Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/397/Gau-364086.inp" -scrdir="/scratch/webmo-77271/397/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 364087. 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 26-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 A 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 1.88502 B2 1.88818 B3 1.55001 B4 1.54235 B5 1.09338 B6 1.09535 B7 1.09569 B8 1.09326 B9 1.09503 B10 1.09165 B11 1.62938 B12 1.87601 B13 1.53752 B14 1.0928 B15 1.09264 B16 1.09303 B17 1.09563 B18 1.09568 B19 1.0916 B20 1.09564 A1 96.32 A2 103.90303 A3 109.0483 A4 111.12481 A5 109.04615 A6 109.3358 A7 111.85957 A8 108.32583 A9 115.043 A10 109.98227 A11 117.34813 A12 115.22354 A13 111.74389 A14 111.26933 A15 111.72324 A16 107.90992 A17 107.512 A18 113.89872 A19 109.94099 D1 9.47467 D2 -33.05139 D3 171.89419 D4 -70.81163 D5 85.82113 D6 -156.41165 D7 -107.92591 D8 132.69565 D9 -97.755 D10 141.28434 D11 -59.11111 D12 61.04869 D13 -179.1511 D14 -59.34296 D15 64.36763 D16 177.80314 D17 138.30419 D18 -101.6956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.885 estimate D2E/DX2 ! ! R2 R(1,5) 1.5484 estimate D2E/DX2 ! ! R3 R(1,20) 1.0916 estimate D2E/DX2 ! ! R4 R(1,21) 1.0956 estimate D2E/DX2 ! ! R5 R(2,3) 1.8882 estimate D2E/DX2 ! ! R6 R(2,12) 1.6294 estimate D2E/DX2 ! ! R7 R(2,13) 1.876 estimate D2E/DX2 ! ! R8 R(3,4) 1.55 estimate D2E/DX2 ! ! R9 R(3,10) 1.095 estimate D2E/DX2 ! ! R10 R(3,11) 1.0917 estimate D2E/DX2 ! ! R11 R(4,5) 1.5424 estimate D2E/DX2 ! ! R12 R(4,8) 1.0957 estimate D2E/DX2 ! ! R13 R(4,9) 1.0933 estimate D2E/DX2 ! ! R14 R(5,6) 1.0934 estimate D2E/DX2 ! ! R15 R(5,7) 1.0953 estimate D2E/DX2 ! ! R16 R(13,14) 1.5375 estimate D2E/DX2 ! ! R17 R(13,18) 1.0956 estimate D2E/DX2 ! ! R18 R(13,19) 1.0957 estimate D2E/DX2 ! ! R19 R(14,15) 1.0928 estimate D2E/DX2 ! ! R20 R(14,16) 1.0926 estimate D2E/DX2 ! ! R21 R(14,17) 1.093 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.2697 estimate D2E/DX2 ! ! A2 A(2,1,20) 113.8987 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.941 estimate D2E/DX2 ! ! A4 A(5,1,20) 112.7355 estimate D2E/DX2 ! ! A5 A(5,1,21) 110.0431 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.9513 estimate D2E/DX2 ! ! A7 A(1,2,3) 96.32 estimate D2E/DX2 ! ! A8 A(1,2,12) 109.9823 estimate D2E/DX2 ! ! A9 A(1,2,13) 117.3481 estimate D2E/DX2 ! ! A10 A(3,2,12) 109.5234 estimate D2E/DX2 ! ! A11 A(3,2,13) 117.5897 estimate D2E/DX2 ! ! A12 A(12,2,13) 105.8102 estimate D2E/DX2 ! ! A13 A(2,3,4) 103.903 estimate D2E/DX2 ! ! A14 A(2,3,10) 108.3258 estimate D2E/DX2 ! ! A15 A(2,3,11) 115.043 estimate D2E/DX2 ! ! A16 A(4,3,10) 110.3969 estimate D2E/DX2 ! ! A17 A(4,3,11) 112.3407 estimate D2E/DX2 ! ! A18 A(10,3,11) 106.7875 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.0483 estimate D2E/DX2 ! ! A20 A(3,4,8) 109.3358 estimate D2E/DX2 ! ! A21 A(3,4,9) 111.8596 estimate D2E/DX2 ! ! A22 A(5,4,8) 108.8213 estimate D2E/DX2 ! ! A23 A(5,4,9) 111.1556 estimate D2E/DX2 ! ! A24 A(8,4,9) 106.5417 estimate D2E/DX2 ! ! A25 A(1,5,4) 108.6608 estimate D2E/DX2 ! ! A26 A(1,5,6) 112.0432 estimate D2E/DX2 ! ! A27 A(1,5,7) 109.2417 estimate D2E/DX2 ! ! A28 A(4,5,6) 111.1248 estimate D2E/DX2 ! ! A29 A(4,5,7) 109.0461 estimate D2E/DX2 ! ! A30 A(6,5,7) 106.6615 estimate D2E/DX2 ! ! A31 A(2,13,14) 115.2235 estimate D2E/DX2 ! ! A32 A(2,13,18) 107.9099 estimate D2E/DX2 ! ! A33 A(2,13,19) 107.512 estimate D2E/DX2 ! ! A34 A(14,13,18) 110.1084 estimate D2E/DX2 ! ! A35 A(14,13,19) 110.043 estimate D2E/DX2 ! ! A36 A(18,13,19) 105.5673 estimate D2E/DX2 ! ! A37 A(13,14,15) 111.7439 estimate D2E/DX2 ! ! A38 A(13,14,16) 111.2693 estimate D2E/DX2 ! ! A39 A(13,14,17) 111.7232 estimate D2E/DX2 ! ! A40 A(15,14,16) 107.2049 estimate D2E/DX2 ! ! A41 A(15,14,17) 107.4231 estimate D2E/DX2 ! ! A42 A(16,14,17) 107.2221 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 15.7011 estimate D2E/DX2 ! ! D2 D(5,1,2,12) -97.755 estimate D2E/DX2 ! ! D3 D(5,1,2,13) 141.2843 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 138.3042 estimate D2E/DX2 ! ! D5 D(20,1,2,12) 24.8481 estimate D2E/DX2 ! ! D6 D(20,1,2,13) -96.1126 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -101.6956 estimate D2E/DX2 ! ! D8 D(21,1,2,12) 144.8483 estimate D2E/DX2 ! ! D9 D(21,1,2,13) 23.8876 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -37.5556 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -160.7267 estimate D2E/DX2 ! ! D12 D(2,1,5,7) 81.3062 estimate D2E/DX2 ! ! D13 D(20,1,5,4) -160.9311 estimate D2E/DX2 ! ! D14 D(20,1,5,6) 75.8978 estimate D2E/DX2 ! ! D15 D(20,1,5,7) -42.0693 estimate D2E/DX2 ! ! D16 D(21,1,5,4) 79.7693 estimate D2E/DX2 ! ! D17 D(21,1,5,6) -43.4018 estimate D2E/DX2 ! ! D18 D(21,1,5,7) -161.3689 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 9.4747 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -107.9259 estimate D2E/DX2 ! ! D21 D(1,2,3,11) 132.6957 estimate D2E/DX2 ! ! D22 D(12,2,3,4) 