 2(1) 4430.099 4262.003 0.089631 0.036782 0.035833 23(1) 3(1) 4426.980 4257.637 0.089670 0.036768 0.035834 23(1) 4(1) 4420.881 4256.183 0.089660 0.036785 0.035843 23(1) 5(1) 4403.291 4233.408 0.089662 0.036785 0.035842 23(1) 6(1) 4398.403 4237.836 0.089659 0.036783 0.035836 23(1) 7(1) 4384.031 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2717.878 2653.441 0.089699 0.036829 0.035854 27(1) 20(1) 2714.813 2648.440 0.089700 0.036831 0.035854 27(1) 21(1) 2682.453 2616.146 0.089650 0.036794 0.035821 27(1) 22(1) 2615.951 2551.794 0.089667 0.036809 0.035843 27(1) 23(1) 2610.186 2549.135 0.089671 0.036800 0.035844 27(1) 24(1) 2552.627 2490.931 0.089669 0.036813 0.035841 27(1) 25(1) 2548.836 2487.517 0.089709 0.036812 0.035836 27(1) 26(1) 2541.209 2471.462 0.089682 0.036817 0.035844 28(1) 1(1) 4314.172 4152.717 0.089486 0.036844 0.035859 28(1) 2(1) 4310.419 4144.571 0.089602 0.036811 0.035838 28(1) 3(1) 4307.300 4139.617 0.089641 0.036798 0.035839 28(1) 4(1) 4301.202 4138.835 0.089632 0.036815 0.035848 28(1) 5(1) 4283.611 4118.905 0.089633 0.036814 0.035846 28(1) 6(1) 4278.723 4123.197 0.089630 0.036812 0.035840 28(1) 7(1) 4264.352 4096.219 0.089605 0.036778 0.035830 28(1) 8(1) 4253.574 4101.440 0.089606 0.036812 0.035835 28(1) 9(1) 4248.008 4080.895 0.089596 0.036822 0.035849 28(1) 10(1) 4243.851 4091.290 0.089672 0.036810 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0.035863 31(1) 15(1) 2559.263 2504.364 0.089721 0.036819 0.035857 31(1) 16(1) 2558.081 2499.120 0.089728 0.036823 0.035856 31(1) 17(1) 2550.764 2494.773 0.089743 0.036817 0.035857 31(1) 18(1) 2508.988 2458.440 0.089702 0.036820 0.035862 31(1) 19(1) 2506.582 2456.239 0.089701 0.036816 0.035863 31(1) 20(1) 2503.517 2451.795 0.089702 0.036818 0.035862 31(1) 21(1) 2471.156 2422.608 0.089652 0.036781 0.035830 31(1) 22(1) 2404.655 2351.732 0.089669 0.036797 0.035851 31(1) 23(1) 2398.889 2350.662 0.089673 0.036787 0.035852 31(1) 24(1) 2341.330 2291.156 0.089670 0.036801 0.035850 31(1) 25(1) 2337.539 2288.516 0.089711 0.036800 0.035844 31(1) 26(1) 2329.913 2280.720 0.089684 0.036805 0.035853 31(1) 27(1) 2318.763 2270.464 0.089711 0.036823 0.035857 31(1) 28(1) 2279.210 2232.779 0.089644 0.036817 0.035857 31(1) 29(1) 2236.369 2189.078 0.089656 0.036786 0.035838 31(1) 30(1) 2158.439 2118.608 0.089690 0.036813 0.035857 32(1) 1(1) 4115.164 3953.437 0.089543 0.036839 0.035846 32(1) 2(1) 4111.412 3947.021 0.089660 0.036806 0.035825 32(1) 3(1) 4108.293 3942.636 0.089699 0.036793 0.035826 32(1) 4(1) 4102.195 3940.689 0.089689 0.036810 0.035835 32(1) 5(1) 4084.604 3920.755 0.089691 0.036809 0.035833 32(1) 6(1) 4079.716 3924.257 0.089687 0.036807 0.035827 32(1) 7(1) 4065.345 3898.772 0.089662 0.036773 0.035817 32(1) 8(1) 4054.567 3905.948 0.089663 0.036807 0.035822 32(1) 9(1) 4049.001 3881.880 0.089653 0.036817 0.035836 32(1) 10(1) 4044.844 3895.277 0.089729 0.036805 0.035816 32(1) 11(1) 4040.237 3884.329 0.089710 0.036810 0.035831 32(1) 12(1) 4033.186 3883.036 0.089609 0.036807 0.035832 32(1) 13(1) 4032.460 3881.014 0.089609 0.036812 0.035834 32(1) 14(1) 2535.638 2465.073 0.089717 0.036806 0.035841 32(1) 15(1) 2532.000 2467.592 0.089710 0.036820 0.035836 32(1) 16(1) 2530.817 2459.811 0.089718 0.036824 0.035834 32(1) 17(1) 2523.500 2458.071 0.089732 0.036818 0.035836 32(1) 18(1) 2481.724 2421.197 0.089691 0.036821 0.035840 32(1) 19(1) 2479.318 2419.726 0.089690 0.036818 0.035841 32(1) 20(1) 2476.253 2414.989 0.089691 0.036819 0.035840 32(1) 21(1) 2443.892 2381.849 0.089641 0.036783 0.035808 32(1) 22(1) 2377.391 2317.082 0.089658 0.036798 0.035830 32(1) 23(1) 2371.626 2314.271 0.089662 0.036789 0.035831 32(1) 24(1) 2314.067 2256.251 0.089660 0.036802 0.035828 32(1) 25(1) 2310.275 2253.405 0.089700 0.036801 0.035823 32(1) 26(1) 2302.649 2240.495 0.089673 0.036806 0.035831 32(1) 27(1) 2291.499 2230.388 0.089700 0.036824 0.035835 32(1) 28(1) 2251.946 2197.377 0.089634 0.036818 0.035835 32(1) 29(1) 2209.105 2154.186 0.089646 0.036787 0.035816 32(1) 30(1) 2131.175 2082.892 0.089679 0.036814 0.035835 32(1) 31(1) 2080.203 2035.795 0.089702 0.036812 0.035844 33(1) 1(1) 4111.834 3950.601 0.089488 0.036826 0.035853 33(1) 2(1) 4108.082 3943.413 0.089604 0.036793 0.035832 33(1) 3(1) 4104.963 3938.952 0.089643 0.036780 0.035833 33(1) 4(1) 4098.865 3937.087 0.089634 0.036797 0.035842 33(1) 5(1) 4081.274 3917.409 0.089635 0.036796 0.035840 33(1) 6(1) 4076.386 3920.667 0.089632 0.036794 0.035834 33(1) 7(1) 4062.015 3894.531 0.089606 0.036760 0.035824 33(1) 8(1) 4051.237 3902.680 0.089608 0.036794 0.035830 33(1) 9(1) 4045.671 3878.881 0.089598 0.036804 0.035843 33(1) 10(1) 4041.514 3891.769 0.089674 0.036792 0.035823 33(1) 11(1) 4036.907 3881.137 0.089655 0.036797 0.035838 33(1) 12(1) 4029.856 3879.104 0.089554 0.036794 0.035839 33(1) 13(1) 4029.130 3877.261 0.089554 0.036799 0.035841 33(1) 14(1) 2532.308 2463.909 0.089662 0.036793 0.035848 33(1) 15(1) 2528.669 2463.649 0.089654 0.036807 0.035843 33(1) 16(1) 2527.487 2458.059 0.089662 0.036811 0.035841 33(1) 17(1) 2520.170 2454.044 0.089676 0.036805 0.035843 33(1) 18(1) 2478.394 2417.975 0.089636 0.036808 0.035848 33(1) 19(1) 2475.988 2415.875 0.089634 0.036805 0.035848 33(1) 20(1) 2472.923 2411.453 0.089635 0.036807 0.035848 33(1) 21(1) 2440.562 2381.173 0.089586 0.036770 0.035815 33(1) 22(1) 2374.061 2311.217 0.089603 0.036785 0.035837 33(1) 23(1) 2368.295 2307.944 0.089607 0.036776 0.035838 33(1) 24(1) 2310.736 2251.290 0.089604 0.036789 0.035835 33(1) 25(1) 2306.945 2247.571 0.089644 0.036788 0.035830 33(1) 26(1) 2299.319 2239.390 0.089618 0.036793 0.035838 33(1) 27(1) 2288.169 2229.068 0.089645 0.036811 0.035842 33(1) 28(1) 2248.616 2192.396 0.089578 0.036805 0.035842 33(1) 29(1) 2205.774 2148.924 0.089590 0.036774 0.035823 33(1) 30(1) 2127.845 2077.820 0.089623 0.036802 0.035842 33(1) 31(1) 2076.873 2031.185 0.089646 0.036799 0.035851 33(1) 32(1) 2049.609 1991.582 0.089635 0.036800 0.035829 34(1) 1(1) 4069.653 3920.501 0.089446 0.036859 0.035859 34(1) 2(1) 4065.901 3914.491 0.089563 0.036826 0.035837 34(1) 3(1) 4062.782 3910.029 0.089602 0.036813 0.035838 34(1) 4(1) 4056.684 3907.319 0.089592 0.036830 0.035848 34(1) 5(1) 4039.093 3888.128 0.089594 0.036829 0.035846 34(1) 6(1) 4034.205 3891.673 0.089591 0.036827 0.035840 34(1) 7(1) 4019.834 3862.160 0.089565 0.036793 0.035830 34(1) 8(1) 4009.056 3873.360 0.089566 0.036827 0.035835 34(1) 9(1) 4003.490 3849.147 0.089556 0.036837 0.035849 34(1) 10(1) 3999.333 3862.428 0.089632 0.036825 0.035828 34(1) 11(1) 3994.726 3851.704 0.089614 0.036830 0.035844 34(1) 12(1) 3987.675 3848.247 0.089513 0.036827 0.035845 34(1) 13(1) 3986.949 3846.693 0.089512 0.036832 0.035847 34(1) 14(1) 2490.127 2433.430 0.089621 0.036825 0.035854 34(1) 15(1) 2486.488 2435.100 0.089613 0.036840 0.035848 34(1) 16(1) 2485.306 2427.698 0.089621 0.036844 0.035847 34(1) 17(1) 2477.989 2425.574 0.089635 0.036838 0.035848 34(1) 18(1) 2436.213 2388.657 0.089594 0.036841 0.035853 34(1) 19(1) 2433.807 2387.207 0.089593 0.036837 0.035854 34(1) 20(1) 2430.742 2382.459 0.089594 0.036839 0.035853 34(1) 21(1) 2398.381 2350.866 0.089544 0.036802 0.035821 34(1) 22(1) 2331.880 2285.053 0.089562 0.036818 0.035842 34(1) 23(1) 2326.114 2282.498 0.089566 0.036808 0.035843 34(1) 24(1) 2268.555 2224.251 0.089563 0.036822 0.035841 34(1) 25(1) 2264.764 2221.092 0.089603 0.036821 0.035835 34(1) 26(1) 2257.138 2206.099 0.089576 0.036826 0.035844 34(1) 27(1) 2245.988 2198.195 0.089603 0.036844 0.035848 34(1) 28(1) 2206.435 2165.128 0.089537 0.036838 0.035848 34(1) 29(1) 2163.593 2122.002 0.089549 0.036807 0.035829 34(1) 30(1) 2085.664 2050.559 0.089582 0.036834 0.035848 34(1) 31(1) 2034.692 2003.724 0.089605 0.036832 0.035856 34(1) 32(1) 2007.428 1964.591 0.089594 0.036833 0.035835 34(1) 33(1) 2004.098 1962.604 0.089539 0.036820 0.035842 35(1) 1(1) 4062.262 3912.485 0.089610 0.036820 0.035849 35(1) 2(1) 4058.510 3905.294 0.089727 0.036787 0.035827 35(1) 3(1) 4055.391 3900.827 0.089766 0.036774 0.035828 35(1) 4(1) 4049.293 3897.307 0.089756 0.036791 0.035837 35(1) 5(1) 4031.702 3878.878 0.089758 0.036790 0.035836 35(1) 6(1) 4026.814 3882.451 0.089754 0.036788 0.035830 35(1) 7(1) 4012.443 3854.210 0.089729 0.036754 0.035820 35(1) 8(1) 4001.665 3864.124 0.089730 0.036788 0.035825 35(1) 9(1) 3996.099 3839.824 0.089720 0.036798 0.035839 35(1) 10(1) 3991.942 3853.376 0.089796 0.036786 0.035818 35(1) 11(1) 3987.335 3842.493 0.089777 0.036791 0.035833 35(1) 12(1) 3980.284 3838.442 0.089676 0.036788 0.035834 35(1) 13(1) 3979.558 3836.862 0.089676 0.036793 0.035837 35(1) 14(1) 2482.736 2424.274 0.089784 0.036787 0.035844 35(1) 15(1) 2479.097 2425.901 0.089777 0.036801 0.035838 35(1) 16(1) 2477.915 2418.164 0.089785 0.036805 0.035837 35(1) 17(1) 2470.598 2416.337 0.089799 0.036799 0.035838 35(1) 18(1) 2428.822 2379.640 0.089758 0.036802 0.035843 35(1) 19(1) 2426.416 2377.913 0.089757 0.036799 0.035844 35(1) 20(1) 2423.351 2373.277 0.089758 0.036801 0.035843 35(1) 21(1) 2390.990 2341.496 0.089708 0.036764 0.035811 35(1) 22(1) 2324.489 2275.725 0.089725 0.036779 0.035832 35(1) 23(1) 2318.723 2273.198 0.089730 0.036770 0.035833 35(1) 24(1) 2261.164 2214.970 0.089727 0.036783 0.035831 35(1) 25(1) 2257.373 2211.639 0.089767 0.036782 0.035825 35(1) 26(1) 2249.747 2198.504 0.089740 0.036787 0.035834 35(1) 27(1) 2238.597 2187.892 0.089767 0.036805 0.035838 35(1) 28(1) 2199.044 2155.912 0.089701 0.036799 0.035838 35(1) 29(1) 2156.202 2112.751 0.089713 0.036768 0.035819 35(1) 30(1) 2078.273 2041.286 0.089746 0.036796 0.035838 35(1) 31(1) 2027.301 1994.622 0.089769 0.036793 0.035846 35(1) 32(1) 2000.037 1954.639 0.089758 0.036794 0.035825 35(1) 33(1) 1996.707 1953.134 0.089703 0.036781 0.035832 35(1) 34(1) 1954.526 1923.150 0.089661 0.036814 0.035837 36(1) 1(1) 4042.679 3891.647 0.089529 0.036824 0.035838 36(1) 2(1) 4038.927 3883.087 0.089646 0.036791 0.035816 36(1) 3(1) 4035.808 3878.721 0.089685 0.036778 0.035818 36(1) 4(1) 4029.710 3877.809 0.089675 0.036795 0.035827 36(1) 5(1) 4012.119 3857.067 0.089677 0.036794 0.035825 36(1) 6(1) 4007.231 3860.136 0.089673 0.036792 0.035819 36(1) 7(1) 3992.860 3835.131 0.089648 0.036758 0.035809 36(1) 8(1) 3982.082 3842.500 0.089649 0.036792 0.035814 36(1) 9(1) 3976.516 3819.867 0.089639 0.036802 0.035828 36(1) 10(1) 3972.359 3831.592 0.089715 0.036790 0.035807 36(1) 11(1) 3967.752 3821.350 0.089696 0.036795 0.035823 36(1) 12(1) 3960.701 3819.508 0.089595 0.036792 0.035824 36(1) 13(1) 3959.975 3817.656 0.089595 0.036797 0.035826 36(1) 14(1) 2463.153 2405.591 0.089703 0.036790 0.035833 36(1) 15(1) 2459.514 2403.971 0.089696 0.036805 0.035828 36(1) 16(1) 2458.332 2399.518 0.089704 0.036809 0.035826 36(1) 17(1) 2451.015 2394.043 0.089718 0.036803 0.035828 36(1) 18(1) 2409.239 2359.159 0.089677 0.036806 0.035832 36(1) 19(1) 2406.833 2356.968 0.089676 0.036803 0.035833 36(1) 20(1) 2403.768 2352.826 0.089677 0.036804 0.035832 36(1) 21(1) 2371.407 2323.130 0.089627 0.036768 0.035800 36(1) 22(1) 2304.906 2253.934 0.089644 0.036783 0.035822 36(1) 23(1) 2299.140 2251.033 0.089648 0.036773 0.035823 36(1) 24(1) 2241.581 2192.304 0.089646 0.036787 0.035820 36(1) 25(1) 2237.790 2189.582 0.089686 0.036786 0.035815 36(1) 26(1) 2230.164 2181.222 0.089659 0.036791 0.035823 36(1) 27(1) 2219.014 2170.818 0.089686 0.036809 0.035827 36(1) 28(1) 2179.461 2133.632 0.089620 0.036803 0.035827 36(1) 29(1) 2136.620 2089.231 0.089632 0.036772 0.035808 36(1) 30(1) 2058.690 2019.756 0.089665 0.036799 0.035827 36(1) 31(1) 2007.718 1973.167 0.089688 0.036797 0.035836 36(1) 32(1) 1980.454 1935.888 0.089677 0.036798 0.035814 36(1) 33(1) 1977.124 1929.475 0.089621 0.036785 0.035821 36(1) 34(1) 1934.943 1904.208 0.089580 0.036818 0.035827 36(1) 35(1) 1927.552 1894.948 0.089744 0.036779 0.035817 37(1) 1(1) 4019.648 3871.037 0.089504 0.036827 0.035867 37(1) 2(1) 4015.896 3862.754 0.089621 0.036794 0.035845 37(1) 3(1) 4012.777 3858.486 0.089660 0.036781 0.035846 37(1) 4(1) 4006.679 3857.143 0.089650 0.036798 0.035855 37(1) 5(1) 3989.088 3836.491 0.089651 0.036798 0.035854 37(1) 6(1) 3984.200 3840.355 0.089648 0.036796 0.035848 37(1) 7(1) 3969.828 3814.531 0.089623 0.036762 0.035837 37(1) 8(1) 3959.051 3820.278 0.089624 0.036796 0.035843 37(1) 9(1) 3953.485 3799.206 0.089614 0.036805 0.035857 37(1) 10(1) 3949.328 3810.026 0.089690 0.036793 0.035836 37(1) 11(1) 3944.721 3799.390 0.089671 0.036798 0.035851 37(1) 12(1) 3937.670 3798.122 0.089570 0.036795 0.035852 37(1) 13(1) 3936.944 3796.030 0.089570 0.036801 0.035855 37(1) 14(1) 2440.122 2384.905 0.089678 0.036794 0.035861 37(1) 15(1) 2436.483 2380.705 0.089671 0.036808 0.035856 37(1) 16(1) 2435.301 2378.708 0.089678 0.036813 0.035855 37(1) 17(1) 2427.984 2371.855 0.089693 0.036807 0.035856 37(1) 18(1) 2386.207 2338.296 0.089652 0.036809 0.035861 37(1) 19(1) 2383.802 2335.664 0.089651 0.036806 0.035862 37(1) 20(1) 2380.737 2331.600 0.089652 0.036808 0.035861 37(1) 21(1) 2348.376 2302.470 0.089602 0.036771 0.035829 37(1) 22(1) 2281.875 2234.095 0.089619 0.036787 0.035850 37(1) 23(1) 2276.109 2231.617 0.089623 0.036777 0.035851 37(1) 24(1) 2218.550 2171.589 0.089620 0.036790 0.035849 37(1) 25(1) 2214.759 2168.984 0.089661 0.036789 0.035843 37(1) 26(1) 2207.133 2160.588 0.089634 0.036795 0.035852 37(1) 27(1) 2195.983 2150.270 0.089661 0.036813 0.035856 37(1) 28(1) 2156.430 2112.136 0.089594 0.036806 0.035856 37(1) 29(1) 2113.588 2069.095 0.089606 0.036776 0.035837 37(1) 30(1) 2035.659 2000.040 0.089640 0.036803 0.035855 37(1) 31(1) 1984.687 1953.857 0.089662 0.036800 0.035864 37(1) 32(1) 1957.423 1915.997 0.089652 0.036801 0.035843 37(1) 33(1) 1954.093 1912.069 0.089596 0.036788 0.035850 37(1) 34(1) 1911.912 1883.634 0.089555 0.036821 0.035855 37(1) 35(1) 1904.521 1874.393 0.089719 0.036782 0.035845 37(1) 36(1) 1884.938 1853.810 0.089638 0.036786 0.035835 38(1) 1(1) 3952.746 3801.443 0.089500 0.036817 0.035838 38(1) 2(1) 3948.994 3794.224 0.089617 0.036784 0.035816 38(1) 3(1) 3945.875 3789.445 0.089656 0.036771 0.035818 38(1) 4(1) 3939.776 3787.548 0.089646 0.036788 0.035827 38(1) 5(1) 3922.186 3767.710 0.089648 0.036787 0.035825 38(1) 6(1) 3917.298 3770.851 0.089645 0.036785 0.035819 38(1) 7(1) 3902.926 3744.894 0.089619 0.036751 0.035809 38(1) 8(1) 3892.149 3752.469 0.089621 0.036785 0.035814 38(1) 9(1) 3886.583 3729.634 0.089611 0.036795 0.035828 38(1) 10(1) 3882.426 3741.872 0.089686 0.036783 0.035807 38(1) 11(1) 3877.818 3730.806 0.089668 0.036788 0.035823 38(1) 12(1) 3870.768 3728.902 0.089567 0.036785 0.035824 38(1) 13(1) 3870.042 3726.965 0.089566 0.036790 0.035826 38(1) 14(1) 2373.220 2315.264 0.089675 0.036784 0.035833 38(1) 15(1) 2369.581 2312.672 0.089667 0.036798 0.035828 38(1) 16(1) 2368.398 2309.034 0.089675 0.036802 0.035826 38(1) 17(1) 2361.081 2302.416 0.089689 0.036796 0.035828 38(1) 18(1) 2319.305 2268.690 0.089649 0.036799 0.035832 38(1) 19(1) 2316.899 2265.982 0.089647 0.036796 0.035833 38(1) 20(1) 2313.834 2261.892 0.089648 0.036798 0.035832 38(1) 21(1) 2281.474 2232.917 0.089598 0.036761 0.035800 38(1) 22(1) 2214.972 2163.649 0.089616 0.036776 0.035822 38(1) 23(1) 2209.207 2161.144 0.089620 0.036767 0.035823 38(1) 24(1) 2151.648 2102.867 0.089617 0.036780 0.035820 38(1) 25(1) 2147.857 2100.143 0.089657 0.036779 0.035815 38(1) 26(1) 2140.230 2091.037 0.089630 0.036784 0.035823 38(1) 27(1) 2129.081 2080.590 0.089657 0.036802 0.035827 38(1) 28(1) 2089.528 2042.984 0.089591 0.036796 0.035827 38(1) 29(1) 2046.686 2000.865 0.089603 0.036765 0.035808 38(1) 30(1) 1968.756 1929.641 0.089636 0.036793 0.035827 38(1) 31(1) 1917.784 1883.341 0.089659 0.036790 0.035835 38(1) 32(1) 1890.521 1846.099 0.089648 0.036791 0.035814 38(1) 33(1) 1887.190 1840.902 0.089593 0.036778 0.035821 38(1) 34(1) 1845.009 1814.093 0.089551 0.036811 0.035827 38(1) 35(1) 1837.618 1804.830 0.089715 0.036772 0.035816 38(1) 36(1) 1818.036 1782.070 0.089634 0.036776 0.035806 38(1) 37(1) 1795.004 1761.313 0.089609 0.036779 0.035834 39(1) 1(1) 3939.520 3787.789 0.089446 0.036824 0.035844 39(1) 2(1) 3935.768 3779.515 0.089563 0.036791 0.035822 39(1) 3(1) 3932.649 3775.894 0.089601 0.036778 0.035823 39(1) 4(1) 3926.550 3773.949 0.089592 0.036795 0.035832 39(1) 5(1) 3908.960 3754.509 0.089593 0.036795 0.035831 39(1) 6(1) 3904.072 3757.705 0.089590 0.036793 0.035825 39(1) 7(1) 3889.700 3731.301 0.089565 0.036759 0.035815 39(1) 8(1) 3878.923 3739.947 0.089566 0.036793 0.035820 39(1) 9(1) 3873.357 3716.001 0.089556 0.036802 0.035834 39(1) 10(1) 3869.200 3728.220 0.089632 0.036790 0.035813 39(1) 11(1) 3864.592 3718.055 0.089613 0.036795 0.035828 39(1) 12(1) 3857.542 3715.925 0.089512 0.036793 0.035829 39(1) 13(1) 3856.815 3714.135 0.089512 0.036798 0.035832 39(1) 14(1) 2359.994 2301.791 0.089620 0.036791 0.035839 39(1) 15(1) 2356.355 2300.912 0.089612 0.036806 0.035833 39(1) 16(1) 2355.172 2295.229 0.089620 0.036810 0.035832 39(1) 17(1) 2347.855 2290.313 0.089635 0.036804 0.035833 39(1) 18(1) 2306.079 2255.223 0.089594 0.036806 0.035838 39(1) 19(1) 2303.673 2252.877 0.089593 0.036803 0.035839 39(1) 20(1) 2300.608 2248.814 0.089594 0.036805 0.035838 39(1) 21(1) 2268.248 2219.264 0.089544 0.036768 0.035806 39(1) 22(1) 2201.746 2148.833 0.089561 0.036784 0.035827 39(1) 23(1) 2195.981 2146.266 0.089565 0.036774 0.035828 39(1) 24(1) 2138.422 2089.036 0.089562 0.036788 0.035826 39(1) 25(1) 2134.631 2085.339 0.089603 0.036786 0.035820 39(1) 26(1) 2127.004 2077.372 0.089576 0.036792 0.035829 39(1) 27(1) 2115.855 2067.027 0.089603 0.036810 0.035833 39(1) 28(1) 2076.302 2029.342 0.089536 0.036804 0.035833 39(1) 29(1) 2033.460 1986.414 0.089548 0.036773 0.035814 39(1) 30(1) 1955.530 1915.410 0.089582 0.036800 0.035833 39(1) 31(1) 1904.558 1869.117 0.089604 0.036797 0.035841 39(1) 32(1) 1877.295 1832.087 0.089594 0.036798 0.035820 39(1) 33(1) 1873.964 1825.832 0.089538 0.036786 0.035827 39(1) 34(1) 1831.783 1800.270 0.089497 0.036818 0.035832 39(1) 35(1) 1824.392 1791.047 0.089661 0.036780 0.035822 39(1) 36(1) 1804.809 1768.045 0.089580 0.036783 0.035812 39(1) 37(1) 1781.778 1748.422 0.089554 0.036787 0.035840 39(1) 38(1) 1714.876 1678.308 0.089551 0.036777 0.035811 40(1) 1(1) 3935.299 3785.905 0.089517 0.036822 0.035827 40(1) 2(1) 3931.546 3777.265 0.089634 0.036790 0.035805 40(1) 3(1) 3928.427 3772.045 0.089673 0.036776 0.035806 40(1) 4(1) 3922.329 3771.860 0.089663 0.036793 0.035815 40(1) 5(1) 3904.738 3752.131 0.089665 0.036793 0.035813 40(1) 6(1) 3899.851 3755.719 0.089661 0.036791 0.035807 40(1) 7(1) 3885.479 3729.494 0.089636 0.036757 0.035797 40(1) 8(1) 3874.702 3736.456 0.089637 0.036791 0.035803 40(1) 9(1) 3869.135 3713.990 0.089627 0.036800 0.035816 40(1) 10(1) 3864.978 3726.118 0.089703 0.036788 0.035796 40(1) 11(1) 3860.371 3715.842 0.089684 0.036793 0.035811 40(1) 12(1) 3853.320 3713.630 0.089583 0.036791 0.035812 40(1) 13(1) 3852.594 3711.742 0.089583 0.036796 0.035814 40(1) 14(1) 2355.772 2299.935 0.089691 0.036789 0.035821 40(1) 15(1) 2352.134 2299.354 0.089684 0.036804 0.035816 40(1) 16(1) 2350.951 2293.619 0.089692 0.036808 0.035814 40(1) 17(1) 2343.634 2289.364 0.089706 0.036802 0.035816 40(1) 18(1) 2301.858 2253.428 0.089665 0.036804 0.035821 40(1) 19(1) 2299.452 2250.595 0.089664 0.036801 0.035821 40(1) 20(1) 2296.387 2246.239 0.089665 0.036803 0.035821 40(1) 21(1) 2264.026 2217.262 0.089615 0.036766 0.035788 40(1) 22(1) 2197.525 2149.176 0.089632 0.036782 0.035810 40(1) 23(1) 2191.760 2145.855 0.089636 0.036772 0.035811 40(1) 24(1) 2134.201 2087.504 0.089634 0.036786 0.035808 40(1) 25(1) 2130.409 2084.632 0.089674 0.036784 0.035803 40(1) 26(1) 2122.783 2075.162 0.089647 0.036790 0.035812 40(1) 27(1) 2111.634 2064.996 0.089674 0.036808 0.035815 40(1) 28(1) 2072.080 2028.706 0.089608 0.036802 0.035815 40(1) 29(1) 2029.239 1986.097 0.089620 0.036771 0.035796 40(1) 30(1) 1951.309 1914.669 0.089653 0.036798 0.035815 40(1) 31(1) 1900.337 1867.973 0.089676 0.036796 0.035824 40(1) 32(1) 1873.073 1830.892 0.089665 0.036797 0.035802 40(1) 33(1) 1869.743 1826.367 0.089609 0.036784 0.035809 40(1) 34(1) 1827.562 1798.460 0.089568 0.036816 0.035815 40(1) 35(1) 1820.171 1789.167 0.089732 0.036778 0.035805 40(1) 36(1) 1800.588 1767.694 0.089651 0.036782 0.035794 40(1) 37(1) 1777.557 1747.570 0.089626 0.036785 0.035823 40(1) 38(1) 1710.655 1676.937 0.089622 0.036775 0.035794 40(1) 39(1) 1697.429 1663.314 0.089568 0.036782 0.035800 41(1) 1(1) 3874.362 3728.068 0.089520 0.036781 0.035836 41(1) 2(1) 3870.610 3718.133 0.089637 0.036749 0.035815 41(1) 3(1) 3867.490 3715.549 0.089676 0.036735 0.035816 41(1) 4(1) 3861.392 3714.147 0.089666 0.036752 0.035825 41(1) 5(1) 3843.801 3693.960 0.089668 0.036752 0.035823 41(1) 6(1) 3838.914 3697.612 0.089664 0.036750 0.035817 41(1) 7(1) 3824.542 3671.290 0.089639 0.036716 0.035807 41(1) 8(1) 3813.765 3678.864 0.089640 0.036750 0.035812 41(1) 9(1) 3808.199 3656.188 0.089630 0.036759 0.035826 41(1) 10(1) 3804.041 3668.471 0.089706 0.036747 0.035806 41(1) 11(1) 3799.434 3657.677 0.089687 0.036752 0.035821 41(1) 12(1) 3792.384 3655.516 0.089586 0.036750 0.035822 41(1) 13(1) 3791.657 3653.633 0.089586 0.036755 0.035824 41(1) 14(1) 2294.835 2242.085 0.089694 0.036748 0.035831 41(1) 15(1) 2291.197 2241.066 0.089687 0.036763 0.035826 41(1) 16(1) 2290.014 2235.746 0.089695 0.036767 0.035824 41(1) 17(1) 2282.697 2231.361 0.089709 0.036761 0.035826 41(1) 18(1) 2240.921 2194.961 0.089668 0.036763 0.035831 41(1) 19(1) 2238.515 2193.536 0.089667 0.036760 0.035831 41(1) 20(1) 2235.450 2188.391 0.089668 0.036762 0.035830 41(1) 21(1) 2203.090 2159.397 0.089618 0.036725 0.035798 41(1) 22(1) 2136.588 2090.995 0.089635 0.036741 0.035820 41(1) 23(1) 2130.823 2088.465 0.089639 0.036731 0.035821 41(1) 24(1) 2073.264 2031.140 0.089636 0.036745 0.035818 41(1) 25(1) 2069.473 2028.581 0.089677 0.036743 0.035813 41(1) 26(1) 2061.846 2017.305 0.089650 0.036749 0.035821 41(1) 27(1) 2050.697 2007.101 0.089677 0.036767 0.035825 41(1) 28(1) 2011.144 1970.404 0.089610 0.036761 0.035825 41(1) 29(1) 1968.302 1927.674 0.089623 0.036730 0.035806 41(1) 30(1) 1890.372 1856.984 0.089656 0.036757 0.035825 41(1) 31(1) 1839.400 1810.084 0.089679 0.036754 0.035834 41(1) 32(1) 1812.136 1773.090 0.089668 0.036755 0.035812 41(1) 33(1) 1808.806 1769.152 0.089612 0.036743 0.035819 41(1) 34(1) 1766.625 1740.489 0.089571 0.036775 0.035825 41(1) 35(1) 1759.234 1731.252 0.089735 0.036737 0.035815 41(1) 36(1) 1739.651 1710.151 0.089654 0.036740 0.035804 41(1) 37(1) 1716.620 1689.627 0.089629 0.036744 0.035833 41(1) 38(1) 1649.718 1619.693 0.089625 0.036734 0.035804 41(1) 39(1) 1636.492 1605.622 0.089571 0.036741 0.035810 41(1) 40(1) 1632.271 1601.886 0.089642 0.036739 0.035792 42(1) 1(1) 3808.137 3661.323 0.089592 0.036772 0.035817 42(1) 2(1) 3804.385 3652.650 0.089709 0.036740 0.035795 42(1) 3(1) 3801.266 3646.241 0.089748 0.036726 0.035796 42(1) 4(1) 3795.168 3647.461 0.089738 0.036743 0.035805 42(1) 5(1) 3777.577 3627.112 0.089740 0.036743 0.035803 42(1) 6(1) 3772.689 3630.811 0.089737 0.036741 0.035797 42(1) 7(1) 3758.317 3604.769 0.089711 0.036707 0.035787 42(1) 8(1) 3747.540 3613.140 0.089713 0.036741 0.035793 42(1) 9(1) 3741.974 3589.507 0.089703 0.036750 0.035806 42(1) 10(1) 3737.817 3601.952 0.089779 0.036738 0.035786 42(1) 11(1) 3733.209 3591.101 0.089760 0.036743 0.035801 42(1) 12(1) 3726.159 3589.081 0.089659 0.036741 0.035802 42(1) 13(1) 3725.433 3587.253 0.089659 0.036746 0.035804 42(1) 14(1) 2228.611 2175.168 0.089767 0.036739 0.035811 42(1) 15(1) 2224.972 2174.391 0.089759 0.036754 0.035806 42(1) 16(1) 2223.790 2169.076 0.089767 0.036758 0.035804 42(1) 17(1) 2216.473 2164.765 0.089781 0.036752 0.035806 42(1) 18(1) 2174.696 2129.220 0.089741 0.036754 0.035811 42(1) 19(1) 2172.291 2130.097 0.089739 0.036751 0.035811 42(1) 20(1) 2169.225 2122.095 0.089740 0.036753 0.035811 42(1) 21(1) 2136.865 2092.657 0.089691 0.036716 0.035778 42(1) 22(1) 2070.363 2024.315 0.089708 0.036732 0.035800 42(1) 23(1) 2064.598 2021.855 0.089712 0.036722 0.035801 42(1) 24(1) 2007.039 1963.414 0.089709 0.036736 0.035798 42(1) 25(1) 2003.248 1959.325 0.089749 0.036734 0.035793 42(1) 26(1) 1995.622 1950.386 0.089723 0.036740 0.035802 42(1) 27(1) 1984.472 1940.407 0.089749 0.036758 0.035805 42(1) 28(1) 1944.919 1903.994 0.089683 0.036752 0.035805 42(1) 29(1) 1902.077 1860.761 0.089695 0.036721 0.035786 42(1) 30(1) 1824.148 1790.307 0.089728 0.036748 0.035805 42(1) 31(1) 1773.176 1743.676 0.089751 0.036746 0.035814 42(1) 32(1) 1745.912 1706.381 0.089740 0.036747 0.035792 42(1) 33(1) 1742.582 1702.528 0.089685 0.036734 0.035799 42(1) 34(1) 1700.401 1674.198 0.089644 0.036766 0.035805 42(1) 35(1) 1693.010 1664.464 0.089808 0.036728 0.035795 42(1) 36(1) 1673.427 1643.476 0.089726 0.036732 0.035784 42(1) 37(1) 1650.396 1623.210 0.089701 0.036735 0.035813 42(1) 38(1) 1583.493 1553.354 0.089698 0.036725 0.035784 42(1) 39(1) 1570.267 1539.118 0.089643 0.036732 0.035790 42(1) 40(1) 1566.046 1537.065 0.089714 0.036730 0.035772 42(1) 41(1) 1505.109 1479.645 0.089717 0.036689 0.035782 43(1) 1(1) 3802.173 3657.599 0.089530 0.036787 0.035814 43(1) 2(1) 3798.420 3650.276 0.089647 0.036755 0.035792 43(1) 3(1) 3795.301 3646.563 0.089686 0.036741 0.035793 43(1) 4(1) 3789.203 3643.939 0.089676 0.036758 0.035802 43(1) 5(1) 3771.612 3624.580 0.089678 0.036758 0.035801 43(1) 6(1) 3766.724 3628.117 0.089675 0.036756 0.035795 43(1) 7(1) 3752.353 3598.654 0.089649 0.036722 0.035785 43(1) 8(1) 3741.575 3609.797 0.089651 0.036756 0.035790 43(1) 9(1) 3736.009 3586.157 0.089640 0.036765 0.035804 43(1) 10(1) 3731.852 3597.895 0.089716 0.036753 0.035783 43(1) 11(1) 3727.245 3588.035 0.089698 0.036758 0.035798 43(1) 12(1) 3720.194 3584.688 0.089597 0.036756 0.035799 43(1) 13(1) 3719.468 3583.089 0.089596 0.036761 0.035802 43(1) 14(1) 2222.646 2171.601 0.089705 0.036754 0.035809 43(1) 15(1) 2219.008 2171.675 0.089697 0.036769 0.035803 43(1) 16(1) 2217.825 2165.587 0.089705 0.036773 0.035802 43(1) 17(1) 2210.508 2161.898 0.089719 0.036767 0.035803 43(1) 18(1) 2168.732 2128.129 0.089678 0.036769 0.035808 43(1) 19(1) 2166.326 2124.877 0.089677 0.036766 0.035809 43(1) 20(1) 2163.261 2119.548 0.089678 0.036768 0.035808 43(1) 21(1) 2130.900 2089.934 0.089628 0.036731 0.035776 43(1) 22(1) 2064.399 2021.490 0.089646 0.036747 0.035797 43(1) 23(1) 2058.634 2018.856 0.089650 0.036737 0.035798 43(1) 24(1) 2001.075 1960.801 0.089647 0.036751 0.035796 43(1) 25(1) 1997.283 1957.323 0.089687 0.036749 0.035790 43(1) 26(1) 1989.657 1947.711 0.089660 0.036755 0.035799 43(1) 27(1) 1978.508 1936.690 0.089687 0.036773 0.035803 43(1) 28(1) 1938.954 1901.615 0.089621 0.036767 0.035803 43(1) 29(1) 1896.113 1858.413 0.089633 0.036736 0.035784 43(1) 30(1) 1818.183 1787.077 0.089666 0.036763 0.035803 43(1) 31(1) 1767.211 1740.540 0.089689 0.036760 0.035811 43(1) 32(1) 1739.947 1703.731 0.089678 0.036762 0.035790 43(1) 33(1) 1736.617 1699.912 0.089623 0.036749 0.035797 43(1) 34(1) 1694.436 1672.648 0.089581 0.036781 0.035802 43(1) 35(1) 1687.045 1662.545 0.089745 0.036743 0.035792 43(1) 36(1) 1667.462 1640.616 0.089664 0.036746 0.035782 43(1) 37(1) 1644.431 1620.210 0.089639 0.036750 0.035810 43(1) 38(1) 1577.529 1550.470 0.089636 0.036740 0.035782 43(1) 39(1) 1564.303 1536.653 0.089581 0.036747 0.035787 43(1) 40(1) 1560.081 1534.039 0.089652 0.036745 0.035770 43(1) 41(1) 1499.145 1476.098 0.089655 0.036704 0.035780 43(1) 42(1) 1432.920 1409.169 0.089728 0.036695 0.035760 44(1) 1(1) 3790.584 3646.923 0.089313 0.036820 0.035820 44(1) 2(1) 3786.831 3638.798 0.089430 0.036787 0.035798 44(1) 3(1) 3783.712 3634.624 0.089469 0.036774 0.035799 44(1) 4(1) 3777.614 3633.190 0.089459 0.036791 0.035808 44(1) 5(1) 3760.023 3612.912 0.089461 0.036790 0.035806 44(1) 6(1) 3755.135 3616.368 0.089458 0.036788 0.035801 44(1) 7(1) 3740.764 3590.347 0.089432 0.036754 0.035790 44(1) 8(1) 3729.986 3596.340 0.089434 0.036788 0.035796 44(1) 9(1) 3724.420 3575.244 0.089424 0.036798 0.035810 44(1) 10(1) 3720.263 3588.011 0.089499 0.036786 0.035789 44(1) 11(1) 3715.656 3576.963 0.089481 0.036791 0.035804 44(1) 12(1) 3708.605 3574.374 0.089380 0.036788 0.035805 44(1) 13(1) 3707.879 3572.502 0.089379 0.036793 0.035808 44(1) 14(1) 2211.057 2160.884 0.089488 0.036787 0.035814 44(1) 15(1) 2207.419 2160.109 0.089480 0.036801 0.035809 44(1) 16(1) 2206.236 2154.878 0.089488 0.036805 0.035808 44(1) 17(1) 2198.919 2150.202 0.089502 0.036799 0.035809 44(1) 18(1) 2157.143 2114.175 0.089462 0.036802 0.035814 44(1) 19(1) 2154.737 2113.340 0.089460 0.036799 0.035814 44(1) 20(1) 2151.672 2108.355 0.089461 0.036801 0.035814 44(1) 21(1) 2119.311 2078.622 0.089411 0.036764 0.035781 44(1) 