123.3071 estimate D2E/DX2 ! ! D23 D(12,2,3,10) 5.9066 estimate D2E/DX2 ! ! D24 D(12,2,3,11) -113.4719 estimate D2E/DX2 ! ! D25 D(13,2,3,4) -115.9325 estimate D2E/DX2 ! ! D26 D(13,2,3,10) 126.667 estimate D2E/DX2 ! ! D27 D(13,2,3,11) 7.2885 estimate D2E/DX2 ! ! D28 D(1,2,13,14) -59.1111 estimate D2E/DX2 ! ! D29 D(1,2,13,18) 64.3676 estimate D2E/DX2 ! ! D30 D(1,2,13,19) 177.8031 estimate D2E/DX2 ! ! D31 D(3,2,13,14) 55.1002 estimate D2E/DX2 ! ! D32 D(3,2,13,18) 178.5789 estimate D2E/DX2 ! ! D33 D(3,2,13,19) -67.9856 estimate D2E/DX2 ! ! D34 D(12,2,13,14) 177.7746 estimate D2E/DX2 ! ! D35 D(12,2,13,18) -58.7466 estimate D2E/DX2 ! ! D36 D(12,2,13,19) 54.6889 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -33.0514 estimate D2E/DX2 ! ! D38 D(2,3,4,8) 85.8211 estimate D2E/DX2 ! ! D39 D(2,3,4,9) -156.4117 estimate D2E/DX2 ! ! D40 D(10,3,4,5) 82.9006 estimate D2E/DX2 ! ! D41 D(10,3,4,8) -158.2269 estimate D2E/DX2 ! ! D42 D(10,3,4,9) -40.4597 estimate D2E/DX2 ! ! D43 D(11,3,4,5) -158.0242 estimate D2E/DX2 ! ! D44 D(11,3,4,8) -39.1516 estimate D2E/DX2 ! ! D45 D(11,3,4,9) 78.6156 estimate D2E/DX2 ! ! D46 D(3,4,5,1) 48.173 estimate D2E/DX2 ! ! D47 D(3,4,5,6) 171.8942 estimate D2E/DX2 ! ! D48 D(3,4,5,7) -70.8116 estimate D2E/DX2 ! ! D49 D(8,4,5,1) -71.0201 estimate D2E/DX2 ! ! D50 D(8,4,5,6) 52.7011 estimate D2E/DX2 ! ! D51 D(8,4,5,7) 169.9952 estimate D2E/DX2 ! ! D52 D(9,4,5,1) 171.9514 estimate D2E/DX2 ! ! D53 D(9,4,5,6) -64.3275 estimate D2E/DX2 ! ! D54 D(9,4,5,7) 52.9667 estimate D2E/DX2 ! ! D55 D(2,13,14,15) 61.0487 estimate D2E/DX2 ! ! D56 D(2,13,14,16) -179.1511 estimate D2E/DX2 ! ! D57 D(2,13,14,17) -59.343 estimate D2E/DX2 ! ! D58 D(18,13,14,15) -61.2589 estimate D2E/DX2 ! ! D59 D(18,13,14,16) 58.5413 estimate D2E/DX2 ! ! D60 D(18,13,14,17) 178.3495 estimate D2E/DX2 ! ! D61 D(19,13,14,15) -177.2212 estimate D2E/DX2 ! ! D62 D(19,13,14,16) -57.421 estimate D2E/DX2 ! ! D63 D(19,13,14,17) 62.3871 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 1.885023 3 6 0 1.876702 0.000000 2.092876 4 6 0 2.410242 0.247674 0.658822 5 6 0 1.450824 -0.407838 -0.355412 6 1 0 1.714449 -0.134465 -1.380715 7 1 0 1.546948 -1.496760 -0.286125 8 1 0 2.445712 1.325695 0.466082 9 1 0 3.430597 -0.124548 0.534191 10 1 0 2.183691 -0.989036 2.448777 11 1 0 2.262161 0.726901 2.810331 12 9 0 -0.609522 -1.404747 2.441829 13 6 0 -0.969612 1.355178 2.746853 14 6 0 -0.528388 2.789833 2.413603 15 1 0 -0.639657 3.010659 1.349149 16 1 0 -1.124180 3.524798 2.960149 17 1 0 0.518571 2.962344 2.675945 18 1 0 -2.028738 1.220129 2.501048 19 1 0 -0.893478 1.179933 3.825748 20 1 0 -0.745199 -0.663850 -0.442229 21 1 0 -0.208783 1.008566 -0.373670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885023 0.000000 3 C 2.811075 1.888177 0.000000 4 C 2.510907 2.715543 1.550006 0.000000 5 C 1.548399 2.700143 2.518297 1.542352 0.000000 6 H 2.205400 3.690862 3.479977 2.188576 1.093378 7 H 2.171452 3.057323 2.829960 2.163620 1.095350 8 H 2.820675 3.122879 2.174328 1.095690 2.160971 9 H 3.474172 3.689073 2.204450 1.093256 2.188870 10 H 3.426836 2.462624 1.095034 2.187399 2.956072 11 H 3.680179 2.549893 1.091652 2.209203 3.459455 12 F 2.882249 1.629376 2.876872 3.876671 3.614334 13 C 3.212765 1.876008 3.219581 4.124300 4.311704 14 C 3.726639 2.888210 3.697363 4.263493 4.670099 15 H 3.360570 3.124162 3.993652 4.172831 4.354511 16 H 4.738192 3.852775 4.709741 5.341141 5.752323 17 H 4.025553 3.109655 3.310585 3.875130 4.627780 18 H 3.443796 2.446217 4.111907 4.903468 4.787169 19 H 4.102059 2.440687 3.474044 4.670448 5.049640 20 H 1.091598 2.532217 3.706997 3.464101 2.212600 21 H 1.095640 2.482437 3.383830 2.916212 2.181933 6 7 8 9 10 6 H 0.000000 7 H 1.755571 0.000000 8 H 2.465253 3.056117 0.000000 9 H 2.571406 2.470632 1.754379 0.000000 10 H 3.951643 2.853579 3.059038 2.442898 0.000000 11 H 4.313560 3.878690 2.426469 2.696483 1.755369 12 F 4.650408 3.478586 4.548994 4.647640 2.823987 13 C 5.143932 4.864729 4.106973 5.142695 3.940496 14 C 5.289488 5.474526 3.844712 5.263019 4.651501 15 H 4.783908 5.269932 3.624695 5.201985 5.017771 16 H 6.347529 6.548990 4.878581 6.320522 5.619449 17 H 5.241835 5.451149 3.357973 4.753515 4.293907 18 H 5.560077 5.285390 4.916598 5.956595 4.756858 19 H 5.969604 5.479768 4.739071 5.588706 4.008671 20 H 2.685307 2.443777 3.868493 4.322213 4.128203 21 H 2.453463 3.060542 2.802160 3.918323 4.204825 11 12 13 14 15 11 H 0.000000 12 F 3.595314 0.000000 13 C 3.292889 2.799981 0.000000 14 C 3.492885 4.195460 1.537521 0.000000 15 H 3.971290 4.548699 2.191589 1.092797 0.000000 16 H 4.395222 4.983367 2.185552 1.092636 1.759097 17 H 2.838199 4.516513 2.191506 1.093026 1.761877 18 H 4.330212 2.984569 1.095630 2.173170 2.542128 19 H 3.345798 2.945579 1.095683 2.172378 3.090230 20 H 4.643011 2.980793 3.781149 4.486727 4.089278 21 H 4.040144 3.729840 3.230583 3.323244 2.676216 16 17 18 19 20 16 H 0.000000 17 H 1.759476 0.000000 18 H 2.518035 3.091065 0.000000 19 H 2.510155 2.548121 1.745067 0.000000 20 H 5.409675 4.946656 3.722866 4.651575 0.000000 21 H 4.275947 3.694109 3.408958 4.258319 1.757675 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 0.821909 0.056551 1.394793 2 14 0 -0.292376 0.536898 -0.047756 3 6 0 0.764016 -0.253444 -1.398537 4 6 0 1.821734 -1.070691 -0.613771 5 6 0 2.149894 -0.336746 0.702468 6 1 0 2.783387 -0.950551 1.348538 7 1 0 2.719997 0.570093 0.473521 8 1 0 1.412809 -2.058788 -0.375062 9 1 0 2.724795 -1.242242 -1.205598 10 1 0 1.246684 0.546151 -1.970183 11 1 0 0.214532 -0.866229 -2.115661 12 9 0 -0.294152 2.155476 -0.235017 13 6 0 -2.096402 0.031858 0.051398 14 6 0 -2.347652 -1.479736 0.177605 15 1 0 -1.900014 -1.890063 1.086152 16 1 0 -3.416772 -1.702046 0.215223 17 1 0 -1.932091 -2.031053 -0.669782 18 1 0 -2.548327 0.560780 0.897808 19 1 0 -2.597703 0.422625 -0.841081 20 1 0 0.950767 0.847135 2.136385 21 1 0 0.401578 -0.808424 1.919737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0990635 1.3444817 1.1181887 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 486.5791838388 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= 2.34D-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) = -626.034463371 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -- -66.10964 -24.64782 -10.17173 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15278 -10.15255 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47216 -0.46860 -0.45085 -0.43869 -0.43132 Alpha occ. eigenvalues -- -0.42216 -0.41153 -0.37843 -0.37625 -0.36812 Alpha occ. eigenvalues -- -0.35921 -0.35472 -0.34038 -0.33044 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04939 0.05361 0.05668 Alpha virt. eigenvalues -- 0.06875 0.07181 0.07509 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10446 0.10898 0.12182 Alpha virt. eigenvalues -- 0.12249 0.12925 0.13106 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14941 0.15255 0.16146 0.17424 Alpha virt. eigenvalues -- 0.17596 0.18215 0.19565 0.20335 0.20778 Alpha virt. eigenvalues -- 0.21182 0.21916 0.22979 0.23766 0.24739 Alpha virt. eigenvalues -- 0.25463 0.26355 0.27778 0.28766 0.29160 Alpha virt. eigenvalues -- 0.29823 0.30377 0.31741 0.33205 0.34114 Alpha virt. eigenvalues -- 0.34238 0.34820 0.35665 0.36660 0.38197 Alpha virt. eigenvalues -- 0.38776 0.39365 0.41732 0.42023 0.43337 Alpha virt. eigenvalues -- 0.44567 0.46486 0.46951 0.47242 0.48661 Alpha virt. eigenvalues -- 0.52119 0.53040 0.53802 0.54474 0.55803 Alpha virt. eigenvalues -- 0.56759 0.57603 0.59136 0.60161 0.61167 Alpha virt. eigenvalues -- 0.62015 0.62495 0.63765 0.64070 0.65543 Alpha virt. eigenvalues -- 0.66371 0.67396 0.67778 0.70187 0.71178 Alpha virt. eigenvalues -- 0.71524 0.72964 0.73695 0.74214 0.74965 Alpha virt. eigenvalues -- 0.75101 0.75303 0.77351 0.78793 0.81020 Alpha virt. eigenvalues -- 0.82267 0.84559 0.87344 0.89125 0.90705 Alpha virt. eigenvalues -- 0.91394 0.93592 0.95346 0.96956 1.01127 Alpha virt. eigenvalues -- 1.02395 1.04575 1.05719 1.07077 1.09982 Alpha virt. eigenvalues -- 1.12119 1.14537 1.17283 1.18959 1.20856 Alpha virt. eigenvalues -- 1.23255 1.23721 1.25509 1.27674 1.29227 Alpha virt. eigenvalues -- 1.30106 1.31258 1.31619 1.34053 1.38585 Alpha virt. eigenvalues -- 1.38834 1.39741 1.39985 1.41720 1.45640 Alpha virt. eigenvalues -- 1.47305 1.48578 1.49189 1.50198 1.52302 Alpha virt. eigenvalues -- 1.58030 1.66661 1.67317 1.69517 1.70856 Alpha virt. eigenvalues -- 1.72898 1.76212 1.79938 1.81843 1.83332 Alpha virt. eigenvalues -- 1.84402 1.85638 1.86239 1.88306 1.89861 Alpha virt. eigenvalues -- 1.92625 1.94750 1.96207 1.99009 2.01774 Alpha virt. eigenvalues -- 2.04214 2.07638 2.09458 2.13572 2.14762 Alpha virt. eigenvalues -- 2.16224 2.17676 2.21135 2.22209 2.23662 Alpha virt. eigenvalues -- 2.25210 2.26048 2.26546 2.28130 2.30199 Alpha virt. eigenvalues -- 2.32142 2.33034 2.35846 2.36213 2.37933 Alpha virt. eigenvalues -- 2.40357 2.41729 2.44519 2.44937 2.46962 Alpha virt. eigenvalues -- 2.52251 2.55822 2.56853 2.61358 2.64122 Alpha virt. eigenvalues -- 2.72546 2.74235 2.74762 2.77026 2.78313 Alpha virt. eigenvalues -- 2.80603 2.81586 2.82769 2.83667 2.85128 Alpha virt. eigenvalues -- 2.86576 2.89638 2.91906 2.99950 3.02746 Alpha virt. eigenvalues -- 3.11917 3.19999 3.21985 3.23078 3.25842 Alpha virt. eigenvalues -- 3.27573 3.28630 3.32016 3.34377 3.38612 Alpha virt. eigenvalues -- 3.38829 3.41043 3.44262 3.45023 3.45808 Alpha virt. eigenvalues -- 3.49126 3.51548 3.53062 3.55030 3.55883 Alpha virt. eigenvalues -- 3.56950 3.59735 3.61074 3.62668 3.63844 Alpha virt. eigenvalues -- 3.64859 3.66602 3.68753 3.74358 3.75848 Alpha virt. eigenvalues -- 3.79428 3.81486 3.86301 3.89827 3.92630 Alpha virt. eigenvalues -- 4.18865 4.19501 4.21263 4.22517 4.23413 Alpha virt. eigenvalues -- 4.27888 4.31311 4.39659 4.41817 4.42438 Alpha virt. eigenvalues -- 4.46293 5.98013 6.39846 6.43016 6.48870 Alpha