22(1) 2052.810 2008.780 0.089429 0.036779 0.035803 44(1) 23(1) 2047.045 2007.894 0.089433 0.036770 0.035804 44(1) 24(1) 1989.486 1949.412 0.089430 0.036783 0.035802 44(1) 25(1) 1985.694 1946.136 0.089470 0.036782 0.035796 44(1) 26(1) 1978.068 1935.432 0.089444 0.036787 0.035805 44(1) 27(1) 1966.919 1926.219 0.089470 0.036805 0.035809 44(1) 28(1) 1927.365 1890.360 0.089404 0.036799 0.035809 44(1) 29(1) 1884.524 1846.773 0.089416 0.036768 0.035789 44(1) 30(1) 1806.594 1775.941 0.089449 0.036796 0.035808 44(1) 31(1) 1755.622 1729.838 0.089472 0.036793 0.035817 44(1) 32(1) 1728.358 1692.288 0.089461 0.036794 0.035795 44(1) 33(1) 1725.028 1689.691 0.089406 0.036781 0.035803 44(1) 34(1) 1682.847 1660.644 0.089365 0.036814 0.035808 44(1) 35(1) 1675.456 1650.717 0.089528 0.036775 0.035798 44(1) 36(1) 1655.873 1629.613 0.089447 0.036779 0.035787 44(1) 37(1) 1632.842 1609.441 0.089422 0.036782 0.035816 44(1) 38(1) 1565.940 1539.055 0.089419 0.036772 0.035787 44(1) 39(1) 1552.714 1525.357 0.089364 0.036780 0.035793 44(1) 40(1) 1548.492 1523.276 0.089435 0.036778 0.035776 44(1) 41(1) 1487.556 1466.081 0.089438 0.036737 0.035786 44(1) 42(1) 1421.331 1396.235 0.089511 0.036728 0.035766 44(1) 43(1) 1415.366 1394.902 0.089449 0.036743 0.035763 45(1) 1(1) 3742.683 3598.894 0.089463 0.036797 0.035817 45(1) 2(1) 3738.931 3591.728 0.089580 0.036764 0.035795 45(1) 3(1) 3735.812 3587.515 0.089619 0.036751 0.035796 45(1) 4(1) 3729.713 3585.225 0.089609 0.036768 0.035805 45(1) 5(1) 3712.122 3565.298 0.089611 0.036768 0.035804 45(1) 6(1) 3707.235 3568.762 0.089607 0.036766 0.035798 45(1) 7(1) 3692.863 3540.913 0.089582 0.036732 0.035788 45(1) 8(1) 3682.086 3550.490 0.089583 0.036766 0.035793 45(1) 9(1) 3676.520 3527.363 0.089573 0.036775 0.035807 45(1) 10(1) 3672.362 3538.261 0.089649 0.036763 0.035786 45(1) 11(1) 3667.755 3528.670 0.089630 0.036768 0.035801 45(1) 12(1) 3660.705 3525.671 0.089529 0.036766 0.035802 45(1) 13(1) 3659.978 3523.983 0.089529 0.036771 0.035805 45(1) 14(1) 2163.157 2112.686 0.089637 0.036764 0.035812 45(1) 15(1) 2159.518 2113.679 0.089630 0.036779 0.035806 45(1) 16(1) 2158.335 2106.166 0.089638 0.036783 0.035805 45(1) 17(1) 2151.018 2102.730 0.089652 0.036777 0.035806 45(1) 18(1) 2109.242 2067.374 0.089611 0.036779 0.035811 45(1) 19(1) 2106.836 2065.669 0.089610 0.036776 0.035812 45(1) 20(1) 2103.771 2061.246 0.089611 0.036778 0.035811 45(1) 21(1) 2071.411 2030.797 0.089561 0.036741 0.035779 45(1) 22(1) 2004.909 1961.134 0.089578 0.036757 0.035800 45(1) 23(1) 1999.144 1959.910 0.089582 0.036747 0.035801 45(1) 24(1) 1941.585 1901.731 0.089579 0.036760 0.035799 45(1) 25(1) 1937.794 1898.270 0.089620 0.036759 0.035793 45(1) 26(1) 1930.167 1889.245 0.089593 0.036765 0.035802 45(1) 27(1) 1919.018 1878.120 0.089620 0.036783 0.035806 45(1) 28(1) 1879.465 1842.642 0.089553 0.036776 0.035806 45(1) 29(1) 1836.623 1798.576 0.089565 0.036746 0.035787 45(1) 30(1) 1758.693 1727.995 0.089599 0.036773 0.035806 45(1) 31(1) 1707.721 1681.493 0.089622 0.036770 0.035814 45(1) 32(1) 1680.457 1644.639 0.089611 0.036771 0.035793 45(1) 33(1) 1677.127 1640.940 0.089555 0.036759 0.035800 45(1) 34(1) 1634.946 1613.481 0.089514 0.036791 0.035805 45(1) 35(1) 1627.555 1603.868 0.089678 0.036752 0.035795 45(1) 36(1) 1607.972 1582.205 0.089597 0.036756 0.035785 45(1) 37(1) 1584.941 1561.397 0.089572 0.036760 0.035813 45(1) 38(1) 1518.039 1491.916 0.089568 0.036750 0.035785 45(1) 39(1) 1504.813 1477.105 0.089513 0.036757 0.035790 45(1) 40(1) 1500.592 1474.832 0.089585 0.036755 0.035773 45(1) 41(1) 1439.655 1414.090 0.089588 0.036714 0.035783 45(1) 42(1) 1373.430 1350.564 0.089660 0.036705 0.035763 45(1) 43(1) 1367.466 1346.433 0.089598 0.036720 0.035760 45(1) 44(1) 1355.877 1336.608 0.089381 0.036752 0.035766 46(1) 1(1) 3680.001 3537.682 0.089503 0.036787 0.035804 46(1) 2(1) 3676.249 3530.484 0.089620 0.036754 0.035782 46(1) 3(1) 3673.130 3525.667 0.089659 0.036741 0.035784 46(1) 4(1) 3667.032 3523.706 0.089649 0.036758 0.035793 46(1) 5(1) 3649.441 3503.801 0.089651 0.036757 0.035791 46(1) 6(1) 3644.553 3507.269 0.089648 0.036755 0.035785 46(1) 7(1) 3630.181 3481.153 0.089622 0.036721 0.035775 46(1) 8(1) 3619.404 3487.482 0.089624 0.036755 0.035780 46(1) 9(1) 3613.838 3465.820 0.089613 0.036765 0.035794 46(1) 10(1) 3609.681 3476.997 0.089689 0.036753 0.035773 46(1) 11(1) 3605.074 3467.159 0.089671 0.036758 0.035789 46(1) 12(1) 3598.023 3465.461 0.089570 0.036755 0.035790 46(1) 13(1) 3597.297 3463.553 0.089569 0.036760 0.035792 46(1) 14(1) 2100.475 2051.304 0.089678 0.036754 0.035799 46(1) 15(1) 2096.836 2050.341 0.089670 0.036768 0.035794 46(1) 16(1) 2095.654 2045.151 0.089678 0.036772 0.035792 46(1) 17(1) 2088.337 2041.292 0.089692 0.036766 0.035794 46(1) 18(1) 2046.560 2006.411 0.089651 0.036769 0.035798 46(1) 19(1) 2044.155 2002.937 0.089650 0.036766 0.035799 46(1) 20(1) 2041.089 1999.706 0.089651 0.036768 0.035798 46(1) 21(1) 2008.729 1969.068 0.089601 0.036731 0.035766 46(1) 22(1) 1942.228 1900.869 0.089619 0.036746 0.035788 46(1) 23(1) 1936.462 1898.355 0.089623 0.036737 0.035789 46(1) 24(1) 1878.903 1840.066 0.089620 0.036750 0.035786 46(1) 25(1) 1875.112 1836.112 0.089660 0.036749 0.035781 46(1) 26(1) 1867.486 1826.211 0.089633 0.036754 0.035789 46(1) 27(1) 1856.336 1816.893 0.089660 0.036772 0.035793 46(1) 28(1) 1816.783 1780.835 0.089594 0.036766 0.035793 46(1) 29(1) 1773.941 1737.134 0.089606 0.036735 0.035774 46(1) 30(1) 1696.012 1666.211 0.089639 0.036763 0.035793 46(1) 31(1) 1645.040 1620.022 0.089662 0.036760 0.035802 46(1) 32(1) 1617.776 1581.600 0.089651 0.036761 0.035780 46(1) 33(1) 1614.446 1578.889 0.089596 0.036748 0.035787 46(1) 34(1) 1572.265 1550.262 0.089554 0.036781 0.035793 46(1) 35(1) 1564.874 1541.064 0.089718 0.036742 0.035783 46(1) 36(1) 1545.291 1520.290 0.089637 0.036746 0.035772 46(1) 37(1) 1522.260 1500.743 0.089612 0.036749 0.035800 46(1) 38(1) 1455.357 1430.340 0.089609 0.036739 0.035772 46(1) 39(1) 1442.131 1415.847 0.089554 0.036747 0.035778 46(1) 40(1) 1437.910 1410.848 0.089625 0.036745 0.035760 46(1) 41(1) 1376.973 1355.567 0.089628 0.036704 0.035770 46(1) 42(1) 1310.748 1290.232 0.089701 0.036695 0.035750 46(1) 43(1) 1304.784 1286.977 0.089639 0.036710 0.035748 46(1) 44(1) 1293.195 1275.452 0.089422 0.036742 0.035753 46(1) 45(1) 1245.294 1225.981 0.089571 0.036719 0.035751 47(1) 1(1) 3583.967 3446.869 0.089548 0.036832 0.035864 47(1) 2(1) 3580.214 3439.227 0.089665 0.036799 0.035842 47(1) 3(1) 3577.095 3434.822 0.089704 0.036786 0.035843 47(1) 4(1) 3570.997 3432.991 0.089694 0.036803 0.035853 47(1) 5(1) 3553.406 3412.552 0.089696 0.036802 0.035851 47(1) 6(1) 3548.518 3416.200 0.089693 0.036800 0.035845 47(1) 7(1) 3534.147 3390.375 0.089667 0.036766 0.035835 47(1) 8(1) 3523.369 3398.186 0.089669 0.036800 0.035840 47(1) 9(1) 3517.803 3375.036 0.089659 0.036810 0.035854 47(1) 10(1) 3513.646 3387.534 0.089735 0.036798 0.035833 47(1) 11(1) 3509.039 3376.353 0.089716 0.036803 0.035849 47(1) 12(1) 3501.988 3374.398 0.089615 0.036800 0.035850 47(1) 13(1) 3501.262 3372.471 0.089615 0.036805 0.035852 47(1) 14(1) 2004.440 1960.705 0.089723 0.036798 0.035859 47(1) 15(1) 2000.802 1960.522 0.089715 0.036813 0.035853 47(1) 16(1) 1999.619 1954.730 0.089723 0.036817 0.035852 47(1) 17(1) 1992.302 1950.655 0.089737 0.036811 0.035853 47(1) 18(1) 1950.526 1914.442 0.089697 0.036814 0.035858 47(1) 19(1) 1948.120 1912.293 0.089695 0.036811 0.035859 47(1) 20(1) 1945.055 1908.272 0.089696 0.036812 0.035858 47(1) 21(1) 1912.694 1878.211 0.089647 0.036776 0.035826 47(1) 22(1) 1846.193 1810.176 0.089664 0.036791 0.035847 47(1) 23(1) 1840.428 1807.086 0.089668 0.036781 0.035848 47(1) 24(1) 1782.869 1750.002 0.089665 0.036795 0.035846 47(1) 25(1) 1779.077 1747.342 0.089705 0.036794 0.035840 47(1) 26(1) 1771.451 1736.350 0.089679 0.036799 0.035849 47(1) 27(1) 1760.301 1725.947 0.089705 0.036817 0.035853 47(1) 28(1) 1720.748 1690.224 0.089639 0.036811 0.035853 47(1) 29(1) 1677.907 1646.592 0.089651 0.036780 0.035834 47(1) 30(1) 1599.977 1575.208 0.089684 0.036807 0.035853 47(1) 31(1) 1549.005 1529.077 0.089707 0.036805 0.035861 47(1) 32(1) 1521.741 1491.718 0.089696 0.036806 0.035840 47(1) 33(1) 1518.411 1487.188 0.089641 0.036793 0.035847 47(1) 34(1) 1476.230 1459.298 0.089600 0.036826 0.035852 47(1) 35(1) 1468.839 1450.098 0.089764 0.036787 0.035842 47(1) 36(1) 1449.256 1428.438 0.089682 0.036791 0.035832 47(1) 37(1) 1426.225 1407.940 0.089657 0.036794 0.035860 47(1) 38(1) 1359.323 1338.508 0.089654 0.036784 0.035832 47(1) 39(1) 1346.097 1324.845 0.089599 0.036791 0.035837 47(1) 40(1) 1341.875 1322.498 0.089670 0.036790 0.035820 47(1) 41(1) 1280.938 1262.461 0.089673 0.036748 0.035830 47(1) 42(1) 1214.714 1198.499 0.089746 0.036740 0.035810 47(1) 43(1) 1208.749 1195.636 0.089684 0.036754 0.035807 47(1) 44(1) 1197.160 1184.349 0.089467 0.036787 0.035813 47(1) 45(1) 1149.259 1136.325 0.089616 0.036764 0.035810 47(1) 46(1) 1086.578 1075.348 0.089657 0.036754 0.035798 48(1) 1(1) 3531.238 3391.787 0.089365 0.036870 0.035855 48(1) 2(1) 3527.486 3384.926 0.089482 0.036838 0.035833 48(1) 3(1) 3524.367 3380.419 0.089521 0.036824 0.035834 48(1) 4(1) 3518.269 3378.206 0.089511 0.036841 0.035843 48(1) 5(1) 3500.678 3358.476 0.089513 0.036841 0.035841 48(1) 6(1) 3495.790 3362.022 0.089510 0.036839 0.035835 48(1) 7(1) 3481.419 3335.618 0.089484 0.036805 0.035825 48(1) 8(1) 3470.641 3343.461 0.089486 0.036839 0.035831 48(1) 9(1) 3465.075 3320.222 0.089476 0.036848 0.035844 48(1) 10(1) 3460.918 3332.926 0.089552 0.036836 0.035824 48(1) 11(1) 3456.311 3322.109 0.089533 0.036841 0.035839 48(1) 12(1) 3449.260 3319.845 0.089432 0.036839 0.035840 48(1) 13(1) 3448.534 3317.971 0.089432 0.036844 0.035843 48(1) 14(1) 1951.712 1906.624 0.089540 0.036837 0.035849 48(1) 15(1) 1948.073 1905.569 0.089532 0.036852 0.035844 48(1) 16(1) 1946.891 1900.688 0.089540 0.036856 0.035842 48(1) 17(1) 1939.574 1895.908 0.089554 0.036850 0.035844 48(1) 18(1) 1897.798 1859.835 0.089514 0.036852 0.035849 48(1) 19(1) 1895.392 1857.843 0.089512 0.036849 0.035849 48(1) 20(1) 1892.327 1853.343 0.089513 0.036851 0.035849 48(1) 21(1) 1859.966 1823.845 0.089464 0.036814 0.035816 48(1) 22(1) 1793.465 1755.208 0.089481 0.036830 0.035838 48(1) 23(1) 1787.699 1752.610 0.089485 0.036820 0.035839 48(1) 24(1) 1730.140 1694.119 0.089482 0.036834 0.035836 48(1) 25(1) 1726.349 1691.339 0.089522 0.036832 0.035831 48(1) 26(1) 1718.723 1681.360 0.089496 0.036838 0.035840 48(1) 27(1) 1707.573 1671.293 0.089522 0.036856 0.035843 48(1) 28(1) 1668.020 1634.992 0.089456 0.036850 0.035843 48(1) 29(1) 1625.178 1591.845 0.089468 0.036819 0.035824 48(1) 30(1) 1547.249 1520.608 0.089501 0.036846 0.035843 48(1) 31(1) 1496.277 1474.159 0.089524 0.036843 0.035852 48(1) 32(1) 1469.013 1435.311 0.089513 0.036845 0.035830 48(1) 33(1) 1465.683 1432.950 0.089458 0.036832 0.035837 48(1) 34(1) 1423.502 1404.007 0.089417 0.036864 0.035843 48(1) 35(1) 1416.111 1395.097 0.089581 0.036826 0.035833 48(1) 36(1) 1396.528 1374.351 0.089499 0.036829 0.035822 48(1) 37(1) 1373.497 1353.830 0.089474 0.036833 0.035851 48(1) 38(1) 1306.594 1284.030 0.089471 0.036823 0.035822 48(1) 39(1) 1293.368 1270.165 0.089416 0.036830 0.035828 48(1) 40(1) 1289.147 1268.812 0.089487 0.036828 0.035810 48(1) 41(1) 1228.210 1210.741 0.089490 0.036787 0.035820 48(1) 42(1) 1161.986 1144.292 0.089563 0.036778 0.035801 48(1) 43(1) 1156.021 1140.980 0.089501 0.036793 0.035798 48(1) 44(1) 1144.432 1131.118 0.089284 0.036826 0.035804 48(1) 45(1) 1096.531 1081.561 0.089433 0.036803 0.035801 48(1) 46(1) 1033.850 1021.554 0.089474 0.036793 0.035788 48(1) 47(1) 937.815 928.332 0.089519 0.036837 0.035848 49(1) 1(1) 3405.087 3267.671 0.089813 0.036786 0.035849 49(1) 2(1) 3401.335 3260.180 0.089930 0.036753 0.035827 49(1) 3(1) 3398.216 3255.767 0.089969 0.036740 0.035828 49(1) 4(1) 3392.118 3253.466 0.089959 0.036757 0.035838 49(1) 5(1) 3374.527 3233.702 0.089961 0.036757 0.035836 49(1) 6(1) 3369.639 3237.254 0.089957 0.036755 0.035830 49(1) 7(1) 3355.267 3211.151 0.089932 0.036721 0.035820 49(1) 8(1) 3344.490 3219.187 0.089933 0.036755 0.035825 49(1) 9(1) 3338.924 3195.632 0.089923 0.036764 0.035839 49(1) 10(1) 3334.767 3208.160 0.089999 0.036752 0.035818 49(1) 11(1) 3330.159 3197.365 0.089980 0.036757 0.035834 49(1) 12(1) 3323.109 3195.369 0.089879 0.036755 0.035835 49(1) 13(1) 3322.383 3193.465 0.089879 0.036760 0.035837 49(1) 14(1) 1825.561 1781.410 0.089987 0.036753 0.035844 49(1) 15(1) 1821.922 1780.974 0.089980 0.036768 0.035838 49(1) 16(1) 1820.740 1775.353 0.089988 0.036772 0.035837 49(1) 17(1) 1813.422 1771.245 0.090002 0.036766 0.035838 49(1) 18(1) 1771.646 1735.259 0.089961 0.036768 0.035843 49(1) 19(1) 1769.240 1733.113 0.089960 0.036765 0.035844 49(1) 20(1) 1766.175 1728.642 0.089961 0.036767 0.035843 49(1) 21(1) 1733.815 1698.959 0.089911 0.036730 0.035811 49(1) 22(1) 1667.313 1630.819 0.089928 0.036746 0.035832 49(1) 23(1) 1661.548 1628.223 0.089932 0.036736 0.035833 49(1) 24(1) 1603.989 1569.919 0.089929 0.036749 0.035831 49(1) 25(1) 1600.198 1566.778 0.089970 0.036748 0.035825 49(1) 26(1) 1592.571 1554.820 0.089943 0.036754 0.035834 49(1) 27(1) 1581.422 1546.016 0.089970 0.036772 0.035838 49(1) 28(1) 1541.869 1510.858 0.089903 0.036766 0.035838 49(1) 29(1) 1499.027 1467.919 0.089915 0.036735 0.035819 49(1) 30(1) 1421.097 1396.188 0.089949 0.036762 0.035838 49(1) 31(1) 1370.126 1349.610 0.089972 0.036759 0.035846 49(1) 32(1) 1342.862 1312.324 0.089961 0.036760 0.035825 49(1) 33(1) 1339.532 1309.378 0.089905 0.036748 0.035832 49(1) 34(1) 1297.350 1282.063 0.089864 0.036780 0.035837 49(1) 35(1) 1289.960 1271.402 0.090028 0.036742 0.035827 49(1) 36(1) 1270.377 1249.640 0.089947 0.036745 0.035817 49(1) 37(1) 1247.345 1229.249 0.089922 0.036749 0.035845 49(1) 38(1) 1180.443 1159.484 0.089918 0.036739 0.035817 49(1) 39(1) 1167.217 1145.869 0.089864 0.036746 0.035822 49(1) 40(1) 1162.996 1143.476 0.089935 0.036744 0.035805 49(1) 41(1) 1102.059 1085.559 0.089938 0.036703 0.035815 49(1) 42(1) 1035.834 1018.992 0.090010 0.036694 0.035795 49(1) 43(1) 1029.870 1016.223 0.089948 0.036709 0.035792 49(1) 44(1) 1018.281 1004.091 0.089731 0.036742 0.035798 49(1) 45(1) 970.380 956.766 0.089881 0.036719 0.035795 49(1) 46(1) 907.698 894.970 0.089921 0.036709 0.035783 49(1) 47(1) 811.664 804.898 0.089966 0.036753 0.035842 49(1) 48(1) 758.936 750.600 0.089783 0.036792 0.035833 50(1) 1(1) 3365.433 3225.155 0.089328 0.036857 0.035832 50(1) 2(1) 3361.681 3217.637 0.089445 0.036825 0.035810 50(1) 3(1) 3358.562 3213.262 0.089484 0.036811 0.035811 50(1) 4(1) 3352.464 3211.333 0.089474 0.036828 0.035820 50(1) 5(1) 3334.873 3191.965 0.089476 0.036828 0.035818 50(1) 6(1) 3329.985 3195.106 0.089473 0.036826 0.035813 50(1) 7(1) 3315.613 3168.664 0.089447 0.036792 0.035802 50(1) 8(1) 3304.836 3176.600 0.089449 0.036826 0.035808 50(1) 9(1) 3299.270 3153.369 0.089439 0.036835 0.035822 50(1) 10(1) 3295.113 3166.432 0.089514 0.036824 0.035801 50(1) 11(1) 3290.505 3155.910 0.089496 0.036828 0.035816 50(1) 12(1) 3283.455 3153.309 0.089395 0.036826 0.035817 50(1) 13(1) 3282.729 3151.558 0.089394 0.036831 0.035820 50(1) 14(1) 1785.907 1738.990 0.089503 0.036824 0.035826 50(1) 15(1) 1782.268 1739.512 0.089495 0.036839 0.035821 50(1) 16(1) 1781.086 1733.144 0.089503 0.036843 0.035820 50(1) 17(1) 1773.769 1728.682 0.089517 0.036837 0.035821 50(1) 18(1) 1731.992 1692.519 0.089477 0.036839 0.035826 50(1) 19(1) 1729.587 1690.921 0.089475 0.036836 0.035826 50(1) 20(1) 1726.521 1686.081 0.089476 0.036838 0.035826 50(1) 21(1) 1694.161 1656.532 0.089427 0.036801 0.035793 50(1) 22(1) 1627.659 1588.364 0.089444 0.036817 0.035815 50(1) 23(1) 1621.894 1586.452 0.089448 0.036807 0.035816 50(1) 24(1) 1564.335 1526.961 0.089445 0.036821 0.035814 50(1) 25(1) 1560.544 1524.072 0.089485 0.036819 0.035808 50(1) 26(1) 1552.918 1514.811 0.089459 0.036825 0.035817 50(1) 27(1) 1541.768 1504.589 0.089485 0.036843 0.035821 50(1) 28(1) 1502.215 1466.306 0.089419 0.036837 0.035821 50(1) 29(1) 1459.373 1425.739 0.089431 0.036806 0.035801 50(1) 30(1) 1381.444 1355.462 0.089464 0.036833 0.035820 50(1) 31(1) 1330.472 1307.444 0.089487 0.036831 0.035829 50(1) 32(1) 1303.208 1270.212 0.089476 0.036832 0.035807 50(1) 33(1) 1299.878 1266.612 0.089421 0.036819 0.035815 50(1) 34(1) 1257.697 1238.189 0.089380 0.036851 0.035820 50(1) 35(1) 1250.306 1228.506 0.089543 0.036813 0.035810 50(1) 36(1) 1230.723 1208.387 0.089462 0.036817 0.035799 50(1) 37(1) 1207.692 1186.086 0.089437 0.036820 0.035828 50(1) 38(1) 1140.789 1116.123 0.089434 0.036810 0.035799 50(1) 39(1) 1127.563 1102.568 0.089379 0.036817 0.035805 50(1) 40(1) 1123.342 1100.510 0.089450 0.036815 0.035788 50(1) 41(1) 1062.405 1043.366 0.089453 0.036774 0.035798 50(1) 42(1) 996.180 976.982 0.089526 0.036765 0.035778 50(1) 43(1) 990.216 973.029 0.089464 0.036780 0.035775 50(1) 44(1) 978.627 961.793 0.089247 0.036813 0.035781 50(1) 45(1) 930.726 914.066 0.089396 0.036790 0.035778 50(1) 46(1) 868.044 853.478 0.089437 0.036780 0.035765 50(1) 47(1) 772.010 765.225 0.089482 0.036825 0.035825 H 50(1) 48(1) 719.282 710.570 0.089299 0.036863 0.035816 50(1) 49(1) 593.130 583.393 0.089746 0.036779 0.035810 51(1) 1(1) 3345.841 3206.462 0.089569 0.036829 0.035851 51(1) 2(1) 3342.089 3199.255 0.089686 0.036796 0.035829 51(1) 3(1) 3338.970 3194.852 0.089725 0.036783 0.035830 51(1) 4(1) 3332.872 3193.197 0.089715 0.036800 0.035839 51(1) 5(1) 3315.281 3172.897 0.089717 0.036800 0.035838 51(1) 6(1) 3310.393 3176.455 0.089713 0.036798 0.035832 51(1) 7(1) 3296.021 3151.131 0.089688 0.036764 0.035822 51(1) 8(1) 3285.244 3158.148 0.089689 0.036798 0.035827 51(1) 9(1) 3279.678 3135.104 0.089679 0.036807 0.035841 51(1) 10(1) 3275.521 3147.662 0.089755 0.036795 0.035820 51(1) 11(1) 3270.913 3136.643 0.089736 0.036800 0.035836 51(1) 12(1) 3263.863 3134.975 0.089635 0.036797 0.035836 51(1) 13(1) 3263.137 3132.987 0.089635 0.036803 0.035839 51(1) 14(1) 1766.315 1719.881 0.089743 0.036796 0.035846 51(1) 15(1) 1762.676 1720.035 0.089736 0.036810 0.035840 51(1) 16(1) 1761.494 1714.338 0.089744 0.036815 0.035839 51(1) 17(1) 1754.176 1710.374 0.089758 0.036809 0.035840 51(1) 18(1) 1712.400 1674.444 0.089717 0.036811 0.035845 51(1) 19(1) 1709.994 1672.400 0.089716 0.036808 0.035846 51(1) 20(1) 1706.929 1667.927 0.089717 0.036810 0.035845 51(1) 21(1) 1674.569 1638.956 0.089667 0.036773 0.035813 51(1) 22(1) 1608.067 1569.862 0.089684 0.036789 0.035834 51(1) 23(1) 1602.302 1567.293 0.089688 0.036779 0.035835 51(1) 24(1) 1544.743 1509.117 0.089685 0.036792 0.035833 51(1) 25(1) 1540.952 1506.002 0.089726 0.036791 0.035827 51(1) 26(1) 1533.325 1495.449 0.089699 0.036797 0.035836 51(1) 27(1) 1522.176 1482.935 0.089726 0.036815 0.035840 51(1) 28(1) 1482.623 1450.016 0.089659 0.036808 0.035840 51(1) 29(1) 1439.781 1406.524 0.089672 0.036778 0.035821 51(1) 30(1) 1361.851 1335.361 0.089705 0.036805 0.035840 51(1) 31(1) 1310.880 1288.724 0.089728 0.036802 0.035848 51(1) 32(1) 1283.616 1252.291 0.089717 0.036803 0.035827 51(1) 33(1) 1280.286 1248.165 0.089661 0.036790 0.035834 51(1) 34(1) 1238.104 1221.543 0.089620 0.036823 0.035839 51(1) 35(1) 1230.714 1211.018 0.089784 0.036784 0.035829 51(1) 36(1) 1211.131 1188.979 0.089703 0.036788 0.035819 51(1) 37(1) 1188.099 1168.570 0.089678 0.036792 0.035847 51(1) 38(1) 1121.197 1098.950 0.089674 0.036782 0.035819 51(1) 39(1) 1107.971 1085.198 0.089620 0.036789 0.035824 51(1) 40(1) 1103.750 1083.080 0.089691 0.036787 0.035807 51(1) 41(1) 1042.813 1025.140 0.089694 0.036746 0.035817 51(1) 42(1) 976.588 958.241 0.089766 0.036737 0.035797 H 51(1) 43(1) 970.624 960.511 0.089704 0.036752 0.035794 51(1) 44(1) 959.035 944.278 0.089487 0.036784 0.035800 51(1) 45(1) 911.134 895.796 0.089637 0.036762 0.035797 51(1) 46(1) 848.452 835.328 0.089677 0.036751 0.035785 51(1) 47(1) 752.418 744.076 0.089722 0.036796 0.035844 51(1) 48(1) 699.690 688.922 0.089539 0.036835 0.035835 51(1) 49(1) 573.538 563.946 0.089987 0.036751 0.035829 51(1) 50(1) 533.884 521.719 0.089502 0.036822 0.035812 52(1) 1(1) 3343.498 3206.066 0.089817 0.036779 0.035831 52(1) 2(1) 3339.745 3198.596 0.089934 0.036746 0.035809 52(1) 3(1) 3336.626 3193.738 0.089973 0.036733 0.035810 52(1) 4(1) 3330.528 3192.039 0.089963 0.036750 0.035819 52(1) 5(1) 3312.937 3172.401 0.089965 0.036749 0.035818 52(1) 6(1) 3308.049 3175.828 0.089961 0.036747 0.035812 52(1) 7(1) 3293.678 3149.495 0.089936 0.036713 0.035801 52(1) 8(1) 3282.900 3158.493 0.089937 0.036747 0.035807 52(1) 9(1) 3277.334 3134.116 0.089927 0.036757 0.035821 52(1) 10(1) 3273.177 3146.224 0.090003 0.036745 0.035800 52(1) 11(1) 3268.570 3135.885 0.089984 0.036750 0.035815 52(1) 12(1) 3261.519 3134.060 0.089883 0.036747 0.035816 52(1) 13(1) 3260.793 3132.252 0.089883 0.036752 0.035819 52(1) 14(1) 1763.971 1719.776 0.089991 0.036746 0.035825 52(1) 15(1) 1760.333 1719.450 0.089984 0.036760 0.035820 52(1) 16(1) 1759.150 1713.801 0.089992 0.036764 0.035819 52(1) 17(1) 1751.833 1709.686 0.090006 0.036758 0.035820 52(1) 18(1) 1710.057 1673.388 0.089965 0.036761 0.035825 52(1) 19(1) 1707.651 1671.473 0.089964 0.036758 0.035825 52(1) 20(1) 1704.586 1667.124 0.089965 0.036759 0.035825 52(1) 21(1) 1672.225 1637.291 0.089915 0.036723 0.035792 52(1) 22(1) 1605.724 1568.912 0.089932 0.036738 0.035814 52(1) 23(1) 1599.959 1566.710 0.089936 0.036729 0.035815 52(1) 24(1) 1542.400 1508.187 0.089933 0.036742 0.035813 52(1) 25(1) 1538.608 1505.141 0.089974 0.036741 0.035807 52(1) 26(1) 1530.982 1495.597 0.089947 0.036746 0.035816 52(1) 27(1) 1519.832 1485.253 0.089974 0.036764 0.035820 52(1) 28(1) 1480.279 1448.932 0.089907 0.036758 0.035820 52(1) 29(1) 1437.438 1405.637 0.089919 0.036727 0.035800 52(1) 30(1) 1359.508 1335.340 0.089953 0.036754 0.035819 52(1) 31(1) 1308.536 1288.405 0.089976 0.036752 0.035828 52(1) 32(1) 1281.272 1250.787 0.089965 0.036753 0.035807 52(1) 33(1) 1277.942 1247.144 0.089909 0.036740 0.035814 52(1) 34(1) 1235.761 1218.440 0.089868 0.036773 0.035819 52(1) 35(1) 1228.370 1209.237 0.090032 0.036734 0.035809 52(1) 36(1) 1208.787 1188.558 0.089951 0.036738 0.035798 52(1) 37(1) 1185.756 1168.202 0.089926 0.036741 0.035827 52(1) 38(1) 1118.854 1097.727 0.089922 0.036731 0.035798 52(1) 39(1) 1105.628 1084.456 0.089867 0.036738 0.035804 52(1) 40(1) 1101.406 1081.796 0.089939 0.036737 0.035787 52(1) 41(1) 1040.469 1023.955 0.089942 0.036695 0.035797 52(1) 42(1) 974.245 956.331 0.090014 0.036687 0.035777 52(1) 43(1) 968.280 954.888 0.089952 0.036702 0.035774 52(1) 44(1) 956.691 946.282 0.089735 0.036734 0.035780 52(1) 45(1) 908.790 895.743 0.089885 0.036711 0.035777 52(1) 46(1) 846.109 834.412 0.089925 0.036701 0.035764 52(1) 47(1) 750.074 744.866 0.089970 0.036746 0.035824 52(1) 48(1) 697.346 687.280 0.089787 0.036785 0.035815 52(1) 49(1) 571.195 563.933 0.090235 0.036700 0.035809 52(1) 50(1) 531.541 520.775 0.089750 0.036772 0.035792 52(1) 51(1) 511.949 503.187 0.089991 0.036743 0.035811 53(1) 1(1) 3293.855 3159.452 0.089516 0.036842 0.035862 53(1) 2(1) 3290.102 3152.107 0.089633 0.036809 0.035840 53(1) 3(1) 3286.983 3147.510 0.089672 0.036796 0.035841 53(1) 4(1) 3280.885 3145.408 0.089662 0.036813 0.035851 53(1) 5(1) 3263.294 3125.618 0.089664 0.036812 0.035849 53(1) 6(1) 3258.406 3129.100 0.089660 0.036810 0.035843 53(1) 7(1) 3244.035 3102.901 0.089635 0.036776 0.035833 53(1) 8(1) 3233.257 3111.035 0.089636 0.036810 0.035838 53(1) 9(1) 3227.691 3087.521 0.089626 0.036820 0.035852 53(1) 10(1) 3223.534 3099.980 0.089702 0.036808 0.035831 53(1) 11(1) 3218.927 3089.270 0.089683 0.036813 0.035847 53(1) 12(1) 3211.876 3087.243 0.089582 0.036810 0.035848 53(1) 13(1) 3211.150 3085.374 0.089582 0.036815 0.035850 53(1) 14(1) 1714.328 1673.351 0.089690 0.036809 0.035857 53(1) 15(1) 1710.690 1672.872 0.089683 0.036823 0.035851 53(1) 16(1) 1709.507 1667.230 0.089691 0.036827 0.035850 53(1) 17(1) 1702.190 1663.299 0.089705 0.036821 0.035851 53(1) 18(1) 1660.414 1626.994 0.089664 0.036824 0.035856 53(1) 19(1) 1658.008 1625.080 0.089663 0.036821 0.035857 53(1) 20(1) 1654.943 1620.459 0.089664 0.036823 0.035856 53(1) 21(1) 1622.582 1590.973 0.089614 0.036786 0.035824 53(1) 22(1) 1556.081 1522.453 0.089631 0.036801 0.035845 53(1) 23(1) 1550.316 1519.933 0.089636 0.036792 0.035846 53(1) 24(1) 1492.757 1461.632 0.089633 0.036805 0.035844 53(1) 25(1) 1488.965 1458.465 0.089673 0.036804 0.035838 53(1) 26(1) 1481.339 1448.715 0.089646 0.036809 0.035847 53(1) 27(1) 1470.190 1438.491 0.089673 0.036827 0.035851 53(1) 28(1) 1430.636 1402.420 0.089607 0.036821 0.035851 53(1) 29(1) 1387.795 1359.467 0.089619 0.036790 0.035832 53(1) 30(1) 1309.865 1288.215 0.089652 0.036818 0.035851 53(1) 31(1) 1258.893 1241.646 0.089675 0.036815 0.035859 53(1) 32(1) 1231.629 1204.417 0.089664 0.036816 0.035838 53(1) 33(1) 1228.299 1200.764 0.089609 0.036803 0.035845 53(1) 34(1) 1186.118 1171.882 0.089567 0.036836 0.035851 53(1) 35(1) 1178.727 1162.520 0.089731 0.036797 0.035840 53(1) 36(1) 1159.144 1141.782 0.089650 0.036801 0.035830 53(1) 37(1) 1136.113 1121.178 0.089625 0.036804 0.035858 53(1) 38(1) 1069.211 1051.647 0.089621 0.036794 0.035830 53(1) 39(1) 1055.985 1037.562 0.089567 0.036802 0.035835 53(1) 40(1) 1051.763 1035.270 0.089638 0.036800 0.035818 53(1) 41(1) 990.827 977.606 0.089641 0.036759 0.035828 53(1) 42(1) 924.602 910.910 0.089714 0.036750 0.035808 53(1) 43(1) 918.637 908.142 0.089651 0.036765 0.035805 53(1) 44(1) 907.048 897.148 0.089434 0.036797 0.035811 53(1) 45(1) 859.148 848.719 0.089584 0.036775 0.035808 53(1) 46(1) 796.466 787.557 0.089624 0.036764 0.035796 53(1) 47(1) 700.431 697.485 0.089670 0.036809 0.035855 53(1) 48(1) 647.703 642.112 0.089487 0.036848 0.035846 53(1) 49(1) 521.552 517.523 0.089934 0.036764 0.035841 53(1) 50(1) 481.898 474.343 0.089449 0.036835 0.035823 53(1) 51(1) 462.306 455.642 0.089690 0.036807 0.035842 53(1) 52(1) 459.962 455.591 0.089938 0.036756 0.035822 54(1) 1(1) 3257.538 3127.191 0.089523 0.036822 0.035855 54(1) 2(1) 3253.786 3120.067 0.089639 0.036789 0.035833 54(1) 3(1) 3250.667 3115.497 0.089678 0.036776 0.035835 54(1) 4(1) 3244.569 3113.238 0.089669 0.036793 0.035844 54(1) 5(1) 3226.978 3093.601 0.089670 0.036792 0.035842 54(1) 6(1) 3222.090 3097.164 0.089667 0.036790 0.035836 54(1) 7(1) 3207.719 3070.903 0.089642 0.036756 0.035826 54(1) 8(1) 3196.941 3079.049 0.089643 0.036790 0.035831 54(1) 9(1) 3191.375 3055.275 0.089633 0.036800 0.035845 54(1) 10(1) 3187.218 3068.345 0.089709 0.036788 0.035824 54(1) 11(1) 3182.611 3057.306 0.089690 0.036793 0.035840 54(1) 12(1) 3175.560 3055.232 0.089589 0.036790 0.035841 54(1) 13(1) 3174.834 3053.332 0.089589 0.036795 0.035843 54(1) 14(1) 1678.012 1641.660 0.089697 0.036789 0.035850 54(1) 15(1) 1674.373 1640.700 0.089689 0.036803 0.035845 54(1) 16(1) 1673.191 1634.886 0.089697 0.036807 0.035843 54(1) 17(1) 1665.874 1631.079 0.089711 0.036801 0.035845 54(1) 18(1) 1624.098 1595.320 0.089671 0.036804 0.035849 54(1) 19(1) 1621.692 1593.247 0.089670 0.036801 0.035850 54(1) 20(1) 1618.627 1588.887 0.089670 0.036803 0.035849 54(1) 21(1) 1586.266 1559.239 0.089621 0.036766 0.035817 54(1) 22(1) 1519.765 1490.583 0.089638 0.036781 0.035839 54(1) 23(1) 1513.999 1488.035 0.089642 0.036772 0.035840 54(1) 24(1) 1456.440 1429.900 0.089639 0.036785 0.035837 54(1) 25(1) 1452.649 1426.752 0.089680 0.036784 0.035831 54(1) 26(1) 1445.023 1416.194 0.089653 0.036789 0.035840 54(1) 27(1) 1433.873 1405.516 0.089680 0.036807 0.035844 54(1) 28(1) 1394.320 1370.736 0.089613 0.036801 0.035844 54(1) 29(1) 1351.479 1327.594 0.089625 0.036770 0.035825 54(1) 30(1) 1273.549 1255.952 0.089658 0.036798 0.035844 54(1) 31(1) 1222.577 1209.358 0.089681 0.036795 0.035852 54(1) 32(1) 1195.313 1172.857 0.089670 0.036796 0.035831 54(1) 33(1) 1191.983 1168.999 0.089615 0.036783 0.035838 54(1) 34(1) 1149.802 1140.454 0.089574 0.036816 0.035844 54(1) 35(1) 1142.411 1131.527 0.089738 0.036777 0.035833 54(1) 36(1) 1122.828 1109.908 0.089657 0.036781 0.035823 54(1) 37(1) 1099.797 1089.072 0.089631 0.036784 0.035851 54(1) 38(1) 1032.894 1019.539 0.089628 0.036774 0.035823 54(1) 39(1) 1019.668 1005.514 0.089573 0.036782 0.035828 54(1) 40(1) 1015.447 1003.859 0.089645 0.036780 0.035811 54(1) 41(1) 954.510 945.648 0.089647 0.036739 0.035821 54(1) 42(1) 888.286 879.114 0.089720 0.036730 0.035801 54(1) 43(1) 882.321 876.539 0.089658 0.036745 0.035799 54(1) 44(1) 870.732 865.195 0.089441 0.036777 0.035804 54(1) 45(1) 822.831 817.351 0.089590 0.036755 0.035802 54(1) 46(1) 760.150 755.597 0.089631 0.036744 0.035789 54(1) 47(1) 664.115 664.978 0.089676 0.036789 0.035849 54(1) 