virt. eigenvalues -- 9.10149 9.10414 9.22901 9.28031 9.46734 Alpha virt. eigenvalues -- 11.54146 11.68304 11.73869 23.84949 23.89964 Alpha virt. eigenvalues -- 23.96671 23.99107 24.01636 24.05156 66.89882 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565752 0.298031 0.093079 -0.119631 0.139214 -0.027216 2 Si 0.298031 11.496321 0.258659 -0.067237 -0.130366 -0.003150 3 C 0.093079 0.258659 5.710191 0.046332 -0.023412 0.011734 4 C -0.119631 -0.067237 0.046332 5.393012 0.110025 -0.037388 5 C 0.139214 -0.130366 -0.023412 0.110025 5.464473 0.412140 6 H -0.027216 -0.003150 0.011734 -0.037388 0.412140 0.606358 7 H -0.058444 0.025310 -0.015552 -0.032932 0.417718 -0.039856 8 H -0.000778 0.023615 -0.075831 0.468412 -0.076147 -0.008184 9 H 0.013373 0.002198 -0.017999 0.386607 -0.027459 -0.000990 10 H -0.010126 -0.016194 0.392664 -0.040049 0.015323 -0.000183 11 H -0.005412 -0.024274 0.394875 -0.029367 0.016695 -0.000180 12 F 0.034449 0.308713 0.027470 -0.020998 -0.021092 -0.000085 13 C -0.042779 0.287402 -0.027699 0.029967 -0.034103 -0.001343 14 C -0.020046 -0.043433 -0.017505 0.021535 0.033714 0.000583 15 H -0.002733 0.006701 -0.002700 -0.001676 -0.000430 0.000027 16 H 0.001407 -0.002532 0.000433 0.001058 -0.000643 -0.000002 17 H -0.002153 0.006462 0.000546 -0.004282 0.000599 0.000003 18 H -0.008925 -0.022813 -0.000562 -0.000523 0.000970 -0.000000 19 H 0.001384 -0.008266 -0.013270 -0.000735 -0.000774 0.000010 20 H 0.390970 -0.046035 -0.003180 0.014650 0.005576 -0.001845 21 H 0.397588 0.019548 -0.016259 0.021337 -0.085823 -0.011237 7 8 9 10 11 12 1 C -0.058444 -0.000778 0.013373 -0.010126 -0.005412 0.034449 2 Si 0.025310 0.023615 0.002198 -0.016194 -0.024274 0.308713 3 C -0.015552 -0.075831 -0.017999 0.392664 0.394875 0.027470 4 C -0.032932 0.468412 0.386607 -0.040049 -0.029367 -0.020998 5 C 0.417718 -0.076147 -0.027459 0.015323 0.016695 -0.021092 6 H -0.039856 -0.008184 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592613 0.007950 -0.008210 0.000922 -0.000212 -0.000994 8 H 0.007950 0.600065 -0.039817 0.007413 -0.010792 -0.000141 9 H -0.008210 -0.039817 0.604883 -0.011752 -0.000572 -0.000025 10 H 0.000922 0.007413 -0.011752 0.561401 -0.030153 -0.002435 11 H -0.000212 -0.010792 -0.000572 -0.030153 0.572482 0.000762 12 F -0.000994 -0.000141 -0.000025 -0.002435 0.000762 9.230730 13 C 0.000002 -0.000984 -0.000660 -0.003021 0.007336 -0.063562 14 C -0.000449 -0.000211 -0.000057 0.003395 -0.006294 0.014832 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000000 0.000877 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000397 19 H 0.000005 0.000038 -0.000004 0.000088 0.000714 0.000987 20 H -0.009017 -0.000133 -0.000195 -0.000028 0.000028 -0.001221 21 H 0.007830 0.000597 -0.000095 -0.000172 -0.000106 0.000802 13 14 15 16 17 18 1 C -0.042779 -0.020046 -0.002733 0.001407 -0.002153 -0.008925 2 Si 0.287402 -0.043433 0.006701 -0.002532 0.006462 -0.022813 3 C -0.027699 -0.017505 -0.002700 0.000433 0.000546 -0.000562 4 C 0.029967 0.021535 -0.001676 0.001058 -0.004282 -0.000523 5 C -0.034103 0.033714 -0.000430 -0.000643 0.000599 0.000970 6 H -0.001343 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000984 -0.000211 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003021 0.003395 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007336 -0.006294 0.000118 -0.000100 0.000877 -0.000055 12 F -0.063562 0.014832 -0.000052 -0.000153 -0.000047 -0.000397 13 C 5.910765 -0.213003 -0.056944 -0.007574 -0.063265 0.408186 14 C -0.213003 5.461625 0.426742 0.384188 0.430448 -0.037760 15 H -0.056944 0.426742 0.575514 -0.031027 -0.034848 -0.005478 16 H -0.007574 0.384188 -0.031027 0.579864 -0.031269 -0.007509 17 H -0.063265 0.430448 -0.034848 -0.031269 0.573416 0.007673 18 H 0.408186 -0.037760 -0.005478 -0.007509 0.007673 0.572336 19 H 0.393509 -0.035520 0.007519 -0.008099 -0.004790 -0.031819 20 H -0.000896 0.004175 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006355 -0.009340 0.002337 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001384 0.390970 0.397588 2 Si -0.008266 -0.046035 0.019548 3 C -0.013270 -0.003180 -0.016259 4 C -0.000735 0.014650 0.021337 5 C -0.000774 0.005576 -0.085823 6 H 0.000010 -0.001845 -0.011237 7 H 0.000005 -0.009017 0.007830 8 H 0.000038 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000987 -0.001221 0.000802 13 C 0.393509 -0.000896 0.006355 14 C -0.035520 0.004175 -0.009340 15 H 0.007519 -0.000064 0.002337 16 H -0.008099 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031819 0.000080 0.000773 19 H 0.571050 -0.000090 -0.000058 20 H -0.000090 0.559578 -0.031301 21 H -0.000058 -0.031301 0.580925 Mulliken charges: 1 1 C -0.637004 2 Si 1.631338 3 C -0.722015 4 C -0.138116 5 C -0.216197 6 H 0.100806 7 H 0.113295 8 H 0.104824 9 H 0.100738 10 H 0.132985 11 H 0.113630 12 F -0.507543 13 C -0.527687 14 C -0.397617 15 H 0.117060 16 H 0.122048 17 H 0.120305 18 H 0.125849 19 H 0.128118 20 H 0.118968 21 H 0.116217 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401819 2 Si 1.631338 3 C -0.475400 4 C 0.067446 5 C -0.002097 12 F -0.507543 13 C -0.273719 14 C -0.038204 Electronic spatial extent (au): = 1261.1826 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1616 Y= -1.8898 Z= 0.2197 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2422 YY= -63.3073 ZZ= -57.1683 XY= 0.9036 XZ= -0.1730 YZ= 0.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6638 YY= -4.4014 ZZ= 1.7377 XY= 0.9036 XZ= -0.1730 YZ= 0.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6115 YYY= 2.5903 ZZZ= -1.9532 XYY= 1.7580 XXY= 7.1085 XXZ= -1.6389 XZZ= -2.3460 YZZ= 6.5673 YYZ= 1.9283 XYZ= -1.0160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2440 YYYY= -477.0272 ZZZZ= -333.1653 XXXY= -3.1736 XXXZ= -3.0895 YYYX= -1.3958 YYYZ= 0.2380 ZZZX= 0.9953 ZZZY= -3.3474 XXYY= -232.4636 XXZZ= -211.0758 YYZZ= -123.8205 XXYZ= -2.4097 YYXZ= 1.2662 ZZXY= -1.3046 N-N= 4.865791838388D+02 E-N=-2.449461551879D+03 KE= 6.240374760553D+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 0.000000137 0.000000915 -0.000001215 2 14 -0.000000417 0.000000207 -0.000000423 3 6 -0.000001007 -0.000000731 0.000000295 4 6 -0.000000316 -0.000000946 0.000000749 5 6 0.000000383 0.000000938 0.000000297 6 1 0.000001003 0.000001106 -0.000000170 7 1 -0.000000310 0.000000332 -0.000000786 8 1 0.000000868 -0.000000275 0.000001328 9 1 0.000000362 -0.000001083 0.000000901 10 1 -0.000001312 -0.000001734 -0.000000058 11 1 -0.000000806 -0.000001922 0.000000709 12 9 -0.000001605 -0.000000011 -0.000001930 13 6 -0.000000886 -0.000000422 -0.000000970 14 6 0.000000472 0.000000112 0.000000894 15 1 0.000001261 0.000000609 0.000000742 16 1 0.000000710 0.000000055 0.000000814 17 1 0.000000730 -0.000000674 0.000001334 18 1 0.000000153 0.000000808 -0.000000914 19 1 -0.000000965 -0.000000674 -0.000000169 20 1 0.000000335 0.000001988 -0.000001267 21 1 0.000001211 0.000001401 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 RMS 0.000000910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000097 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 --- 0.00270 0.00461 0.00690 0.01085 0.02227 Eigenvalues --- 0.02278 0.03519 0.04037 0.04367 0.04789 Eigenvalues --- 0.04907 0.04929 0.05298 0.05320 0.05385 Eigenvalues --- 0.05439 0.05829 0.05948 0.06088 0.07036 Eigenvalues --- 0.07125 0.07629 0.07695 0.07986 0.08977 Eigenvalues --- 0.09684 0.10027 0.11613 0.12602 0.13688 Eigenvalues --- 0.16000 0.16000 0.16000 0.19257 0.19665 Eigenvalues --- 0.20278 0.20700 0.20940 0.21926 0.26778 Eigenvalues --- 0.26999 0.27207 0.28740 0.34163 0.34164 Eigenvalues --- 0.34169 0.34170 0.34202 0.34237 0.34425 Eigenvalues --- 0.34439 0.34465 0.34491 0.34510 0.34622 Eigenvalues --- 0.34629 0.45933 RFO step: Lambda= 0.00000000D+00 EMin= 2.69615054D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000194 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 3.56218 0.00000 0.00000 0.00000 0.00000 3.56218 R2 2.92605 -0.00000 0.00000 -0.00000 -0.00000 2.92605 R3 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R4 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 R5 3.56814 -0.00000 0.00000 -0.00000 -0.00000 3.56814 R6 3.07907 -0.00000 0.00000 -0.00000 -0.00000 3.07907 R7 3.54514 -0.00000 0.00000 -0.00000 -0.00000 3.54514 R8 2.92909 -0.00000 0.00000 -0.00000 -0.00000 2.92909 R9 2.06931 0.00000 0.00000 0.00000 0.00000 2.06932 R10 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R11 2.91462 -0.00000 0.00000 -0.00000 -0.00000 2.91462 R12 2.07055 0.00000 0.00000 0.00000 0.00000 2.07056 R13 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R14 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R15 2.06991 0.00000 0.00000 0.00000 0.00000 2.06991 R16 2.90549 0.00000 0.00000 0.00000 0.00000 2.90549 R17 2.07044 -0.00000 0.00000 -0.00000 -0.00000 2.07044 R18 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R19 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A1 1.80240 -0.00000 0.00000 -0.00000 -0.00000 1.80240 A2 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A3 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A4 1.96761 0.00000 0.00000 0.00000 0.00000 1.96761 A5 1.92062 -0.00000 0.00000 -0.00000 -0.00000 1.92061 A6 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A7 1.68110 -0.00000 0.00000 0.00000 0.00000 1.68110 A8 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A9 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 A10 1.91154 -0.00000 0.00000 -0.00000 -0.00000 1.91154 A11 2.05233 0.00000 0.00000 0.00000 0.00000 2.05233 A12 1.84674 -0.00000 0.00000 -0.00000 -0.00000 1.84674 A13 1.81345 0.00000 0.00000 0.00000 0.00000 1.81345 A14 1.89064 0.00000 0.00000 0.00000 0.00000 1.89064 A15 2.00788 -0.00000 0.00000 -0.00000 -0.00000 2.00788 A16 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A17 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A18 1.86379 -0.00000 0.00000 -0.00000 -0.00000 1.86379 A19 1.90325 -0.00000 0.00000 0.00000 0.00000 1.90325 A20 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A21 1.95232 0.00000 0.00000 0.00000 0.00000 1.95232 A22 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A23 1.94003 0.00000 0.00000 0.00000 0.00000 1.94003 A24 1.85950 -0.00000 0.00000 -0.00000 -0.00000 1.85950 A25 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A26 1.95552 -0.00000 0.00000 -0.00000 -0.00000 1.95552 A27 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A28 1.93949 0.00000 0.00000 0.00000 0.00000 1.93949 A29 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A30 1.86159 0.00000 0.00000 -0.00000 -0.00000 1.86159 A31 2.01103 0.00000 0.00000 0.00000 0.00000 2.01103 A32 1.88338 -0.00000 0.00000 0.00000 0.00000 1.88338 A33 1.87644 -0.00000 0.00000 0.00000 0.00000 1.87644 A34 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A35 1.92061 -0.00000 0.00000 -0.00000 -0.00000 1.92061 A36 1.84250 0.00000 0.00000 -0.00000 -0.00000 1.84250 A37 1.95030 -0.00000 0.00000 -0.00000 -0.00000 1.95030 A38 1.94202 0.00000 0.00000 0.00000 0.00000 1.94202 A39 1.94994 0.00000 0.00000 0.00000 0.00000 1.94994 A40 1.87108 -0.00000 0.00000 -0.00000 -0.00000 1.87108 A41 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A42 1.87138 -0.00000 0.00000 0.00000 0.00000 1.87138 D1 0.27404 -0.00000 0.00000 0.00000 0.00000 0.27404 D2 -1.70615 0.00000 0.00000 0.00000 0.00000 -1.70614 D3 2.46588 0.00000 0.00000 0.00000 0.00000 2.46588 D4 2.41386 -0.00000 0.00000 0.00000 0.00000 2.41387 D5 0.43368 0.00000 0.00000 0.00000 0.00000 0.43368 D6 -1.67748 0.00000 0.00000 0.00000 0.00000 -1.67748 D7 -1.77492 0.00000 0.00000 0.00000 0.00000 -1.77492 D8 2.52808 0.00000 0.00000 0.00000 0.00000 2.52808 D9 0.41692 0.00000 0.00000 0.00000 0.00000 0.41692 D10 -0.65547 0.00000 0.00000 -0.00000 -0.00000 -0.65547 D11 -2.80521 -0.00000 0.00000 -0.00000 -0.00000 -2.80521 D12 1.41906 0.00000 0.00000 -0.00000 -0.00000 1.41906 D13 -2.80878 0.00000 0.00000 0.00000 0.00000 -2.80878 D14 1.32467 0.00000 0.00000 0.00000 0.00000 1.32467 D15 -0.73425 0.00000 0.00000 0.00000 0.00000 -0.73425 D16 1.39224 0.00000 0.00000 -0.00000 -0.00000 1.39224 D17 -0.75750 -0.00000 0.00000 -0.00000 -0.00000 -0.75751 D18 -2.81642 -0.00000 0.00000 -0.00000 -0.00000 -2.81642 D19 0.16536 -0.00000 0.00000 -0.00000 -0.00000 0.16536 D20 -1.88366 0.00000 0.00000 -0.00000 -0.00000 -1.88366 D21 2.31598 0.00000 0.00000 -0.00000 -0.00000 2.31597 D22 2.15212 -0.00000 0.00000 -0.00000 -0.00000 2.15211 D23 0.10309 -0.00000 0.00000 -0.00000 -0.00000 0.10309 D24 -1.98046 -0.00000 0.00000 -0.00000 -0.00000 -1.98046 D25 -2.02340 -0.00000 0.00000 -0.00000 -0.00000 -2.02341 D26 2.21076 -0.00000 0.00000 -0.00000 -0.00000 2.21075 D27 0.12721 -0.00000 0.00000 -0.00000 -0.00000 0.12721 D28 -1.03168 -0.00000 0.00000 -0.00000 -0.00000 -1.03168 D29 1.12343 -0.00000 0.00000 -0.00000 -0.00000 1.12343 D30 3.10325 -0.00000 0.00000 -0.00000 -0.00000 3.10325 D31 0.96168 -0.00000 0.00000 0.00000 0.00000 0.96168 D32 3.11679 0.00000 0.00000 0.00000 0.00000 3.11679 D33 -1.18657 0.00000 0.00000 0.00000 0.00000 -1.18657 D34 3.10275 0.00000 0.00000 -0.00000 -0.00000 3.10275 D35 -1.02532 0.00000 0.00000 0.00000 0.00000 -1.02532 D36 0.95450 0.00000 0.00000 0.00000 0.00000 0.95450 D37 -0.57686 0.00000 0.00000 0.00000 0.00000 -0.57685 D38 1.49786 0.00000 0.00000 0.00000 0.00000 1.49786 D39 -2.72990 -0.00000 0.00000 0.00000 0.00000 -2.72990 D40 1.44689 0.00000 0.00000 0.00000 0.00000 1.44689 D41 -2.76158 0.00000 0.00000 0.00000 0.00000 -2.76158 D42 -0.70615 0.00000 0.00000 0.00000 0.00000 -0.70615 D43 -2.75804 0.00000 0.00000 0.00000 0.00000 -2.75804 D44 -0.68332 -0.00000 0.00000 0.00000 0.00000 -0.68332 D45 1.37210 -0.00000 0.00000 0.00000 0.00000 1.37210 D46 0.84078 -0.00000 0.00000 -0.00000 -0.00000 0.84078 D47 3.00012 -0.00000 0.00000 -0.00000 -0.00000 3.00012 D48 -1.23590 -0.00000 0.00000 -0.00000 -0.00000 -1.23590 D49 -1.23953 -0.00000 0.00000 -0.00000 -0.00000 -1.23954 D50 0.91981 -0.00000 0.00000 -0.00000 -0.00000 0.91981 D51 2.96698 0.00000 0.00000 -0.00000 -0.00000 2.96698 D52 3.00112 0.00000 0.00000 -0.00000 -0.00000 3.00112 D53 -1.12273 0.00000 0.00000 -0.00000 -0.00000 -1.12273 D54 0.92444 0.00000 0.00000 -0.00000 -0.00000 0.92444 D55 1.06550 -0.00000 0.00000 0.00000 0.00000 1.06550 D56 -3.12678 -0.00000 0.00000 -0.00000 -0.00000 -3.12678 D57 -1.03573 0.00000 0.00000 0.00000 0.00000 -1.03573 D58 -1.06917 -0.00000 0.00000 -0.00000 -0.00000 -1.06917 D59 1.02174 -0.00000 0.00000 -0.00000 -0.00000 1.02174 D60 3.11279 0.00000 0.00000 0.00000 0.00000 3.11279 D61 -3.09309 0.00000 0.00000 0.00000 0.00000 -3.09309 D62 -1.00219 -0.00000 0.00000 -0.00000 -0.00000 -1.00219 D63 1.08886 0.00000 0.00000 0.00000 0.00000 1.08886 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.078860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 0.000001 -0.000000 2 