48(1) 611.387 610.299 0.089493 0.036828 0.035839 54(1) 49(1) 485.236 485.397 0.089940 0.036744 0.035834 54(1) 50(1) 445.582 442.933 0.089456 0.036815 0.035816 54(1) 51(1) 425.990 423.149 0.089696 0.036786 0.035836 54(1) 52(1) 423.646 423.626 0.089944 0.036736 0.035815 54(1) 53(1) 374.003 377.818 0.089644 0.036799 0.035847 55(1) 1(1) 3204.229 3070.543 0.089696 0.036843 0.035880 55(1) 2(1) 3200.477 3063.111 0.089813 0.036810 0.035858 55(1) 3(1) 3197.357 3058.475 0.089852 0.036797 0.035859 55(1) 4(1) 3191.259 3056.405 0.089842 0.036814 0.035868 55(1) 5(1) 3173.668 3036.521 0.089844 0.036813 0.035866 55(1) 6(1) 3168.781 3040.045 0.089840 0.036811 0.035861 55(1) 7(1) 3154.409 3013.894 0.089815 0.036777 0.035850 55(1) 8(1) 3143.632 3021.712 0.089816 0.036812 0.035856 55(1) 9(1) 3138.066 2998.536 0.089806 0.036821 0.035870 55(1) 10(1) 3133.908 3011.137 0.089882 0.036809 0.035849 55(1) 11(1) 3129.301 3000.217 0.089863 0.036814 0.035864 55(1) 12(1) 3122.251 2998.100 0.089762 0.036811 0.035865 55(1) 13(1) 3121.524 2996.221 0.089762 0.036816 0.035868 55(1) 14(1) 1624.702 1584.006 0.089870 0.036810 0.035874 55(1) 15(1) 1621.064 1583.619 0.089863 0.036824 0.035869 55(1) 16(1) 1619.881 1577.845 0.089870 0.036828 0.035868 55(1) 17(1) 1612.564 1574.068 0.089885 0.036822 0.035869 55(1) 18(1) 1570.788 1538.051 0.089844 0.036825 0.035874 55(1) 19(1) 1568.382 1536.016 0.089843 0.036822 0.035874 55(1) 20(1) 1565.317 1531.593 0.089844 0.036824 0.035874 55(1) 21(1) 1532.957 1501.816 0.089794 0.036787 0.035841 55(1) 22(1) 1466.455 1433.573 0.089811 0.036802 0.035863 55(1) 23(1) 1460.690 1430.953 0.089815 0.036793 0.035864 55(1) 24(1) 1403.131 1372.814 0.089812 0.036806 0.035862 55(1) 25(1) 1399.340 1369.667 0.089853 0.036805 0.035856 55(1) 26(1) 1391.713 1359.683 0.089826 0.036810 0.035865 55(1) 27(1) 1380.564 1349.711 0.089853 0.036828 0.035869 55(1) 28(1) 1341.011 1313.851 0.089786 0.036822 0.035869 55(1) 29(1) 1298.169 1270.604 0.089798 0.036792 0.035849 55(1) 30(1) 1220.239 1199.038 0.089832 0.036819 0.035868 55(1) 31(1) 1169.267 1152.354 0.089855 0.036816 0.035877 55(1) 32(1) 1142.003 1114.943 0.089844 0.036817 0.035855 55(1) 33(1) 1138.673 1111.663 0.089788 0.036804 0.035863 55(1) 34(1) 1096.492 1082.836 0.089747 0.036837 0.035868 55(1) 35(1) 1089.101 1073.668 0.089911 0.036798 0.035858 55(1) 36(1) 1069.518 1052.771 0.089830 0.036802 0.035847 55(1) 37(1) 1046.487 1032.021 0.089805 0.036806 0.035876 55(1) 38(1) 979.585 962.372 0.089801 0.036795 0.035847 55(1) 39(1) 966.359 948.741 0.089746 0.036803 0.035853 55(1) 40(1) 962.138 946.845 0.089818 0.036801 0.035836 55(1) 41(1) 901.201 888.782 0.089821 0.036760 0.035845 55(1) 42(1) 834.976 822.128 0.089893 0.036751 0.035826 55(1) 43(1) 829.012 819.530 0.089831 0.036766 0.035823 55(1) 44(1) 817.423 807.839 0.089614 0.036798 0.035829 55(1) 45(1) 769.522 760.173 0.089764 0.036776 0.035826 55(1) 46(1) 706.840 699.326 0.089804 0.036765 0.035813 55(1) 47(1) 610.805 607.840 0.089849 0.036810 0.035873 55(1) 48(1) 558.077 552.862 0.089666 0.036849 0.035864 55(1) 49(1) 431.926 428.548 0.090114 0.036765 0.035858 55(1) 50(1) 392.272 385.756 0.089629 0.036836 0.035841 55(1) 51(1) 372.680 367.341 0.089870 0.036808 0.035860 55(1) 52(1) 370.336 366.618 0.090118 0.036757 0.035840 55(1) 53(1) 320.694 320.161 0.089817 0.036820 0.035871 55(1) 54(1) 284.377 288.812 0.089823 0.036800 0.035864 56(1) 1(1) 3163.693 3030.392 0.089725 0.036851 0.035859 56(1) 2(1) 3159.941 3023.013 0.089842 0.036818 0.035837 56(1) 3(1) 3156.822 3019.056 0.089881 0.036805 0.035838 56(1) 4(1) 3150.724 3016.490 0.089871 0.036822 0.035848 56(1) 5(1) 3133.133 2996.719 0.089873 0.036821 0.035846 56(1) 6(1) 3128.245 3000.232 0.089869 0.036819 0.035840 56(1) 7(1) 3113.873 2974.165 0.089844 0.036785 0.035830 56(1) 8(1) 3103.096 2981.946 0.089845 0.036819 0.035835 56(1) 9(1) 3097.530 2958.572 0.089835 0.036829 0.035849 56(1) 10(1) 3093.373 2971.396 0.089911 0.036817 0.035828 56(1) 11(1) 3088.766 2960.480 0.089892 0.036822 0.035844 56(1) 12(1) 3081.715 2958.135 0.089791 0.036819 0.035845 56(1) 13(1) 3080.989 2956.460 0.089791 0.036824 0.035847 56(1) 14(1) 1584.167 1544.625 0.089899 0.036818 0.035854 56(1) 15(1) 1580.528 1543.678 0.089892 0.036832 0.035848 56(1) 16(1) 1579.346 1538.076 0.089900 0.036836 0.035847 56(1) 17(1) 1572.029 1534.088 0.089914 0.036830 0.035848 56(1) 18(1) 1530.252 1498.152 0.089873 0.036833 0.035853 56(1) 19(1) 1527.847 1496.199 0.089872 0.036830 0.035854 56(1) 20(1) 1524.781 1491.729 0.089873 0.036831 0.035853 56(1) 21(1) 1492.421 1461.397 0.089823 0.036795 0.035821 56(1) 22(1) 1425.919 1393.409 0.089840 0.036810 0.035842 56(1) 23(1) 1420.154 1390.850 0.089844 0.036801 0.035843 56(1) 24(1) 1362.595 1332.542 0.089841 0.036814 0.035841 56(1) 25(1) 1358.804 1329.581 0.089882 0.036813 0.035835 56(1) 26(1) 1351.178 1319.837 0.089855 0.036818 0.035844 56(1) 27(1) 1340.028 1309.558 0.089882 0.036836 0.035848 56(1) 28(1) 1300.475 1273.722 0.089815 0.036830 0.035848 56(1) 29(1) 1257.633 1230.846 0.089827 0.036799 0.035829 56(1) 30(1) 1179.704 1158.842 0.089861 0.036827 0.035848 56(1) 31(1) 1128.732 1112.494 0.089884 0.036824 0.035856 56(1) 32(1) 1101.468 1075.384 0.089873 0.036825 0.035835 56(1) 33(1) 1098.138 1071.568 0.089817 0.036812 0.035842 56(1) 34(1) 1055.957 1042.971 0.089776 0.036845 0.035848 56(1) 35(1) 1048.566 1033.622 0.089940 0.036806 0.035837 56(1) 36(1) 1028.983 1012.474 0.089859 0.036810 0.035827 56(1) 37(1) 1005.952 991.235 0.089834 0.036813 0.035855 56(1) 38(1) 939.049 922.867 0.089830 0.036803 0.035827 56(1) 39(1) 925.823 908.334 0.089776 0.036811 0.035832 56(1) 40(1) 921.602 906.666 0.089847 0.036809 0.035815 56(1) 41(1) 860.665 849.151 0.089850 0.036768 0.035825 56(1) 42(1) 794.440 782.349 0.089922 0.036759 0.035805 56(1) 43(1) 788.476 779.543 0.089860 0.036774 0.035802 56(1) 44(1) 776.887 767.060 0.089643 0.036806 0.035808 56(1) 45(1) 728.986 720.586 0.089793 0.036783 0.035805 56(1) 46(1) 666.305 659.439 0.089833 0.036773 0.035793 56(1) 47(1) 570.270 567.545 0.089878 0.036818 0.035853 56(1) 48(1) 517.542 513.317 0.089695 0.036857 0.035843 56(1) 49(1) 391.390 388.102 0.090143 0.036772 0.035838 56(1) 50(1) 351.736 345.342 0.089658 0.036844 0.035820 56(1) 51(1) 332.144 327.959 0.089899 0.036815 0.035839 56(1) 52(1) 329.801 326.587 0.090147 0.036765 0.035819 56(1) 53(1) 280.158 280.376 0.089846 0.036828 0.035851 56(1) 54(1) 243.842 250.031 0.089852 0.036808 0.035844 56(1) 55(1) 190.532 192.071 0.090026 0.036829 0.035868 57(1) 1(1) 3143.171 3004.926 0.089341 0.036870 0.035860 57(1) 2(1) 3139.419 2997.668 0.089458 0.036838 0.035838 57(1) 3(1) 3136.300 2992.869 0.089496 0.036824 0.035839 57(1) 4(1) 3130.202 2990.855 0.089487 0.036841 0.035848 57(1) 5(1) 3112.611 2971.181 0.089488 0.036841 0.035846 57(1) 6(1) 3107.723 2974.795 0.089485 0.036839 0.035840 57(1) 7(1) 3093.351 2948.501 0.089460 0.036805 0.035830 57(1) 8(1) 3082.574 2956.337 0.089461 0.036839 0.035836 57(1) 9(1) 3077.008 2932.892 0.089451 0.036848 0.035849 57(1) 10(1) 3072.851 2945.662 0.089527 0.036836 0.035829 57(1) 11(1) 3068.243 2934.865 0.089508 0.036841 0.035844 57(1) 12(1) 3061.193 2932.909 0.089407 0.036839 0.035845 57(1) 13(1) 3060.467 2931.026 0.089407 0.036844 0.035848 57(1) 14(1) 1563.645 1518.471 0.089515 0.036837 0.035854 57(1) 15(1) 1560.006 1518.218 0.089507 0.036852 0.035849 57(1) 16(1) 1558.824 1512.591 0.089515 0.036856 0.035847 57(1) 17(1) 1551.507 1508.799 0.089530 0.036850 0.035849 57(1) 18(1) 1509.730 1472.680 0.089489 0.036852 0.035854 57(1) 19(1) 1507.324 1470.609 0.089488 0.036849 0.035854 57(1) 20(1) 1504.259 1465.934 0.089489 0.036851 0.035854 57(1) 21(1) 1471.899 1435.984 0.089439 0.036814 0.035821 57(1) 22(1) 1405.397 1368.088 0.089456 0.036830 0.035843 57(1) 23(1) 1399.632 1365.458 0.089460 0.036820 0.035844 57(1) 24(1) 1342.073 1307.250 0.089457 0.036834 0.035841 57(1) 25(1) 1338.282 1304.243 0.089498 0.036832 0.035836 57(1) 26(1) 1330.655 1294.185 0.089471 0.036838 0.035845 57(1) 27(1) 1319.506 1284.029 0.089498 0.036856 0.035848 57(1) 28(1) 1279.953 1247.933 0.089431 0.036850 0.035848 57(1) 29(1) 1237.111 1205.288 0.089443 0.036819 0.035829 57(1) 30(1) 1159.182 1133.609 0.089477 0.036846 0.035848 57(1) 31(1) 1108.210 1086.853 0.089499 0.036843 0.035857 57(1) 32(1) 1080.946 1049.561 0.089489 0.036845 0.035835 57(1) 33(1) 1077.616 1046.166 0.089433 0.036832 0.035842 57(1) 34(1) 1035.435 1017.177 0.089392 0.036864 0.035848 57(1) 35(1) 1028.044 1008.164 0.089556 0.036826 0.035838 57(1) 36(1) 1008.461 986.866 0.089475 0.036830 0.035827 57(1) 37(1) 985.429 966.731 0.089449 0.036833 0.035856 57(1) 38(1) 918.527 896.874 0.089446 0.036823 0.035827 57(1) 39(1) 905.301 883.377 0.089391 0.036830 0.035833 57(1) 40(1) 901.080 880.985 0.089463 0.036828 0.035815 57(1) 41(1) 840.143 823.656 0.089466 0.036787 0.035825 57(1) 42(1) 773.918 756.664 0.089538 0.036778 0.035805 57(1) 43(1) 767.954 753.795 0.089476 0.036793 0.035803 57(1) 44(1) 756.365 741.361 0.089259 0.036826 0.035809 57(1) 45(1) 708.464 695.691 0.089408 0.036803 0.035806 57(1) 46(1) 645.782 632.443 0.089449 0.036793 0.035793 57(1) 47(1) 549.748 541.359 0.089494 0.036838 0.035853 57(1) 48(1) 497.020 488.433 0.089311 0.036876 0.035844 57(1) 49(1) 370.868 362.573 0.089759 0.036792 0.035838 57(1) 50(1) 331.214 320.067 0.089274 0.036863 0.035821 57(1) 51(1) 311.622 301.928 0.089515 0.036835 0.035840 57(1) 52(1) 309.279 301.252 0.089762 0.036785 0.035820 57(1) 53(1) 259.636 254.933 0.089462 0.036848 0.035851 57(1) 54(1) 223.320 223.290 0.089468 0.036828 0.035844 57(1) 55(1) 170.010 166.035 0.089641 0.036849 0.035869 57(1) 56(1) 129.474 125.983 0.089671 0.036857 0.035848 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.47266D+03 kJ/mol ZPE(anh)= 0.46655D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.92013D-80 0.14649D-78 QZvib 0.58811D+03 0.79847D+03 Energy 0.49878D+03 0.49302D+03 kJ/mol Enthalpy 0.50126D+03 0.49550D+03 kJ/mol Entropy 0.40671D+03 0.41041D+03 J/(mol K) Sp.Heat(V) 0.15385D+03 0.15644D+03 J/(mol K) Sp.Heat(P) 0.16217D+03 0.16476D+03 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.92013D-80 0.14649D-78 QZvib 0.58811D+03 0.79847D+03 Energy 0.49878D+03 0.49302D+03 kJ/mol Enthalpy 0.50126D+03 0.49550D+03 kJ/mol Entropy 0.40671D+03 0.41041D+03 J/(mol K) Sp.Heat(V) 0.15385D+03 0.15644D+03 J/(mol K) Sp.Heat(P) 0.16217D+03 0.16476D+03 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.44162D-44 0.28745D-43 QZvib 0.10520D+06 0.15776D+06 Energy 0.53904D+03 0.53398D+03 kJ/mol Enthalpy 0.54320D+03 0.53814D+03 kJ/mol Entropy 0.51217D+03 0.51764D+03 J/(mol K) Sp.Heat(V) 0.24105D+03 0.24515D+03 J/(mol K) Sp.Heat(P) 0.24937D+03 0.25346D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.59476D-14 0.23448D-13 QZvib 0.29029D+11 0.54933D+11 Energy 0.69414D+03 0.69150D+03 kJ/mol Enthalpy 0.70246D+03 0.69982D+03 kJ/mol Entropy 0.72811D+03 0.73688D+03 J/(mol K) Sp.Heat(V) 0.36271D+03 0.36790D+03 J/(mol K) Sp.Heat(P) 0.37103D+03 0.37621D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.59966D-01 0.22210D+00 QZvib 0.17255D+16 0.39177D+16 Energy 0.89145D+03 0.89122D+03 kJ/mol Enthalpy 0.90392D+03 0.90369D+03 kJ/mol Entropy 0.89071D+03 0.90144D+03 J/(mol K) Sp.Heat(V) 0.41988D+03 0.42416D+03 J/(mol K) Sp.Heat(P) 0.42820D+03 0.43247D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.10266D+08 0.38520D+08 QZvib 0.22680D+20 0.58958D+20 Energy 0.11094D+04 0.11111D+04 kJ/mol Enthalpy 0.11261D+04 0.11277D+04 kJ/mol Entropy 0.10183D+04 0.10301D+04 J/(mol K) Sp.Heat(V) 0.44901D+03 0.45213D+03 J/(mol K) Sp.Heat(P) 0.45732D+03 0.46044D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.469650D-02 0.196607D-01 -0.122352D-01 2(1) 0.260817D-02 0.302362D-02 -0.208411D-01 3(1) 0.204173D-02 -0.147686D-02 0.342486D-02 4(1) -0.193714D-01 -0.961589D-02 -0.142155D-01 5(1) 0.219398D-01 -0.312189D-01 0.153491D-02 6(1) 0.312955D-01 0.243585D-01 -0.690933D-02 7(1) -0.137259D-02 -0.132705D-01 0.949376D-03 8(1) 0.201912D-01 0.639195D-02 -0.184628D-02 9(1) 0.218512D-01 -0.126781D-01 -0.652485D-02 10(1) -0.249217D-01 0.436533D-02 -0.611514D-02 11(1) 0.612633D-02 -0.596872D-02 -0.185935D-01 12(1) -0.192184D-01 0.967783D-02 0.118951D-01 13(1) 0.654412D-02 0.544679D-02 0.218967D-02 14(1) 0.540719D-02 0.126892D-01 0.107233D-03 15(1) 0.168771D-02 0.355675D-02 -0.537400D-02 16(1) 0.224687D-02 -0.370261D-02 0.701970D-02 17(1) 0.380102D-02 -0.192020D-02 0.131060D-01 18(1) 0.839591D-02 -0.116259D-01 0.578758D-02 19(1) -0.206081D-02 0.263689D-02 0.783833D-02 20(1) 0.143576D-02 0.821478D-02 0.685962D-02 21(1) 0.116627D-02 0.331467D-02 0.686248D-02 22(1) -0.637392D-02 -0.167602D-02 -0.159429D-02 23(1) 0.419931D-02 -0.718493D-02 -0.939711D-03 24(1) 0.200992D-03 -0.176838D-02 -0.349929D-02 25(1) 0.872625D-02 0.505436D-02 -0.241154D-02 26(1) -0.118131D-01 0.556282D-02 -0.568315D-02 27(1) -0.638167D-02 -0.516326D-02 -0.356734D-03 28(1) 0.262876D-04 -0.340695D-02 0.221703D-04 29(1) -0.233300D-02 0.812645D-02 0.938303D-02 30(1) 0.306534D-01 0.870846D-02 -0.927455D-03 31(1) -0.522642D-02 0.148531D-01 -0.180334D-01 32(1) -0.365131D-01 0.116808D-01 0.221297D-02 33(1) 0.236318D-01 0.100160D-01 0.537211D-03 34(1) 0.968821D-02 0.559378D-02 0.142310D-02 35(1) -0.683064D-02 -0.105058D-01 0.291472D-02 36(1) 0.314555D-02 0.351126D-02 0.602369D-02 37(1) 0.926654D-03 -0.700428D-02 -0.270605D-02 38(1) -0.208875D-02 0.387700D-01 -0.209236D-01 39(1) 0.899281D-02 0.168497D-01 -0.397166D-01 40(1) 0.317877D-02 0.257895D-01 -0.612993D-01 41(1) -0.562485D-01 -0.460952D-01 -0.598089D-02 42(1) 0.119432D-01 -0.253584D-01 0.525535D-02 43(1) -0.370524D-01 -0.666242D-02 -0.192713D-01 44(1) 0.380801D-01 -0.270392D-01 -0.125997D-01 45(1) -0.343415D-02 -0.181071D-01 -0.222218D-01 46(1) -0.144020D-01 -0.363885D-02 -0.384706D-02 47(1) -0.524676D-02 -0.706209D-03 -0.117581D-01 48(1) 0.513373D-01 -0.737204D-02 0.380327D-02 49(1) 0.630565D-02 -0.272474D-01 -0.237010D-01 50(1) -0.139374D-01 -0.908665D-02 -0.168147D-01 51(1) 0.644438D-02 0.629660D-02 0.634255D-03 52(1) -0.307645D-01 0.595952D-02 -0.151946D-01 53(1) 0.937333D-02 -0.241418D-01 -0.158101D-01 54(1) 0.205736D-01 -0.745254D-03 0.424868D-02 55(1) 0.129085D-01 -0.556014D-02 0.245142D-02 56(1) -0.204372D-01 0.173142D-02 -0.910494D-02 57(1) 0.434239D-02 0.582878D-02 0.540012D-02 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.104275D-02 -0.391151D-03 0.133325D-02 2(2) -0.611516D-03 0.106993D-02 0.188147D-02 3(2) -0.564683D-04 -0.139428D-02 -0.159248D-02 4(2) -0.173739D-02 0.142502D-02 -0.187249D-03 5(2) 0.203418D-02 0.398829D-03 0.791758D-04 6(2) 0.208490D-02 0.382268D-03 0.498515D-04 7(2) -0.725695D-03 -0.728306D-03 -0.178317D-02 8(2) 0.907714D-03 -0.167096D-02 0.366535D-04 9(2) -0.181252D-03 0.171673D-03 -0.157361D-03 10(2) 0.118660D-03 0.157116D-02 0.890957D-05 11(2) 0.758386D-03 -0.169994D-04 0.329318D-03 12(2) -0.189971D-03 0.278141D-03 -0.907684D-03 13(2) -0.820772D-04 0.434998D-03 -0.948028D-03 14(2) 0.218478D-02 0.149122D-02 0.330337D-02 15(2) -0.693341D-02 -0.514952D-02 -0.713025D-03 16(2) 0.487246D-02 0.537491D-03 -0.180438D-01 17(2) -0.116675D-01 -0.795914D-03 -0.451134D-02 18(2) -0.170449D-03 0.199693D-02 0.419709D-02 19(2) -0.981782D-04 0.298688D-02 0.239841D-02 20(2) 0.156440D-02 -0.286936D-02 0.136634D-02 21(2) -0.461934D-02 0.224396D-02 0.100679D-02 22(2) -0.641973D-03 -0.485153D-03 0.345356D-03 23(2) -0.268105D-02 -0.718534D-03 -0.409601D-05 24(2) -0.417617D-03 -0.295732D-03 0.853557D-04 25(2) -0.870568D-03 -0.154375D-03 0.329465D-04 26(2) 0.317488D-03 -0.408733D-03 -0.937942D-04 27(2) 0.594241D-03 -0.498225D-03 -0.411434D-03 28(2) -0.115677D-02 -0.295124D-03 0.108184D-03 29(2) 0.472586D-03 -0.769304D-04 0.581233D-04 30(2) 0.132588D-02 0.224985D-03 0.597621D-04 31(2) 0.106438D-02 0.142868D-03 0.121917D-04 32(2) -0.485182D-03 0.113254D-03 0.273912D-03 33(2) 0.180709D-03 0.214301D-03 0.689163D-04 34(2) -0.868054D-03 -0.813629D-03 -0.812284D-03 35(2) -0.343391D-03 0.622796D-03 -0.121977D-02 36(2) 0.350465D-05 0.271674D-04 -0.226343D-04 37(2) 0.563640D-03 -0.295771D-04 0.289911D-04 38(2) 0.114830D-02 0.155995D-03 -0.180909D-03 39(2) 0.495951D-04 0.575778D-03 -0.113926D-03 40(2) 0.117609D-02 0.755495D-03 -0.113431D-02 41(2) 0.136607D-02 0.161518D-02 -0.155450D-02 42(2) -0.435615D-02 0.325479D-02 0.268184D-02 43(2) 0.215190D-02 -0.177123D-02 0.319253D-02 44(2) -0.207765D-02 0.353983D-03 0.140632D-02 45(2) -0.227140D-02 -0.263003D-02 0.841487D-03 46(2) -0.206131D-02 -0.126501D-02 0.278311D-03 47(2) -0.107992D-02 -0.152876D-02 0.171834D-03 48(2) -0.957026D-03 -0.310089D-02 0.190680D-02 49(2) 0.122863D-02 -0.188072D-02 -0.226891D-02 50(2) 0.785107D-03 -0.484394D-04 -0.408008D-03 51(2) 0.298983D-02 -0.189507D-03 0.309017D-03 52(2) -0.598392D-04 0.507157D-03 0.638588D-04 53(2) -0.889719D-03 0.802702D-03 -0.405378D-03 54(2) -0.741150D-03 -0.146807D-03 -0.863292D-03 55(2) -0.318806D-03 0.154065D-02 0.378086D-03 56(2) 0.211530D-03 0.774757D-03 0.230470D-03 57(2) -0.194702D-03 -0.637303D-03 -0.758475D-03 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.286349D-04 0.865304D-04 -0.247753D-04 3(1) 1(1) 0.119897D-04 -0.626160D-04 -0.129396D-03 3(1) 2(1) 0.103370D-03 -0.298545D-03 -0.453443D-03 4(1) 1(1) -0.130016D-02 -0.780296D-03 -0.467392D-03 4(1) 2(1) 0.336791D-04 0.426674D-04 -0.956160D-04 4(1) 3(1) -0.269268D-06 0.144317D-03 0.128297D-03 5(1) 1(1) -0.265021D-04 0.738357D-05 0.509831D-04 5(1) 2(1) -0.387828D-03 0.167306D-04 0.433407D-03 5(1) 3(1) -0.424579D-03 -0.302313D-03 -0.603054D-03 5(1) 4(1) 0.613294D-04 -0.235667D-04 -0.888852D-06 6(1) 1(1) 0.295664D-05 -0.366018D-04 0.243944D-04 6(1) 2(1) 0.169490D-03 0.575996D-04 0.135142D-03 6(1) 3(1) -0.305015D-03 -0.355091D-04 0.544284D-04 6(1) 4(1) 0.245613D-04 0.132229D-04 0.164494D-04 6(1) 5(1) 0.643573D-04 -0.650654D-03 -0.165173D-02 7(1) 1(1) 0.266105D-04 0.404939D-04 0.978983D-03 7(1) 2(1) -0.542647D-05 -0.268055D-04 0.109915D-04 7(1) 3(1) 0.487835D-04 0.587729D-06 -0.334044D-04 7(1) 4(1) 0.370849D-04 -0.703408D-03 -0.311866D-03 7(1) 5(1) -0.129331D-03 -0.382741D-04 -0.760215D-05 7(1) 6(1) 0.611748D-04 0.107056D-03 0.585777D-04 8(1) 1(1) 0.241014D-05 -0.302484D-05 0.173097D-05 8(1) 2(1) 0.265243D-04 -0.514744D-04 0.626017D-04 8(1) 3(1) 0.452258D-03 -0.101715D-02 0.110532D-02 8(1) 4(1) -0.224240D-04 0.252788D-04 -0.453674D-04 8(1) 5(1) 0.912157D-03 -0.348558D-03 0.448608D-04 8(1) 6(1) 0.929801D-03 -0.700063D-04 -0.224850D-03 8(1) 7(1) 0.329659D-04 -0.523160D-04 0.599571D-05 9(1) 1(1) 0.197841D-03 -0.564712D-03 0.217490D-03 9(1) 2(1) 0.694698D-04 -0.412328D-05 -0.115229D-03 9(1) 3(1) -0.328062D-04 0.758172D-04 -0.283092D-04 9(1) 4(1) 0.110262D-02 0.151943D-03 0.820088D-03 9(1) 5(1) -0.571174D-04 -0.967654D-04 -0.590322D-04 9(1) 6(1) 0.479371D-04 0.690068D-04 0.221943D-04 9(1) 7(1) -0.317144D-03 -0.508801D-03 0.138890D-03 9(1) 8(1) -0.158776D-05 0.108418D-03 -0.105412D-04 10(1) 1(1) 0.201584D-04 -0.323713D-04 -0.225455D-04 10(1) 2(1) -0.219179D-03 0.632492D-03 -0.101361D-02 10(1) 3(1) -0.353479D-04 -0.585666D-04 0.257992D-03 10(1) 4(1) 0.735274D-04 0.163581D-04 0.808934D-04 10(1) 5(1) 0.936528D-03 0.810327D-03 -0.263674D-03 10(1) 6(1) -0.316685D-03 -0.993401D-03 0.904063D-06 10(1) 7(1) -0.156389D-03 -0.274879D-03 -0.151248D-03 10(1) 8(1) 0.137277D-03 -0.675108D-04 -0.118829D-03 10(1) 9(1) -0.317165D-04 0.123268D-04 0.212747D-04 11(1) 1(1) -0.152952D-04 0.109957D-04 -0.274313D-04 11(1) 2(1) 0.228099D-03 -0.618328D-03 -0.193569D-03 11(1) 3(1) -0.120642D-03 0.250300D-03 0.255301D-03 11(1) 4(1) -0.455239D-04 0.128617D-04 -0.272232D-04 11(1) 5(1) 0.848596D-03 0.376797D-03 -0.503488D-03 11(1) 6(1) 0.793206D-03 -0.135115D-02 0.674859D-03 11(1) 7(1) 0.227753D-04 0.650375D-04 0.126376D-04 11(1) 8(1) 0.414650D-03 -0.684166D-04 -0.273842D-03 11(1) 9(1) 0.128832D-04 -0.510395D-04 0.138557D-05 11(1) 10(1) 0.987073D-03 -0.649042D-03 0.690900D-03 12(1) 1(1) 0.210448D-03 0.733265D-04 0.102417D-03 12(1) 2(1) -0.946591D-04 0.488603D-04 0.175643D-03 12(1) 3(1) 0.607893D-04 0.336204D-03 0.430732D-03 12(1) 4(1) 0.370416D-03 -0.230431D-03 0.270949D-03 12(1) 5(1) 0.384315D-03 -0.353510D-03 0.101525D-02 12(1) 6(1) -0.370233D-03 -0.471965D-03 0.256102D-03 12(1) 7(1) -0.847909D-03 -0.136562D-02 0.180686D-03 12(1) 8(1) 0.339922D-04 -0.973783D-04 -0.179009D-03 12(1) 9(1) -0.328533D-03 0.220738D-03 -0.326789D-03 12(1) 10(1) 0.869333D-04 -0.772357D-06 -0.162555D-03 12(1) 11(1) 0.841287D-04 0.613591D-03 -0.634237D-03 13(1) 1(1) -0.174046D-03 -0.102480D-03 -0.854578D-05 13(1) 2(1) -0.115634D-03 0.263582D-03 0.101095D-03 13(1) 3(1) 0.229838D-04 0.319096D-03 0.184831D-03 13(1) 4(1) -0.275335D-03 0.163444D-03 -0.218793D-03 13(1) 5(1) 0.406883D-03 -0.373403D-03 0.112076D-02 13(1) 6(1) -0.514884D-03 -0.551774D-03 0.171182D-03 13(1) 7(1) 0.712554D-03 0.129653D-02 -0.330399D-03 13(1) 8(1) 0.161657D-04 -0.267120D-04 -0.108922D-03 13(1) 9(1) 0.253596D-03 -0.200471D-03 0.295161D-03 13(1) 10(1) 0.138511D-03 0.479267D-03 -0.166119D-03 13(1) 11(1) 0.970578D-04 0.586364D-03 -0.720016D-03 13(1) 12(1) 0.312151D-03 0.336528D-03 0.276737D-03 14(1) 1(1) -0.404803D-03 0.278002D-03 -0.152061D-02 14(1) 2(1) -0.354019D-05 0.962185D-04 0.776833D-04 14(1) 3(1) 0.230248D-04 0.390017D-04 0.861594D-05 14(1) 4(1) 0.226926D-03 0.142809D-02 0.443763D-05 14(1) 5(1) 0.106040D-04 -0.124229D-03 0.899577D-05 14(1) 6(1) 0.112230D-03 0.719615D-04 -0.882502D-05 14(1) 7(1) -0.116784D-03 -0.219820D-03 -0.614097D-03 14(1) 8(1) 0.580853D-04 -0.980261D-05 0.233195D-04 14(1) 9(1) 0.856391D-03 0.129189D-02 0.191360D-03 14(1) 10(1) -0.123338D-03 0.375580D-04 -0.788439D-04 14(1) 11(1) -0.514038D-05 -0.339459D-04 -0.781205D-04 14(1) 12(1) 0.906469D-05 -0.196625D-03 0.717804D-04 14(1) 13(1) 0.314306D-04 0.221888D-03 -0.117883D-03 15(1) 1(1) -0.255122D-03 -0.195696D-03 -0.764037D-04 15(1) 2(1) 0.445546D-04 -0.219586D-03 0.365231D-03 15(1) 3(1) 0.171552D-03 -0.179745D-03 0.335280D-03 15(1) 4(1) -0.339246D-03 0.282597D-03 -0.215313D-03 15(1) 5(1) -0.260444D-03 0.133680D-02 -0.356212D-03 15(1) 6(1) -0.148679D-02 -0.569291D-03 0.110815D-03 15(1) 7(1) -0.794686D-04 -0.180857D-03 0.532652D-04 15(1) 8(1) -0.518480D-03 0.847415D-04 -0.141669D-04 15(1) 9(1) 0.300605D-03 0.153322D-04 0.286123D-03 15(1) 10(1) 0.589595D-03 0.417876D-03 0.489562D-03 15(1) 11(1) 0.318590D-03 -0.148422D-03 0.132577D-02 15(1) 12(1) -0.268244D-03 -0.489693D-04 0.219562D-03 15(1) 13(1) -0.430615D-03 -0.156915D-04 0.242457D-03 15(1) 14(1) 0.109590D-01 -0.893199D-02 0.270401D-02 16(1) 1(1) -0.105548D-02 -0.960408D-03 0.281930D-03 16(1) 2(1) -0.483280D-04 0.157355D-03 -0.295335D-04 16(1) 3(1) -0.386021D-04 0.599261D-04 -0.130629D-03 16(1) 4(1) -0.160349D-02 0.440723D-03 -0.961383D-03 16(1) 5(1) 0.937936D-04 -0.309600D-03 0.115121D-03 16(1) 6(1) 0.329320D-03 0.820918D-04 -0.529896D-04 16(1) 7(1) -0.664985D-05 -0.523940D-03 0.410651D-03 16(1) 8(1) 0.149742D-03 -0.503110D-04 0.168643D-04 16(1) 9(1) 0.921746D-03 -0.486806D-03 0.122350D-02 16(1) 10(1) -0.766084D-04 -0.542577D-04 -0.100420D-03 16(1) 11(1) -0.240861D-04 0.149352D-04 -0.276724D-03 16(1) 12(1) 0.325955D-03 0.136073D-04 -0.605991D-04 16(1) 13(1) -0.124460D-03 0.411053D-04 -0.862103D-04 16(1) 14(1) -0.521511D-02 0.742546D-02 -0.447687D-02 16(1) 15(1) 0.818794D-02 -0.644422D-03 0.146682D-01 17(1) 1(1) 0.300634D-04 0.306468D-04 -0.327486D-04 17(1) 2(1) 0.699387D-04 -0.137821D-03 -0.176614D-03 17(1) 3(1) -0.106114D-03 0.234345D-03 0.102136D-03 17(1) 4(1) 0.637457D-04 -0.127383D-04 0.281918D-04 17(1) 5(1) 0.129345D-02 0.284154D-03 -0.110244D-03 17(1) 6(1) 0.683473D-03 -0.157936D-02 0.200958D-04 17(1) 7(1) -0.447508D-04 -0.660284D-04 -0.639205D-04 17(1) 8(1) 0.597012D-03 -0.329479D-03 -0.386532D-03 17(1) 9(1) -0.463987D-04 0.488114D-05 -0.399139D-04 17(1) 10(1) 0.952122D-03 0.408249D-03 0.558432D-03 17(1) 11(1) 0.178509D-02 -0.344047D-04 0.352037D-03 17(1) 12(1) 0.231662D-03 0.783039D-03 -0.123946D-02 17(1) 13(1) 0.378845D-03 0.100089D-02 -0.134276D-02 17(1) 14(1) -0.137221D-01 -0.386571D-02 0.296619D-01 17(1) 15(1) 0.201324D-02 0.154143D-03 0.494779D-03 17(1) 16(1) -0.104445D-01 -0.722836D-02 0.969392D-02 18(1) 1(1) -0.420145D-04 0.369310D-04 0.588323D-04 18(1) 2(1) 0.464146D-04 0.495904D-04 -0.804162D-03 18(1) 3(1) 0.218806D-03 -0.237212D-03 0.108546D-02 18(1) 4(1) -0.175963D-03 -0.595367D-04 0.275452D-04 18(1) 5(1) -0.419535D-04 -0.760178D-04 0.843650D-04 18(1) 6(1) -0.590121D-04 0.252022D-03 0.166965D-03 18(1) 7(1) -0.642990D-03 -0.136529D-02 0.155774D-03 18(1) 8(1) 0.541709D-03 -0.881720D-03 0.684380D-04 18(1) 9(1) -0.166015D-03 0.169703D-03 0.239903D-04 18(1) 10(1) -0.665519D-04 0.435816D-03 -0.990915D-06 18(1) 11(1) -0.808530D-06 -0.105042D-03 0.244593D-05 18(1) 12(1) -0.223328D-03 -0.388832D-04 -0.106063D-02 18(1) 13(1) 0.196851D-03 0.436729D-04 0.482200D-03 18(1) 14(1) -0.171987D-03 -0.269747D-03 0.268324D-03 18(1) 15(1) 0.584243D-04 0.214363D-02 0.149946D-02 18(1) 16(1) -0.394600D-03 0.142497D-04 0.973517D-03 18(1) 17(1) 0.435156D-03 -0.129697D-03 0.310942D-03 19(1) 1(1) -0.154013D-04 0.451103D-04 -0.187915D-04 19(1) 2(1) -0.406561D-04 0.129755D-03 -0.784969D-03 19(1) 3(1) -0.373764D-03 0.258909D-03 -0.137720D-02 19(1) 4(1) -0.716443D-04 -0.774991D-04 0.692079D-04 19(1) 5(1) -0.982044D-04 0.281648D-03 -0.638089D-03 19(1) 6(1) -0.326703D-03 -0.255155D-03 -0.600817D-04 19(1) 7(1) -0.372319D-03 -0.851219D-03 0.592278D-04 19(1) 8(1) -0.860903D-03 0.132508D-02 -0.164275D-04 19(1) 9(1) -0.133966D-03 0.285012D-04 -0.625915D-05 19(1) 10(1) 0.111482D-03 0.567652D-03 0.161601D-03 19(1) 11(1) 0.160600D-03 -0.544189D-03 0.792517D-03 19(1) 12(1) -0.263825D-03 -0.195790D-03 -0.971498D-04 19(1) 13(1) 0.103804D-03 -0.994103D-04 0.785675D-03 19(1) 14(1) 0.284110D-03 0.819841D-04 0.342878D-03 19(1) 15(1) -0.410547D-02 -0.188604D-02 -0.494075D-03 19(1) 16(1) 0.559414D-03 0.752230D-03 0.730414D-03 19(1) 17(1) 0.278942D-03 0.743847D-03 -0.257327D-02 19(1) 18(1) 0.254570D-03 -0.402907D-02 0.168405D-02 20(1) 1(1) -0.467133D-04 0.191906D-04 0.984835D-05 20(1) 2(1) -0.792038D-05 -0.278596D-03 0.153042D-02 20(1) 3(1) -0.112439D-03 0.312127D-04 -0.525385D-03 20(1) 4(1) -0.664414D-04 0.747149D-04 0.991606D-05 20(1) 5(1) 0.133256D-03 -0.162024D-03 0.329589D-03 20(1) 6(1) 0.173222D-03 -0.131421D-03 -0.206309D-03 20(1) 7(1) -0.491044D-03 -0.952790D-03 0.970487D-04 20(1) 8(1) 0.348437D-04 0.115210D-03 0.927448D-04 20(1) 9(1) -0.146077D-04 0.265187D-03 0.472549D-05 20(1) 10(1) -0.912148D-04 -0.129524D-02 -0.169842D-03 20(1) 11(1) -0.865586D-04 0.723396D-03 -0.568297D-03 20(1) 12(1) -0.806520D-04 0.115599D-03 -0.485305D-03 20(1) 13(1) 0.175992D-03 -0.851895D-04 0.691569D-03 20(1) 14(1) -0.200783D-03 0.301192D-03 0.368235D-03 20(1) 15(1) 0.272349D-02 -0.120304D-02 -0.782902D-03 20(1) 16(1) -0.745198D-03 0.483769D-03 0.132394D-02 20(1) 17(1) -0.481920D-03 -0.665527D-04 0.153427D-02 20(1) 18(1) -0.203160D-02 0.273419D-02 0.401287D-02 20(1) 19(1) -0.150173D-02 0.359001D-02 0.289651D-02 21(1) 1(1) -0.236873D-03 -0.162721D-02 0.113853D-02 21(1) 2(1) 0.318532D-04 0.115256D-03 -0.274478D-04 21(1) 3(1) -0.217660D-05 0.117472D-03 0.354680D-04 21(1) 4(1) 0.148299D-02 0.353006D-03 0.145457D-02 21(1) 5(1) -0.212498D-04 -0.554398D-04 0.523802D-05 21(1) 6(1) 0.725747D-04 0.174428D-05 0.124610D-04 21(1) 7(1) -0.841968D-03 -0.118676D-02 0.145930D-03 21(1) 8(1) -0.536520D-04 0.105596D-03 -0.156253D-04 21(1) 9(1) -0.201900D-02 0.999783D-03 0.665047D-03 21(1) 10(1) -0.213519D-03 -0.251910D-05 -0.387879D-04 21(1) 11(1) 0.100595D-03 -0.286240D-04 0.232621D-04 21(1) 12(1) -0.437885D-03 0.864138D-04 -0.696536D-03 21(1) 13(1) 0.366399D-03 -0.721953D-04 0.618099D-03 21(1) 14(1) -0.200970D-02 -0.274627D-02 -0.462357D-03 21(1) 15(1) -0.624838D-03 -0.120739D-04 -0.499024D-03 21(1) 16(1) -0.223034D-02 0.124357D-02 -0.243905D-02 21(1) 17(1) -0.313910D-04 -0.661719D-04 0.781494D-04 21(1) 18(1) -0.547313D-03 0.453694D-03 0.334901D-03 21(1) 19(1) 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35(1) 0.192066D-02 -0.823041D-03 0.142427D-03 55(1) 36(1) 0.156471D-02 0.850964D-03 -0.832210D-03 55(1) 37(1) 0.388430D-03 -0.155307D-03 -0.282550D-03 55(1) 38(1) -0.114319D-03 0.950445D-05 -0.566991D-03 55(1) 39(1) -0.127996D-02 -0.471142D-03 -0.964609D-03 55(1) 40(1) 0.773727D-04 0.127140D-03 -0.276229D-03 55(1) 41(1) 0.116088D-02 0.504421D-03 -0.557218D-03 55(1) 42(1) 0.577115D-03 0.478187D-02 -0.700046D-02 55(1) 43(1) 0.245006D-02 0.139730D-02 -0.990658D-04 55(1) 44(1) -0.214875D-02 0.161562D-02 -0.146795D-02 55(1) 45(1) -0.302357D-02 -0.381159D-02 -0.276669D-02 55(1) 46(1) -0.111583D-01 -0.274473D-02 -0.735359D-02 55(1) 47(1) 0.734390D-03 -0.672509D-03 