14 0 0.000001 0.000001 1.885023 3 6 0 1.876703 0.000001 2.092876 4 6 0 2.410243 0.247672 0.658821 5 6 0 1.450824 -0.407839 -0.355412 6 1 0 1.714449 -0.134466 -1.380715 7 1 0 1.546946 -1.496761 -0.286125 8 1 0 2.445716 1.325693 0.466080 9 1 0 3.430598 -0.124553 0.534191 10 1 0 2.183692 -0.989035 2.448778 11 1 0 2.262161 0.726903 2.810329 12 9 0 -0.609520 -1.404747 2.441827 13 6 0 -0.969613 1.355177 2.746853 14 6 0 -0.528390 2.789834 2.413604 15 1 0 -0.639659 3.010659 1.349151 16 1 0 -1.124183 3.524799 2.960151 17 1 0 0.518569 2.962346 2.675946 18 1 0 -2.028737 1.220127 2.501048 19 1 0 -0.893478 1.179932 3.825748 20 1 0 -0.745200 -0.663848 -0.442229 21 1 0 -0.208781 1.008568 -0.373671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885023 0.000000 3 C 2.811075 1.888177 0.000000 4 C 2.510907 2.715543 1.550006 0.000000 5 C 1.548399 2.700143 2.518297 1.542352 0.000000 6 H 2.205400 3.690862 3.479977 2.188577 1.093379 7 H 2.171452 3.057322 2.829961 2.163620 1.095350 8 H 2.820676 3.122880 2.174327 1.095691 2.160970 9 H 3.474173 3.689073 2.204451 1.093256 2.188870 10 H 3.426838 2.462624 1.095035 2.187399 2.956073 11 H 3.680178 2.549892 1.091652 2.209202 3.459454 12 F 2.882249 1.629375 2.876871 3.876670 3.614332 13 C 3.212765 1.876008 3.219581 4.124303 4.311704 14 C 3.726641 2.888211 3.697365 4.263498 4.670102 15 H 3.360571 3.124162 3.993653 4.172836 4.354513 16 H 4.738194 3.852776 4.709743 5.341146 5.752326 17 H 4.025554 3.109656 3.310587 3.875136 4.627783 18 H 3.443796 2.446216 4.111906 4.903469 4.787169 19 H 4.102060 2.440688 3.474045 4.670450 5.049641 20 H 1.091598 2.532216 3.706996 3.464101 2.212600 21 H 1.095639 2.482437 3.383829 2.916211 2.181933 6 7 8 9 10 6 H 0.000000 7 H 1.755572 0.000000 8 H 2.465252 3.056117 0.000000 9 H 2.571406 2.470632 1.754379 0.000000 10 H 3.951645 2.853582 3.059038 2.442898 0.000000 11 H 4.313560 3.878691 2.426468 2.696484 1.755368 12 F 4.650407 3.478583 4.548994 4.647638 2.823986 13 C 5.143933 4.864728 4.106978 5.142697 3.940496 14 C 5.289492 5.474528 3.844719 5.263025 4.651502 15 H 4.783912 5.269934 3.624702 5.201991 5.017773 16 H 6.347532 6.548992 4.878589 6.320528 5.619451 17 H 5.241839 5.451152 3.357981 4.753522 4.293908 18 H 5.560077 5.285388 4.916601 5.956596 4.756857 19 H 5.969605 5.479768 4.739075 5.588709 4.008670 20 H 2.685307 2.443777 3.868493 4.322213 4.128205 21 H 2.453463 3.060541 2.802160 3.918323 4.204826 11 12 13 14 15 11 H 0.000000 12 F 3.595314 0.000000 13 C 3.292890 2.799980 0.000000 14 C 3.492886 4.195460 1.537522 0.000000 15 H 3.971291 4.548699 2.191589 1.092797 0.000000 16 H 4.395224 4.983368 2.185553 1.092637 1.759097 17 H 2.838200 4.516514 2.191507 1.093026 1.761877 18 H 4.330212 2.984569 1.095629 2.173170 2.542127 19 H 3.345799 2.945579 1.095683 2.172378 3.090230 20 H 4.643010 2.980792 3.781147 4.486726 4.089277 21 H 4.040142 3.729840 3.230584 3.323246 2.676218 16 17 18 19 20 16 H 0.000000 17 H 1.759477 0.000000 18 H 2.518036 3.091065 0.000000 19 H 2.510156 2.548122 1.745067 0.000000 20 H 5.409674 4.946656 3.722863 4.651574 0.000000 21 H 4.275949 3.694110 3.408960 4.258321 1.757675 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 0.821908 0.056549 1.394794 2 14 0 -0.292376 0.536897 -0.047756 3 6 0 0.764016 -0.253445 -1.398537 4 6 0 1.821736 -1.070690 -0.613771 5 6 0 2.149894 -0.336746 0.702469 6 1 0 2.783387 -0.950551 1.348539 7 1 0 2.719996 0.570094 0.473523 8 1 0 1.412812 -2.058788 -0.375063 9 1 0 2.724798 -1.242239 -1.205598 10 1 0 1.246683 0.546150 -1.970184 11 1 0 0.214532 -0.866230 -2.115660 12 9 0 -0.294150 2.155475 -0.235017 13 6 0 -2.096402 0.031860 0.051398 14 6 0 -2.347656 -1.479734 0.177604 15 1 0 -1.900018 -1.890061 1.086151 16 1 0 -3.416776 -1.702043 0.215222 17 1 0 -1.932095 -2.031052 -0.669782 18 1 0 -2.548326 0.560782 0.897807 19 1 0 -2.597703 0.422628 -0.841082 20 1 0 0.950764 0.847133 2.136386 21 1 0 0.401578 -0.808427 1.919736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0990652 1.3444806 1.1181884 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 486.5791721422 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.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) = -626.034463371 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0032 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 0.000000297 0.000001121 -0.000000864 2 14 -0.000000525 0.000000218 -0.000000625 3 6 -0.000000771 -0.000001187 0.000000270 4 6 0.000000026 -0.000000581 0.000000682 5 6 0.000000323 0.000000590 -0.000000086 6 1 0.000001006 0.000001036 0.000000090 7 1 -0.000000292 0.000000445 -0.000000824 8 1 0.000000855 -0.000000425 0.000001365 9 1 0.000000037 -0.000001015 0.000000988 10 1 -0.000001448 -0.000001501 -0.000000116 11 1 -0.000000710 -0.000001764 0.000000857 12 9 -0.000001644 -0.000000044 -0.000001900 13 6 -0.000000416 -0.000000101 -0.000000429 14 6 0.000000595 -0.000000017 0.000000723 15 1 0.000001274 0.000000670 0.000000760 16 1 