0.427272D-04 55(1) 48(1) -0.140213D-02 -0.278109D-03 -0.128296D-02 55(1) 49(1) -0.728989D-03 0.374452D-03 -0.705301D-03 55(1) 50(1) -0.139093D-02 -0.184895D-03 -0.357708D-03 55(1) 51(1) -0.750231D-05 0.252238D-04 -0.112551D-03 55(1) 52(1) 0.767965D-03 -0.983454D-04 0.466063D-03 55(1) 53(1) 0.228128D-03 0.191340D-03 0.105732D-05 55(1) 54(1) -0.904019D-03 0.563444D-03 -0.276967D-03 56(1) 1(1) 0.196151D-03 0.831695D-03 0.136704D-02 56(1) 2(1) -0.717191D-03 0.462373D-03 -0.517885D-04 56(1) 3(1) -0.365523D-03 -0.844199D-03 -0.982571D-04 56(1) 4(1) 0.108572D-02 0.828180D-03 -0.135041D-02 56(1) 5(1) 0.544246D-03 0.111915D-03 -0.235744D-03 56(1) 6(1) -0.284462D-03 0.796607D-03 -0.110449D-02 56(1) 7(1) 0.133695D-03 0.198108D-03 -0.119071D-02 56(1) 8(1) 0.449295D-04 -0.370301D-04 -0.353000D-03 56(1) 9(1) 0.109210D-02 0.233568D-02 -0.102752D-02 56(1) 10(1) -0.419665D-03 0.527374D-03 -0.490240D-03 56(1) 11(1) -0.121453D-02 -0.481303D-03 0.715514D-03 56(1) 12(1) -0.111482D-01 0.560105D-02 -0.292870D-01 56(1) 13(1) -0.276722D-02 -0.852998D-03 -0.420756D-02 56(1) 14(1) -0.310803D-03 -0.153627D-03 0.160850D-02 56(1) 15(1) -0.672766D-04 -0.283419D-03 0.680328D-05 56(1) 16(1) -0.801183D-03 -0.915725D-03 0.804126D-04 56(1) 17(1) 0.317376D-03 -0.379103D-04 -0.131921D-04 56(1) 18(1) -0.378150D-04 -0.817759D-03 0.104618D-03 56(1) 19(1) -0.275639D-03 0.158360D-03 -0.792469D-03 56(1) 20(1) -0.259970D-04 -0.409487D-03 0.371619D-03 56(1) 21(1) -0.107686D-02 -0.260862D-02 0.841390D-04 56(1) 22(1) -0.162998D-04 0.311360D-03 0.942282D-04 56(1) 23(1) 0.219533D-03 -0.799502D-04 0.521524D-04 56(1) 24(1) 0.497748D-04 0.167383D-03 0.172379D-04 56(1) 25(1) -0.146763D-04 0.189699D-03 -0.132406D-03 56(1) 26(1) -0.205277D-03 0.216317D-03 -0.311531D-03 56(1) 27(1) 0.288597D-03 0.552718D-04 -0.342686D-03 56(1) 28(1) 0.212943D-03 0.104697D-02 0.565886D-03 56(1) 29(1) 0.118940D-02 0.878315D-04 -0.217290D-03 56(1) 30(1) 0.399876D-03 -0.316162D-02 -0.486861D-02 56(1) 31(1) -0.148834D-02 -0.854531D-04 -0.139930D-03 56(1) 32(1) 0.987123D-02 0.213645D-02 -0.193342D-04 56(1) 33(1) -0.376910D-04 0.686248D-05 -0.485029D-03 56(1) 34(1) 0.234467D-02 -0.348258D-03 0.949919D-03 56(1) 35(1) 0.208315D-03 0.164376D-03 -0.846818D-03 56(1) 36(1) -0.176982D-02 -0.675227D-03 0.235730D-03 56(1) 37(1) -0.139018D-03 0.229367D-04 0.899971D-03 56(1) 38(1) -0.273489D-03 0.294457D-02 0.978915D-03 56(1) 39(1) 0.511087D-03 -0.163176D-03 -0.139701D-03 56(1) 40(1) -0.424493D-03 0.477341D-03 -0.140753D-03 56(1) 41(1) -0.455127D-02 -0.206421D-02 0.233045D-02 56(1) 42(1) -0.142757D-01 -0.149889D-01 0.163263D-02 56(1) 43(1) -0.932909D-02 -0.152809D-01 0.257309D-03 56(1) 44(1) -0.199524D-01 -0.160248D-01 -0.264337D-02 56(1) 45(1) 0.305206D-02 0.115591D-02 0.228627D-02 56(1) 46(1) -0.453095D-04 0.186441D-02 0.190394D-02 56(1) 47(1) 0.960167D-03 0.121481D-02 0.827287D-03 56(1) 48(1) 0.867518D-03 -0.116419D-03 0.182809D-02 56(1) 49(1) 0.428470D-03 0.786292D-03 0.820845D-03 56(1) 50(1) 0.272678D-03 0.237346D-02 0.270590D-02 56(1) 51(1) -0.501499D-03 0.873205D-03 0.119971D-02 56(1) 52(1) -0.273217D-02 0.170106D-02 -0.123102D-02 56(1) 53(1) -0.400933D-03 -0.606140D-04 -0.298793D-03 56(1) 54(1) 0.238479D-03 -0.507834D-03 0.718425D-03 56(1) 55(1) -0.161413D-03 -0.104115D-02 0.486534D-03 57(1) 1(1) -0.671910D-03 0.925971D-03 0.710958D-03 57(1) 2(1) 0.738820D-03 -0.427282D-03 -0.216119D-03 57(1) 3(1) 0.472969D-03 0.732397D-03 0.377533D-05 57(1) 4(1) 0.479766D-03 0.153797D-03 -0.517248D-03 57(1) 5(1) -0.104408D-02 -0.215421D-03 0.348506D-03 57(1) 6(1) 0.429709D-03 -0.122499D-02 0.113735D-02 57(1) 7(1) 0.860923D-03 0.901967D-03 -0.987748D-03 57(1) 8(1) -0.312973D-02 0.125182D-02 -0.896999D-02 57(1) 9(1) 0.408198D-03 -0.156099D-03 0.221597D-03 57(1) 10(1) 0.966731D-03 0.568561D-03 -0.115634D-02 57(1) 11(1) 0.709013D-03 0.128137D-03 0.113090D-03 57(1) 12(1) -0.429130D-04 0.393688D-02 -0.341336D-03 57(1) 13(1) -0.550822D-03 0.293964D-02 0.229163D-05 57(1) 14(1) -0.361400D-03 0.143630D-03 0.865632D-03 57(1) 15(1) -0.122197D-03 -0.140300D-03 0.205258D-03 57(1) 16(1) -0.110748D-03 -0.536985D-03 -0.163289D-03 57(1) 17(1) -0.342268D-03 0.190427D-04 -0.501857D-04 57(1) 18(1) -0.165968D-03 0.389478D-05 -0.644797D-04 57(1) 19(1) 0.226453D-03 -0.293701D-03 0.228324D-03 57(1) 20(1) 0.447513D-03 0.442510D-04 -0.272260D-03 57(1) 21(1) -0.105702D-03 -0.134469D-02 0.430608D-03 57(1) 22(1) -0.177582D-03 0.594943D-04 -0.267609D-03 57(1) 23(1) -0.406722D-03 -0.821171D-04 -0.115834D-03 57(1) 24(1) 0.318191D-03 0.737867D-04 0.630963D-04 57(1) 25(1) 0.208872D-03 -0.642624D-03 0.934677D-04 57(1) 26(1) -0.120773D-03 -0.504188D-03 0.356574D-03 57(1) 27(1) 0.564476D-03 -0.288564D-03 -0.116285D-03 57(1) 28(1) 0.656489D-03 0.214449D-03 0.270093D-03 57(1) 29(1) -0.675082D-03 0.494310D-03 0.118918D-03 57(1) 30(1) 0.561944D-03 -0.892308D-03 0.924510D-03 57(1) 31(1) 0.954531D-03 -0.350123D-03 0.604010D-03 57(1) 32(1) -0.521512D-03 -0.309426D-03 -0.499702D-04 57(1) 33(1) 0.184023D-03 -0.650289D-03 0.653151D-03 57(1) 34(1) 0.686845D-03 0.175544D-03 0.855746D-03 57(1) 35(1) -0.153688D-01 0.748057D-02 0.198732D-03 57(1) 36(1) -0.907602D-03 0.275086D-03 0.353601D-04 57(1) 37(1) -0.262393D-03 0.123077D-03 -0.998607D-03 57(1) 38(1) -0.187415D-03 0.484686D-03 0.780808D-03 57(1) 39(1) 0.208056D-04 -0.724881D-03 0.734898D-04 57(1) 40(1) 0.129804D-02 0.123869D-03 0.968681D-04 57(1) 41(1) 0.231095D-02 0.119319D-03 0.236673D-02 57(1) 42(1) -0.756347D-02 -0.541092D-02 -0.204021D-02 57(1) 43(1) -0.314619D-03 -0.833257D-03 -0.560078D-03 57(1) 44(1) 0.674932D-02 0.633019D-03 0.867425D-03 57(1) 45(1) -0.127917D-01 0.175332D-01 0.156452D-01 57(1) 46(1) 0.105351D-03 0.436236D-02 0.465147D-02 57(1) 47(1) 0.570716D-03 -0.423009D-03 -0.317699D-04 57(1) 48(1) 0.836524D-03 -0.165236D-02 -0.119801D-01 57(1) 49(1) -0.102863D-02 0.114528D-02 0.123951D-02 57(1) 50(1) 0.321899D-03 -0.444425D-02 -0.407760D-02 57(1) 51(1) 0.337891D-03 0.200996D-03 -0.324757D-03 57(1) 52(1) 0.268585D-02 -0.482752D-03 0.148156D-02 57(1) 53(1) 0.221879D-03 -0.496852D-03 0.306790D-03 57(1) 54(1) 0.507604D-03 -0.396940D-03 -0.104570D-03 57(1) 55(1) 0.258729D-03 -0.591802D-03 0.148486D-03 57(1) 56(1) 0.283848D-03 0.341237D-03 0.351242D-03 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.210884D-02 0.255121D-01 -0.752753D-02 2(1) 0.652139D-02 0.142474D-01 -0.252672D-01 3(1) -0.187974D-01 0.444935D-02 -0.660215D-02 4(1) -0.218139D-01 -0.839248D-02 -0.142219D-01 5(1) 0.231280D-01 -0.195797D-01 -0.593087D-02 6(1) 0.258385D-01 0.210735D-01 0.468019D-02 7(1) -0.651951D-02 -0.110366D-02 -0.581396D-02 8(1) -0.173530D-01 -0.281267D-02 0.111917D-02 9(1) 0.213825D-01 -0.491656D-02 -0.143727D-01 10(1) 0.200764D-01 -0.139652D-01 0.653726D-02 11(1) 0.194320D-01 -0.751144D-02 -0.166456D-01 12(1) 0.901096D-02 -0.706743D-02 -0.830224D-02 13(1) -0.398947D-02 -0.106140D-01 -0.443414D-02 14(1) 0.387436D-02 0.131837D-01 -0.450782D-02 15(1) -0.242613D-02 -0.159127D-02 -0.536477D-02 16(1) 0.405126D-02 0.257098D-02 0.212247D-02 17(1) 0.386068D-02 -0.175569D-02 0.131678D-01 18(1) 0.521322D-02 -0.699349D-02 0.103526D-01 19(1) -0.663933D-02 0.889912D-02 0.240152D-02 20(1) 0.143576D-02 0.821478D-02 0.685962D-02 21(1) 0.116627D-02 0.331467D-02 0.686248D-02 22(1) -0.637392D-02 -0.167602D-02 -0.159429D-02 23(1) 0.417086D-02 -0.713171D-02 -0.984719D-03 24(1) 0.200992D-03 -0.176838D-02 -0.349929D-02 25(1) 0.861181D-02 0.523077D-02 -0.232853D-02 26(1) -0.118131D-01 0.556282D-02 -0.568315D-02 27(1) -0.638167D-02 -0.516326D-02 -0.356734D-03 28(1) 0.262876D-04 -0.340695D-02 0.221703D-04 29(1) -0.254642D-02 0.760354D-02 0.919850D-02 30(1) 0.306534D-01 0.870846D-02 -0.927455D-03 31(1) -0.522642D-02 0.148531D-01 -0.180334D-01 32(1) -0.347722D-01 0.995323D-02 0.299255D-02 33(1) 0.236318D-01 0.100160D-01 0.537211D-03 34(1) 0.160540D-01 0.656914D-02 0.451435D-03 35(1) 0.370084D-02 -0.616683D-02 0.200746D-02 36(1) 0.291692D-02 0.322273D-02 0.612766D-02 37(1) 0.926654D-03 -0.700428D-02 -0.270605D-02 38(1) -0.208875D-02 0.387700D-01 -0.209236D-01 39(1) 0.899281D-02 0.168497D-01 -0.397166D-01 40(1) 0.317877D-02 0.257895D-01 -0.612993D-01 41(1) -0.562485D-01 -0.460952D-01 -0.598089D-02 42(1) 0.296034D-01 -0.258898D-01 0.488349D-02 43(1) -0.370524D-01 -0.666242D-02 -0.192713D-01 44(1) 0.341837D-01 -0.161054D-01 -0.101807D-01 45(1) -0.343415D-02 -0.181071D-01 -0.222218D-01 46(1) -0.144020D-01 -0.363885D-02 -0.384706D-02 47(1) -0.524676D-02 -0.706209D-03 -0.117581D-01 48(1) 0.513373D-01 -0.737204D-02 0.380327D-02 49(1) 0.630565D-02 -0.272474D-01 -0.237010D-01 50(1) -0.424268D-02 -0.717067D-02 -0.158253D-01 51(1) 0.289603D-01 0.634285D-02 0.144550D-01 52(1) -0.261037D-01 0.122896D-01 -0.809083D-02 53(1) 0.104291D-01 -0.228652D-01 -0.138765D-01 54(1) 0.186504D-01 0.127543D-02 0.960674D-02 55(1) 0.894397D-02 -0.301389D-02 0.296937D-02 56(1) -0.101487D-01 0.376940D-02 -0.388424D-02 57(1) 0.109014D-01 0.431023D-02 0.815444D-02 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) 0.575027D-04 -0.103874D-02 0.129898D-02 2(2) -0.611516D-03 0.106993D-02 0.188147D-02 3(2) -0.381373D-03 -0.144655D-02 -0.155789D-02 4(2) -0.198268D-02 0.106351D-02 0.608086D-03 5(2) 0.254771D-03 0.190571D-03 0.189161D-03 6(2) 0.216213D-02 0.499192D-03 -0.292310D-03 7(2) -0.912853D-04 0.235143D-03 -0.184634D-02 8(2) 0.114413D-02 -0.178316D-02 0.248013D-04 9(2) -0.181252D-03 0.171673D-03 -0.157361D-03 10(2) 0.966014D-03 -0.659588D-03 0.553997D-03 11(2) 0.185813D-02 0.112056D-02 0.843446D-03 12(2) 0.162627D-04 0.562563D-03 0.498586D-03 13(2) 0.231138D-03 -0.812813D-03 -0.296141D-03 14(2) 0.687162D-02 0.785269D-02 -0.287248D-02 15(2) -0.661769D-02 0.740048D-03 0.694253D-02 16(2) -0.885457D-02 -0.919316D-03 0.813661D-02 17(2) -0.121250D-01 -0.149275D-01 0.365234D-02 18(2) -0.421335D-03 0.604955D-03 0.179568D-02 19(2) -0.707144D-03 0.436084D-02 0.339990D-02 20(2) 0.134479D-02 -0.132647D-02 0.323280D-02 21(2) 0.561491D-02 -0.225414D-02 -0.300572D-02 22(2) -0.226999D-02 -0.841190D-03 0.254067D-03 23(2) -0.156439D-02 -0.209915D-03 -0.233959D-03 24(2) -0.417617D-03 -0.295732D-03 0.853557D-04 25(2) -0.870568D-03 -0.154375D-03 0.329465D-04 26(2) 0.126065D-03 -0.241769D-03 0.330205D-04 27(2) 0.661838D-03 -0.597360D-03 -0.420696D-03 28(2) -0.115677D-02 -0.295124D-03 0.108184D-03 29(2) 0.472586D-03 -0.769304D-04 0.581233D-04 30(2) 0.132588D-02 0.224985D-03 0.597621D-04 31(2) 0.106438D-02 0.142868D-03 0.121917D-04 32(2) -0.485182D-03 0.113254D-03 0.273912D-03 33(2) 0.180709D-03 0.214301D-03 0.689163D-04 34(2) -0.868054D-03 -0.813629D-03 -0.812284D-03 35(2) -0.343391D-03 0.622796D-03 -0.121977D-02 36(2) 0.350465D-05 0.271674D-04 -0.226343D-04 37(2) 0.563640D-03 -0.295771D-04 0.289911D-04 38(2) 0.114830D-02 0.155995D-03 -0.180909D-03 39(2) 0.495951D-04 0.575778D-03 -0.113926D-03 40(2) 0.117609D-02 0.755495D-03 -0.113431D-02 41(2) 0.136607D-02 0.161518D-02 -0.155450D-02 42(2) -0.435615D-02 0.325479D-02 0.268184D-02 43(2) 0.215190D-02 -0.177123D-02 0.319253D-02 44(2) -0.207765D-02 0.353983D-03 0.140632D-02 45(2) -0.227140D-02 -0.263003D-02 0.841487D-03 46(2) -0.176583D-02 -0.211440D-02 -0.829020D-03 47(2) -0.107992D-02 -0.152876D-02 0.171834D-03 48(2) -0.957026D-03 -0.310089D-02 0.190680D-02 49(2) 0.122863D-02 -0.188072D-02 -0.226891D-02 50(2) 0.785107D-03 -0.484394D-04 -0.408008D-03 51(2) 0.298983D-02 -0.189507D-03 0.309017D-03 52(2) -0.598392D-04 0.507157D-03 0.638588D-04 53(2) -0.889719D-03 0.802702D-03 -0.405378D-03 54(2) -0.741150D-03 -0.146807D-03 -0.863292D-03 55(2) -0.318806D-03 0.154065D-02 0.378086D-03 56(2) 0.211530D-03 0.774757D-03 0.230470D-03 57(2) -0.194702D-03 -0.637303D-03 -0.758475D-03 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.286349D-04 0.865304D-04 -0.247753D-04 3(1) 1(1) 0.119897D-04 -0.626160D-04 -0.129396D-03 3(1) 2(1) 0.103370D-03 -0.298545D-03 -0.453443D-03 4(1) 1(1) -0.130016D-02 -0.780296D-03 -0.467392D-03 4(1) 2(1) 0.336791D-04 0.426674D-04 -0.956160D-04 4(1) 3(1) -0.269268D-06 0.144317D-03 0.128297D-03 5(1) 1(1) -0.265021D-04 0.738357D-05 0.509831D-04 5(1) 2(1) -0.387828D-03 0.167306D-04 0.433407D-03 5(1) 3(1) -0.424579D-03 -0.302313D-03 -0.603054D-03 5(1) 4(1) 0.613294D-04 -0.235667D-04 -0.888852D-06 6(1) 1(1) 0.295664D-05 -0.366018D-04 0.243944D-04 6(1) 2(1) 0.169490D-03 0.575996D-04 0.135142D-03 6(1) 3(1) -0.305015D-03 -0.355091D-04 0.544284D-04 6(1) 4(1) 0.245613D-04 0.132229D-04 0.164494D-04 6(1) 5(1) 0.643573D-04 -0.650654D-03 -0.165173D-02 7(1) 1(1) 0.266105D-04 0.404939D-04 0.978983D-03 7(1) 2(1) -0.542647D-05 -0.268055D-04 0.109915D-04 7(1) 3(1) 0.487835D-04 0.587729D-06 -0.334044D-04 7(1) 4(1) 0.370849D-04 -0.703408D-03 -0.311866D-03 7(1) 5(1) -0.129331D-03 -0.382741D-04 -0.760215D-05 7(1) 6(1) 0.611748D-04 0.107056D-03 0.585777D-04 8(1) 1(1) 0.241014D-05 -0.302484D-05 0.173097D-05 8(1) 2(1) 0.265243D-04 -0.514744D-04 0.626017D-04 8(1) 3(1) 0.452258D-03 -0.101715D-02 0.110532D-02 8(1) 4(1) -0.224240D-04 0.252788D-04 -0.453674D-04 8(1) 5(1) 0.912157D-03 -0.348558D-03 0.448608D-04 8(1) 6(1) 0.929801D-03 -0.700063D-04 -0.224850D-03 8(1) 7(1) 0.329659D-04 -0.523160D-04 0.599571D-05 9(1) 1(1) 0.197841D-03 -0.564712D-03 0.217490D-03 9(1) 2(1) 0.694698D-04 -0.412328D-05 -0.115229D-03 9(1) 3(1) -0.328062D-04 0.758172D-04 -0.283092D-04 9(1) 4(1) 0.110262D-02 0.151943D-03 0.820088D-03 9(1) 5(1) -0.571174D-04 -0.967654D-04 -0.590322D-04 9(1) 6(1) 0.479371D-04 0.690068D-04 0.221943D-04 9(1) 7(1) -0.317144D-03 -0.508801D-03 0.138890D-03 9(1) 8(1) -0.158776D-05 0.108418D-03 -0.105412D-04 10(1) 1(1) 0.201584D-04 -0.323713D-04 -0.225455D-04 10(1) 2(1) -0.219179D-03 0.632492D-03 -0.101361D-02 10(1) 3(1) -0.353479D-04 -0.585666D-04 0.257992D-03 10(1) 4(1) 0.735274D-04 0.163581D-04 0.808934D-04 10(1) 5(1) 0.936528D-03 0.810327D-03 -0.263674D-03 10(1) 6(1) -0.316685D-03 -0.993401D-03 0.904063D-06 10(1) 7(1) -0.156389D-03 -0.274879D-03 -0.151248D-03 10(1) 8(1) 0.137277D-03 -0.675108D-04 -0.118829D-03 10(1) 9(1) -0.317165D-04 0.123268D-04 0.212747D-04 11(1) 1(1) -0.152952D-04 0.109957D-04 -0.274313D-04 11(1) 2(1) 0.228099D-03 -0.618328D-03 -0.193569D-03 11(1) 3(1) -0.120642D-03 0.250300D-03 0.255301D-03 11(1) 4(1) -0.455239D-04 0.128617D-04 -0.272232D-04 11(1) 5(1) 0.848596D-03 0.376797D-03 -0.503488D-03 11(1) 6(1) 0.793206D-03 -0.135115D-02 0.674859D-03 11(1) 7(1) 0.227753D-04 0.650375D-04 0.126376D-04 11(1) 8(1) 0.414650D-03 -0.684166D-04 -0.273842D-03 11(1) 9(1) 0.128832D-04 -0.510395D-04 0.138557D-05 11(1) 10(1) 0.987073D-03 -0.649042D-03 0.690900D-03 12(1) 1(1) 0.210448D-03 0.733265D-04 0.102417D-03 12(1) 2(1) -0.946591D-04 0.488603D-04 0.175643D-03 12(1) 3(1) 0.607893D-04 0.336204D-03 0.430732D-03 12(1) 4(1) 0.370416D-03 -0.230431D-03 0.270949D-03 12(1) 5(1) 0.384315D-03 -0.353510D-03 0.101525D-02 12(1) 6(1) -0.370233D-03 -0.471965D-03 0.256102D-03 12(1) 7(1) -0.847909D-03 -0.136562D-02 0.180686D-03 12(1) 8(1) 0.339922D-04 -0.973783D-04 -0.179009D-03 12(1) 9(1) -0.328533D-03 0.220738D-03 -0.326789D-03 12(1) 10(1) 0.869333D-04 -0.772357D-06 -0.162555D-03 12(1) 11(1) 0.841287D-04 0.613591D-03 -0.634237D-03 13(1) 1(1) -0.174046D-03 -0.102480D-03 -0.854578D-05 13(1) 2(1) -0.115634D-03 0.263582D-03 0.101095D-03 13(1) 3(1) 0.229838D-04 0.319096D-03 0.184831D-03 13(1) 4(1) -0.275335D-03 0.163444D-03 -0.218793D-03 13(1) 5(1) 0.406883D-03 -0.373403D-03 0.112076D-02 13(1) 6(1) -0.514884D-03 -0.551774D-03 0.171182D-03 13(1) 7(1) 0.712554D-03 0.129653D-02 -0.330399D-03 13(1) 8(1) 0.161657D-04 -0.267120D-04 -0.108922D-03 13(1) 9(1) 0.253596D-03 -0.200471D-03 0.295161D-03 13(1) 10(1) 0.138511D-03 0.479267D-03 -0.166119D-03 13(1) 11(1) 0.970578D-04 0.586364D-03 -0.720016D-03 13(1) 12(1) 0.312151D-03 0.336528D-03 0.276737D-03 14(1) 1(1) -0.404803D-03 0.278002D-03 -0.152061D-02 14(1) 2(1) -0.354019D-05 0.962185D-04 0.776833D-04 14(1) 3(1) 0.230248D-04 0.390017D-04 0.861594D-05 14(1) 4(1) 0.226926D-03 0.142809D-02 0.443763D-05 14(1) 5(1) 0.106040D-04 -0.124229D-03 0.899577D-05 14(1) 6(1) 0.112230D-03 0.719615D-04 -0.882502D-05 14(1) 7(1) -0.116784D-03 -0.219820D-03 -0.614097D-03 14(1) 8(1) 0.580853D-04 -0.980261D-05 0.233195D-04 14(1) 9(1) 0.856391D-03 0.129189D-02 0.191360D-03 14(1) 10(1) -0.123338D-03 0.375580D-04 -0.788439D-04 14(1) 11(1) -0.514038D-05 -0.339459D-04 -0.781205D-04 14(1) 12(1) 0.906469D-05 -0.196625D-03 0.717804D-04 14(1) 13(1) 0.314306D-04 0.221888D-03 -0.117883D-03 15(1) 1(1) -0.255122D-03 -0.195696D-03 -0.764037D-04 15(1) 2(1) 0.445546D-04 -0.219586D-03 0.365231D-03 15(1) 3(1) 0.171552D-03 -0.179745D-03 0.335280D-03 15(1) 4(1) -0.339246D-03 0.282597D-03 -0.215313D-03 15(1) 5(1) -0.260444D-03 0.133680D-02 -0.356212D-03 15(1) 6(1) -0.148679D-02 -0.569291D-03 0.110815D-03 15(1) 7(1) -0.794686D-04 -0.180857D-03 0.532652D-04 15(1) 8(1) -0.518480D-03 0.847415D-04 -0.141669D-04 15(1) 9(1) 0.300605D-03 0.153322D-04 0.286123D-03 15(1) 10(1) 0.589595D-03 0.417876D-03 0.489562D-03 15(1) 11(1) 0.318590D-03 -0.148422D-03 0.132577D-02 15(1) 12(1) -0.268244D-03 -0.489693D-04 0.219562D-03 15(1) 13(1) -0.430615D-03 -0.156915D-04 0.242457D-03 15(1) 14(1) 0.112849D-01 -0.902732D-02 0.318159D-02 16(1) 1(1) -0.105548D-02 -0.960408D-03 0.281930D-03 16(1) 2(1) -0.483280D-04 0.157355D-03 -0.295335D-04 16(1) 3(1) -0.386021D-04 0.599261D-04 -0.130629D-03 16(1) 4(1) -0.160349D-02 0.440723D-03 -0.961383D-03 16(1) 5(1) 0.937936D-04 -0.309600D-03 0.115121D-03 16(1) 6(1) 0.329320D-03 0.820918D-04 -0.529896D-04 16(1) 7(1) -0.664985D-05 -0.523940D-03 0.410651D-03 16(1) 8(1) 0.149742D-03 -0.503110D-04 0.168643D-04 16(1) 9(1) 0.921746D-03 -0.486806D-03 0.122350D-02 16(1) 10(1) -0.766084D-04 -0.542577D-04 -0.100420D-03 16(1) 11(1) -0.240861D-04 0.149352D-04 -0.276724D-03 16(1) 12(1) 0.325955D-03 0.136073D-04 -0.605991D-04 16(1) 13(1) -0.124460D-03 0.411053D-04 -0.862103D-04 16(1) 14(1) -0.609848D-02 0.678095D-02 -0.456247D-02 16(1) 15(1) 0.449890D-02 -0.740854D-02 0.116281D-01 17(1) 1(1) 0.300634D-04 0.306468D-04 -0.327486D-04 17(1) 2(1) 0.699387D-04 -0.137821D-03 -0.176614D-03 17(1) 3(1) -0.106114D-03 0.234345D-03 0.102136D-03 17(1) 4(1) 0.637457D-04 -0.127383D-04 0.281918D-04 17(1) 5(1) 0.129345D-02 0.284154D-03 -0.110244D-03 17(1) 6(1) 0.683473D-03 -0.157936D-02 0.200958D-04 17(1) 7(1) -0.447508D-04 -0.660284D-04 -0.639205D-04 17(1) 8(1) 0.597012D-03 -0.329479D-03 -0.386532D-03 17(1) 9(1) -0.463987D-04 0.488114D-05 -0.399139D-04 17(1) 10(1) 0.952122D-03 0.408249D-03 0.558432D-03 17(1) 11(1) 0.178509D-02 -0.344047D-04 0.352037D-03 17(1) 12(1) 0.231662D-03 0.783039D-03 -0.123946D-02 17(1) 13(1) 0.378845D-03 0.100089D-02 -0.134276D-02 17(1) 14(1) -0.128153D-01 -0.370546D-02 0.302643D-01 17(1) 15(1) -0.914225D-02 -0.940851D-02 -0.691030D-02 17(1) 16(1) -0.623200D-02 -0.753427D-02 0.873210D-02 18(1) 1(1) -0.420145D-04 0.369310D-04 0.588323D-04 18(1) 2(1) 0.464146D-04 0.495904D-04 -0.804162D-03 18(1) 3(1) 0.218806D-03 -0.237212D-03 0.108546D-02 18(1) 4(1) -0.175963D-03 -0.595367D-04 0.275452D-04 18(1) 5(1) -0.419535D-04 -0.760178D-04 0.843650D-04 18(1) 6(1) -0.590121D-04 0.252022D-03 0.166965D-03 18(1) 7(1) -0.642990D-03 -0.136529D-02 0.155774D-03 18(1) 8(1) 0.541709D-03 -0.881720D-03 0.684380D-04 18(1) 9(1) -0.166015D-03 0.169703D-03 0.239903D-04 18(1) 10(1) -0.665519D-04 0.435816D-03 -0.990915D-06 18(1) 11(1) -0.808530D-06 -0.105042D-03 0.244593D-05 18(1) 12(1) -0.223328D-03 -0.388832D-04 -0.106063D-02 18(1) 13(1) 0.196851D-03 0.436729D-04 0.482200D-03 18(1) 14(1) -0.171987D-03 -0.269747D-03 0.268324D-03 18(1) 15(1) 0.584243D-04 0.214363D-02 0.149946D-02 18(1) 16(1) -0.394600D-03 0.142497D-04 0.973517D-03 18(1) 17(1) 0.435156D-03 -0.129697D-03 0.310942D-03 19(1) 1(1) -0.154013D-04 0.451103D-04 -0.187915D-04 19(1) 2(1) -0.406561D-04 0.129755D-03 -0.784969D-03 19(1) 3(1) -0.373764D-03 0.258909D-03 -0.137720D-02 19(1) 4(1) -0.716443D-04 -0.774991D-04 0.692079D-04 19(1) 5(1) -0.982044D-04 0.281648D-03 -0.638089D-03 19(1) 6(1) -0.326703D-03 -0.255155D-03 -0.600817D-04 19(1) 7(1) -0.372319D-03 -0.851219D-03 0.592278D-04 19(1) 8(1) -0.860903D-03 0.132508D-02 -0.164275D-04 19(1) 9(1) -0.133966D-03 0.285012D-04 -0.625915D-05 19(1) 10(1) 0.111482D-03 0.567652D-03 0.161601D-03 19(1) 11(1) 0.160600D-03 -0.544189D-03 0.792517D-03 19(1) 12(1) -0.263825D-03 -0.195790D-03 -0.971498D-04 19(1) 13(1) 0.103804D-03 -0.994103D-04 0.785675D-03 19(1) 14(1) 0.284110D-03 0.819841D-04 0.342878D-03 19(1) 15(1) -0.410547D-02 -0.188604D-02 -0.494075D-03 19(1) 16(1) 0.559414D-03 0.752230D-03 0.730414D-03 19(1) 17(1) 0.278942D-03 0.743847D-03 -0.257327D-02 19(1) 18(1) 0.254570D-03 -0.402907D-02 0.168405D-02 20(1) 1(1) -0.467133D-04 0.191906D-04 0.984835D-05 20(1) 2(1) -0.792038D-05 -0.278596D-03 0.153042D-02 20(1) 3(1) -0.112439D-03 0.312127D-04 -0.525385D-03 20(1) 4(1) -0.664414D-04 0.747149D-04 0.991606D-05 20(1) 5(1) 0.133256D-03 -0.162024D-03 0.329589D-03 20(1) 6(1) 0.173222D-03 -0.131421D-03 -0.206309D-03 20(1) 7(1) -0.491044D-03 -0.952790D-03 0.970487D-04 20(1) 8(1) 0.348437D-04 0.115210D-03 0.927448D-04 20(1) 9(1) -0.146077D-04 0.265187D-03 0.472549D-05 20(1) 10(1) -0.912148D-04 -0.129524D-02 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0.240418D-04 -0.958066D-03 55(1) 27(1) -0.210180D-03 0.452342D-03 -0.195212D-03 55(1) 28(1) 0.256233D-03 0.173734D-03 -0.134417D-03 55(1) 29(1) -0.556971D-03 -0.241690D-03 0.134744D-03 55(1) 30(1) 0.167550D-03 -0.808935D-04 -0.671406D-03 55(1) 31(1) -0.168424D-03 -0.268164D-03 -0.640943D-03 55(1) 32(1) 0.150802D-03 -0.284519D-03 -0.490300D-03 55(1) 33(1) -0.124884D-03 -0.206908D-03 -0.153857D-03 55(1) 34(1) 0.161544D-02 -0.806782D-03 -0.221866D-03 55(1) 35(1) 0.192066D-02 -0.823041D-03 0.142427D-03 55(1) 36(1) 0.156471D-02 0.850964D-03 -0.832210D-03 55(1) 37(1) 0.388430D-03 -0.155307D-03 -0.282550D-03 55(1) 38(1) -0.114319D-03 0.950445D-05 -0.566991D-03 55(1) 39(1) -0.127996D-02 -0.471142D-03 -0.964609D-03 55(1) 40(1) 0.773727D-04 0.127140D-03 -0.276229D-03 55(1) 41(1) 0.116088D-02 0.504421D-03 -0.557218D-03 55(1) 42(1) 0.577115D-03 0.478187D-02 -0.700046D-02 55(1) 43(1) 0.245006D-02 0.139730D-02 -0.990658D-04 55(1) 44(1) -0.214875D-02 0.161562D-02 -0.146795D-02 55(1) 45(1) -0.302357D-02 -0.381159D-02 -0.276669D-02 55(1) 46(1) -0.230288D-02 -0.484451D-02 -0.122912D-01 55(1) 47(1) 0.734390D-03 -0.672509D-03 0.427272D-04 55(1) 48(1) -0.140213D-02 -0.278109D-03 -0.128296D-02 55(1) 49(1) -0.728989D-03 0.374452D-03 -0.705301D-03 55(1) 50(1) -0.139093D-02 -0.184895D-03 -0.357708D-03 55(1) 51(1) -0.750231D-05 0.252238D-04 -0.112551D-03 55(1) 52(1) 0.767965D-03 -0.983454D-04 0.466063D-03 55(1) 53(1) 0.228128D-03 0.191340D-03 0.105732D-05 55(1) 54(1) -0.904019D-03 0.563444D-03 -0.276967D-03 56(1) 1(1) 0.196151D-03 0.831695D-03 0.136704D-02 56(1) 2(1) -0.717191D-03 0.462373D-03 -0.517885D-04 56(1) 3(1) -0.365523D-03 -0.844199D-03 -0.982571D-04 56(1) 4(1) 0.108572D-02 0.828180D-03 -0.135041D-02 56(1) 5(1) 0.544246D-03 0.111915D-03 -0.235744D-03 56(1) 6(1) -0.284462D-03 0.796607D-03 -0.110449D-02 56(1) 7(1) 0.133695D-03 0.198108D-03 -0.119071D-02 56(1) 8(1) 0.449295D-04 -0.370301D-04 -0.353000D-03 56(1) 9(1) 0.109210D-02 0.233568D-02 -0.102752D-02 56(1) 10(1) -0.419665D-03 0.527374D-03 -0.490240D-03 56(1) 11(1) -0.121453D-02 -0.481303D-03 0.715514D-03 56(1) 12(1) -0.111482D-01 0.560105D-02 -0.292870D-01 56(1) 13(1) -0.276722D-02 -0.852998D-03 -0.420756D-02 56(1) 14(1) -0.310803D-03 -0.153627D-03 0.160850D-02 56(1) 15(1) -0.672766D-04 -0.283419D-03 0.680328D-05 56(1) 16(1) -0.801183D-03 -0.915725D-03 0.804126D-04 56(1) 17(1) 0.317376D-03 -0.379103D-04 -0.131921D-04 56(1) 18(1) -0.378150D-04 -0.817759D-03 0.104618D-03 56(1) 19(1) -0.275639D-03 0.158360D-03 -0.792469D-03 56(1) 20(1) -0.259970D-04 -0.409487D-03 0.371619D-03 56(1) 21(1) -0.107686D-02 -0.260862D-02 0.841390D-04 56(1) 22(1) -0.162998D-04 0.311360D-03 0.942282D-04 56(1) 23(1) 0.219533D-03 -0.799502D-04 0.521524D-04 56(1) 24(1) 0.497748D-04 0.167383D-03 0.172379D-04 56(1) 25(1) -0.146763D-04 0.189699D-03 -0.132406D-03 56(1) 26(1) -0.205277D-03 0.216317D-03 -0.311531D-03 56(1) 27(1) 0.288597D-03 0.552718D-04 -0.342686D-03 56(1) 28(1) 0.212943D-03 0.104697D-02 0.565886D-03 56(1) 29(1) 0.118940D-02 0.878315D-04 -0.217290D-03 56(1) 30(1) 0.399876D-03 -0.316162D-02 -0.486861D-02 56(1) 31(1) -0.148834D-02 -0.854531D-04 -0.139930D-03 56(1) 32(1) 0.987123D-02 0.213645D-02 -0.193342D-04 56(1) 33(1) -0.376910D-04 0.686248D-05 -0.485029D-03 56(1) 34(1) 0.234467D-02 -0.348258D-03 0.949919D-03 56(1) 35(1) 0.208315D-03 0.164376D-03 -0.846818D-03 56(1) 36(1) -0.176982D-02 -0.675227D-03 0.235730D-03 56(1) 37(1) -0.139018D-03 0.229367D-04 0.899971D-03 56(1) 38(1) -0.273489D-03 0.294457D-02 0.978915D-03 56(1) 39(1) 0.511087D-03 -0.163176D-03 -0.139701D-03 56(1) 40(1) -0.424493D-03 0.477341D-03 -0.140753D-03 56(1) 41(1) -0.455127D-02 -0.206421D-02 0.233045D-02 56(1) 42(1) -0.142757D-01 -0.149889D-01 0.163263D-02 56(1) 43(1) -0.932909D-02 -0.152809D-01 0.257309D-03 56(1) 44(1) -0.199524D-01 -0.160248D-01 -0.264337D-02 56(1) 45(1) 0.305206D-02 0.115591D-02 0.228627D-02 56(1) 46(1) -0.453095D-04 0.186441D-02 0.190394D-02 56(1) 47(1) 0.960167D-03 0.121481D-02 0.827287D-03 56(1) 48(1) 0.867518D-03 -0.116419D-03 0.182809D-02 56(1) 49(1) 0.428470D-03 0.786292D-03 0.820845D-03 56(1) 50(1) 0.272678D-03 0.237346D-02 0.270590D-02 56(1) 51(1) -0.501499D-03 0.873205D-03 0.119971D-02 56(1) 52(1) -0.273217D-02 0.170106D-02 -0.123102D-02 56(1) 53(1) -0.400933D-03 -0.606140D-04 -0.298793D-03 56(1) 54(1) 0.238479D-03 -0.507834D-03 0.718425D-03 56(1) 55(1) -0.161413D-03 -0.104115D-02 0.486534D-03 57(1) 1(1) -0.671910D-03 0.925971D-03 0.710958D-03 57(1) 2(1) 0.738820D-03 -0.427282D-03 -0.216119D-03 57(1) 3(1) 0.472969D-03 0.732397D-03 0.377533D-05 57(1) 4(1) 0.479766D-03 0.153797D-03 -0.517248D-03 57(1) 5(1) -0.104408D-02 -0.215421D-03 0.348506D-03 57(1) 6(1) 0.429709D-03 -0.122499D-02 0.113735D-02 57(1) 7(1) 0.860923D-03 0.901967D-03 -0.987748D-03 57(1) 8(1) -0.312973D-02 0.125182D-02 -0.896999D-02 57(1) 9(1) 0.408198D-03 -0.156099D-03 0.221597D-03 57(1) 10(1) 0.966731D-03 0.568561D-03 -0.115634D-02 57(1) 11(1) 0.709013D-03 0.128137D-03 0.113090D-03 57(1) 12(1) -0.429130D-04 0.393688D-02 -0.341336D-03 57(1) 13(1) -0.550822D-03 0.293964D-02 0.229163D-05 57(1) 14(1) -0.361400D-03 0.143630D-03 0.865632D-03 57(1) 15(1) -0.122197D-03 -0.140300D-03 0.205258D-03 57(1) 16(1) -0.110748D-03 -0.536985D-03 -0.163289D-03 57(1) 17(1) -0.342268D-03 0.190427D-04 -0.501857D-04 57(1) 18(1) -0.165968D-03 0.389478D-05 -0.644797D-04 57(1) 19(1) 0.226453D-03 -0.293701D-03 0.228324D-03 57(1) 20(1) -0.220947D-03 -0.204995D-02 0.477869D-03 57(1) 21(1) -0.105702D-03 -0.134469D-02 0.430608D-03 57(1) 22(1) -0.177582D-03 0.594943D-04 -0.267609D-03 57(1) 23(1) -0.406722D-03 -0.821171D-04 -0.115834D-03 57(1) 24(1) 0.318191D-03 0.737867D-04 0.630963D-04 57(1) 25(1) 0.208872D-03 -0.642624D-03 0.934677D-04 57(1) 26(1) -0.120773D-03 -0.504188D-03 0.356574D-03 57(1) 27(1) 0.564476D-03 -0.288564D-03 -0.116285D-03 57(1) 28(1) 0.656489D-03 0.214449D-03 0.270093D-03 57(1) 29(1) -0.675082D-03 0.494310D-03 0.118918D-03 57(1) 30(1) 0.561944D-03 -0.892308D-03 0.924510D-03 57(1) 31(1) 0.954531D-03 -0.350123D-03 0.604010D-03 57(1) 32(1) -0.521512D-03 -0.309426D-03 -0.499702D-04 57(1) 33(1) 0.184023D-03 -0.650289D-03 0.653151D-03 57(1) 34(1) 0.686845D-03 0.175544D-03 0.855746D-03 57(1) 35(1) -0.153688D-01 0.748057D-02 0.198732D-03 57(1) 36(1) -0.907602D-03 0.275086D-03 0.353601D-04 57(1) 37(1) -0.262393D-03 0.123077D-03 -0.998607D-03 57(1) 38(1) -0.187415D-03 0.484686D-03 0.780808D-03 57(1) 39(1) 0.208056D-04 -0.724881D-03 0.734898D-04 57(1) 40(1) 0.129804D-02 0.123869D-03 0.968681D-04 57(1) 41(1) 0.231095D-02 0.119319D-03 0.236673D-02 57(1) 42(1) -0.756347D-02 -0.541092D-02 -0.204021D-02 57(1) 43(1) -0.314619D-03 -0.833257D-03 -0.560078D-03 57(1) 44(1) 0.674932D-02 0.633019D-03 0.867425D-03 57(1) 45(1) -0.127917D-01 0.175332D-01 0.156452D-01 57(1) 46(1) 0.105351D-03 0.436236D-02 0.465147D-02 57(1) 47(1) 0.570716D-03 -0.423009D-03 -0.317699D-04 57(1) 48(1) 0.836524D-03 -0.165236D-02 -0.119801D-01 57(1) 49(1) -0.102863D-02 0.114528D-02 0.123951D-02 57(1) 50(1) 0.321899D-03 -0.444425D-02 -0.407760D-02 57(1) 51(1) 0.337891D-03 0.200996D-03 -0.324757D-03 57(1) 52(1) 0.268585D-02 -0.482752D-03 0.148156D-02 57(1) 53(1) 0.221879D-03 -0.496852D-03 0.306790D-03 57(1) 54(1) 0.507604D-03 -0.396940D-03 -0.104570D-03 57(1) 55(1) 0.258729D-03 -0.591802D-03 0.148486D-03 57(1) 56(1) 0.283848D-03 0.341237D-03 0.351242D-03 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 3088.695 2965.946 28.37599481 34.19700239 2(1) 3084.943 2951.293 19.08895362 42.24694539 3(1) 3081.824 2958.259 18.46238547 19.96393238 4(1) 3075.725 2943.422 32.53452664 35.68014494 5(1) 3058.135 2912.935 48.49530764 44.97629515 6(1) 3053.247 2923.311 47.54820685 53.66633399 7(1) 3038.875 2894.224 7.43181622 3.63351270 8(1) 3028.098 2902.231 13.99185520 14.58334020 9(1) 3022.532 2868.522 40.03907148 31.95769908 10(1) 3018.375 2894.567 24.09509650 30.03854025 11(1) 3013.767 2827.613 22.46742790 32.56183459 12(1) 3006.717 2869.910 30.65030553 9.29852714 13(1) 3005.990 2863.862 6.22967892 6.87475332 14(1) 1509.169 1467.116 5.90142096 4.96890850 15(1) 1505.530 1476.479 1.90326971 0.88943917 16(1) 1504.347 1455.531 5.30145542 0.64885148 17(1) 1497.030 1458.230 5.21092646 4.51934008 18(1) 1455.254 1424.653 9.46230145 4.22807821 19(1) 1452.848 1417.812 3.57078656 2.96283725 20(1) 1449.783 1415.824 8.30369700 2.67336950 21(1) 1417.423 1386.143 1.16569230 1.33428819 22(1) 1350.921 1317.927 1.05902640 0.98128385 23(1) 1345.156 1315.165 1.59724119 1.47439079 24(1) 1287.597 1257.218 0.87813818 0.31379303 25(1) 1283.806 1254.236 7.79226868 2.17221080 26(1) 1276.179 1244.356 4.75105998 4.08652560 27(1) 1265.030 1233.965 1.44418613 1.34909362 28(1) 1225.477 1198.049 0.38462005 0.22522020 29(1) 1182.635 1154.133 3.58606551 2.78315958 30(1) 1104.705 1083.396 47.77944810 17.83110997 31(1) 1053.733 1036.691 11.70816218 9.62194395 32(1) 1026.470 1003.360 34.45675040 21.40141773 33(1) 1023.139 996.200 4.95294195 10.63246208 34(1) 980.958 966.259 6.20574518 4.71135523 35(1) 973.567 950.830 3.29139387 0.85851969 36(1) 953.984 936.267 1.15639515 0.85578448 37(1) 930.953 916.384 1.18875792 0.84946296 38(1) 864.051 846.843 19.18474090 26.67720362 39(1) 850.825 833.130 14.33275704 26.20361646 40(1) 846.604 831.203 95.22529930 59.66818385 41(1) 785.667 773.253 85.39575822 66.67330343 42(1) 719.442 706.731 10.21359538 17.97408249 43(1) 713.478 703.652 30.98492884 20.38168468 44(1) 701.889 689.368 63.24004075 17.09777629 45(1) 653.988 644.579 9.42368290 8.70004648 46(1) 591.306 583.034 3.60827917 2.22314205 47(1) 495.272 492.135 2.14148887 1.32519094 48(1) 442.543 437.524 19.72011745 19.16103509 49(1) 316.392 312.814 7.03893752 6.80796541 50(1) 276.738 267.943 2.58460765 1.38789976 51(1) 257.146 285.316 0.40086282 5.02648116 52(1) 254.803 249.596 5.18502759 3.62928517 53(1) 205.160 206.451 3.16382868 2.75534417 54(1) 168.843 155.003 1.49093182 1.10885778 55(1) 115.534 114.326 0.39735756 0.18124409 56(1) 74.998 67.736 0.69501685 0.14511366 57(1) 54.476 46.072 0.06358369 0.15214076 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 6177.390 5853.554 0.26254095 2(2) 6169.886 5802.911 0.47537270 3(2) 6163.647 5807.544 0.43873196 4(2) 6151.451 5810.185 0.51108687 5(2) 6116.269 5843.662 0.01296541 6(2) 6106.494 5785.971 0.46937636 7(2) 6077.750 5668.548 0.31877513 8(2) 6056.196 5738.018 0.41715491 9(2) 6045.063 5729.338 0.00808003 10(2) 6036.749 5746.148 0.15587925 11(2) 6027.535 5700.697 0.50033498 12(2) 6013.434 5767.499 0.05280154 13(2) 6011.981 5758.757 0.07477313 14(2) 3018.337 2950.573 5.59693825 15(2) 3011.060 2940.905 4.40725581 16(2) 3008.695 2936.006 6.91570709 17(2) 2994.061 2921.059 18.12629445 18(2) 2910.508 2841.755 0.17340005 19(2) 2905.697 2828.134 1.42326769 20(2) 2899.566 2818.673 0.63990855 21(2) 2834.845 2743.750 2.02802118 22(2) 2701.842 2615.904 0.25099661 23(2) 2690.312 2629.125 0.10840395 24(2) 2575.194 2511.125 0.01094498 25(2) 2567.611 2504.335 0.03174702 26(2) 2552.359 2479.874 0.00302941 27(2) 2530.060 2461.875 0.03874571 28(2) 2450.953 2393.828 0.05570381 29(2) 2365.270 2304.155 0.00868044 30(2) 2209.411 2164.446 0.06351819 31(2) 2107.467 2072.863 0.03871985 32(2) 2052.939 1995.229 0.01044469 33(2) 2046.279 1987.958 0.00268267 34(2) 1961.917 1932.813 0.06495780 35(2) 1947.135 1914.396 0.06180642 36(2) 1907.969 1872.316 0.00003828 37(2) 1861.907 1832.955 0.00948092 38(2) 1728.102 1692.098 0.03769586 39(2) 1701.650 1664.210 0.00935070 40(2) 1693.207 1660.692 0.08715104 41(2) 1571.334 1544.323 0.17234731 42(2) 1438.884 1408.564 0.83855659 43(2) 1426.955 1404.074 0.40837451 44(2) 1403.777 1383.343 0.14381323 45(2) 1307.976 1288.179 0.26669431 46(2) 1182.613 1164.804 0.15611195 47(2) 990.543 984.678 0.05633472 48(2) 885.087 874.629 0.20066366 49(2) 632.784 625.068 0.10319406 50(2) 553.476 537.742 0.00683780 51(2) 514.292 499.780 0.07341181 52(2) 509.605 500.081 0.00214499 53(2) 410.319 409.245 0.01060551 54(2) 337.687 347.030 0.00739644 55(2) 231.068 231.386 0.00981054 56(2) 149.996 150.973 0.00170678 57(2) 108.952 99.375 0.00164042 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6173.638 5901.298 0.00085257 3(1) 1(1) 6170.519 5897.379 0.00198720 3(1) 2(1) 6166.766 5887.301 0.02911907 4(1) 1(1) 6164.420 5868.117 0.23925640 4(1) 2(1) 6160.668 5887.853 0.00115345 4(1) 3(1) 6157.549 5883.479 0.00355268 5(1) 1(1) 6146.830 5875.621 0.00031934 5(1) 2(1) 6143.077 5861.689 0.03213512 5(1) 3(1) 6139.958 5853.582 0.06022562 5(1) 4(1) 6133.860 5861.789 0.00040984 6(1) 1(1) 6141.942 5879.218 0.00018504 6(1) 2(1) 6138.190 5869.764 0.00478207 6(1) 3(1) 6135.070 5862.174 0.00923291 6(1) 4(1) 6128.972 5865.396 0.00009961 6(1) 5(1) 6111.381 5776.780 0.29521504 7(1) 1(1) 6127.570 5840.890 0.09087603 7(1) 2(1) 6123.818 5845.458 0.00008224 7(1) 3(1) 6120.699 5841.275 0.00033070 7(1) 4(1) 6114.601 5832.082 0.05604567 7(1) 5(1) 6097.010 5819.094 0.00171972 7(1) 6(1) 6092.122 5822.663 0.00175711 8(1) 1(1) 6116.793 5860.905 0.00000170 8(1) 2(1) 6113.041 5853.009 0.00068928 8(1) 3(1) 6109.921 5789.408 0.23071640 8(1) 4(1) 6103.823 5846.993 0.00030300 8(1) 5(1) 6086.232 5818.894 0.09004175 8(1) 6(1) 6081.345 5817.583 0.08667264 8(1) 7(1) 6066.973 5804.444 0.00036280 9(1) 1(1) 6111.227 5781.545 0.03795101 9(1) 2(1) 6107.474 5829.990 0.00171080 9(1) 3(1) 6104.355 5825.657 0.00071944 9(1) 4(1) 6098.257 5739.775 0.17766519 9(1) 5(1) 6080.666 5803.825 0.00151421 9(1) 6(1) 6075.778 5807.407 0.00071028 9(1) 7(1) 6061.407 5776.312 0.03542906 9(1) 8(1) 6050.629 5789.064 0.00111263 10(1) 1(1) 6107.070 5849.948 0.00018592 10(1) 2(1) 6103.317 5808.823 0.13879802 10(1) 3(1) 6100.198 5838.053 0.00673512 10(1) 4(1) 6094.100 5836.159 0.00115470 10(1) 5(1) 6076.509 5800.731 0.15060460 10(1) 6(1) 6071.621 5801.094 0.10212934 10(1) 7(1) 6057.250 5792.790 0.01152839 10(1) 8(1) 6046.472 5801.504 0.00352531 10(1) 9(1) 6040.906 5778.127 0.00015070 11(1) 1(1) 6102.462 5839.254 0.00010471 11(1) 2(1) 6098.710 5825.736 0.04451349 11(1) 3(1) 6095.591 5826.667 0.01343495 11(1) 4(1) 6089.493 5825.416 0.00028103 11(1) 5(1) 6071.902 5762.741 0.10410965 11(1) 6(1) 6067.014 5780.496 0.27242473 11(1) 7(1) 6052.642 5782.481 0.00045962 11(1) 8(1) 6041.865 5788.907 0.02358701 11(1) 9(1) 6036.299 5767.443 0.00025899 11(1) 10(1) 6032.142 5740.354 0.17410557 12(1) 1(1) 6095.412 5833.683 0.00568286 12(1) 2(1) 6091.660 5829.282 0.00398349 12(1) 3(1) 6088.540 5823.191 0.02850340 12(1) 4(1) 6082.442 5821.502 0.02486194 12(1) 5(1) 6064.851 5787.296 0.12215388 12(1) 6(1) 6059.964 5801.973 0.03997079 12(1) 7(1) 6045.592 5721.433 0.24242941 12(1) 8(1) 6034.815 5786.901 0.00399990 12(1) 9(1) 6029.248 5764.614 0.02459383 12(1) 10(1) 6025.091 5776.680 0.00317897 12(1) 11(1) 6020.484 5749.273 0.07316404 13(1) 1(1) 6094.685 5832.338 0.00385989 13(1) 2(1) 6090.933 5827.032 0.00878212 13(1) 3(1) 6087.814 5820.984 0.01286849 13(1) 4(1) 6081.716 5820.202 0.01417508 13(1) 5(1) 6064.125 5781.880 0.14616776 13(1) 6(1) 6059.237 5799.383 0.05624270 13(1) 7(1) 6044.866 5731.674 0.21328784 13(1) 8(1) 6034.088 5784.407 0.00120265 13(1) 9(1) 6028.522 5762.934 0.01788300 13(1) 10(1) 6024.365 5772.055 0.02584326 13(1) 11(1) 6019.758 5741.429 0.08104526 13(1) 12(1) 6012.707 5698.610 0.02651064 14(1) 1(1) 4597.864 4416.488 0.18262336 14(1) 2(1) 4594.111 4415.953 0.00109451 14(1) 3(1) 4590.992 4411.516 0.00015185 14(1) 4(1) 4584.894 4399.943 0.14898726 14(1) 5(1) 4567.303 4389.523 0.00111078 14(1) 6(1) 4562.415 4393.158 0.00127004 14(1) 7(1) 4548.044 4368.273 0.03106029 14(1) 8(1) 4537.266 4374.915 0.00028437 14(1) 9(1) 4531.700 4334.777 0.17121361 14(1) 10(1) 4527.543 4364.442 0.00161424 14(1) 11(1) 4522.936 4354.383 0.00051346 14(1) 12(1) 4515.885 4350.697 0.00309273 14(1) 13(1) 4515.159 4348.412 0.00451515 15(1) 1(1) 4594.225 4422.300 0.00782196 15(1) 2(1) 4590.473 4414.950 0.01312644 15(1) 3(1) 4587.354 4410.310 0.01243803 15(1) 4(1) 4581.255 4408.757 0.01722843 15(1) 5(1) 4563.665 4381.410 0.14061083 15(1) 6(1) 4558.777 4392.301 0.18116015 15(1) 7(1) 4544.405 4366.276 0.00295995 15(1) 8(1) 4533.628 4375.755 0.01957217 15(1) 9(1) 4528.062 4351.666 0.01215381 15(1) 10(1) 4523.905 4361.562 0.05381516 15(1) 11(1) 4519.297 4341.677 0.13226555 15(1) 12(1) 4512.247 4345.650 0.00862504 15(1) 13(1) 4511.520 4342.446 0.01719102 15(1) 14(1) 3014.699 2935.407 10.40878383 16(1) 1(1) 4593.042 4408.869 0.15107049 16(1) 2(1) 4589.290 4409.907 0.00199735 16(1) 3(1) 4586.171 4405.432 0.00157989 16(1) 4(1) 4580.073 4396.393 0.26268765 16(1) 5(1) 4562.482 4383.213 0.00836897 16(1) 6(1) 4557.594 4387.098 0.00838322 16(1) 7(1) 4543.223 4359.686 0.03128989 16(1) 8(1) 4532.445 4368.935 0.00178563 16(1) 9(1) 4526.879 4328.066 0.18107890 16(1) 10(1) 4522.722 4359.048 0.00133396 16(1) 11(1) 4518.115 4348.317 0.00544884 16(1) 12(1) 4511.064 4343.616 0.00774481 16(1) 13(1) 4510.338 4344.194 0.00173148 16(1) 14(1) 3013.516 2922.899 4.92218293 16(1) 15(1) 3009.877 2927.226 9.97083534 17(1) 1(1) 4585.725 4413.124 0.00020836 17(1) 2(1) 4581.973 4405.554 0.00392951 17(1) 3(1) 4578.854 4400.893 0.00545986 17(1) 4(1) 4572.756 4399.280 0.00035768 17(1) 5(1) 4555.165 4371.497 0.12501342 17(1) 6(1) 4550.277 4379.614 0.21007101 17(1) 7(1) 4535.905 4356.595 0.00073713 17(1) 8(1) 4525.128 4365.254 0.04343187 17(1) 9(1) 4519.562 4341.389 0.00026503 17(1) 10(1) 4515.405 4354.112 0.09766122 17(1) 11(1) 4510.798 4333.845 0.23242015 17(1) 12(1) 4503.747 4335.672 0.15468407 17(1) 13(1) 4503.021 4332.091 0.20683777 17(1) 14(1) 3006.199 2925.005 51.81528286 17(1) 15(1) 3002.560 2980.310 10.61086784 17(1) 16(1) 3001.378 2917.991 8.12076366 18(1) 1(1) 4543.949 4376.324 0.00046706 18(1) 2(1) 4540.197 4367.155 0.04606064 18(1) 3(1) 4537.078 4359.591 0.09053556 18(1) 4(1) 4530.980 4362.911 0.00249168 18(1) 5(1) 4513.389 4343.201 0.00103084 18(1) 6(1) 4508.501 4346.833 0.00667852 18(1) 7(1) 4494.129 4311.382 0.16070330 18(1) 8(1) 4483.352 4329.735 0.07541426 18(1) 9(1) 4477.786 4305.067 0.00396937 18(1) 10(1) 4473.629 4318.298 0.01359221 18(1) 11(1) 4469.021 4306.931 0.00077004 18(1) 12(1) 4461.971 4307.531 0.08205598 18(1) 13(1) 4461.245 4305.042 0.01904471 18(1) 14(1) 2964.423 2890.608 0.00816103 18(1) 15(1) 2960.784 2889.446 0.32038319 18(1) 16(1) 2959.602 2884.554 0.05155445 18(1) 17(1) 2952.285 2880.652 0.01412862 19(1) 1(1) 4541.543 4374.749 0.00018599 19(1) 2(1) 4537.791 4365.317 0.04486604 19(1) 3(1) 4534.672 4352.612 0.14826169 19(1) 4(1) 4528.574 4361.039 0.00112494 19(1) 5(1) 4510.983 4340.711 0.03487475 19(1) 6(1) 4506.095 4344.492 0.01234373 19(1) 7(1) 4491.723 4315.088 0.06056434 19(1) 8(1) 4480.946 4328.246 0.17503730 19(1) 9(1) 4475.380 4303.131 0.00130997 19(1) 10(1) 4471.223 4316.223 0.02521703 19(1) 11(1) 4466.616 4304.906 0.06622961 19(1) 12(1) 4459.565 4303.603 0.00818024 19(1) 13(1) 4458.839 4301.452 0.04443797 19(1) 14(1) 2962.017 2888.817 0.00959049 19(1) 15(1) 2958.378 2886.042 0.96540305 19(1) 16(1) 2957.196 2882.703 0.06593004 19(1) 17(1) 2949.879 2877.716 0.33799609 19(1) 18(1) 2908.102 2828.995 0.87659921 20(1) 1(1) 4538.478 4370.036 0.00018735 20(1) 2(1) 4534.726 4352.487 0.17056228 20(1) 3(1) 4531.607 4358.293 0.02044280 20(1) 4(1) 4525.509 4356.497 0.00071221 20(1) 5(1) 4507.918 4336.587 0.01071929 20(1) 6(1) 4503.030 4340.209 0.00631453 20(1) 7(1) 4488.658 4308.840 0.08082717 20(1) 8(1) 4477.881 4322.089 0.00161606 20(1) 9(1) 4472.315 4298.675 0.00491188 20(1) 10(1) 4468.158 4312.635 0.11976203 20(1) 11(1) 4463.550 4299.923 0.05944996 20(1) 12(1) 4456.500 4299.760 0.01778292 20(1) 13(1) 4455.774 4297.466 0.03594500 20(1) 14(1) 2958.952 2884.170 0.01245324 20(1) 15(1) 2955.313 2882.442 0.44240221 20(1) 16(1) 2954.131 2878.176 0.11848928 20(1) 17(1) 2946.814 2873.868 0.12056879 20(1) 18(1) 2905.037 2826.846 1.26834515 20(1) 19(1) 2902.632 2829.521 1.07832323 21(1) 1(1) 4506.118 4334.933 0.28081321 21(1) 2(1) 4502.365 4333.496 0.00105631 21(1) 3(1) 4499.246 4329.021 0.00105595 21(1) 4(1) 4493.148 4321.736 0.31071540 21(1) 5(1) 4475.557 4307.095 0.00024779 21(1) 6(1) 4470.669 4310.670 0.00037873 21(1) 7(1) 4456.298 4284.106 0.14837011 21(1) 8(1) 4445.521 4292.372 0.00099215 21(1) 9(1) 4439.954 4249.127 0.37971248 21(1) 10(1) 4435.797 4281.530 0.00326577 21(1) 11(1) 4431.190 4270.729 0.00079395 21(1) 12(1) 4424.139 4268.480 0.04730674 21(1) 13(1) 4423.413 4266.611 0.03603295 21(1) 14(1) 2926.591 2850.367 0.54443190 21(1) 15(1) 2922.953 2854.004 0.02956075 21(1) 16(1) 2921.770 2843.916 0.57429611 21(1) 17(1) 2914.453 2844.570 0.00052844 21(1) 18(1) 2872.677 2808.140 0.02808326 21(1) 19(1) 2870.271 2806.355 0.00741301 21(1) 20(1) 2867.206 2801.566 0.01453014 22(1) 1(1) 4439.616 4272.619 0.00011930 22(1) 2(1) 4435.864 4264.325 0.00560140 22(1) 3(1) 4432.745 4259.845 0.00653713 22(1) 4(1) 4426.647 4258.777 0.00016860 22(1) 5(1) 4409.056 4237.703 0.02381604 22(1) 6(1) 4404.168 4242.966 0.00184092 22(1) 7(1) 4389.796 4216.119 0.00066921 22(1) 8(1) 4379.019 4224.050 0.01045835 22(1) 9(1) 4373.453 4200.830 0.00069947 22(1) 10(1) 4369.296 4213.883 0.00226916 22(1) 11(1) 4364.689 4205.234 0.08047749 22(1) 12(1) 4357.638 4203.013 0.01565475 22(1) 13(1) 4356.912 4201.689 0.01376419 22(1) 14(1) 2860.090 2786.560 0.00111428 22(1) 15(1) 2856.451 2784.233 0.12283756 22(1) 16(1) 2855.269 2780.463 0.00505152 22(1) 17(1) 2847.952 2774.992 0.15981049 22(1) 18(1) 2806.175 2739.934 0.01833343 22(1) 19(1) 2803.770 2737.604 0.00561784 22(1) 20(1) 2800.704 2733.246 0.01762329 22(1) 21(1) 2768.344 2704.055 0.00035838 23(1) 1(1) 4433.851 4270.026 0.00022154 23(1) 2(1) 4430.099 4262.003 0.01560645 23(1) 3(1) 4426.980 4257.637 0.02432698 23(1) 4(1) 4420.881 4256.183 0.00034247 23(1) 5(1) 4403.291 4233.408 0.00619669 23(1) 6(1) 4398.403 4237.836 0.00959939 23(1) 7(1) 4384.031 4213.512 0.00523006 23(1) 8(1) 4373.254 4221.484 0.03021786 23(1) 9(1) 4367.688 4198.229 0.00129468 23(1) 10(1) 4363.531 4211.566 0.04311281 23(1) 11(1) 4358.923 4204.123 0.02393204 23(1) 12(1) 4351.873 4199.015 0.03188230 23(1) 13(1) 4351.147 4197.298 0.05233234 23(1) 14(1) 2854.325 2783.962 0.00186341 23(1) 15(1) 2850.686 2782.045 0.22093848 23(1) 16(1) 2849.503 2777.881 0.00797003 23(1) 17(1) 2842.186 2772.594 0.08611084 23(1) 18(1) 2800.410 2737.407 0.00149768 23(1) 19(1) 2798.004 2735.189 0.04519067 23(1) 20(1) 2794.939 2730.770 0.01725762 23(1) 21(1) 2762.579 2701.455 0.00049811 23(1) 22(1) 2696.077 2620.733 0.38729437 24(1) 1(1) 4376.292 4211.891 0.00328676 24(1) 2(1) 4372.540 4204.184 0.00789617 24(1) 3(1) 4369.421 4199.440 0.01500034 24(1) 4(1) 4363.322 4198.024 0.00131604 24(1) 5(1) 4345.732 4176.947 0.00188496 24(1) 6(1) 4340.844 4180.233 0.01395426 24(1) 7(1) 4326.472 4155.311 0.00071204 24(1) 8(1) 4315.695 4162.139 0.01654870 24(1) 9(1) 4310.129 4140.073 0.00269889 24(1) 10(1) 4305.972 4150.560 0.01781163 24(1) 11(1) 4301.364 4139.703 0.00968551 24(1) 12(1) 4294.314 4138.898 0.03902426 24(1) 13(1) 4293.588 4136.833 0.04849144 24(1) 14(1) 2796.766 2725.803 0.00185589 24(1) 15(1) 2793.127 2723.859 0.05383613 24(1) 16(1) 2791.944 2719.711 0.00133152 24(1) 17(1) 2784.627 2714.608 0.01954466 24(1) 18(1) 2742.851 2678.854 0.00300540 24(1) 19(1) 2740.445 2676.542 0.00877175 24(1) 20(1) 2737.380 2671.906 0.03283519 24(1) 21(1) 2705.020 2643.299 0.00161641 24(1) 22(1) 2638.518 2570.780 0.06032030 24(1) 23(1) 2632.753 2567.627 0.11827380 25(1) 1(1) 4372.501 4208.781 0.00700506 25(1) 2(1) 4368.748 4200.595 0.00957685 25(1) 3(1) 4365.629 4196.159 0.00339619 25(1) 4(1) 4359.531 4194.906 0.00071909 25(1) 5(1) 4341.940 4173.770 0.00445235 25(1) 6(1) 4337.052 4176.708 0.00301158 25(1) 7(1) 4322.681 4152.211 0.00051517 25(1) 8(1) 4311.903 4160.637 0.00454662 25(1) 9(1) 4306.337 4136.956 0.00419896 25(1) 10(1) 4302.180 4149.942 0.01769685 25(1) 11(1) 4297.573 4138.233 0.00762961 25(1) 12(1) 4290.522 4136.128 0.00649353 25(1) 13(1) 4289.796 4134.171 0.00295176 25(1) 14(1) 2792.974 2722.640 0.00134640 25(1) 15(1) 2789.336 2721.046 0.16993139 25(1) 16(1) 2788.153 2716.542 0.01333355 25(1) 17(1) 2780.836 2711.357 0.02958210 25(1) 18(1) 2739.060 2675.884 0.01611154 25(1) 19(1) 2736.654 2673.579 0.05724840 25(1) 20(1) 2733.589 2669.362 0.00709980 25(1) 21(1) 2701.228 2640.115 0.00063199 25(1) 22(1) 2634.727 2568.950 0.01717500 25(1) 23(1) 2628.962 2562.774 0.12204336 25(1) 24(1) 2571.403 2508.046 0.00545074 26(1) 1(1) 4364.874 4199.049 0.06077669 26(1) 2(1) 4361.122 4191.729 0.00129527 26(1) 3(1) 4358.003 4187.207 0.00012241 26(1) 4(1) 4351.905 4184.400 0.15093319 26(1) 5(1) 4334.314 4165.232 0.00076203 26(1) 6(1) 4329.426 4168.772 0.00097407 26(1) 7(1) 4315.054 4139.986 0.01490833 26(1) 8(1) 4304.277 4150.534 0.00064598 26(1) 9(1) 4298.711 4126.310 0.18104000 26(1) 10(1) 4294.554 4139.811 0.00107110 26(1) 11(1) 4289.947 4128.934 0.00621713 26(1) 12(1) 4282.896 4130.166 0.07852501 26(1) 13(1) 4282.170 4127.610 0.05438058 26(1) 14(1) 2785.348 2710.407 0.02775129 26(1) 15(1) 2781.709 2712.264 0.00819164 26(1) 16(1) 2780.527 2704.240 0.06834011 26(1) 17(1) 2773.210 2702.751 0.00074434 26(1) 18(1) 2731.433 2665.559 0.21300493 26(1) 19(1) 2729.028 2664.211 0.06592995 26(1) 20(1) 2725.963 2659.553 0.11170167 26(1) 21(1) 2693.602 2627.844 0.05561851 26(1) 22(1) 2627.101 2562.142 0.00130186 26(1) 23(1) 2621.335 2559.367 0.00963370 26(1) 24(1) 2563.776 2501.031 0.00010108 26(1) 25(1) 2559.985 2497.515 0.00314630 27(1) 1(1) 4353.725 4187.586 0.23734046 27(1) 2(1) 4349.973 4181.285 0.00084257 27(1) 3(1) 4346.853 4176.745 0.00073845 27(1) 4(1) 4340.755 4174.047 0.09255714 27(1) 5(1) 4323.164 4154.848 0.00064777 27(1) 6(1) 4318.277 4158.407 0.00035180 27(1) 7(1) 4303.905 4130.262 0.01689161 27(1) 8(1) 4293.128 4140.147 0.00337628 27(1) 9(1) 4287.562 4116.113 0.20079161 27(1) 10(1) 4283.404 4129.371 0.00197854 27(1) 11(1) 4278.797 4118.538 0.00018436 27(1) 12(1) 4271.747 4113.727 0.00518686 27(1) 13(1) 4271.020 4112.350 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3959.975 3817.656 0.02501744 36(1) 14(1) 2463.153 2405.591 0.00409397 36(1) 15(1) 2459.514 2403.971 0.00809228 36(1) 16(1) 2458.332 2399.518 0.00211111 36(1) 17(1) 2451.015 2394.043 0.02072467 36(1) 18(1) 2409.239 2359.159 0.02917577 36(1) 19(1) 2406.833 2356.968 0.00611058 36(1) 20(1) 2403.768 2352.826 0.03564077 36(1) 21(1) 2371.407 2323.130 0.00187382 36(1) 22(1) 2304.906 2253.934 0.01629567 36(1) 23(1) 2299.140 2251.033 0.08647859 36(1) 24(1) 2241.581 2192.304 0.02498213 36(1) 25(1) 2237.790 2189.582 0.09981709 36(1) 26(1) 2230.164 2181.222 0.00096606 36(1) 27(1) 2219.014 2170.818 0.00082580 36(1) 28(1) 2179.461 2133.632 0.08681494 36(1) 29(1) 2136.620 2089.231 0.02106239 36(1) 30(1) 2058.690 2019.756 0.26811992 36(1) 31(1) 2007.718 1973.167 0.01549036 36(1) 32(1) 1980.454 1935.888 0.00241586 36(1) 33(1) 1977.124 1929.475 0.00103258 36(1) 34(1) 1934.943 1904.208 0.00285687 36(1) 35(1) 1927.552 1894.948 0.00335213 37(1) 1(1) 4019.648 3871.037 0.00008312 37(1) 2(1) 4015.896 3862.754 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2195.983 2150.270 0.00078124 37(1) 28(1) 2156.430 2112.136 0.12191621 37(1) 29(1) 2113.588 2069.095 0.01680576 37(1) 30(1) 2035.659 2000.040 0.00957422 37(1) 31(1) 1984.687 1953.857 0.10868093 37(1) 32(1) 1957.423 1915.997 0.00343421 37(1) 33(1) 1954.093 1912.069 0.00062135 37(1) 34(1) 1911.912 1883.634 0.01059966 37(1) 35(1) 1904.521 1874.393 0.00443243 37(1) 36(1) 1884.938 1853.810 0.07586839 38(1) 1(1) 3952.746 3801.443 0.00352671 38(1) 2(1) 3948.994 3794.224 0.00804155 38(1) 3(1) 3945.875 3789.445 0.01101484 38(1) 4(1) 3939.776 3787.548 0.00168405 38(1) 5(1) 3922.186 3767.710 0.00558427 38(1) 6(1) 3917.298 3770.851 0.01929627 38(1) 7(1) 3902.926 3744.894 0.02316367 38(1) 8(1) 3892.149 3752.469 0.10074589 38(1) 9(1) 3886.583 3729.634 0.00649490 38(1) 10(1) 3882.426 3741.872 0.07174579 38(1) 11(1) 3877.818 3730.806 0.02732780 38(1) 12(1) 3870.768 3728.902 0.02947363 38(1) 13(1) 3870.042 3726.965 0.05016128 38(1) 14(1) 2373.220 2315.264 0.00535564 38(1) 15(1) 2369.581 2312.672 0.03456526 38(1) 16(1) 2368.398 2309.034 0.00281813 38(1) 17(1) 2361.081 2302.416 0.00110258 38(1) 18(1) 2319.305 2268.690 0.00033090 38(1) 19(1) 2316.899 2265.982 0.03174458 38(1) 20(1) 2313.834 2261.892 0.00899317 38(1) 21(1) 2281.474 2232.917 0.00707421 38(1) 22(1) 2214.972 2163.649 0.00837022 38(1) 23(1) 2209.207 2161.144 0.00392990 38(1) 24(1) 2151.648 2102.867 0.01356620 38(1) 25(1) 2147.857 2100.143 0.02002677 38(1) 26(1) 2140.230 2091.037 0.00559859 38(1) 27(1) 2129.081 2080.590 0.00215682 38(1) 28(1) 2089.528 2042.984 0.01093705 38(1) 29(1) 2046.686 2000.865 0.08045498 38(1) 30(1) 1968.756 1929.641 0.00834978 38(1) 31(1) 1917.784 1883.341 0.01802944 38(1) 32(1) 1890.521 1846.099 0.00642112 38(1) 33(1) 1887.190 1840.902 0.00034808 38(1) 34(1) 1845.009 1814.093 0.00289556 38(1) 35(1) 1837.618 1804.830 0.00081546 38(1) 36(1) 1818.036 1782.070 0.11271211 38(1) 37(1) 1795.004 1761.313 0.03490160 39(1) 1(1) 3939.520 3787.789 0.00186776 39(1) 2(1) 3935.768 3779.515 0.01096603 39(1) 3(1) 3932.649 3775.894 0.01096512 39(1) 4(1) 3926.550 3773.949 0.00156288 39(1) 5(1) 3908.960 3754.509 0.03059012 39(1) 6(1) 3904.072 3757.705 0.08337713 39(1) 7(1) 3889.700 3731.301 0.00131446 39(1) 8(1) 3878.923 3739.947 0.01465419 39(1) 9(1) 3873.357 3716.001 0.00206795 39(1) 10(1) 3869.200 3728.220 0.01500347 39(1) 11(1) 3864.592 3718.055 0.01529958 39(1) 12(1) 3857.542 3715.925 0.00519512 39(1) 13(1) 3856.815 3714.135 0.00667561 39(1) 14(1) 2359.994 2301.791 0.00064790 39(1) 15(1) 2356.355 2300.912 0.01917997 39(1) 16(1) 2355.172 2295.229 0.00065940 39(1) 17(1) 2347.855 2290.313 0.04124475 39(1) 18(1) 2306.079 2255.223 0.00698234 39(1) 19(1) 2303.673 2252.877 0.02216025 39(1) 20(1) 2300.608 2248.814 0.01531133 39(1) 21(1) 2268.248 2219.264 0.00062490 39(1) 22(1) 2201.746 2148.833 0.02039750 39(1) 23(1) 2195.981 2146.266 0.05343539 39(1) 24(1) 2138.422 2089.036 0.02162010 39(1) 25(1) 2134.631 2085.339 0.00329579 39(1) 26(1) 2127.004 2077.372 0.00305865 39(1) 27(1) 2115.855 2067.027 0.00049860 39(1) 28(1) 2076.302 2029.342 0.00272985 39(1) 29(1) 2033.460 1986.414 0.07706343 39(1) 30(1) 1955.530 1915.410 0.06244095 39(1) 31(1) 1904.558 1869.117 0.02087680 39(1) 32(1) 1877.295 1832.087 0.01589370 39(1) 33(1) 1873.964 1825.832 0.04923803 39(1) 34(1) 1831.783 1800.270 0.00207365 39(1) 35(1) 1824.392 1791.047 0.00254480 39(1) 36(1) 1804.809 1768.045 0.00815583 39(1) 37(1) 1781.778 1748.422 0.00582993 39(1) 38(1) 1714.876 1678.308 0.02391046 40(1) 1(1) 3935.299 3785.905 0.01569864 40(1) 2(1) 3931.546 3777.265 0.07850377 40(1) 3(1) 3928.427 3772.045 0.04350684 40(1) 4(1) 3922.329 3771.860 0.00781858 40(1) 5(1) 3904.738 3752.131 0.03290069 40(1) 6(1) 3899.851 3755.719 0.07531860 40(1) 7(1) 3885.479 3729.494 0.00424713 40(1) 8(1) 3874.702 3736.456 0.10503477 40(1) 9(1) 3869.135 3713.990 0.01505120 40(1) 10(1) 3864.978 3726.118 0.03952063 40(1) 11(1) 3860.371 3715.842 0.04715677 40(1) 12(1) 3853.320 3713.630 0.00801676 40(1) 13(1) 3852.594 3711.742 0.01467345 40(1) 14(1) 2355.772 2299.935 0.00217944 40(1) 15(1) 2352.134 2299.354 0.00737507 40(1) 16(1) 2350.951 2293.619 0.00875268 40(1) 17(1) 2343.634 2289.364 0.00438892 40(1) 18(1) 2301.858 2253.428 0.00240092 40(1) 19(1) 2299.452 2250.595 0.06264501 40(1) 20(1) 2296.387 2246.239 0.00563369 40(1) 21(1) 2264.026 2217.262 0.00424259 40(1) 22(1) 2197.525 2149.176 0.01834271 40(1) 23(1) 2191.760 2145.855 0.01531482 40(1) 24(1) 2134.201 2087.504 0.00346343 40(1) 25(1) 2130.409 2084.632 0.01321571 40(1) 26(1) 2122.783 2075.162 0.00055712 40(1) 27(1) 2111.634 2064.996 0.00014674 40(1) 28(1) 2072.080 2028.706 0.00293287 40(1) 29(1) 2029.239 1986.097 0.06190980 40(1) 30(1) 1951.309 1914.669 0.02560427 40(1) 31(1) 1900.337 1867.973 0.00941613 40(1) 32(1) 1873.073 1830.892 0.00045767 40(1) 33(1) 1869.743 1826.367 0.01688775 40(1) 34(1) 1827.562 1798.460 0.00824524 40(1) 35(1) 1820.171 1789.167 0.01207270 40(1) 36(1) 1800.588 1767.694 0.01001901 40(1) 37(1) 1777.557 1747.570 0.00468371 40(1) 38(1) 1710.655 1676.937 0.02924541 40(1) 39(1) 1697.429 1663.314 0.05148493 41(1) 1(1) 3874.362 3728.068 0.00431723 41(1) 2(1) 3870.610 3718.133 0.03414803 41(1) 3(1) 3867.490 3715.549 0.03264270 41(1) 4(1) 3861.392 3714.147 0.01105708 41(1) 5(1) 3843.801 3693.960 0.03621828 41(1) 6(1) 3838.914 3697.612 0.01392342 41(1) 7(1) 3824.542 3671.290 0.00146552 41(1) 8(1) 3813.765 3678.864 0.03918965 41(1) 9(1) 3808.199 3656.188 0.00760966 41(1) 10(1) 3804.041 3668.471 0.13736442 41(1) 11(1) 3799.434 3657.677 0.00951612 41(1) 12(1) 3792.384 3655.516 0.02517307 41(1) 13(1) 3791.657 3653.633 0.02357438 41(1) 14(1) 2294.835 2242.085 0.00144494 41(1) 15(1) 2291.197 2241.066 0.00311937 41(1) 16(1) 2290.014 2235.746 0.00333334 41(1) 17(1) 2282.697 2231.361 0.00037222 41(1) 18(1) 2240.921 2194.961 0.02812136 41(1) 19(1) 2238.515 2193.536 0.05053496 41(1) 20(1) 2235.450 2188.391 0.02187798 41(1) 21(1) 2203.090 2159.397 0.00378575 41(1) 22(1) 2136.588 2090.995 0.01652486 41(1) 23(1) 2130.823 2088.465 0.01737315 41(1) 24(1) 2073.264 2031.140 0.00906089 41(1) 25(1) 2069.473 2028.581 0.02583692 41(1) 26(1) 2061.846 2017.305 0.03473314 41(1) 27(1) 2050.697 2007.101 0.00135923 41(1) 28(1) 2011.144 1970.404 0.01467516 41(1) 29(1) 1968.302 1927.674 0.08131089 41(1) 30(1) 1890.372 1856.984 0.05302113 41(1) 31(1) 1839.400 1810.084 0.02747006 41(1) 32(1) 1812.136 1773.090 0.00600808 41(1) 33(1) 1808.806 1769.152 0.01769137 41(1) 34(1) 1766.625 1740.489 0.02684634 41(1) 35(1) 1759.234 1731.252 0.00217227 41(1) 36(1) 1739.651 1710.151 0.00389982 41(1) 37(1) 1716.620 1689.627 0.03361811 41(1) 38(1) 1649.718 1619.693 0.03135375 41(1) 39(1) 1636.492 1605.622 0.03642177 41(1) 40(1) 1632.271 1601.886 0.16997297 42(1) 1(1) 3808.137 3661.323 0.00376180 42(1) 2(1) 3804.385 3652.650 0.01772955 42(1) 3(1) 3801.266 3646.241 0.07234975 42(1) 4(1) 3795.168 3647.461 0.00435668 42(1) 5(1) 3777.577 3627.112 0.05374669 42(1) 6(1) 3772.689 3630.811 0.00759774 42(1) 7(1) 3758.317 3604.769 0.00847647 42(1) 8(1) 3747.540 3613.140 0.08564468 42(1) 9(1) 3741.974 3589.507 0.00320722 42(1) 10(1) 3737.817 3601.952 0.01265917 42(1) 11(1) 3733.209 3591.101 0.01028827 42(1) 12(1) 3726.159 3589.081 0.04575008 42(1) 13(1) 3725.433 3587.253 0.00876345 42(1) 14(1) 2228.611 2175.168 0.00118184 42(1) 15(1) 2224.972 2174.391 0.00816913 42(1) 16(1) 2223.790 2169.076 0.00258941 42(1) 17(1) 2216.473 2164.765 0.00314750 42(1) 18(1) 2174.696 2129.220 0.11606795 42(1) 19(1) 2172.291 2130.097 0.03440226 42(1) 20(1) 2169.225 2122.095 0.02788703 42(1) 21(1) 2136.865 2092.657 0.00272924 42(1) 22(1) 2070.363 2024.315 0.01689037 42(1) 23(1) 2064.598 2021.855 0.00625324 42(1) 24(1) 2007.039 1963.414 0.01085509 42(1) 25(1) 2003.248 1959.325 0.08534336 42(1) 26(1) 1995.622 1950.386 0.06840087 42(1) 27(1) 1984.472 1940.407 0.00935604 42(1) 28(1) 1944.919 1903.994 0.01622128 42(1) 29(1) 1902.077 1860.761 0.23642426 42(1) 30(1) 1824.148 1790.307 0.05198201 42(1) 31(1) 1773.176 1743.676 0.05107641 42(1) 32(1) 1745.912 1706.381 0.00986997 42(1) 33(1) 1742.582 1702.528 0.04735492 42(1) 34(1) 1700.401 1674.198 0.00727598 42(1) 35(1) 1693.010 1664.464 0.00231746 42(1) 36(1) 1673.427 1643.476 0.00263735 42(1) 37(1) 1650.396 1623.210 0.05047183 42(1) 38(1) 1583.493 1553.354 0.01498520 42(1) 39(1) 1570.267 1539.118 0.00322156 42(1) 40(1) 1566.046 1537.065 0.08257654 42(1) 41(1) 1505.109 1479.645 1.31358360 43(1) 1(1) 3802.173 3657.599 0.07056278 43(1) 2(1) 3798.420 3650.276 0.04526281 43(1) 3(1) 3795.301 3646.563 0.00124510 43(1) 4(1) 3789.203 3643.939 0.03176297 43(1) 5(1) 3771.612 3624.580 0.00905850 43(1) 6(1) 3766.724 3628.117 0.00580845 43(1) 7(1) 3752.353 3598.654 0.02526447 43(1) 8(1) 3741.575 3609.797 0.00336980 43(1) 9(1) 3736.009 3586.157 0.01048319 43(1) 10(1) 3731.852 3597.895 0.05228674 43(1) 11(1) 3727.245 3588.035 0.01658365 43(1) 12(1) 3720.194 3584.688 0.06241103 43(1) 13(1) 3719.468 3583.089 0.05931997 43(1) 14(1) 2222.646 2171.601 0.01892135 43(1) 15(1) 2219.008 2171.675 0.00872662 43(1) 16(1) 2217.825 2165.587 0.00945123 43(1) 17(1) 2210.508 2161.898 0.00099909 43(1) 18(1) 2168.732 2128.129 0.07401189 43(1) 19(1) 2166.326 2124.877 0.02869577 43(1) 20(1) 2163.261 2119.548 0.03215474 43(1) 21(1) 2130.900 2089.934 0.03151491 43(1) 22(1) 2064.399 2021.490 0.00342231 43(1) 23(1) 2058.634 2018.856 0.00346727 43(1) 24(1) 2001.075 1960.801 0.01358372 43(1) 25(1) 1997.283 1957.323 0.00937941 43(1) 26(1) 1989.657 1947.711 0.08521141 43(1) 27(1) 1978.508 1936.690 0.02641174 43(1) 28(1) 1938.954 1901.615 0.01377789 43(1) 29(1) 1896.113 1858.413 0.00928418 43(1) 30(1) 1818.183 1787.077 0.01234435 43(1) 31(1) 1767.211 1740.540 0.00576966 43(1) 32(1) 1739.947 1703.731 0.01880521 43(1) 33(1) 1736.617 1699.912 0.01424772 43(1) 34(1) 1694.436 1672.648 0.00847017 43(1) 35(1) 1687.045 1662.545 0.06732106 43(1) 36(1) 1667.462 1640.616 0.00315853 43(1) 37(1) 1644.431 1620.210 0.02458443 43(1) 38(1) 1577.529 1550.470 0.00783404 43(1) 39(1) 1564.303 1536.653 0.01283507 43(1) 40(1) 1560.081 1534.039 0.10739843 43(1) 41(1) 1499.145 1476.098 0.77097614 43(1) 42(1) 1432.920 1409.169 0.23452559 44(1) 1(1) 3790.584 3646.923 0.01137485 44(1) 2(1) 3786.831 3638.798 0.00635293 44(1) 3(1) 3783.712 3634.624 0.09619062 44(1) 4(1) 3777.614 3633.190 0.00392696 44(1) 5(1) 3760.023 3612.912 0.04453868 44(1) 6(1) 3755.135 3616.368 0.01425319 44(1) 7(1) 3740.764 3590.347 0.01432032 44(1) 8(1) 3729.986 3596.340 0.10702548 44(1) 9(1) 3724.420 3575.244 0.00164235 44(1) 10(1) 3720.263 3588.011 0.01942581 44(1) 11(1) 3715.656 3576.963 0.02011959 44(1) 12(1) 3708.605 3574.374 0.04279922 44(1) 13(1) 3707.879 3572.502 0.04501562 44(1) 14(1) 2211.057 2160.884 0.00212924 44(1) 15(1) 2207.419 2160.109 0.04071921 44(1) 16(1) 2206.236 2154.878 0.00656762 44(1) 17(1) 2198.919 2150.202 0.00452688 44(1) 18(1) 2157.143 2114.175 0.01041938 44(1) 19(1) 2154.737 2113.340 0.08359443 44(1) 20(1) 2151.672 2108.355 0.04401007 44(1) 21(1) 2119.311 2078.622 0.00571439 44(1) 22(1) 2052.810 2008.780 0.00150079 44(1) 23(1) 2047.045 2007.894 0.00258749 44(1) 24(1) 1989.486 1949.412 0.01039812 44(1) 25(1) 1985.694 1946.136 0.02152452 44(1) 26(1) 1978.068 1935.432 0.11660930 44(1) 27(1) 1966.919 1926.219 0.02024590 44(1) 28(1) 1927.365 1890.360 0.01561518 44(1) 29(1) 1884.524 1846.773 0.06548245 44(1) 30(1) 1806.594 1775.941 0.02769297 44(1) 31(1) 1755.622 1729.838 0.01406713 44(1) 32(1) 1728.358 1692.288 0.01990962 44(1) 33(1) 1725.028 1689.691 0.02145773 44(1) 34(1) 1682.847 1660.644 0.02317965 44(1) 35(1) 1675.456 1650.717 0.00022125 44(1) 36(1) 1655.873 1629.613 0.03002276 44(1) 37(1) 1632.842 1609.441 0.00781249 44(1) 38(1) 1565.940 1539.055 0.01467501 44(1) 39(1) 1552.714 1525.357 0.01639273 44(1) 40(1) 1548.492 1523.276 0.13048495 44(1) 41(1) 1487.556 1466.081 0.28800118 44(1) 42(1) 1421.331 1396.235 0.06619744 44(1) 43(1) 1415.366 1394.902 0.02267749 45(1) 1(1) 3742.683 3598.894 0.06588040 45(1) 2(1) 3738.931 3591.728 0.03402093 45(1) 3(1) 3735.812 3587.515 0.00976258 45(1) 4(1) 3729.713 3585.225 0.00320324 45(1) 5(1) 3712.122 3565.298 0.00613768 45(1) 6(1) 3707.235 3568.762 0.00906625 45(1) 7(1) 3692.863 3540.913 0.07031895 45(1) 8(1) 3682.086 3550.490 0.01573353 45(1) 9(1) 3676.520 3527.363 0.00903326 45(1) 10(1) 3672.362 3538.261 0.10853246 45(1) 11(1) 3667.755 3528.670 0.01171235 45(1) 12(1) 3660.705 3525.671 0.03571105 45(1) 13(1) 3659.978 3523.983 0.03830096 45(1) 14(1) 2163.157 2112.686 0.00857650 45(1) 15(1) 2159.518 2113.679 0.01589668 45(1) 16(1) 2158.335 2106.166 0.00826268 45(1) 17(1) 2151.018 2102.730 0.00060190 45(1) 18(1) 2109.242 2067.374 0.02618083 45(1) 19(1) 2106.836 2065.669 0.00506113 45(1) 20(1) 2103.771 2061.246 0.12052131 45(1) 21(1) 2071.411 2030.797 0.01317822 45(1) 22(1) 2004.909 1961.134 0.00064549 45(1) 23(1) 1999.144 1959.910 0.00037212 45(1) 24(1) 1941.585 1901.731 0.05139031 45(1) 25(1) 1937.794 1898.270 0.03267704 45(1) 26(1) 1930.167 1889.245 0.07252688 45(1) 27(1) 1919.018 1878.120 0.06252946 45(1) 28(1) 1879.465 1842.642 0.01526701 45(1) 29(1) 1836.623 1798.576 0.09265550 45(1) 30(1) 1758.693 1727.995 0.01898008 45(1) 31(1) 1707.721 1681.493 0.01028709 45(1) 32(1) 1680.457 1644.639 0.02511335 45(1) 33(1) 1677.127 1640.940 0.00350748 45(1) 34(1) 1634.946 1613.481 0.11114656 45(1) 35(1) 1627.555 1603.868 0.01573547 45(1) 36(1) 1607.972 1582.205 0.03313002 45(1) 37(1) 1584.941 1561.397 0.01862378 45(1) 38(1) 1518.039 1491.916 0.08962488 45(1) 39(1) 1504.813 1477.105 9.84308175 45(1) 40(1) 1500.592 1474.832 0.44173390 45(1) 41(1) 1439.655 1414.090 0.79661377 45(1) 42(1) 1373.430 1350.564 0.05588346 45(1) 43(1) 1367.466 1346.433 0.13798325 45(1) 44(1) 1355.877 1336.608 0.04616145 46(1) 1(1) 3680.001 3537.682 0.00034307 46(1) 2(1) 3676.249 3530.484 0.02373310 46(1) 3(1) 3673.130 3525.667 0.03340260 46(1) 4(1) 3667.032 3523.706 0.00414006 46(1) 5(1) 3649.441 3503.801 0.03156358 46(1) 6(1) 3644.553 3507.269 0.00973506 46(1) 7(1) 3630.181 3481.153 0.00199837 46(1) 8(1) 3619.404 3487.482 0.02888207 46(1) 9(1) 3613.838 3465.820 0.00737337 46(1) 10(1) 3609.681 3476.997 0.04385859 46(1) 11(1) 3605.074 3467.159 0.00358447 46(1) 12(1) 3598.023 3465.461 0.04883887 46(1) 13(1) 3597.297 3463.553 0.01382902 46(1) 14(1) 2100.475 2051.304 0.00147863 46(1) 15(1) 2096.836 2050.341 0.00057637 46(1) 16(1) 2095.654 2045.151 0.00566162 46(1) 17(1) 2088.337 2041.292 0.00808972 46(1) 18(1) 2046.560 2006.411 0.09255936 46(1) 19(1) 2044.155 2002.937 0.01154745 46(1) 20(1) 2041.089 1999.706 0.04428612 46(1) 21(1) 2008.729 1969.068 0.00077984 46(1) 22(1) 1942.228 1900.869 0.00044950 46(1) 23(1) 1936.462 1898.355 0.00237610 46(1) 24(1) 1878.903 1840.066 0.04311049 46(1) 25(1) 1875.112 1836.112 0.11403121 46(1) 26(1) 1867.486 1826.211 0.25898746 46(1) 27(1) 1856.336 1816.893 0.00267574 46(1) 28(1) 1816.783 1780.835 0.02374617 46(1) 29(1) 1773.941 1737.134 0.06829823 46(1) 30(1) 1696.012 1666.211 0.02446916 46(1) 31(1) 1645.040 1620.022 0.02639072 46(1) 32(1) 1617.776 1581.600 0.03698659 46(1) 33(1) 1614.446 1578.889 0.01075096 46(1) 34(1) 1572.265 1550.262 0.05053090 46(1) 35(1) 1564.874 1541.064 0.11396433 46(1) 36(1) 1545.291 1520.290 0.00819041 46(1) 37(1) 1522.260 1500.743 0.09018056 46(1) 38(1) 1455.357 1430.340 1.56006002 46(1) 39(1) 1442.131 1415.847 0.33028591 46(1) 40(1) 1437.910 1410.848 2.25000516 46(1) 41(1) 1376.973 1355.567 0.20000774 46(1) 42(1) 1310.748 1290.232 0.96129047 46(1) 43(1) 1304.784 1286.977 0.96545004 46(1) 44(1) 1293.195 1275.452 1.04495425 46(1) 45(1) 1245.294 1225.981 0.30103912 47(1) 1(1) 3583.967 3446.869 0.00043125 47(1) 2(1) 3580.214 3439.227 0.04641968 47(1) 3(1) 3577.095 3434.822 0.07136513 47(1) 4(1) 3570.997 3432.991 0.00062590 47(1) 5(1) 3553.406 3412.552 0.17437669 47(1) 6(1) 3548.518 3416.200 0.15777996 47(1) 7(1) 3534.147 3390.375 0.00142498 47(1) 8(1) 3523.369 3398.186 0.00810059 47(1) 9(1) 3517.803 3375.036 0.00057872 47(1) 10(1) 3513.646 3387.534 0.00204164 47(1) 11(1) 3509.039 3376.353 0.02281162 47(1) 12(1) 3501.988 3374.398 0.01445823 47(1) 13(1) 3501.262 3372.471 0.01500172 47(1) 14(1) 2004.440 1960.705 0.00206146 47(1) 15(1) 2000.802 1960.522 0.15156844 47(1) 16(1) 1999.619 1954.730 0.00569160 47(1) 17(1) 1992.302 1950.655 0.00269346 47(1) 18(1) 1950.526 1914.442 0.00445430 47(1) 19(1) 1948.120 1912.293 0.02368494 47(1) 20(1) 1945.055 1908.272 0.01143710 47(1) 21(1) 1912.694 1878.211 0.00017073 47(1) 22(1) 1846.193 1810.176 0.03072714 47(1) 23(1) 1840.428 1807.086 0.02781598 47(1) 24(1) 1782.869 1750.002 0.00876293 47(1) 25(1) 1779.077 1747.342 0.04807863 47(1) 26(1) 1771.451 1736.350 0.01391074 47(1) 27(1) 1760.301 1725.947 0.00075082 47(1) 28(1) 1720.748 1690.224 0.00229152 47(1) 29(1) 1677.907 1646.592 0.04364710 47(1) 30(1) 1599.977 1575.208 0.00070931 47(1) 31(1) 1549.005 1529.077 0.00039657 47(1) 32(1) 1521.741 1491.718 0.00086095 47(1) 33(1) 1518.411 1487.188 0.01931034 47(1) 34(1) 1476.230 1459.298 0.02172075 47(1) 35(1) 1468.839 1450.098 0.00748444 47(1) 36(1) 1449.256 1428.438 4.38802100 47(1) 37(1) 1426.225 1407.940 0.18908444 47(1) 38(1) 1359.323 1338.508 0.03724231 47(1) 39(1) 1346.097 1324.845 0.02328641 47(1) 40(1) 1341.875 1322.498 0.05940263 47(1) 41(1) 1280.938 1262.461 4.82177076 47(1) 42(1) 1214.714 1198.499 0.04942939 47(1) 43(1) 1208.749 1195.636 0.00276571 47(1) 44(1) 1197.160 1184.349 0.03486569 47(1) 45(1) 1149.259 1136.325 0.01041942 47(1) 46(1) 1086.578 1075.348 0.16010583 48(1) 1(1) 3531.238 3391.787 0.01321118 48(1) 2(1) 3527.486 3384.926 0.04101844 48(1) 3(1) 3524.367 3380.419 0.03003226 48(1) 4(1) 3518.269 3378.206 0.06578461 48(1) 5(1) 3500.678 3358.476 0.02728012 48(1) 6(1) 3495.790 3362.022 0.01469853 48(1) 7(1) 3481.419 3335.618 0.02794056 48(1) 8(1) 3470.641 3343.461 0.01334985 48(1) 9(1) 3465.075 3320.222 0.00812323 48(1) 10(1) 3460.918 3332.926 0.01860346 48(1) 11(1) 3456.311 3322.109 0.00710895 48(1) 12(1) 3449.260 3319.845 0.00933014 48(1) 13(1) 3448.534 3317.971 0.01062560 48(1) 14(1) 1951.712 1906.624 0.00531405 48(1) 15(1) 1948.073 1905.569 0.00364389 48(1) 16(1) 1946.891 1900.688 0.00337233 48(1) 17(1) 1939.574 1895.908 0.00407901 48(1) 18(1) 1897.798 1859.835 0.01067563 48(1) 19(1) 1895.392 1857.843 0.00277281 48(1) 20(1) 1892.327 1853.343 0.01368829 48(1) 21(1) 1859.966 1823.845 0.00847790 48(1) 22(1) 1793.465 1755.208 0.00436753 48(1) 23(1) 1787.699 1752.610 0.00780178 48(1) 24(1) 1730.140 1694.119 0.01091368 48(1) 25(1) 1726.349 1691.339 0.03093449 48(1) 26(1) 1718.723 1681.360 0.04546130 48(1) 27(1) 1707.573 1671.293 0.00058811 48(1) 28(1) 1668.020 1634.992 0.00479056 48(1) 29(1) 1625.178 1591.845 0.02713189 48(1) 30(1) 1547.249 1520.608 0.04450217 48(1) 31(1) 1496.277 1474.159 0.05961235 48(1) 32(1) 1469.013 1435.311 0.14485205 48(1) 33(1) 1465.683 1432.950 0.03161417 48(1) 34(1) 1423.502 1404.007 0.07947036 48(1) 35(1) 1416.111 1395.097 0.00426714 48(1) 36(1) 1396.528 1374.351 0.00565642 48(1) 37(1) 1373.497 1353.830 0.00101229 48(1) 38(1) 1306.594 1284.030 0.00207325 48(1) 39(1) 1293.368 1270.165 0.00260395 48(1) 40(1) 1289.147 1268.812 0.41814999 48(1) 41(1) 1228.210 1210.741 0.26265428 48(1) 42(1) 1161.986 1144.292 0.10674541 48(1) 43(1) 1156.021 1140.980 0.02554892 48(1) 44(1) 1144.432 1131.118 0.01089736 48(1) 45(1) 1096.531 1081.561 0.34483120 48(1) 46(1) 1033.850 1021.554 6.47645402 48(1) 47(1) 937.815 928.332 0.04484075 49(1) 1(1) 3405.087 3267.671 0.00682686 49(1) 2(1) 3401.335 3260.180 0.00868062 49(1) 3(1) 3398.216 3255.767 0.00805935 49(1) 4(1) 3392.118 3253.466 0.05324584 49(1) 5(1) 3374.527 3233.702 0.00359662 49(1) 6(1) 3369.639 3237.254 0.00405248 49(1) 7(1) 3355.267 3211.151 0.02933352 49(1) 8(1) 3344.490 3219.187 0.02048768 49(1) 9(1) 3338.924 3195.632 0.00448977 49(1) 10(1) 3334.767 3208.160 0.00779820 49(1) 11(1) 3330.159 3197.365 0.00024673 49(1) 12(1) 3323.109 3195.369 0.00959690 49(1) 13(1) 3322.383 3193.465 0.00611238 49(1) 14(1) 1825.561 1781.410 0.00116428 49(1) 15(1) 1821.922 1780.974 0.00157922 49(1) 16(1) 1820.740 1775.353 0.00401463 49(1) 17(1) 1813.422 1771.245 0.00066778 49(1) 18(1) 1771.646 1735.259 0.01257219 49(1) 19(1) 1769.240 1733.113 0.00165958 49(1) 20(1) 1766.175 1728.642 0.00083570 49(1) 21(1) 1733.815 1698.959 0.01548649 49(1) 22(1) 1667.313 1630.819 0.00110045 49(1) 23(1) 1661.548 1628.223 0.00999966 49(1) 24(1) 1603.989 1569.919 0.01660345 49(1) 25(1) 1600.198 1566.778 0.03585735 49(1) 26(1) 1592.571 1554.820 0.02839371 49(1) 27(1) 1581.422 1546.016 0.01077303 49(1) 28(1) 1541.869 1510.858 0.00508119 49(1) 29(1) 1499.027 1467.919 0.12680470 49(1) 30(1) 1421.097 1396.188 0.18353652 49(1) 31(1) 1370.126 1349.610 0.00616041 49(1) 32(1) 1342.862 1312.324 0.04624201 49(1) 33(1) 1339.532 1309.378 0.04557108 49(1) 34(1) 1297.350 1282.063 0.32150814 49(1) 35(1) 1289.960 1271.402 0.42199116 49(1) 36(1) 1270.377 1249.640 0.07491537 49(1) 37(1) 1247.345 1229.249 0.00160095 49(1) 38(1) 1180.443 1159.484 0.04030763 49(1) 39(1) 1167.217 1145.869 0.06450143 49(1) 40(1) 1162.996 1143.476 0.01873207 49(1) 41(1) 1102.059 1085.559 3.08512207 49(1) 42(1) 1035.834 1018.992 0.09233272 49(1) 43(1) 1029.870 1016.223 0.02187831 49(1) 44(1) 1018.281 1004.091 0.91651406 49(1) 45(1) 970.380 956.766 0.03644208 49(1) 46(1) 907.698 894.970 0.18136628 49(1) 47(1) 811.664 804.898 0.22147687 49(1) 48(1) 758.936 750.600 0.04992302 50(1) 1(1) 3365.433 3225.155 0.00290897 50(1) 2(1) 3361.681 3217.637 0.11499067 50(1) 3(1) 3358.562 3213.262 0.00871307 50(1) 4(1) 3352.464 3211.333 0.00415914 50(1) 5(1) 3334.873 3191.965 0.09502676 50(1) 6(1) 3329.985 3195.106 0.04698443 50(1) 7(1) 3315.613 3168.664 0.00454629 50(1) 8(1) 3304.836 3176.600 0.01163007 50(1) 9(1) 3299.270 3153.369 0.00067943 50(1) 10(1) 3295.113 3166.432 0.05337020 50(1) 11(1) 3290.505 3155.910 0.06713767 50(1) 12(1) 3283.455 3153.309 0.02517490 50(1) 13(1) 3282.729 3151.558 0.02515942 50(1) 14(1) 1785.907 1738.990 0.00174491 50(1) 15(1) 1782.268 1739.512 0.00262030 50(1) 16(1) 1781.086 1733.144 0.00086754 50(1) 17(1) 1773.769 1728.682 0.01691771 50(1) 18(1) 1731.992 1692.519 0.02669196 50(1) 19(1) 1729.587 1690.921 0.00102716 50(1) 20(1) 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1.45541474 50(1) 45(1) 930.726 914.066 0.19560137 50(1) 46(1) 868.044 853.478 0.20195595 50(1) 47(1) 772.010 765.225 0.16119846 50(1) 48(1) 719.282 710.570 5.34362290 50(1) 49(1) 593.130 583.393 1.55413567 51(1) 1(1) 3345.841 3206.462 0.08654001 51(1) 2(1) 3342.089 3199.255 0.00939459 51(1) 3(1) 3338.970 3194.852 0.01476887 51(1) 4(1) 3332.872 3193.197 0.15915460 51(1) 5(1) 3315.281 3172.897 0.00499271 51(1) 6(1) 3310.393 3176.455 0.00727497 51(1) 7(1) 3296.021 3151.131 0.14318602 51(1) 8(1) 3285.244 3158.148 0.00136490 51(1) 9(1) 3279.678 3135.104 0.01565493 51(1) 10(1) 3275.521 3147.662 0.01218586 51(1) 11(1) 3270.913 3136.643 0.00554403 51(1) 12(1) 3263.863 3134.975 0.00883739 51(1) 13(1) 3263.137 3132.987 0.02121360 51(1) 14(1) 1766.315 1719.881 0.06115939 51(1) 15(1) 1762.676 1720.035 0.00816987 51(1) 16(1) 1761.494 1714.338 0.04543872 51(1) 17(1) 1754.176 1710.374 0.00178388 51(1) 18(1) 1712.400 1674.444 0.01241383 51(1) 19(1) 1709.994 1672.400 0.02034760 51(1) 20(1) 1706.929 1667.927 0.00605361 51(1) 21(1) 1674.569 1638.956 0.00088162 51(1) 22(1) 1608.067 1569.862 0.00289228 51(1) 23(1) 1602.302 1567.293 0.00114574 51(1) 24(1) 1544.743 1509.117 0.00681107 51(1) 25(1) 1540.952 1506.002 0.00495773 51(1) 26(1) 1533.325 1495.449 0.10860850 51(1) 27(1) 1522.176 1482.935 0.04103027 51(1) 28(1) 1482.623 1450.016 0.00087882 51(1) 29(1) 1439.781 1406.524 0.01246107 51(1) 30(1) 1361.851 1335.361 0.01097178 51(1) 31(1) 1310.880 1288.724 0.00325111 51(1) 32(1) 1283.616 1252.291 0.06241027 51(1) 33(1) 1280.286 1248.165 0.14937922 51(1) 34(1) 1238.104 1221.543 0.05549180 51(1) 35(1) 1230.714 1211.018 0.07925406 51(1) 36(1) 1211.131 1188.979 0.02096748 51(1) 37(1) 1188.099 1168.570 0.11248107 51(1) 38(1) 1121.197 1098.950 0.01854511 51(1) 39(1) 1107.971 1085.198 0.83621358 51(1) 40(1) 1103.750 1083.080 0.01980374 51(1) 41(1) 1042.813 1025.140 0.04093200 51(1) 42(1) 976.588 958.241 0.54643384 51(1) 43(1) 970.624 960.511 1.85044460 51(1) 44(1) 959.035 944.278 0.10720183 51(1) 45(1) 911.134 895.796 0.07629296 51(1) 46(1) 848.452 835.328 6.32366864 51(1) 47(1) 752.418 744.076 0.09135180 51(1) 48(1) 699.690 688.922 8.11693537 51(1) 49(1) 573.538 563.946 0.06898490 51(1) 50(1) 533.884 521.719 0.00784133 52(1) 1(1) 3343.498 3206.066 0.00051583 52(1) 2(1) 3339.745 3198.596 0.02786125 52(1) 3(1) 3336.626 3193.738 0.16613057 52(1) 4(1) 3330.528 3192.039 0.00340145 52(1) 5(1) 3312.937 3172.401 0.04811487 52(1) 6(1) 3308.049 3175.828 0.03454919 52(1) 7(1) 3293.678 3149.495 0.00432216 52(1) 8(1) 3282.900 3158.493 0.03596522 52(1) 9(1) 3277.334 3134.116 0.00056122 52(1) 10(1) 3273.177 3146.224 0.02853272 52(1) 11(1) 3268.570 3135.885 0.00661494 52(1) 12(1) 3261.519 3134.060 0.04422532 52(1) 13(1) 3260.793 3132.252 0.00609236 52(1) 14(1) 1763.971 1719.776 0.00128564 52(1) 15(1) 1760.333 1719.450 0.00502580 52(1) 16(1) 1759.150 1713.801 0.00050105 52(1) 17(1) 1751.833 1709.686 0.00536535 52(1) 18(1) 1710.057 1673.388 0.02034714 52(1) 19(1) 1707.651 1671.473 0.08088340 52(1) 20(1) 1704.586 1667.124 0.00311177 52(1) 21(1) 1672.225 1637.291 0.00224534 52(1) 22(1) 1605.724 1568.912 0.00661614 52(1) 23(1) 1599.959 1566.710 0.00273667 52(1) 24(1) 1542.400 1508.187 0.01212057 52(1) 25(1) 1538.608 1505.141 0.01086929 52(1) 26(1) 1530.982 1495.597 0.01169497 52(1) 27(1) 1519.832 1485.253 0.00196395 52(1) 28(1) 1480.279 1448.932 0.00091511 52(1) 29(1) 1437.438 1405.637 0.10886485 52(1) 30(1) 1359.508 1335.340 0.02341074 52(1) 31(1) 1308.536 1288.405 0.04842862 52(1) 32(1) 1281.272 1250.787 0.73973685 52(1) 33(1) 1277.942 1247.144 0.11895787 52(1) 34(1) 1235.761 1218.440 0.00575565 52(1) 35(1) 1228.370 1209.237 0.00167015 52(1) 36(1) 1208.787 1188.558 0.06704216 52(1) 37(1) 1185.756 1168.202 0.16482875 52(1) 38(1) 1118.854 1097.727 0.05748489 52(1) 39(1) 1105.628 1084.456 23.16886319 52(1) 40(1) 1101.406 1081.796 0.03855740 52(1) 41(1) 1040.469 1023.955 0.52364557 52(1) 42(1) 974.245 956.331 0.11195392 52(1) 43(1) 968.280 954.888 0.00464272 52(1) 44(1) 956.691 946.282 0.06150019 52(1) 45(1) 908.790 895.743 0.01513366 52(1) 46(1) 846.109 834.412 14.03110531 52(1) 47(1) 750.074 744.866 0.14678168 52(1) 48(1) 697.346 687.280 25.36633118 52(1) 49(1) 571.195 563.933 0.01703089 52(1) 50(1) 531.541 520.775 0.01668020 52(1) 51(1) 511.949 503.187 0.00129040 53(1) 1(1) 3293.855 3159.452 0.04125288 53(1) 2(1) 3290.102 3152.107 0.01735718 53(1) 3(1) 3286.983 3147.510 0.02415418 53(1) 4(1) 3280.885 3145.408 0.10926975 53(1) 5(1) 3263.294 3125.618 0.07006839 53(1) 6(1) 3258.406 3129.100 0.02742373 53(1) 7(1) 3244.035 3102.901 0.00337402 53(1) 8(1) 3233.257 3111.035 0.00753868 53(1) 9(1) 3227.691 3087.521 0.00950974 53(1) 10(1) 3223.534 3099.980 0.01963314 53(1) 11(1) 3218.927 3089.270 0.01552930 53(1) 12(1) 3211.876 3087.243 0.01616117 53(1) 13(1) 3211.150 3085.374 0.01462155 53(1) 14(1) 1714.328 1673.351 0.01538701 53(1) 15(1) 1710.690 1672.872 0.00193581 53(1) 16(1) 1709.507 1667.230 0.01501441 53(1) 17(1) 1702.190 1663.299 0.00809962 53(1) 18(1) 1660.414 1626.994 0.00351600 53(1) 19(1) 1658.008 1625.080 0.00161871 53(1) 20(1) 1654.943 1620.459 0.00221083 53(1) 21(1) 1622.582 1590.973 0.00924167 53(1) 22(1) 1556.081 1522.453 0.00180213 53(1) 23(1) 1550.316 1519.933 0.00013822 53(1) 24(1) 1492.757 1461.632 0.23849690 53(1) 25(1) 1488.965 1458.465 0.04395622 53(1) 26(1) 1481.339 1448.715 0.10088198 53(1) 27(1) 1470.190 1438.491 0.02891129 53(1) 28(1) 1430.636 1402.420 0.02467293 53(1) 29(1) 1387.795 1359.467 0.01420175 53(1) 30(1) 1309.865 1288.215 0.00572015 53(1) 31(1) 1258.893 1241.646 0.00905840 53(1) 32(1) 1231.629 1204.417 0.00403543 53(1) 33(1) 1228.299 1200.764 0.02836909 53(1) 34(1) 1186.118 1171.882 0.03328169 53(1) 35(1) 1178.727 1162.520 0.00433635 53(1) 36(1) 1159.144 1141.782 0.02085231 53(1) 37(1) 1136.113 1121.178 0.01375526 53(1) 38(1) 1069.211 1051.647 0.04594315 53(1) 39(1) 1055.985 1037.562 0.01884660 53(1) 40(1) 1051.763 1035.270 0.72921794 53(1) 41(1) 990.827 977.606 0.02954940 53(1) 42(1) 924.602 910.910 0.06360732 53(1) 43(1) 918.637 908.142 0.09440950 53(1) 44(1) 907.048 897.148 0.15510538 53(1) 45(1) 859.148 848.719 0.46959206 53(1) 46(1) 796.466 787.557 0.41498034 53(1) 47(1) 700.431 697.485 5.65281922 53(1) 48(1) 647.703 642.112 0.03624861 53(1) 49(1) 521.552 517.523 0.01082942 53(1) 50(1) 481.898 474.343 0.03065455 53(1) 51(1) 462.306 455.642 0.01002236 53(1) 52(1) 459.962 455.591 0.07908911 54(1) 1(1) 3257.538 3127.191 0.37410198 54(1) 2(1) 3253.786 3120.067 0.01530290 54(1) 3(1) 3250.667 3115.497 0.00657529 54(1) 4(1) 3244.569 3113.238 0.45531935 54(1) 5(1) 3226.978 3093.601 0.00798014 54(1) 6(1) 3222.090 3097.164 0.00336089 54(1) 7(1) 3207.719 3070.903 0.09654107 54(1) 8(1) 3196.941 3079.049 0.00290253 54(1) 9(1) 3191.375 3055.275 0.00323457 54(1) 10(1) 3187.218 3068.345 0.01054128 54(1) 11(1) 3182.611 3057.306 0.00536444 54(1) 12(1) 3175.560 3055.232 0.02176489 54(1) 13(1) 3174.834 3053.332 0.01898786 54(1) 14(1) 1678.012 1641.660 0.15883110 54(1) 15(1) 1674.373 1640.700 0.00327239 54(1) 16(1) 1673.191 1634.886 0.11309028 54(1) 17(1) 1665.874 1631.079 0.00076406 54(1) 18(1) 1624.098 1595.320 0.00734617 54(1) 19(1) 1621.692 1593.247 0.01712100 54(1) 20(1) 1618.627 1588.887 0.00460189 54(1) 21(1) 1586.266 1559.239 0.00268248 54(1) 22(1) 1519.765 1490.583 0.00056566 54(1) 23(1) 1513.999 1488.035 0.00378239 54(1) 24(1) 1456.440 1429.900 0.54810192 54(1) 25(1) 1452.649 1426.752 0.04810575 54(1) 26(1) 1445.023 1416.194 0.25854320 54(1) 27(1) 1433.873 1405.516 0.18285853 54(1) 28(1) 1394.320 1370.736 0.00446856 54(1) 29(1) 1351.479 1327.594 0.00363116 54(1) 30(1) 1273.549 1255.952 0.12148958 54(1) 31(1) 1222.577 1209.358 0.00943659 54(1) 32(1) 1195.313 1172.857 0.00373475 54(1) 33(1) 1191.983 1168.999 0.00702086 54(1) 34(1) 1149.802 1140.454 0.01807319 54(1) 35(1) 1142.411 1131.527 0.07292785 54(1) 36(1) 1122.828 1109.908 0.32430351 54(1) 37(1) 1099.797 1089.072 0.19307580 54(1) 38(1) 1032.894 1019.539 0.11172879 54(1) 39(1) 1019.668 1005.514 0.31895607 54(1) 40(1) 1015.447 1003.859 0.02509278 54(1) 41(1) 954.510 945.648 0.17184478 54(1) 42(1) 888.286 879.114 0.18138369 54(1) 43(1) 882.321 876.539 0.57271922 54(1) 44(1) 870.732 865.195 0.66724129 54(1) 45(1) 822.831 817.351 0.32893972 54(1) 46(1) 760.150 755.597 0.58802318 54(1) 47(1) 664.115 664.978 0.01934108 54(1) 48(1) 611.387 610.299 0.03414085 54(1) 49(1) 485.236 485.397 0.00270359 54(1) 50(1) 445.582 442.933 0.00299127 54(1) 51(1) 425.990 423.149 0.08659490 54(1) 52(1) 423.646 423.626 0.00590081 54(1) 53(1) 374.003 377.818 0.00035546 55(1) 1(1) 3204.229 3070.543 0.02740917 55(1) 2(1) 3200.477 3063.111 0.00542573 55(1) 3(1) 3197.357 3058.475 0.04641095 55(1) 4(1) 3191.259 3056.405 0.08761924 55(1) 5(1) 3173.668 3036.521 0.04812225 55(1) 6(1) 3168.781 3040.045 0.00695361 55(1) 7(1) 3154.409 3013.894 0.06021976 55(1) 8(1) 3143.632 3021.712 0.00216856 55(1) 9(1) 3138.066 2998.536 0.03769243 55(1) 10(1) 3133.908 3011.137 0.03214376 55(1) 11(1) 3129.301 3000.217 0.01138321 55(1) 12(1) 3122.251 2998.100 0.04414229 55(1) 13(1) 3121.524 2996.221 0.04806017 55(1) 14(1) 1624.702 1584.006 0.00490787 55(1) 15(1) 1621.064 1583.619 0.00057749 55(1) 16(1) 1619.881 1577.845 0.01512167 55(1) 17(1) 1612.564 1574.068 0.00351839 55(1) 18(1) 1570.788 1538.051 0.01544519 55(1) 19(1) 1568.382 1536.016 0.00463300 55(1) 20(1) 1565.317 1531.593 0.00357405 55(1) 21(1) 1532.957 1501.816 0.06031480 55(1) 22(1) 1466.455 1433.573 0.00551703 55(1) 23(1) 1460.690 1430.953 0.00339588 55(1) 24(1) 1403.131 1372.814 0.01164609 55(1) 25(1) 1399.340 1369.667 0.00729026 55(1) 26(1) 1391.713 1359.683 0.02310742 55(1) 27(1) 1380.564 1349.711 0.00627080 55(1) 28(1) 1341.011 1313.851 0.00242355 55(1) 29(1) 1298.169 1270.604 0.00795864 55(1) 30(1) 1220.239 1199.038 0.00942522 55(1) 31(1) 1169.267 1152.354 0.00953756 55(1) 32(1) 1142.003 1114.943 0.00621265 55(1) 33(1) 1138.673 1111.663 0.00147762 55(1) 34(1) 1096.492 1082.836 0.05803866 55(1) 35(1) 1089.101 1073.668 0.07627040 55(1) 36(1) 1069.518 1052.771 0.06589389 55(1) 37(1) 1046.487 1032.021 0.00425893 55(1) 38(1) 979.585 962.372 0.00521525 55(1) 39(1) 966.359 948.741 0.04287710 55(1) 40(1) 962.138 946.845 0.00150962 55(1) 41(1) 901.201 888.782 0.02752766 55(1) 42(1) 834.976 822.128 0.96132084 55(1) 43(1) 829.012 819.530 0.10570855 55(1) 44(1) 817.423 807.839 0.12274053 55(1) 45(1) 769.522 760.173 0.38561764 55(1) 46(1) 706.840 699.326 2.03674861 55(1) 47(1) 610.805 607.840 0.00977868 55(1) 48(1) 558.077 552.862 0.03303057 55(1) 49(1) 431.926 428.548 0.00811341 55(1) 50(1) 392.272 385.756 0.01309889 55(1) 51(1) 372.680 367.341 0.00007948 55(1) 52(1) 370.336 366.618 0.00484853 55(1) 53(1) 320.694 320.161 0.00045965 55(1) 54(1) 284.377 288.812 0.00566592 56(1) 1(1) 3163.693 3030.392 0.12754478 56(1) 2(1) 3159.941 3023.013 0.03577794 56(1) 3(1) 3156.822 3019.056 0.04184734 56(1) 4(1) 3150.724 3016.490 0.18017007 56(1) 5(1) 3133.133 2996.719 0.01767941 56(1) 6(1) 3128.245 3000.232 0.09403302 56(1) 7(1) 3113.873 2974.165 0.07103739 56(1) 8(1) 3103.096 2981.946 0.00618106 56(1) 9(1) 3097.530 2958.572 0.36910309 56(1) 10(1) 3093.373 2971.396 0.03342244 56(1) 11(1) 3088.766 2960.480 0.10636962 56(1) 12(1) 3081.715 2958.135 48.54537254 56(1) 13(1) 3080.989 2956.460 1.24905225 56(1) 14(1) 1584.167 1544.625 0.06772382 56(1) 15(1) 1580.528 1543.678 0.00212235 56(1) 16(1) 1579.346 1538.076 0.03703571 56(1) 17(1) 1572.029 1534.088 0.00254242 56(1) 18(1) 1530.252 1498.152 0.01652444 56(1) 19(1) 1527.847 1496.199 0.01766490 56(1) 20(1) 1524.781 1491.729 0.00740313 56(1) 21(1) 1492.421 1461.397 0.18865611 56(1) 22(1) 1425.919 1393.409 0.00239392 56(1) 23(1) 1420.154 1390.850 0.00129075 56(1) 24(1) 1362.595 1332.542 0.00066447 56(1) 25(1) 1358.804 1329.581 0.00115693 56(1) 26(1) 1351.178 1319.837 0.00397514 56(1) 27(1) 1340.028 1309.558 0.00432153 56(1) 28(1) 1300.475 1273.722 0.03015058 56(1) 29(1) 1257.633 1230.846 0.02929294 56(1) 30(1) 1179.704 1158.842 0.63541471 56(1) 31(1) 1128.732 1112.494 0.04039236 56(1) 32(1) 1101.468 1075.384 1.77642023 56(1) 33(1) 1098.138 1071.568 0.00410784 56(1) 34(1) 1055.957 1042.971 0.11014136 56(1) 35(1) 1048.566 1033.622 0.01318188 56(1) 36(1) 1028.983 1012.474 0.05974348 56(1) 37(1) 1005.952 991.235 0.01332009 56(1) 38(1) 939.049 922.867 0.14501982 56(1) 39(1) 925.823 908.334 0.00452105 56(1) 40(1) 921.602 906.666 0.00628212 56(1) 41(1) 860.665 849.151 0.41812070 56(1) 42(1) 794.440 782.349 5.46216426 56(1) 43(1) 788.476 779.543 4.04732446 56(1) 44(1) 776.887 767.060 8.22176804 56(1) 45(1) 728.986 720.586 0.18528675 56(1) 46(1) 666.305 659.439 0.07585370 56(1) 47(1) 570.270 567.545 0.02832708 56(1) 48(1) 517.542 513.317 0.03414915 56(1) 49(1) 391.390 388.102 0.00927427 56(1) 50(1) 351.736 345.342 0.07286788 56(1) 51(1) 332.144 327.959 0.01302950 56(1) 52(1) 329.801 326.587 0.06279793 56(1) 53(1) 280.158 280.376 0.00115190 56(1) 54(1) 243.842 250.031 0.00336434 56(1) 55(1) 190.532 192.071 0.00418900 57(1) 1(1) 3143.171 3004.926 0.08828984 57(1) 2(1) 3139.419 2997.668 0.03762845 57(1) 3(1) 3136.300 2992.869 0.03684059 57(1) 4(1) 3130.202 2990.855 0.02525237 57(1) 5(1) 3112.611 2971.181 0.06052753 57(1) 6(1) 3107.723 2974.795 0.14350267 57(1) 7(1) 3093.351 2948.501 0.12082136 57(1) 8(1) 3082.574 2956.337 4.39604240 57(1) 9(1) 3077.008 2932.892 0.01140359 57(1) 10(1) 3072.851 2945.662 0.12378527 57(1) 11(1) 3068.243 2934.865 0.02528024 57(1) 12(1) 3061.193 2932.909 0.74175969 57(1) 13(1) 3060.467 2931.026 0.42457200 57(1) 14(1) 1563.645 1518.471 0.02214496 57(1) 15(1) 1560.006 1518.218 0.00188692 57(1) 16(1) 1558.824 1512.591 0.00801678 57(1) 17(1) 1551.507 1508.799 0.00293274 57(1) 18(1) 1509.730 1472.680 0.00075644 57(1) 19(1) 1507.324 1470.609 0.00451710 57(1) 20(1) 1504.259 1465.934 0.10634075 57(1) 21(1) 1471.899 1435.984 0.04662041 57(1) 22(1) 1405.397 1368.088 0.00236370 57(1) 23(1) 1399.632 1365.458 0.00410369 57(1) 24(1) 1342.073 1307.250 0.00234289 57(1) 25(1) 1338.282 1304.243 0.00982825 57(1) 26(1) 1330.655 1294.185 0.00829811 57(1) 27(1) 1319.506 1284.029 0.00863822 57(1) 28(1) 1279.953 1247.933 0.01111333 57(1) 29(1) 1237.111 1205.288 0.01394053 57(1) 30(1) 1159.182 1133.609 0.03610452 57(1) 31(1) 1108.210 1086.853 0.02461523 57(1) 32(1) 1080.946 1049.561 0.00629246 57(1) 33(1) 1077.616 1046.166 0.01496542 57(1) 34(1) 1035.435 1017.177 0.02034116 57(1) 35(1) 1028.044 1008.164 4.77051908 57(1) 36(1) 1008.461 986.866 0.01439389 57(1) 37(1) 985.429 966.731 0.01692678 57(1) 38(1) 918.527 896.874 0.01277691 57(1) 39(1) 905.301 883.377 0.00760031 57(1) 40(1) 901.080 880.985 0.02439101 57(1) 41(1) 840.143 823.656 0.14613656 57(1) 42(1) 773.918 756.664 1.11073869 57(1) 43(1) 767.954 753.795 0.01351306 57(1) 44(1) 756.365 741.361 0.56074195 57(1) 45(1) 708.464 695.691 8.06440168 57(1) 46(1) 645.782 632.443 0.41661272 57(1) 47(1) 549.748 541.359 0.00443306 57(1) 48(1) 497.020 488.433 1.16236457 57(1) 49(1) 370.868 362.573 0.02293506 57(1) 50(1) 331.214 320.067 0.18909215 57(1) 51(1) 311.622 301.928 0.00127144 57(1) 52(1) 309.279 301.252 0.04703790 57(1) 53(1) 259.636 254.933 0.00161095 57(1) 54(1) 223.320 223.290 0.00154098 57(1) 55(1) 170.010 166.035 0.00118097 57(1) 56(1) 129.474 125.983 0.00065364 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) DS(harm) DS(anharm) 1(1) 3088.695 2965.946 36.65080175 45.99728017 2(1) 3084.943 2951.293 24.68552773 57.10712878 3(1) 3081.824 2958.259 23.89942428 26.92262241 4(1) 3075.725 2943.422 42.19921185 48.35946998 5(1) 3058.135 2912.935 63.26310857 61.59711211 6(1) 3053.247 2923.311 62.12689377 73.23762559 7(1) 3038.875 2894.224 9.75639788 5.00843394 8(1) 3028.098 2902.231 18.43371253 20.04621442 9(1) 3022.532 2868.522 52.84702440 44.44518178 10(1) 3018.375 2894.567 31.84659024 41.40022055 11(1) 3013.767 2827.613 29.74069064 45.94055448 12(1) 3006.717 2869.910 40.66770761 12.92567475 13(1) 3005.990 2863.862 8.26771437 9.57662374 14(1) 1509.169 1467.116 15.60005867 13.51151522 15(1) 1505.530 1476.479 5.04334098 2.40323636 16(1) 1504.347 1455.531 14.05899830 1.77840718 17(1) 1497.030 1458.230 13.88646665 12.36392792 18(1) 1455.254 1424.653 25.93972213 11.83971310 19(1) 1452.848 1417.812 9.80507747 8.33674342 20(1) 1449.783 1415.824 22.84945379 7.53281112 21(1) 1417.423 1386.143 3.28089203 3.84015724 22(1) 1350.921 1317.927 3.12740523 2.97037155 23(1) 1345.156 1315.165 4.73702031 4.47239028 24(1) 1287.597 1257.218 2.72076042 0.99572661 25(1) 1283.806 1254.236 24.21430588 6.90923558 26(1) 1276.179 1244.356 14.85204409 13.10137587 27(1) 1265.030 1233.965 4.55438553 4.36160835 28(1) 1225.477 1198.049 1.25208637 0.74996373 29(1) 1182.635 1154.133 12.09692159 9.62032326 30(1) 1104.705 1083.396 172.54488368 65.65963089 31(1) 1053.733 1036.691 44.32669752 37.02718762 32(1) 1026.470 1003.360 133.91698394 85.09290375 33(1) 1023.139 996.200 19.31238124 42.57893398 34(1) 980.958 966.259 25.23775873 19.45179273 35(1) 973.567 950.830 13.48718251 3.60209190 36(1) 953.984 936.267 4.83584498 3.64646618 37(1) 930.953 916.384 5.09416423 3.69806462 38(1) 864.051 846.843 88.57760555 125.67383173 39(1) 850.825 833.130 67.20427436 125.47455335 40(1) 846.604 831.203 448.72428055 286.38028034 41(1) 785.667 773.253 433.61596095 343.98340767 42(1) 719.442 706.731 56.63568021 101.46117705 43(1) 713.478 703.652 173.25171244 115.55528374 44(1) 701.889 689.368 359.44406061 98.94550108 45(1) 653.988 644.579 57.48550634 53.84596372 46(1) 591.306 583.034 24.34417488 15.21179373 47(1) 495.272 492.135 17.24963214 10.74241604 48(1) 442.543 437.524 177.77105203 174.71278788 49(1) 316.392 312.814 88.75418051 86.82364636 50(1) 276.738 267.943 37.25914356 20.66441047 51(1) 257.146 285.316 6.21903765 70.28227768 52(1) 254.803 249.596 81.18105199 58.00849040 53(1) 205.160 206.451 61.52171448 53.24343495 54(1) 168.843 155.003 35.22743433 28.53935261 55(1) 115.534 114.326 13.72080359 6.32449623 56(1) 74.998 67.736 36.97018739 8.54664233 57(1) 54.476 46.072 4.65635747 13.17380817 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 6177.390 5853.554 0.17893068 2(2) 6169.886 5802.911 0.32681028 3(2) 6163.647 5807.544 0.30137983 4(2) 6151.451 5810.185 0.35092329 5(2) 6116.269 5843.662 0.00885133 6(2) 6106.494 5785.971 0.32363268 7(2) 6077.750 5668.548 0.22434687 8(2) 6056.196 5738.018 0.29002996 9(2) 6045.063 5729.338 0.00562621 10(2) 6036.749 5746.148 0.10822283 11(2) 6027.535 5700.697 0.35013889 12(2) 6013.434 5767.499 0.03652300 13(2) 6011.981 5758.757 0.05179934 14(2) 3018.337 2950.573 7.56748355 15(2) 3011.060 2940.905 5.97853301 16(2) 3008.695 2936.006 9.39695391 17(2) 2994.061 2921.059 24.75574794 18(2) 2910.508 2841.755 0.24342769 19(2) 2905.697 2828.134 2.00767807 20(2) 2899.566 2818.673 0.90569216 21(2) 2834.845 2743.750 2.94873200 22(2) 2701.842 2615.904 0.38278373 23(2) 2690.312 2629.125 0.16449070 24(2) 2575.194 2511.125 0.01738818 25(2) 2567.611 2504.335 0.05057292 26(2) 2552.359 2479.874 0.00487345 27(2) 2530.060 2461.875 0.06278633 28(2) 2450.953 2393.828 0.09283234 29(2) 2365.270 2304.155 0.01502925 30(2) 2209.411 2164.446 0.11707352 31(2) 2107.467 2072.863 0.07451960 32(2) 2052.939 1995.229 0.02088382 33(2) 2046.279 1987.958 0.00538353 34(2) 1961.917 1932.813 0.13407531 35(2) 1947.135 1914.396 0.12879807 36(2) 1907.969 1872.316 0.00008157 37(2) 1861.907 1832.955 0.02063507 38(2) 1728.102 1692.098 0.08887418 39(2) 1701.650 1664.210 0.02241524 40(2) 1693.207 1660.692 0.20935863 41(2) 1571.334 1544.323 0.44521909 42(2) 1438.884 1408.564 2.37499756 43(2) 1426.955 1404.074 1.16031550 44(2) 1403.777 1383.343 0.41474037 45(2) 1307.976 1288.179 0.82593354 46(2) 1182.613 1164.804 0.53467611 47(2) 990.543 984.678 0.22823863 48(2) 885.087 874.629 0.91527591 49(2) 632.784 625.068 0.65861947 50(2) 553.476 537.742 0.05072826 51(2) 514.292 499.780 0.58599521 52(2) 509.605 500.081 0.01711164 53(2) 410.319 409.245 0.10338456 54(2) 337.687 347.030 0.08502816 55(2) 231.068 231.386 0.16914644 56(2) 149.996 150.973 0.04510118 57(2) 108.952 99.375 0.06585474 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6173.638 5901.298 0.00057636 3(1) 1(1) 6170.519 5897.379 0.00134428 3(1) 2(1) 6166.766 5887.301 0.01973189 4(1) 1(1) 6164.420 5868.117 0.16265679 4(1) 2(1) 6160.668 5887.853 0.00078154 4(1) 3(1) 6157.549 5883.479 0.00240896 5(1) 1(1) 6146.830 5875.621 0.00021682 5(1) 2(1) 6143.077 5861.689 0.02187079 5(1) 3(1) 6139.958 5853.582 0.04104563 5(1) 4(1) 6133.860 5861.789 0.00027893 6(1) 1(1) 6141.942 5879.218 0.00012556 6(1) 2(1) 6138.190 5869.764 0.00325014 6(1) 3(1) 6135.070 5862.174 0.00628330 6(1) 4(1) 6128.972 5865.396 0.00006775 6(1) 5(1) 6111.381 5776.780 0.20387316 7(1) 1(1) 6127.570 5840.890 0.06206942 7(1) 2(1) 6123.818 5845.458 0.00005613 7(1) 3(1) 6120.699 5841.275 0.00022586 7(1) 4(1) 6114.601 5832.082 0.03833768 7(1) 5(1) 6097.010 5819.094 0.00117899 7(1) 6(1) 6092.122 5822.663 0.00120388 8(1) 1(1) 6116.793 5860.905 0.00000116 8(1) 2(1) 6113.041 5853.009 0.00046981 8(1) 3(1) 6109.921 5789.408 0.15898338 8(1) 4(1) 6103.823 5846.993 0.00020674 8(1) 5(1) 6086.232 5818.894 0.06173208 8(1) 6(1) 6081.345 5817.583 0.05943563 8(1) 7(1) 6066.973 5804.444 0.00024935 9(1) 1(1) 6111.227 5781.545 0.02618706 9(1) 2(1) 6107.474 5829.990 0.00117069 9(1) 3(1) 6104.355 5825.657 0.00049267 9(1) 4(1) 6098.257 5739.775 0.12348519 9(1) 5(1) 6080.666 5803.825 0.00104083 9(1) 6(1) 6075.778 5807.407 0.00048793 9(1) 7(1) 6061.407 5776.312 0.02446901 9(1) 8(1) 6050.629 5789.064 0.00076674 10(1) 1(1) 6107.070 5849.948 0.00012679 10(1) 2(1) 6103.317 5808.823 0.09532406 10(1) 3(1) 6100.198 5838.053 0.00460241 10(1) 4(1) 6094.100 5836.159 0.00078931 10(1) 5(1) 6076.509 5800.731 0.10357689 10(1) 6(1) 6071.621 5801.094 0.07023410 10(1) 7(1) 6057.250 5792.790 0.00793941 10(1) 8(1) 6046.472 5801.504 0.00242417 10(1) 9(1) 6040.906 5778.127 0.00010405 11(1) 1(1) 6102.462 5839.254 0.00007154 11(1) 2(1) 6098.710 5825.736 0.03048233 11(1) 3(1) 6095.591 5826.667 0.00919863 11(1) 4(1) 6089.493 5825.416 0.00019245 11(1) 5(1) 6071.902 5762.741 0.07207245 11(1) 6(1) 6067.014 5780.496 0.18801342 11(1) 7(1) 6052.642 5782.481 0.00031710 11(1) 8(1) 6041.865 5788.907 0.01625488 11(1) 9(1) 6036.299 5767.443 0.00017914 11(1) 10(1) 6032.142 5740.354 0.12099890 12(1) 1(1) 6095.412 5833.683 0.00388626 12(1) 2(1) 6091.660 5829.282 0.00272619 12(1) 3(1) 6088.540 5823.191 0.01952734 12(1) 4(1) 6082.442 5821.502 0.01703756 12(1) 5(1) 6064.851 5787.296 0.08420521 12(1) 6(1) 6059.964 5801.973 0.02748365 12(1) 7(1) 6045.592 5721.433 0.16903939 12(1) 8(1) 6034.815 5786.901 0.00275747 12(1) 9(1) 6029.248 5764.614 0.01702015 12(1) 10(1) 6025.091 5776.680 0.00219541 12(1) 11(1) 6020.484 5749.273 0.05076824 13(1) 1(1) 6094.685 5832.338 0.00264022 13(1) 2(1) 6090.933 5827.032 0.00601256 13(1) 3(1) 6087.814 5820.984 0.00881939 13(1) 4(1) 6081.716 5820.202 0.00971617 13(1) 5(1) 6064.125 5781.880 0.10085326 13(1) 6(1) 6059.237 5799.383 0.03868939 13(1) 7(1) 6044.866 5731.674 0.14845404 13(1) 8(1) 6034.088 5784.407 0.00082944 13(1) 9(1) 6028.522 5762.934 0.01237953 13(1) 10(1) 6024.365 5772.055 0.01786176 13(1) 11(1) 6019.758 5741.429 0.05631382 13(1) 12(1) 6012.707 5698.610 0.01855918 14(1) 1(1) 4597.864 4416.488 0.16496306 14(1) 2(1) 4594.111 4415.953 0.00098879 14(1) 3(1) 4590.992 4411.516 0.00013732 14(1) 4(1) 4584.894 4399.943 0.13508573 14(1) 5(1) 4567.303 4389.523 0.00100953 14(1) 6(1) 4562.415 4393.158 0.00115331 14(1) 7(1) 4548.044 4368.273 0.02836633 14(1) 8(1) 4537.266 4374.915 0.00025931 14(1) 9(1) 4531.700 4334.777 0.15757197 14(1) 10(1) 4527.543 4364.442 0.00147552 14(1) 11(1) 4522.936 4354.383 0.00047042 14(1) 12(1) 4515.885 4350.697 0.00283590 14(1) 13(1) 4515.159 4348.412 0.00414237 15(1) 1(1) 4594.225 4422.300 0.00705627 15(1) 2(1) 4590.473 4414.950 0.01186120 15(1) 3(1) 4587.354 4410.310 0.01125096 15(1) 4(1) 4581.255 4408.757 0.01558967 15(1) 5(1) 4563.665 4381.410 0.12803015 15(1) 6(1) 4558.777 4392.301 0.16454247 15(1) 7(1) 4544.405 4366.276 0.00270446 15(1) 8(1) 4533.628 4375.755 0.01784405 15(1) 9(1) 4528.062 4351.666 0.01114203 15(1) 10(1) 4523.905 4361.562 0.04922321 15(1) 11(1) 4519.297 4341.677 0.12153367 15(1) 12(1) 4512.247 4345.650 0.00791797 15(1) 13(1) 4511.520 4342.446 0.01579336 15(1) 14(1) 3014.699 2935.407 14.14617617 16(1) 1(1) 4593.042 4408.869 0.13669727 16(1) 2(1) 4589.290 4409.907 0.00180689 16(1) 3(1) 4586.171 4405.432 0.00143069 16(1) 4(1) 4580.073 4396.393 0.23836942 16(1) 5(1) 4562.482 4383.213 0.00761705 16(1) 6(1) 4557.594 4387.098 0.00762326 16(1) 7(1) 4543.223 4359.686 0.02863230 16(1) 8(1) 4532.445 4368.935 0.00163051 16(1) 9(1) 4526.879 4328.066 0.16690962 16(1) 10(1) 4522.722 4359.048 0.00122084 16(1) 11(1) 4518.115 4348.317 0.00499908 16(1) 12(1) 4511.064 4343.616 0.00711323 16(1) 13(1) 4510.338 4344.194 0.00159007 16(1) 14(1) 3013.516 2922.899 6.71817479 16(1) 15(1) 3009.877 2927.226 13.58885043 17(1) 1(1) 4585.725 4413.124 0.00018836 17(1) 2(1) 4581.973 4405.554 0.00355832 17(1) 3(1) 4578.854 4400.893 0.00494935 17(1) 4(1) 4572.756 4399.280 0.00032435 17(1) 5(1) 4555.165 4371.497 0.11408640 17(1) 6(1) 4550.277 4379.614 0.19135406 17(1) 7(1) 4535.905 4356.595 0.00067500 17(1) 8(1) 4525.128 4365.254 0.03969231 17(1) 9(1) 4519.562 4341.389 0.00024355 17(1) 10(1) 4515.405 4354.112 0.08948082 17(1) 11(1) 4510.798 4333.845 0.21394781 17(1) 12(1) 4503.747 4335.672 0.14233003 17(1) 13(1) 4503.021 4332.091 0.19047575 17(1) 14(1) 3006.199 2925.005 70.67058546 17(1) 15(1) 3002.560 2980.310 14.20354899 17(1) 16(1) 3001.378 2917.991 11.10248792 18(1) 1(1) 4543.949 4376.324 0.00042577 18(1) 2(1) 4540.197 4367.155 0.04207642 18(1) 3(1) 4537.078 4359.591 0.08284777 18(1) 4(1) 4530.980 4362.911 0.00227837 18(1) 5(1) 4513.389 4343.201 0.00094686 18(1) 6(1) 4508.501 4346.833 0.00612936 18(1) 7(1) 4494.129 4311.382 0.14870164 18(1) 8(1) 4483.352 4329.735 0.06948637 18(1) 9(1) 4477.786 4305.067 0.00367831 18(1) 10(1) 4473.629 4318.298 0.01255697 18(1) 11(1) 4469.021 4306.931 0.00071326 18(1) 12(1) 4461.971 4307.531 0.07599573 18(1) 13(1) 4461.245 4305.042 0.01764836 18(1) 14(1) 2964.423 2890.608 0.01126323 18(1) 15(1) 2960.784 2889.446 0.44234643 18(1) 16(1) 2959.602 2884.554 0.07130089 18(1) 17(1) 2952.285 2880.652 0.01956665 19(1) 1(1) 4541.543 4374.749 0.00016960 19(1) 2(1) 4537.791 4365.317 0.04100241 19(1) 3(1) 4534.672 4352.612 0.13588965 19(1) 4(1) 4528.574 4361.039 0.00102907 19(1) 5(1) 4510.983 4340.711 0.03205218 19(1) 6(1) 4506.095 4344.492 0.01133482 19(1) 7(1) 4491.723 4315.088 0.05599313 19(1) 8(1) 4480.946 4328.246 0.16133405 19(1) 9(1) 4475.380 4303.131 0.00121446 19(1) 10(1) 4471.223 4316.223 0.02330760 19(1) 11(1) 4466.616 4304.906 0.06137562 19(1) 12(1) 4459.565 4303.603 0.00758300 19(1) 13(1) 4458.839 4301.452 0.04121417 19(1) 14(1) 2962.017 2888.817 0.01324427 19(1) 15(1) 2958.378 2886.042 1.33448401 19(1) 16(1) 2957.196 2882.703 0.09124116 19(1) 17(1) 2949.879 2877.716 0.46856647 19(1) 18(1) 2908.102 2828.995 1.23616448 20(1) 1(1) 4538.478 4370.036 0.00017103 20(1) 2(1) 4534.726 4352.487 0.15633379 20(1) 3(1) 4531.607 4358.293 0.01871248 20(1) 4(1) 4525.509 4356.497 0.00065219 20(1) 5(1) 4507.918 4336.587 0.00986110 20(1) 6(1) 4503.030 4340.209 0.00580414 20(1) 7(1) 4488.658 4308.840 0.07483493 20(1) 8(1) 4477.881 4322.089 0.00149166 20(1) 9(1) 4472.315 4298.675 0.00455849 20(1) 10(1) 4468.158 4312.635 0.11078573 20(1) 11(1) 4463.550 4299.923 0.05515670 20(1) 12(1) 4456.500 4299.760 0.01649933 20(1) 13(1) 4455.774 4297.466 0.03336826 20(1) 14(1) 2958.952 2884.170 0.01722538 20(1) 15(1) 2955.313 2882.442 0.61229986 20(1) 16(1) 2954.131 2878.176 0.16423627 20(1) 17(1) 2946.814 2873.868 0.16736916 20(1) 18(1) 2905.037 2826.846 1.78995726 20(1) 19(1) 2902.632 2829.521 1.52034960 21(1) 1(1) 4506.118 4334.933 0.25842976 21(1) 2(1) 4502.365 4333.496 0.00097243 21(1) 3(1) 4499.246 4329.021 0.00097311 21(1) 4(1) 4493.148 4321.736 0.28682167 21(1) 5(1) 4475.557 4307.095 0.00022951 21(1) 6(1) 4470.669 4310.670 0.00035051 21(1) 7(1) 4456.298 4284.106 0.13816359 21(1) 8(1) 4445.521 4292.372 0.00092212 21(1) 9(1) 4439.954 4249.127 0.35650247 21(1) 10(1) 4435.797 4281.530 0.00304295 21(1) 11(1) 4431.190 4270.729 0.00074165 21(1) 12(1) 4424.139 4268.480 0.04421374 21(1) 13(1) 4423.413 4266.611 0.03369180 21(1) 14(1) 2926.591 2850.367 0.76199172 21(1) 15(1) 2922.953 2854.004 0.04132076 21(1) 16(1) 2921.770 2843.916 0.80561322 21(1) 17(1) 2914.453 2844.570 0.00074111 21(1) 18(1) 2872.677 2808.140 0.03989662 21(1) 19(1) 2870.271 2806.355 0.01053803 21(1) 20(1) 2867.206 2801.566 0.02069076 22(1) 1(1) 4439.616 4272.619 0.00011140 22(1) 2(1) 4435.864 4264.325 0.00524027 22(1) 3(1) 4432.745 4259.845 0.00612210 22(1) 4(1) 4426.647 4258.777 0.00015794 22(1) 5(1) 4409.056 4237.703 0.02242056 22(1) 6(1) 4404.168 4242.966 0.00173091 22(1) 7(1) 4389.796 4216.119 0.00063322 22(1) 8(1) 4379.019 4224.050 0.00987738 22(1) 9(1) 4373.453 4200.830 0.00066427 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2(1) 4058.510 3905.294 0.00384067 35(1) 3(1) 4055.391 3900.827 0.00033787 35(1) 4(1) 4049.293 3897.307 0.06139392 35(1) 5(1) 4031.702 3878.878 0.00268059 35(1) 6(1) 4026.814 3882.451 0.00058546 35(1) 7(1) 4012.443 3854.210 0.14684660 35(1) 8(1) 4001.665 3864.124 0.00334585 35(1) 9(1) 3996.099 3839.824 0.10406390 35(1) 10(1) 3991.942 3853.376 0.00443419 35(1) 11(1) 3987.335 3842.493 0.00210750 35(1) 12(1) 3980.284 3838.442 0.11483445 35(1) 13(1) 3979.558 3836.862 0.12435987 35(1) 14(1) 2482.736 2424.274 0.06675239 35(1) 15(1) 2479.097 2425.901 0.00233826 35(1) 16(1) 2477.915 2418.164 0.05495538 35(1) 17(1) 2470.598 2416.337 0.00129291 35(1) 18(1) 2428.822 2379.640 0.09219693 35(1) 19(1) 2426.416 2377.913 0.03329727 35(1) 20(1) 2423.351 2373.277 0.04078690 35(1) 21(1) 2390.990 2341.496 0.10610829 35(1) 22(1) 2324.489 2275.725 0.00789532 35(1) 23(1) 2318.723 2273.198 0.01074932 35(1) 24(1) 2261.164 2214.970 0.00370471 35(1) 25(1) 2257.373 2211.639 0.01046633 35(1) 26(1) 2249.747 2198.504 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0.00124084 37(1) 7(1) 3969.828 3814.531 0.00803957 37(1) 8(1) 3959.051 3820.278 0.05890979 37(1) 9(1) 3953.485 3799.206 0.00282107 37(1) 10(1) 3949.328 3810.026 0.16547471 37(1) 11(1) 3944.721 3799.390 0.03796135 37(1) 12(1) 3937.670 3798.122 0.02407950 37(1) 13(1) 3936.944 3796.030 0.07710352 37(1) 14(1) 2440.122 2384.905 0.00565917 37(1) 15(1) 2436.483 2380.705 0.01040228 37(1) 16(1) 2435.301 2378.708 0.00163794 37(1) 17(1) 2427.984 2371.855 0.08952250 37(1) 18(1) 2386.207 2338.296 0.00618268 37(1) 19(1) 2383.802 2335.664 0.00586206 37(1) 20(1) 2380.737 2331.600 0.01073835 37(1) 21(1) 2348.376 2302.470 0.00178173 37(1) 22(1) 2281.875 2234.095 0.07289503 37(1) 23(1) 2276.109 2231.617 0.00427441 37(1) 24(1) 2218.550 2171.589 0.20119909 37(1) 25(1) 2214.759 2168.984 0.02687661 37(1) 26(1) 2207.133 2160.588 0.01469184 37(1) 27(1) 2195.983 2150.270 0.00144944 37(1) 28(1) 2156.430 2112.136 0.23027512 37(1) 29(1) 2113.588 2069.095 0.03240299 37(1) 30(1) 2035.659 2000.040 0.01909731 37(1) 31(1) 1984.687 1953.857 0.22190542 37(1) 32(1) 1957.423 1915.997 0.00715054 37(1) 33(1) 1954.093 1912.069 0.00129640 37(1) 34(1) 1911.912 1883.634 0.02244930 37(1) 35(1) 1904.521 1874.393 0.00943385 37(1) 36(1) 1884.938 1853.810 0.16326871 38(1) 1(1) 3952.746 3801.443 0.00370109 38(1) 2(1) 3948.994 3794.224 0.00845521 38(1) 3(1) 3945.875 3789.445 0.01159605 38(1) 4(1) 3939.776 3787.548 0.00177380 38(1) 5(1) 3922.186 3767.710 0.00591284 38(1) 6(1) 3917.298 3770.851 0.02041462 38(1) 7(1) 3902.926 3744.894 0.02467603 38(1) 8(1) 3892.149 3752.469 0.10710693 38(1) 9(1) 3886.583 3729.634 0.00694726 38(1) 10(1) 3882.426 3741.872 0.07649180 38(1) 11(1) 3877.818 3730.806 0.02922197 38(1) 12(1) 3870.768 3728.902 0.03153262 38(1) 13(1) 3870.042 3726.965 0.05369339 38(1) 14(1) 2373.220 2315.264 0.00922823 38(1) 15(1) 2369.581 2312.672 0.05962565 38(1) 16(1) 2368.398 2309.034 0.00486898 38(1) 17(1) 2361.081 2302.416 0.00191044 38(1) 18(1) 2319.305 2268.690 0.00058187 38(1) 19(1) 2316.899 2265.982 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3889.700 3731.301 0.00140539 39(1) 8(1) 3878.923 3739.947 0.01563162 39(1) 9(1) 3873.357 3716.001 0.00222010 39(1) 10(1) 3869.200 3728.220 0.01605453 39(1) 11(1) 3864.592 3718.055 0.01641614 39(1) 12(1) 3857.542 3715.925 0.00557746 39(1) 13(1) 3856.815 3714.135 0.00717036 39(1) 14(1) 2359.994 2301.791 0.00112292 39(1) 15(1) 2356.355 2300.912 0.03325489 39(1) 16(1) 2355.172 2295.229 0.00114612 39(1) 17(1) 2347.855 2290.313 0.07184245 39(1) 18(1) 2306.079 2255.223 0.01235148 39(1) 19(1) 2303.673 2252.877 0.03924140 39(1) 20(1) 2300.608 2248.814 0.02716231 39(1) 21(1) 2268.248 2219.264 0.00112334 39(1) 22(1) 2201.746 2148.833 0.03786880 39(1) 23(1) 2195.981 2146.266 0.09932372 39(1) 24(1) 2138.422 2089.036 0.04128757 39(1) 25(1) 2134.631 2085.339 0.00630507 39(1) 26(1) 2127.004 2077.372 0.00587385 39(1) 27(1) 2115.855 2067.027 0.00096231 39(1) 28(1) 2076.302 2029.342 0.00536649 39(1) 29(1) 2033.460 1986.414 0.15476975 39(1) 30(1) 1955.530 1915.410 0.13005142 39(1) 31(1) 1904.558 1869.117 0.04455895 39(1) 32(1) 1877.295 1832.087 0.03460877 39(1) 33(1) 1873.964 1825.832 0.10758390 39(1) 34(1) 1831.783 1800.270 0.00459521 39(1) 35(1) 1824.392 1791.047 0.00566832 39(1) 36(1) 1804.809 1768.045 0.01840272 39(1) 37(1) 1781.778 1748.422 0.01330223 39(1) 38(1) 1714.876 1678.308 0.05683602 40(1) 1(1) 3935.299 3785.905 0.01654245 40(1) 2(1) 3931.546 3777.265 0.08291258 40(1) 3(1) 3928.427 3772.045 0.04601380 40(1) 4(1) 3922.329 3771.860 0.00826951 40(1) 5(1) 3904.738 3752.131 0.03498118 40(1) 6(1) 3899.851 3755.719 0.08000489 40(1) 7(1) 3885.479 3729.494 0.00454311 40(1) 8(1) 3874.702 3736.456 0.11214518 40(1) 9(1) 3869.135 3713.990 0.01616731 40(1) 10(1) 3864.978 3726.118 0.04231308 40(1) 11(1) 3860.371 3715.842 0.05062840 40(1) 12(1) 3853.320 3713.630 0.00861207 40(1) 13(1) 3852.594 3711.742 0.01577110 40(1) 14(1) 2355.772 2299.935 0.00378039 40(1) 15(1) 2352.134 2299.354 0.01279582 40(1) 16(1) 2350.951 2293.619 0.01522395 40(1) 17(1) 2343.634 2289.364 0.00764805 40(1) 18(1) 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0.03504858 41(1) 4(1) 3861.392 3714.147 0.01187651 41(1) 5(1) 3843.801 3693.960 0.03911497 41(1) 6(1) 3838.914 3697.612 0.01502215 41(1) 7(1) 3824.542 3671.290 0.00159250 41(1) 8(1) 3813.765 3678.864 0.04249767 41(1) 9(1) 3808.199 3656.188 0.00830318 41(1) 10(1) 3804.041 3668.471 0.14938139 41(1) 11(1) 3799.434 3657.677 0.01037915 41(1) 12(1) 3792.384 3655.516 0.02747229 41(1) 13(1) 3791.657 3653.633 0.02574084 41(1) 14(1) 2294.835 2242.085 0.00257101 41(1) 15(1) 2291.197 2241.066 0.00555290 41(1) 16(1) 2290.014 2235.746 0.00594791 41(1) 17(1) 2282.697 2231.361 0.00066549 41(1) 18(1) 2240.921 2194.961 0.05111128 41(1) 19(1) 2238.515 2193.536 0.09190828 41(1) 20(1) 2235.450 2188.391 0.03988316 41(1) 21(1) 2203.090 2159.397 0.00699403 41(1) 22(1) 2136.588 2090.995 0.03152770 41(1) 23(1) 2130.823 2088.465 0.03318630 41(1) 24(1) 2073.264 2031.140 0.01779665 41(1) 25(1) 2069.473 2028.581 0.05081078 41(1) 26(1) 2061.846 2017.305 0.06868784 41(1) 27(1) 2050.697 2007.101 0.00270167 41(1) 28(1) 2011.144 1970.404 0.02971221 41(1) 29(1) 1968.302 1927.674 0.16827614 41(1) 30(1) 1890.372 1856.984 0.11390644 41(1) 31(1) 1839.400 1810.084 0.06054361 41(1) 32(1) 1812.136 1773.090 0.01351798 41(1) 33(1) 1808.806 1769.152 0.03989363 41(1) 34(1) 1766.625 1740.489 0.06153487 41(1) 35(1) 1759.234 1731.252 0.00500565 41(1) 36(1) 1739.651 1710.151 0.00909742 41(1) 37(1) 1716.620 1689.627 0.07937610 41(1) 38(1) 1649.718 1619.693 0.07722611 41(1) 39(1) 1636.492 1605.622 0.09049511 41(1) 40(1) 1632.271 1601.886 0.42330731 42(1) 1(1) 3808.137 3661.323 0.00409888 42(1) 2(1) 3804.385 3652.650 0.01936409 42(1) 3(1) 3801.266 3646.241 0.07915877 42(1) 4(1) 3795.168 3647.461 0.00476510 42(1) 5(1) 3777.577 3627.112 0.05911507 42(1) 6(1) 3772.689 3630.811 0.00834811 42(1) 7(1) 3758.317 3604.769 0.00938091 42(1) 8(1) 3747.540 3613.140 0.09456338 42(1) 9(1) 3741.974 3589.507 0.00356452 42(1) 10(1) 3737.817 3601.952 0.01402087 42(1) 11(1) 3733.209 3591.101 0.01142937 42(1) 12(1) 3726.159 3589.081 0.05085294 42(1) 13(1) 3725.433 3587.253 0.00974587 42(1) 14(1) 2228.611 2175.168 0.00216758 42(1) 15(1) 2224.972 2174.391 0.01498806 42(1) 16(1) 2223.790 2169.076 0.00476248 42(1) 17(1) 2216.473 2164.765 0.00580046 42(1) 18(1) 2174.696 2129.220 0.21746987 42(1) 19(1) 2172.291 2130.097 0.06443101 42(1) 20(1) 2169.225 2122.095 0.05242576 42(1) 21(1) 2136.865 2092.657 0.00520296 42(1) 22(1) 2070.363 2024.315 0.03328653 42(1) 23(1) 2064.598 2021.855 0.01233850 42(1) 24(1) 2007.039 1963.414 0.02205610 42(1) 25(1) 2003.248 1959.325 0.17376835 42(1) 26(1) 1995.622 1950.386 0.13990991 42(1) 27(1) 1984.472 1940.407 0.01923564 42(1) 28(1) 1944.919 1903.994 0.03398811 42(1) 29(1) 1902.077 1860.761 0.50688437 42(1) 30(1) 1824.148 1790.307 0.11583321 42(1) 31(1) 1773.176 1743.676 0.11685896 42(1) 32(1) 1745.912 1706.381 0.02307530 42(1) 33(1) 1742.582 1702.528 0.11096299 42(1) 34(1) 1700.401 1674.198 0.01733772 42(1) 35(1) 1693.010 1664.464 0.00555449 42(1) 36(1) 1673.427 1643.476 0.00640195 42(1) 37(1) 1650.396 1623.210 0.12404569 42(1) 38(1) 1583.493 1553.354 0.03848569 42(1) 39(1) 1570.267 1539.118 0.00835031 42(1) 40(1) 1566.046 1537.065 0.21432448 42(1) 41(1) 1505.109 1479.645 3.54166668 43(1) 1(1) 3802.173 3657.599 0.07696390 43(1) 2(1) 3798.420 3650.276 0.04946787 43(1) 3(1) 3795.301 3646.563 0.00136216 43(1) 4(1) 3789.203 3643.939 0.03477422 43(1) 5(1) 3771.612 3624.580 0.00997025 43(1) 6(1) 3766.724 3628.117 0.00638685 43(1) 7(1) 3752.353 3598.654 0.02800770 43(1) 8(1) 3741.575 3609.797 0.00372416 43(1) 9(1) 3736.009 3586.157 0.01166196 43(1) 10(1) 3731.852 3597.895 0.05797631 43(1) 11(1) 3727.245 3588.035 0.01843873 43(1) 12(1) 3720.194 3584.688 0.06945723 43(1) 13(1) 3719.468 3583.089 0.06604664 43(1) 14(1) 2222.646 2171.601 0.03475999 43(1) 15(1) 2219.008 2171.675 0.01603093 43(1) 16(1) 2217.825 2165.587 0.01741086 43(1) 17(1) 2210.508 2161.898 0.00184365 43(1) 18(1) 2168.732 2128.129 0.13874296 43(1) 19(1) 2166.326 2124.877 0.05387552 43(1) 20(1) 2163.261 2119.548 0.06052141 43(1) 21(1) 2130.900 2089.934 0.06015766 43(1) 22(1) 2064.399 2021.490 0.00675391 43(1) 23(1) 2058.634 2018.856 0.00685156 43(1) 24(1) 2001.075 1960.801 0.02763712 43(1) 25(1) 1997.283 1957.323 0.01911703 43(1) 26(1) 1989.657 1947.711 0.17453421 43(1) 27(1) 1978.508 1936.690 0.05440569 43(1) 28(1) 1938.954 1901.615 0.02890463 43(1) 29(1) 1896.113 1858.413 0.01993005 43(1) 30(1) 1818.183 1787.077 0.02755704 43(1) 31(1) 1767.211 1740.540 0.01322432 43(1) 32(1) 1739.947 1703.731 0.04403363 43(1) 33(1) 1736.617 1699.912 0.03343694 43(1) 34(1) 1694.436 1672.648 0.02020204 43(1) 35(1) 1687.045 1662.545 0.16154179 43(1) 36(1) 1667.462 1640.616 0.00768044 43(1) 37(1) 1644.431 1620.210 0.06053355 43(1) 38(1) 1577.529 1550.470 0.02015719 43(1) 39(1) 1564.303 1536.653 0.03332191 43(1) 40(1) 1560.081 1534.039 0.27929875 43(1) 41(1) 1499.145 1476.098 2.08369037 43(1) 42(1) 1432.920 1409.169 0.66394868 44(1) 1(1) 3790.584 3646.923 0.01244304 44(1) 2(1) 3786.831 3638.798 0.00696503 44(1) 3(1) 3783.712 3634.624 0.10557975 44(1) 4(1) 3777.614 3633.190 0.00431197 44(1) 5(1) 3760.023 3612.912 0.04917988 44(1) 6(1) 3755.135 3616.368 0.01572341 44(1) 7(1) 3740.764 3590.347 0.01591196 44(1) 8(1) 3729.986 3596.340 0.11872273 44(1) 9(1) 3724.420 3575.244 0.00183260 44(1) 10(1) 3720.263 3588.011 0.02159895 44(1) 11(1) 3715.656 3576.963 0.02243944 44(1) 12(1) 3708.605 3574.374 0.04776868 44(1) 13(1) 3707.879 3572.502 0.05026877 44(1) 14(1) 2211.057 2160.884 0.00393097 44(1) 15(1) 2207.419 2160.109 0.07520228 44(1) 16(1) 2206.236 2154.878 0.01215885 44(1) 17(1) 2198.919 2150.202 0.00839900 44(1) 18(1) 2157.143 2114.175 0.01966113 44(1) 19(1) 2154.737 2113.340 0.15780306 44(1) 20(1) 2151.672 2108.355 0.08327520 44(1) 21(1) 2119.311 2078.622 0.01096735 44(1) 22(1) 2052.810 2008.780 0.00298054 44(1) 23(1) 2047.045 2007.894 0.00514098 44(1) 24(1) 1989.486 1949.412 0.02127937 44(1) 25(1) 1985.694 1946.136 0.04412327 44(1) 26(1) 1978.068 1935.432 0.24036028 44(1) 27(1) 1966.919 1926.219 0.04193135 44(1) 28(1) 1927.365 1890.360 0.03295413 44(1) 29(1) 1884.524 1846.773 0.14145515 44(1) 30(1) 1806.594 1775.941 0.06220833 44(1) 31(1) 1755.622 1729.838 0.03244199 44(1) 32(1) 1728.358 1692.288 0.04693490 44(1) 33(1) 1725.028 1689.691 0.05066220 44(1) 34(1) 1682.847 1660.644 0.05568495 44(1) 35(1) 1675.456 1650.717 0.00053471 44(1) 36(1) 1655.873 1629.613 0.07349768 44(1) 37(1) 1632.842 1609.441 0.01936520 44(1) 38(1) 1565.940 1539.055 0.03803922 44(1) 39(1) 1552.714 1525.357 0.04287335 44(1) 40(1) 1548.492 1523.276 0.34173489 44(1) 41(1) 1487.556 1466.081 0.78368872 44(1) 42(1) 1421.331 1396.235 0.18914286 44(1) 43(1) 1415.366 1394.902 0.06485728 45(1) 1(1) 3742.683 3598.894 0.07302888 45(1) 2(1) 3738.931 3591.728 0.03778767 45(1) 3(1) 3735.812 3587.515 0.01085621 45(1) 4(1) 3729.713 3585.225 0.00356436 45(1) 5(1) 3712.122 3565.298 0.00686777 45(1) 6(1) 3707.235 3568.762 0.01013486 45(1) 7(1) 3692.863 3540.913 0.07922542 45(1) 8(1) 3682.086 3550.490 0.01767849 45(1) 9(1) 3676.520 3527.363 0.01021650 45(1) 10(1) 3672.362 3538.261 0.12237064 45(1) 11(1) 3667.755 3528.670 0.01324160 45(1) 12(1) 3660.705 3525.671 0.04040808 45(1) 13(1) 3659.978 3523.983 0.04335940 45(1) 14(1) 2163.157 2112.686 0.01619505 45(1) 15(1) 2159.518 2113.679 0.03000370 45(1) 16(1) 2158.335 2106.166 0.01565076 45(1) 17(1) 2151.018 2102.730 0.00114195 45(1) 18(1) 2109.242 2067.374 0.05052099 45(1) 19(1) 2106.836 2065.669 0.00977450 45(1) 20(1) 2103.771 2061.246 0.23326066 45(1) 21(1) 2071.411 2030.797 0.02588794 45(1) 22(1) 2004.909 1961.134 0.00131308 45(1) 23(1) 1999.144 1959.910 0.00075746 45(1) 24(1) 1941.585 1901.731 0.10780518 45(1) 25(1) 1937.794 1898.270 0.06867396 45(1) 26(1) 1930.167 1889.245 0.15315036 45(1) 27(1) 1919.018 1878.120 0.13282161 45(1) 28(1) 1879.465 1842.642 0.03305372 45(1) 29(1) 1836.623 1798.576 0.20551795 45(1) 30(1) 1758.693 1727.995 0.04381905 45(1) 31(1) 1707.721 1681.493 0.02440645 45(1) 32(1) 1680.457 1644.639 0.06091744 45(1) 33(1) 1677.127 1640.940 0.00852728 45(1) 34(1) 1634.946 1613.481 0.27481439 45(1) 35(1) 1627.555 1603.868 0.03913978 45(1) 36(1) 1607.972 1582.205 0.08353461 45(1) 37(1) 1584.941 1561.397 0.04758410 45(1) 38(1) 1518.039 1491.916 0.23965790 45(1) 39(1) 1504.813 1477.105 26.58442270 45(1) 40(1) 1500.592 1474.832 1.19488367 45(1) 41(1) 1439.655 1414.090 2.24738836 45(1) 42(1) 1373.430 1350.564 0.16507275 45(1) 43(1) 1367.466 1346.433 0.40883579 45(1) 44(1) 1355.877 1336.608 0.13777894 46(1) 1(1) 3680.001 3537.682 0.00038688 46(1) 2(1) 3676.249 3530.484 0.02681808 46(1) 3(1) 3673.130 3525.667 0.03779604 46(1) 4(1) 3667.032 3523.706 0.00468721 46(1) 5(1) 3649.441 3503.801 0.03593803 46(1) 6(1) 3644.553 3507.269 0.01107330 46(1) 7(1) 3630.181 3481.153 0.00229013 46(1) 8(1) 3619.404 3487.482 0.03303876 46(1) 9(1) 3613.838 3465.820 0.00848726 46(1) 10(1) 3609.681 3476.997 0.05032199 46(1) 11(1) 3605.074 3467.159 0.00412437 46(1) 12(1) 3598.023 3465.461 0.05622273 46(1) 13(1) 3597.297 3463.553 0.01592858 46(1) 14(1) 2100.475 2051.304 0.00287566 46(1) 15(1) 2096.836 2050.341 0.00112146 46(1) 16(1) 2095.654 2045.151 0.01104390 46(1) 17(1) 2088.337 2041.292 0.01581014 46(1) 18(1) 2046.560 2006.411 0.18403819 46(1) 19(1) 2044.155 2002.937 0.02299991 46(1) 20(1) 2041.089 1999.706 0.08835048 46(1) 21(1) 2008.729 1969.068 0.00157998 46(1) 22(1) 1942.228 1900.869 0.00094337 46(1) 23(1) 1936.462 1898.355 0.00499338 46(1) 24(1) 1878.903 1840.066 0.09346670 46(1) 25(1) 1875.112 1836.112 0.24776049 46(1) 26(1) 1867.486 1826.211 0.56576377 46(1) 27(1) 1856.336 1816.893 0.00587519 46(1) 28(1) 1816.783 1780.835 0.05319579 46(1) 29(1) 1773.941 1737.134 0.15684963 46(1) 30(1) 1696.012 1666.211 0.05858634 46(1) 31(1) 1645.040 1620.022 0.06498868 46(1) 32(1) 1617.776 1581.600 0.09329428 46(1) 33(1) 1614.446 1578.889 0.02716458 46(1) 34(1) 1572.265 1550.262 0.13003475 46(1) 35(1) 1564.874 1541.064 0.29502296 46(1) 36(1) 1545.291 1520.290 0.02149249 46(1) 37(1) 1522.260 1500.743 0.23972541 46(1) 38(1) 1455.357 1430.340 4.35120411 46(1) 39(1) 1442.131 1415.847 0.93063903 46(1) 40(1) 1437.910 1410.848 6.36224891 46(1) 41(1) 1376.973 1355.567 0.58861744 46(1) 42(1) 1310.748 1290.232 2.97231093 46(1) 43(1) 1304.784 1286.977 2.99272180 46(1) 44(1) 1293.195 1275.452 3.26844152 46(1) 45(1) 1245.294 1225.981 0.97959519 47(1) 1(1) 3583.967 3446.869 0.00049913 47(1) 2(1) 3580.214 3439.227 0.05384542 47(1) 3(1) 3577.095 3434.822 0.08288754 47(1) 4(1) 3570.997 3432.991 0.00072734 47(1) 5(1) 3553.406 3412.552 0.20385272 47(1) 6(1) 3548.518 3416.200 0.18425359 47(1) 7(1) 3534.147 3390.375 0.00167675 47(1) 8(1) 3523.369 3398.186 0.00950992 47(1) 9(1) 3517.803 3375.036 0.00068407 47(1) 10(1) 3513.646 3387.534 0.00240438 47(1) 11(1) 3509.039 3376.353 0.02695353 47(1) 12(1) 3501.988 3374.398 0.01709331 47(1) 13(1) 3501.262 3372.471 0.01774599 47(1) 14(1) 2004.440 1960.705 0.00419439 47(1) 15(1) 2000.802 1960.522 0.30842142 47(1) 16(1) 1999.619 1954.730 0.01161595 47(1) 17(1) 1992.302 1950.655 0.00550855 47(1) 18(1) 1950.526 1914.442 0.00928206 47(1) 19(1) 1948.120 1912.293 0.04941119 47(1) 20(1) 1945.055 1908.272 0.02391020 47(1) 21(1) 1912.694 1878.211 0.00036263 47(1) 22(1) 1846.193 1810.176 0.06771872 47(1) 23(1) 1840.428 1807.086 0.06140772 47(1) 24(1) 1782.869 1750.002 0.01997645 47(1) 25(1) 1779.077 1747.342 0.10976947 47(1) 26(1) 1771.451 1736.350 0.03196101 47(1) 27(1) 1760.301 1725.947 0.00173546 47(1) 28(1) 1720.748 1690.224 0.00540863 47(1) 29(1) 1677.907 1646.592 0.10574916 47(1) 30(1) 1599.977 1575.208 0.00179642 47(1) 31(1) 1549.005 1529.077 0.00103465 47(1) 32(1) 1521.741 1491.718 0.00230250 47(1) 33(1) 1518.411 1487.188 0.05180022 47(1) 34(1) 1476.230 1459.298 0.05937972 47(1) 35(1) 1468.839 1450.098 0.02059062 47(1) 36(1) 1449.256 1428.438 12.25503943 47(1) 37(1) 1426.225 1407.940 0.53577074 47(1) 38(1) 1359.323 1338.508 0.11100003 47(1) 39(1) 1346.097 1324.845 0.07012048 47(1) 40(1) 1341.875 1322.498 0.17919174 47(1) 41(1) 1280.938 1262.461 15.23687334 47(1) 42(1) 1214.714 1198.499 0.16453368 47(1) 43(1) 1208.749 1195.636 0.00922816 47(1) 44(1) 1197.160 1184.349 0.11744273 47(1) 45(1) 1149.259 1136.325 0.03658039 47(1) 46(1) 1086.578 1075.348 0.59397118 48(1) 1(1) 3531.238 3391.787 0.01553891 48(1) 2(1) 3527.486 3384.926 0.04834343 48(1) 3(1) 3524.367 3380.419 0.03544254 48(1) 4(1) 3518.269 3378.206 0.07768650 48(1) 5(1) 3500.678 3358.476 0.03240496 48(1) 6(1) 3495.790 3362.022 0.01744137 48(1) 7(1) 3481.419 3335.618 0.03341690 48(1) 8(1) 3470.641 3343.461 0.01592896 48(1) 9(1) 3465.075 3320.222 0.00976043 48(1) 10(1) 3460.918 3332.926 0.02226770 48(1) 11(1) 3456.311 3322.109 0.00853688 48(1) 12(1) 3449.260 3319.845 0.01121186 48(1) 13(1) 3448.534 3317.971 0.01277581 48(1) 14(1) 1951.712 1906.624 0.01111906 48(1) 15(1) 1948.073 1905.569 0.00762866 48(1) 16(1) 1946.891 1900.688 0.00707826 48(1) 17(1) 1939.574 1895.908 0.00858312 48(1) 18(1) 1897.798 1859.835 0.02289953 48(1) 19(1) 1895.392 1857.843 0.00595412 48(1) 20(1) 1892.327 1853.343 0.02946462 48(1) 21(1) 1859.966 1823.845 0.01854419 48(1) 22(1) 1793.465 1755.208 0.00992692 48(1) 23(1) 1787.699 1752.610 0.01775890 48(1) 24(1) 1730.140 1694.119 0.02570009 48(1) 25(1) 1726.349 1691.339 0.07296585 48(1) 26(1) 1718.723 1681.360 0.10786702 48(1) 27(1) 1707.573 1671.293 0.00140382 48(1) 28(1) 1668.020 1634.992 0.01168903 48(1) 29(1) 1625.178 1591.845 0.06799654 48(1) 30(1) 1547.249 1520.608 0.11675385 48(1) 31(1) 1496.277 1474.159 0.16132407 48(1) 32(1) 1469.013 1435.311 0.40261142 48(1) 33(1) 1465.683 1432.950 0.08801530 48(1) 34(1) 1423.502 1404.007 0.22581006 48(1) 35(1) 1416.111 1395.097 0.01220226 48(1) 36(1) 1396.528 1374.351 0.01641919 48(1) 37(1) 1373.497 1353.830 0.00298296 48(1) 38(1) 1306.594 1284.030 0.00644144 48(1) 39(1) 1293.368 1270.165 0.00817862 48(1) 40(1) 1289.147 1268.812 1.31474688 48(1) 41(1) 1228.210 1210.741 0.86544758 48(1) 42(1) 1161.986 1144.292 0.37215145 48(1) 43(1) 1156.021 1140.980 0.08933091 48(1) 44(1) 1144.432 1131.118 0.03843444 48(1) 45(1) 1096.531 1081.561 1.27192917 48(1) 46(1) 1033.850 1021.554 25.29200243 48(1) 47(1) 937.815 928.332 0.19269789 49(1) 1(1) 3405.087 3267.671 0.00833470 49(1) 2(1) 3401.335 3260.180 0.01062224 49(1) 3(1) 3398.216 3255.767 0.00987539 49(1) 4(1) 3392.118 3253.466 0.06529002 49(1) 5(1) 3374.527 3233.702 0.00443713 49(1) 6(1) 3369.639 3237.254 0.00499404 49(1) 7(1) 3355.267 3211.151 0.03644273 49(1) 8(1) 3344.490 3219.187 0.02538949 49(1) 9(1) 3338.924 3195.632 0.00560499 49(1) 10(1) 3334.767 3208.160 0.00969719 49(1) 11(1) 3330.159 3197.365 0.00030784 49(1) 12(1) 3323.109 3195.369 0.01198167 49(1) 13(1) 3322.383 3193.465 0.00763582 49(1) 14(1) 1825.561 1781.410 0.00260737 49(1) 15(1) 1821.922 1780.974 0.00353748 49(1) 16(1) 1820.740 1775.353 0.00902129 49(1) 17(1) 1813.422 1771.245 0.00150404 49(1) 18(1) 1771.646 1735.259 0.02890374 49(1) 19(1) 1769.240 1733.113 0.00382014 49(1) 20(1) 1766.175 1728.642 0.00192864 49(1) 21(1) 1733.815 1698.959 0.03636448 49(1) 22(1) 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848.719 2.20731453 53(1) 46(1) 796.466 787.557 2.10209790 53(1) 47(1) 700.431 697.485 32.33236930 53(1) 48(1) 647.703 642.112 0.22521019 53(1) 49(1) 521.552 517.523 0.08348011 53(1) 50(1) 481.898 474.343 0.25781603 53(1) 51(1) 462.306 455.642 0.08775123 53(1) 52(1) 459.962 455.591 0.69254601 54(1) 1(1) 3257.538 3127.191 0.47724674 54(1) 2(1) 3253.786 3120.067 0.01956668 54(1) 3(1) 3250.667 3115.497 0.00841967 54(1) 4(1) 3244.569 3113.238 0.58346017 54(1) 5(1) 3226.978 3093.601 0.01029091 54(1) 6(1) 3222.090 3097.164 0.00432910 54(1) 7(1) 3207.719 3070.903 0.12541613 54(1) 8(1) 3196.941 3079.049 0.00376069 54(1) 9(1) 3191.375 3055.275 0.00422351 54(1) 10(1) 3187.218 3068.345 0.01370555 54(1) 11(1) 3182.611 3057.306 0.00699992 54(1) 12(1) 3175.560 3055.232 0.02841972 54(1) 13(1) 3174.834 3053.332 0.02480901 54(1) 14(1) 1678.012 1641.660 0.38597553 54(1) 15(1) 1674.373 1640.700 0.00795689 54(1) 16(1) 1673.191 1634.886 0.27595939 54(1) 17(1) 1665.874 1631.079 0.00186880 54(1) 18(1) 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0.01236072 55(1) 15(1) 1621.064 1583.619 0.00145479 55(1) 16(1) 1619.881 1577.845 0.03823340 55(1) 17(1) 1612.564 1574.068 0.00891719 55(1) 18(1) 1570.788 1538.051 0.04006176 55(1) 19(1) 1568.382 1536.016 0.01203299 55(1) 20(1) 1565.317 1531.593 0.00930946 55(1) 21(1) 1532.957 1501.816 0.16021919 55(1) 22(1) 1466.455 1433.573 0.01535298 55(1) 23(1) 1460.690 1430.953 0.00946748 55(1) 24(1) 1403.131 1372.814 0.03384355 55(1) 25(1) 1399.340 1369.667 0.02123417 55(1) 26(1) 1391.713 1359.683 0.06779866 55(1) 27(1) 1380.564 1349.711 0.01853487 55(1) 28(1) 1341.011 1313.851 0.00735892 55(1) 29(1) 1298.169 1270.604 0.02498826 55(1) 30(1) 1220.239 1199.038 0.03135927 55(1) 31(1) 1169.267 1152.354 0.03301859 55(1) 32(1) 1142.003 1114.943 0.02222959 55(1) 33(1) 1138.673 1111.663 0.00530269 55(1) 34(1) 1096.492 1082.836 0.21382669 55(1) 35(1) 1089.101 1073.668 0.28339573 55(1) 36(1) 1069.518 1052.771 0.24970013 55(1) 37(1) 1046.487 1032.021 0.01646340 55(1) 38(1) 979.585 962.372 0.02161922 55(1) 39(1) 966.359 948.741 0.18029549 55(1) 40(1) 962.138 946.845 0.00636057 55(1) 41(1) 901.201 888.782 0.12356100 55(1) 42(1) 834.976 822.128 4.66483555 55(1) 43(1) 829.012 819.530 0.51457969 55(1) 44(1) 817.423 807.839 0.60613694 55(1) 45(1) 769.522 760.173 2.02372744 55(1) 46(1) 706.840 699.326 11.61889767 55(1) 47(1) 610.805 607.840 0.06417981 55(1) 48(1) 558.077 552.862 0.23834528 55(1) 49(1) 431.926 428.548 0.07552863 55(1) 50(1) 392.272 385.756 0.13546555 55(1) 51(1) 372.680 367.341 0.00086313 55(1) 52(1) 370.336 366.618 0.05275989 55(1) 53(1) 320.694 320.161 0.00572752 55(1) 54(1) 284.377 288.812 0.07826409 56(1) 1(1) 3163.693 3030.392 0.16790798 56(1) 2(1) 3159.941 3023.013 0.04721531 56(1) 3(1) 3156.822 3019.056 0.05529733 56(1) 4(1) 3150.724 3016.490 0.23828032 56(1) 5(1) 3133.133 2996.719 0.02353581 56(1) 6(1) 3128.245 3000.232 0.12503537 56(1) 7(1) 3113.873 2974.165 0.09528604 56(1) 8(1) 3103.096 2981.946 0.00826934 56(1) 9(1) 3097.530 2958.572 0.49770607 56(1) 10(1) 3093.373 2971.396 0.04487299 56(1) 11(1) 3088.766 2960.480 0.14333849 56(1) 12(1) 3081.715 2958.135 65.46922622 56(1) 13(1) 3080.989 2956.460 1.68545048 56(1) 14(1) 1584.167 1544.625 0.17491453 56(1) 15(1) 1580.528 1543.678 0.00548488 56(1) 16(1) 1579.346 1538.076 0.09606167 56(1) 17(1) 1572.029 1534.088 0.00661157 56(1) 18(1) 1530.252 1498.152 0.04400259 56(1) 19(1) 1527.847 1496.199 0.04710090 56(1) 20(1) 1524.781 1491.729 0.01979853 56(1) 21(1) 1492.421 1461.397 0.51500340 56(1) 22(1) 1425.919 1393.409 0.00685390 56(1) 23(1) 1420.154 1390.850 0.00370229 56(1) 24(1) 1362.595 1332.542 0.00198929 56(1) 25(1) 1358.804 1329.581 0.00347137 56(1) 26(1) 1351.178 1319.837 0.01201543 56(1) 27(1) 1340.028 1309.558 0.01316497 56(1) 28(1) 1300.475 1273.722 0.09443404 56(1) 29(1) 1257.633 1230.846 0.09494386 56(1) 30(1) 1179.704 1158.842 2.18746146 56(1) 31(1) 1128.732 1112.494 0.14484680 56(1) 32(1) 1101.468 1075.384 6.59006457 56(1) 33(1) 1098.138 1071.568 0.01529331 56(1) 34(1) 1055.957 1042.971 0.42129415 56(1) 35(1) 1048.566 1033.622 0.05087720 56(1) 36(1) 1028.983 1012.474 0.23540419 56(1) 37(1) 1005.952 991.235 0.05360904 56(1) 38(1) 939.049 922.867 0.62689636 56(1) 39(1) 925.823 908.334 0.01985642 56(1) 40(1) 921.602 906.666 0.02764178 56(1) 41(1) 860.665 849.151 1.96437391 56(1) 42(1) 794.440 782.349 27.85297491 56(1) 43(1) 788.476 779.543 20.71262898 56(1) 44(1) 776.887 767.060 42.76052865 56(1) 45(1) 728.986 720.586 1.02580801 56(1) 46(1) 666.305 659.439 0.45889087 56(1) 47(1) 570.270 567.545 0.19911735 56(1) 48(1) 517.542 513.317 0.26540032 56(1) 49(1) 391.390 388.102 0.09533252 56(1) 50(1) 351.736 345.342 0.84177199 56(1) 51(1) 332.144 327.959 0.15849494 56(1) 52(1) 329.801 326.587 0.76710317 56(1) 53(1) 280.158 280.376 0.01639014 56(1) 54(1) 243.842 250.031 0.05368018 56(1) 55(1) 190.532 192.071 0.08700737 57(1) 1(1) 3143.171 3004.926 0.11721530 57(1) 2(1) 3139.419 2997.668 0.05007722 57(1) 3(1) 3136.300 2992.869 0.04910733 57(1) 4(1) 3130.202 2990.855 0.03368326 57(1) 5(1) 3112.611 2971.181 0.08127019 57(1) 6(1) 3107.723 2974.795 0.19244665 57(1) 7(1) 3093.351 2948.501 0.16347446 57(1) 8(1) 3082.574 2956.337 5.93219482 57(1) 9(1) 3077.008 2932.892 0.01551147 57(1) 10(1) 3072.851 2945.662 0.16764609 57(1) 11(1) 3068.243 2934.865 0.03436374 57(1) 12(1) 3061.193 2932.909 1.00895563 57(1) 13(1) 3060.467 2931.026 0.57788180 57(1) 14(1) 1563.645 1518.471 0.05818030 57(1) 15(1) 1560.006 1518.218 0.00495824 57(1) 16(1) 1558.824 1512.591 0.02114395 57(1) 17(1) 1551.507 1508.799 0.00775442 57(1) 18(1) 1509.730 1472.680 0.00204914 57(1) 19(1) 1507.324 1470.609 0.01225379 57(1) 20(1) 1504.259 1465.934 0.28939611 57(1) 21(1) 1471.899 1435.984 0.12951914 57(1) 22(1) 1405.397 1368.088 0.00689265 57(1) 23(1) 1399.632 1365.458 0.01198957 57(1) 24(1) 1342.073 1307.250 0.00714990 57(1) 25(1) 1338.282 1304.243 0.03006252 57(1) 26(1) 1330.655 1294.185 0.02557940 57(1) 27(1) 1319.506 1284.029 0.02683840 57(1) 28(1) 1279.953 1247.933 0.03552716 57(1) 29(1) 1237.111 1205.288 0.04614194 57(1) 30(1) 1159.182 1133.609 0.12705905 57(1) 31(1) 1108.210 1086.853 0.09035255 57(1) 32(1) 1080.946 1049.561 0.02391775 57(1) 33(1) 1077.616 1046.166 0.05706841 57(1) 34(1) 1035.435 1017.177 0.07977862 57(1) 35(1) 1028.044 1008.164 18.87737695 57(1) 36(1) 1008.461 986.866 0.05818723 57(1) 37(1) 985.429 966.731 0.06985156 57(1) 38(1) 918.527 896.874 0.05683317 57(1) 39(1) 905.301 883.377 0.03432356 57(1) 40(1) 901.080 880.985 0.11045074 57(1) 41(1) 840.143 823.656 0.70781614 57(1) 42(1) 773.918 756.664 5.85620174 57(1) 43(1) 767.954 753.795 0.07151680 57(1) 44(1) 756.365 741.361 3.01745506 57(1) 45(1) 708.464 695.691 46.24484230 57(1) 46(1) 645.782 632.443 2.62796062 57(1) 47(1) 549.748 541.359 0.03266820 57(1) 48(1) 497.020 488.433 9.49390446 57(1) 49(1) 370.868 362.573 0.25235485 57(1) 50(1) 331.214 320.067 2.35689621 57(1) 51(1) 311.622 301.928 0.01679962 57(1) 52(1) 309.279 301.252 0.62290964 57(1) 53(1) 259.636 254.933 0.02520956 57(1) 54(1) 223.320 223.290 0.02753183 57(1) 55(1) 170.010 166.035 0.02837563 57(1) 56(1) 129.474 125.983 0.02069830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000320 RMS 0.000000082 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 --- 0.00097 0.00143 0.00204 0.00333 0.01003 Eigenvalues --- 0.01073 0.01924 0.02508 0.03062 0.03491 Eigenvalues --- 0.03594 0.03684 0.03796 0.03956 0.04107 Eigenvalues --- 0.04230 0.04586 0.04658 0.04730 0.04779 Eigenvalues --- 0.05157 0.05546 0.05858 0.06481 0.06656 Eigenvalues --- 0.07170 0.08154 0.08341 0.09498 0.09723 Eigenvalues --- 0.11830 0.12238 0.14961 0.15665 0.15905 Eigenvalues --- 0.16036 0.17818 0.18633 0.20656 0.23823 Eigenvalues --- 0.24074 0.25393 0.28327 0.28909 0.32071 Eigenvalues --- 0.32165 0.32222 0.32516 0.32720 0.32799 Eigenvalues --- 0.32992 0.33096 0.33105 0.33347 0.33670 Eigenvalues --- 0.33757 0.34196 Angle between quadratic step and forces= 80.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56326 0.00000 0.00000 -0.00000 -0.00000 3.56326 R2 2.92665 -0.00000 0.00000 0.00000 0.00000 2.92665 R3 2.06240 0.00000 0.00000 0.00000 0.00000 2.06241 R4 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 R5 3.56602 -0.00000 0.00000 0.00000 0.00000 3.56602 R6 3.08038 0.00000 0.00000 0.00000 0.00000 3.08038 R7 3.54167 -0.00000 0.00000 -0.00000 -0.00000 3.54167 R8 2.92928 -0.00000 0.00000 -0.00000 -0.00000 2.92928 R9 2.06915 0.00000 0.00000 0.00000 0.00000 2.06916 R10 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R11 2.91430 -0.00000 0.00000 -0.00000 -0.00000 2.91430 R12 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 R13 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R14 2.06620 -0.00000 0.00000 -0.00000 -0.00000 2.06620 R15 2.06996 -0.00000 0.00000 -0.00000 -0.00000 2.06996 R16 2.90681 0.00000 0.00000 0.00000 0.00000 2.90681 R17 2.07074 -0.00000 0.00000 -0.00000 -0.00000 2.07074 R18 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A1 1.80082 0.00000 0.00000 0.00000 0.00000 1.80082 A2 1.99431 0.00000 0.00000 0.00000 0.00000 1.99431 A3 1.91469 0.00000 0.00000 0.00000 0.00000 1.91469 A4 1.96630 -0.00000 0.00000 -0.00000 -0.00000 1.96630 A5 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A6 1.86720 0.00000 0.00000 -0.00000 -0.00000 1.86720 A7 1.68345 -0.00000 0.00000 -0.00000 -0.00000 1.68345 A8 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91862 A9 2.03998 0.00000 0.00000 0.00000 0.00000 2.03998 A10 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A11 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A12 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A13 1.81069 0.00000 0.00000 0.00000 0.00000 1.81069 A14 1.89546 -0.00000 0.00000 -0.00000 -0.00000 1.89546 A15 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A16 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A17 1.96090 0.00000 0.00000 0.00000 0.00000 1.96090 A18 1.86525 -0.00000 0.00000 -0.00000 -0.00000 1.86525 A19 1.90317 0.00000 0.00000 0.00000 0.00000 1.90317 A20 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A21 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A22 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A23 1.94059 -0.00000 0.00000 0.00000 0.00000 1.94059 A24 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A25 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A26 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A27 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A28 1.93975 0.00000 0.00000 0.00000 0.00000 1.93976 A29 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A30 1.86150 0.00000 0.00000 0.00000 0.00000 1.86150 A31 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A32 1.88403 -0.00000 0.00000 -0.00000 -0.00000 1.88403 A33 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A34 1.91898 -0.00000 0.00000 -0.00000 -0.00000 1.91898 A35 1.92367 -0.00000 0.00000 -0.00000 -0.00000 1.92367 A36 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 A37 1.94161 -0.00000 0.00000 -0.00000 -0.00000 1.94161 A38 1.94408 0.00000 0.00000 0.00000 0.00000 1.94408 A39 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A40 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A41 1.87563 0.00000 0.00000 0.00000 0.00000 1.87563 A42 1.87398 -0.00000 0.00000 -0.00000 -0.00000 1.87398 D1 0.26662 0.00000 0.00000 0.00000 0.00000 0.26662 D2 -1.71909 0.00000 0.00000 0.00000 0.00000 -1.71908 D3 2.44319 -0.00000 0.00000 0.00000 0.00000 2.44319 D4 2.40739 0.00000 0.00000 0.00000 0.00000 2.40739 D5 0.42168 -0.00000 0.00000 0.00000 0.00000 0.42168 D6 -1.69924 -0.00000 0.00000 0.00000 0.00000 -1.69923 D7 -1.77937 0.00000 0.00000 0.00000 0.00000 -1.77937 D8 2.51811 0.00000 0.00000 0.00000 0.00000 2.51811 D9 0.39719 0.00000 0.00000 0.00000 0.00000 0.39720 D10 -0.65118 0.00000 0.00000 -0.00000 -0.00000 -0.65118 D11 -2.80128 0.00000 0.00000 -0.00000 -0.00000 -2.80128 D12 1.42349 -0.00000 0.00000 -0.00000 -0.00000 1.42349 D13 -2.81054 0.00000 0.00000 -0.00000 -0.00000 -2.81054 D14 1.32255 -0.00000 0.00000 -0.00000 -0.00000 1.32255 D15 -0.73586 -0.00000 0.00000 -0.00000 -0.00000 -0.73587 D16 1.39079 0.00000 0.00000 -0.00000 -0.00000 1.39079 D17 -0.75931 0.00000 0.00000 -0.00000 -0.00000 -0.75931 D18 -2.81773 0.00000 0.00000 -0.00000 -0.00000 -2.81773 D19 0.17371 -0.00000 0.00000 -0.00000 -0.00000 0.17371 D20 -1.87622 -0.00000 0.00000 -0.00000 -0.00000 -1.87623 D21 2.32041 0.00000 0.00000 -0.00000 -0.00000 2.32041 D22 2.16168 -0.00000 0.00000 -0.00001 -0.00001 2.16168 D23 0.11175 -0.00000 0.00000 -0.00001 -0.00001 0.11174 D24 -1.97480 -0.00000 0.00000 -0.00000 -0.00000 -1.97481 D25 -2.00149 -0.00000 0.00000 -0.00000 -0.00000 -2.00150 D26 2.23176 -0.00000 0.00000 -0.00000 -0.00000 2.23175 D27 0.14521 0.00000 0.00000 -0.00000 -0.00000 0.14520 D28 1.09456 0.00000 0.00000 -0.00001 -0.00001 1.09454 D29 -3.04190 -0.00000 0.00000 -0.00001 -0.00001 -3.04192 D30 -1.05602 -0.00000 0.00000 -0.00001 -0.00001 -1.05604 D31 3.07645 -0.00000 0.00000 -0.00001 -0.00001 3.07643 D32 -1.06002 -0.00000 0.00000 -0.00001 -0.00001 -1.06003 D33 0.92587 -0.00000 0.00000 -0.00001 -0.00001 0.92585 D34 -1.05728 -0.00000 0.00000 -0.00001 -0.00001 -1.05729 D35 1.08944 -0.00000 0.00000 -0.00001 -0.00001 1.08943 D36 3.07533 -0.00000 0.00000 -0.00001 -0.00001 3.07531 D37 -0.58424 0.00000 0.00000 0.00000 0.00000 -0.58424 D38 1.49072 0.00000 0.00000 0.00000 0.00000 1.49073 D39 -2.73775 -0.00000 0.00000 0.00000 0.00000 -2.73775 D40 1.44367 -0.00000 0.00000 0.00000 0.00000 1.44367 D41 -2.76455 -0.00000 0.00000 0.00000 0.00000 -2.76455 D42 -0.70984 -0.00000 0.00000 0.00000 0.00000 -0.70984 D43 -2.75922 0.00000 0.00000 0.00000 0.00000 -2.75922 D44 -0.68426 0.00000 0.00000 0.00000 0.00000 -0.68426 D45 1.37045 -0.00000 0.00000 0.00000 0.00000 1.37046 D46 0.84403 -0.00000 0.00000 -0.00000 -0.00000 0.84402 D47 3.00319 -0.00000 0.00000 -0.00000 -0.00000 3.00319 D48 -1.23288 0.00000 0.00000 0.00000 0.00000 -1.23288 D49 -1.23646 -0.00000 0.00000 -0.00000 -0.00000 -1.23646 D50 0.92271 0.00000 0.00000 0.00000 0.00000 0.92271 D51 2.96982 0.00000 0.00000 0.00000 0.00000 2.96982 D52 3.00434 -0.00000 0.00000 0.00000 0.00000 3.00434 D53 -1.11968 -0.00000 0.00000 0.00000 0.00000 -1.11968 D54 0.92743 0.00000 0.00000 0.00000 0.00000 0.92743 D55 1.04283 -0.00000 0.00000 -0.00000 -0.00000 1.04283 D56 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D57 -1.05155 -0.00000 0.00000 -0.00000 -0.00000 -1.05155 D58 -1.08503 -0.00000 0.00000 0.00000 0.00000 -1.08503 D59 1.00981 0.00000 0.00000 0.00000 0.00000 1.00981 D60 3.10378 -0.00000 0.00000 0.00000 0.00000 3.10378 D61 -3.11273 0.00000 0.00000 0.00000 0.00000 -3.11273 D62 -1.01789 0.00000 0.00000 0.00000 0.00000 -1.01789 D63 1.07608 0.00000 0.00000 0.00000 0.00000 1.07608 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.638819D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8856 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5487 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8871 -DE/DX = 0.0 ! ! R6 R(2,12) 1.6301 -DE/DX = 0.0 ! ! R7 R(2,13) 1.8742 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5501 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0917 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5422 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0958 -DE/DX = 0.0 ! ! R13 R(4,9) 1.0932 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0954 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5382 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0958 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0965 -DE/DX = 0.0 ! ! R19 R(14,15) 1.092 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0929 -DE/DX = 0.0 ! ! R21 R(14,17) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.1792 -DE/DX = 0.0 ! ! A2 A(2,1,20) 114.2658 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.7035 -DE/DX = 0.0 ! ! A4 A(5,1,20) 112.6608 -DE/DX = 0.0 ! ! A5 A(5,1,21) 110.0299 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.9829 -DE/DX = 0.0 ! ! A7 A(1,2,3) 96.4544 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.9291 -DE/DX = 0.0 ! ! A9 A(1,2,13) 116.8825 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.7702 -DE/DX = 0.0 ! ! A11 A(3,2,13) 116.9888 -DE/DX = 0.0 ! ! A12 A(12,2,13) 106.5138 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.745 -DE/DX = 0.0 ! ! A14 A(2,3,10) 108.6018 -DE/DX = 0.0 ! ! A15 A(2,3,11) 114.8352 -DE/DX = 0.0 ! ! A16 A(4,3,10) 110.4033 -DE/DX = 0.0 ! ! A17 A(4,3,11) 112.3511 -DE/DX = 0.0 ! ! A18 A(10,3,11) 106.871 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0437 -DE/DX = 0.0 ! ! A20 A(3,4,8) 109.3402 -DE/DX = 0.0 ! ! A21 A(3,4,9) 111.8441 -DE/DX = 0.0 ! ! A22 A(5,4,8) 108.833 -DE/DX = 0.0 ! ! A23 A(5,4,9) 111.1874 -DE/DX = 0.0 ! ! A24 A(8,4,9) 106.514 -DE/DX = 0.0 ! ! A25 A(1,5,4) 108.6955 -DE/DX = 0.0 ! ! A26 A(1,5,6) 112.0085 -DE/DX = 0.0 ! ! A27 A(1,5,7) 109.2407 -DE/DX = 0.0 ! ! A28 A(4,5,6) 111.1398 -DE/DX = 0.0 ! ! A29 A(4,5,7) 109.0366 -DE/DX = 0.0 ! ! A30 A(6,5,7) 106.6562 -DE/DX = 0.0 ! ! A31 A(2,13,14) 114.7877 -DE/DX = 0.0 ! ! A32 A(2,13,18) 107.9471 -DE/DX = 0.0 ! ! A33 A(2,13,19) 107.7793 -DE/DX = 0.0 ! ! A34 A(14,13,18) 109.9492 -DE/DX = 0.0 ! ! A35 A(14,13,19) 110.2181 -DE/DX = 0.0 ! ! A36 A(18,13,19) 105.7376 -DE/DX = 0.0 ! ! A37 A(13,14,15) 111.2458 -DE/DX = 0.0 ! ! A38 A(13,14,16) 111.3874 -DE/DX = 0.0 ! ! A39 A(13,14,17) 111.5713 -DE/DX = 0.0 ! ! A40 A(15,14,16) 107.5846 -DE/DX = 0.0 ! ! A41 A(15,14,17) 107.4659 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.3713 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 15.2764 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -98.4962 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 139.9845 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 137.9332 -DE/DX = 0.0 ! ! D5 D(20,1,2,12) 24.1606 -DE/DX = 0.0 ! ! D6 D(20,1,2,13) -97.3588 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -101.9503 -DE/DX = 0.0 ! ! D8 D(21,1,2,12) 144.2771 -DE/DX = 0.0 ! ! D9 D(21,1,2,13) 22.7577 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -37.3101 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -160.5015 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) 81.5598 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -161.032 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 75.7766 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) -42.1621 -DE/DX = 0.0 ! ! D16 D(21,1,5,4) 79.6862 -DE/DX = 0.0 ! ! D17 D(21,1,5,6) -43.5052 -DE/DX = 0.0 ! ! D18 D(21,1,5,7) -161.4439 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 9.9527 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -107.5 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) 132.9495 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) 123.8551 -DE/DX = 0.0 ! ! D23 D(12,2,3,10) 6.4024 -DE/DX = 0.0 ! ! D24 D(12,2,3,11) -113.1481 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) -114.6773 -DE/DX = 0.0 ! ! D26 D(13,2,3,10) 127.8701 -DE/DX = 0.0 ! ! D27 D(13,2,3,11) 8.3196 -DE/DX = 0.0 ! ! D28 D(1,2,13,14) 62.7128 -DE/DX = 0.0 ! ! D29 D(1,2,13,18) -174.2892 -DE/DX = 0.0 ! ! D30 D(1,2,13,19) -60.5065 -DE/DX = 0.0 ! ! D31 D(3,2,13,14) 176.2666 -DE/DX = 0.0 ! ! D32 D(3,2,13,18) -60.7353 -DE/DX = 0.0 ! ! D33 D(3,2,13,19) 53.0474 -DE/DX = 0.0 ! ! D34 D(12,2,13,14) -60.5783 -DE/DX = 0.0 ! ! D35 D(12,2,13,18) 62.4198 -DE/DX = 0.0 ! ! D36 D(12,2,13,19) 176.2025 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -33.4744 -DE/DX = 0.0 ! ! D38 D(2,3,4,8) 85.4123 -DE/DX = 0.0 ! ! D39 D(2,3,4,9) -156.8614 -DE/DX = 0.0 ! ! D40 D(10,3,4,5) 82.7163 -DE/DX = 0.0 ! ! D41 D(10,3,4,8) -158.397 -DE/DX = 0.0 ! ! D42 D(10,3,4,9) -40.6707 -DE/DX = 0.0 ! ! D43 D(11,3,4,5) -158.0917 -DE/DX = 0.0 ! ! D44 D(11,3,4,8) -39.205 -DE/DX = 0.0 ! ! D45 D(11,3,4,9) 78.5213 -DE/DX = 0.0 ! ! D46 D(3,4,5,1) 48.359 -DE/DX = 0.0 ! ! D47 D(3,4,5,6) 172.0704 -DE/DX = 0.0 ! ! D48 D(3,4,5,7) -70.639 -DE/DX = 0.0 ! ! D49 D(8,4,5,1) -70.8437 -DE/DX = 0.0 ! ! D50 D(8,4,5,6) 52.8677 -DE/DX = 0.0 ! ! D51 D(8,4,5,7) 170.1583 -DE/DX = 0.0 ! ! D52 D(9,4,5,1) 172.136 -DE/DX = 0.0 ! ! D53 D(9,4,5,6) -64.1527 -DE/DX = 0.0 ! ! D54 D(9,4,5,7) 53.138 -DE/DX = 0.0 ! ! D55 D(2,13,14,15) 59.7497 -DE/DX = 0.0 ! ! D56 D(2,13,14,16) 179.7752 -DE/DX = 0.0 ! ! D57 D(2,13,14,17) -60.2495 -DE/DX = 0.0 ! ! D58 D(18,13,14,15) -62.1676 -DE/DX = 0.0 ! ! D59 D(18,13,14,16) 57.8579 -DE/DX = 0.0 ! ! D60 D(18,13,14,17) 177.8333 -DE/DX = 0.0 ! ! D61 D(19,13,14,15) -178.3461 -DE/DX = 0.0 ! ! D62 D(19,13,14,16) -58.3206 -DE/DX = 0.0 ! ! D63 D(19,13,14,17) 61.6547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.738831D+00 0.187792D+01 0.626407D+01 x 0.249471D+00 0.634091D+00 0.211510D+01 y 0.660139D+00 0.167791D+01 0.559689D+01 z -0.218751D+00 -0.556009D+00 -0.185465D+01 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 0.924950D+02 0.137063D+02 0.152504D+02 aniso 0.248247D+02 0.367864D+01 0.409304D+01 xx 0.102565D+03 0.151985D+02 0.169107D+02 yx -0.586038D+01 -0.868419D+00 -0.966247D+00 yy 0.822026D+02 0.121812D+02 0.135534D+02 zx -0.682066D+01 -0.101072D+01 -0.112458D+01 zy 0.456769D+01 0.676862D+00 0.753111D+00 zz 0.927175D+02 0.137393D+02 0.152871D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.00000000 14 1.20315555 -3.18374017 -1.05499788 6 4.57022826 -2.71709604 0.02277200 6 4.45994506 -0.25335278 1.60343282 6 2.45653109 1.52440067 0.45492082 1 2.13537129 3.16687502 1.66666212 1 3.15449923 2.24908641 -1.35405432 1 3.91263942 -0.70987018 3.54776681 1 6.30368674 0.67201322 1.71425252 1 5.76619446 -2.45142524 -1.64470638 1 5.36657955 -4.29589087 1.08532929 9 1.10990620 -3.37582171 -4.12797356 6 -0.50106107 -6.03057818 0.18379612 6 -3.28817353 -6.22716962 -0.61801592 1 -3.47157683 -6.30677443 -2.67180678 1 -4.17599469 -7.92450492 0.15393099 1 -4.38390069 -4.60450637 0.03980908 1 0.53314180 -7.71369164 -0.43711862 1 -0.35023042 -6.00878626 2.25032676 1 -1.26596035 0.91619889 -1.34589671 1 -1.04798963 -0.20266207 1.77473121 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.738831D+00 0.187792D+01 0.626407D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.738831D+00 0.187792D+01 0.626407D+01 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 0.924950D+02 0.137063D+02 0.152504D+02 aniso 0.248247D+02 0.367864D+01 0.409304D+01 xx 0.979082D+02 0.145085D+02 0.161429D+02 yx 0.890048D+01 0.131892D+01 0.146749D+01 yy 0.987199D+02 0.146288D+02 0.162767D+02 zx 0.366145D+01 0.542571D+00 0.603692D+00 zy 0.332384D+01 0.492543D+00 0.548027D+00 zz 0.808569D+02 0.119818D+02 0.133315D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-20\Freq\RB3LYP\6-311+G(2d,p)\C6H13F1Si1\ESSELMAN\25 -Jun-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C6H13FSi 1-ETHYL-1-FLUOROSILACYCLOPENTANE conformer B C1 29Si\\0,1\C,0.,0.,0.\Si,0.,0.,1.885594761\C,1.875097363,0.,2.0977 246196\C,2.4077844904,0.2602458268,0.6654703895\C,1.4546475719,-0.3972 980674,-0.3531029177\H,1.7184786387,-0.1186034658,-1.3769268131\H,1.55 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CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 7 days 6 hours 19 minutes 47.6 seconds. Elapsed time: 0 days 5 hours 29 minutes 32.0 seconds. File lengths (MBytes): RWF= 224 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 25 23:27:11 2025.