0.000000715 -0.000000054 0.000000834 17 1 0.000000549 -0.000000753 0.000001339 18 1 -0.000000249 0.000000749 -0.000001018 19 1 -0.000000989 -0.000000682 -0.000000432 20 1 0.000000228 0.000001830 -0.000001442 21 1 0.000001138 0.000001464 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000019 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 DE= -3.50D-11 DEPred=-3.08D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 1.39D-05 DXMaxT set to 1.00D-01 ITU= 0 0 Eigenvalues --- 0.00270 0.00461 0.00690 0.01085 0.02227 Eigenvalues --- 0.02278 0.03519 0.04037 0.04367 0.04789 Eigenvalues --- 0.04907 0.04929 0.05298 0.05320 0.05385 Eigenvalues --- 0.05439 0.05829 0.05948 0.06088 0.07036 Eigenvalues --- 0.07125 0.07629 0.07695 0.07986 0.08977 Eigenvalues --- 0.09684 0.10027 0.11613 0.12602 0.13688 Eigenvalues --- 0.16000 0.16000 0.16000 0.19257 0.19665 Eigenvalues --- 0.20278 0.20700 0.20940 0.21926 0.26778 Eigenvalues --- 0.26999 0.27207 0.28740 0.34163 0.34164 Eigenvalues --- 0.34169 0.34170 0.34202 0.34237 0.34425 Eigenvalues --- 0.34439 0.34465 0.34491 0.34510 0.34622 Eigenvalues --- 0.34629 0.45933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.34713628D-13. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69615054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000124 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 3.56218 0.00000 0.00000 0.00000 0.00000 3.56218 R2 2.92605 -0.00000 0.00000 -0.00000 -0.00000 2.92605 R3 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R4 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 R5 3.56814 -0.00000 0.00000 -0.00000 -0.00000 3.56814 R6 3.07907 0.00000 0.00000 0.00000 0.00000 3.07907 R7 3.54514 -0.00000 0.00000 -0.00000 -0.00000 3.54514 R8 2.92909 -0.00000 0.00000 -0.00000 -0.00000 2.92909 R9 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 R10 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R11 2.91462 -0.00000 0.00000 -0.00000 -0.00000 2.91462 R12 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 R13 2.06595 0.00000 0.00000 0.00000 0.00000 2.06596 R14 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R15 2.06991 0.00000 0.00000 0.00000 0.00000 2.06991 R16 2.90549 -0.00000 0.00000 -0.00000 -0.00000 2.90549 R17 2.07044 -0.00000 0.00000 -0.00000 -0.00000 2.07044 R18 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R19 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A1 1.80240 -0.00000 0.00000 -0.00000 -0.00000 1.80240 A2 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A3 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A4 1.96761 0.00000 0.00000 0.00000 0.00000 1.96761 A5 1.92061 0.00000 0.00000 0.00000 0.00000 1.92061 A6 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A7 1.68110 0.00000 0.00000 0.00000 0.00000 1.68110 A8 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A9 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 A10 1.91154 -0.00000 0.00000 -0.00000 -0.00000 1.91154 A11 2.05233 0.00000 0.00000 0.00000 0.00000 2.05233 A12 1.84674 0.00000 0.00000 -0.00000 -0.00000 1.84674 A13 1.81345 -0.00000 0.00000 -0.00000 -0.00000 1.81345 A14 1.89064 0.00000 0.00000 0.00000 0.00000 1.89064 A15 2.00788 0.00000 0.00000 0.00000 0.00000 2.00788 A16 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A17 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A18 1.86379 -0.00000 0.00000 -0.00000 -0.00000 1.86379 A19 1.90325 0.00000 0.00000 0.00000 0.00000 1.90325 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.95232 -0.00000 0.00000 0.00000 0.00000 1.95232 A22 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A23 1.94003 -0.00000 0.00000 -0.00000 -0.00000 1.94003 A24 1.85950 -0.00000 0.00000 -0.00000 -0.00000 1.85950 A25 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A26 1.95552 -0.00000 0.00000 0.00000 0.00000 1.95552 A27 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A28 1.93949 0.00000 0.00000 -0.00000 -0.00000 1.93949 A29 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A30 1.86159 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A31 2.01103 0.00000 0.00000 -0.00000 -0.00000 2.01103 A32 1.88338 0.00000 0.00000 0.00000 0.00000 1.88338 A33 1.87644 -0.00000 0.00000 -0.00000 -0.00000 1.87644 A34 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A35 1.92061 -0.00000 0.00000 -0.00000 -0.00000 1.92061 A36 1.84250 0.00000 0.00000 0.00000 0.00000 1.84250 A37 1.95030 -0.00000 0.00000 -0.00000 -0.00000 1.95030 A38 1.94202 -0.00000 0.00000 -0.00000 -0.00000 1.94202 A39 1.94994 0.00000 0.00000 -0.00000 -0.00000 1.94994 A40 1.87108 0.00000 0.00000 0.00000 0.00000 1.87108 A41 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A42 1.87138 0.00000 0.00000 0.00000 0.00000 1.87138 D1 0.27404 -0.00000 0.00000 0.00000 0.00000 0.27404 D2 -1.70614 0.00000 0.00000 0.00000 0.00000 -1.70614 D3 2.46588 0.00000 0.00000 0.00000 0.00000 2.46588 D4 2.41387 -0.00000 0.00000 0.00000 0.00000 2.41387 D5 0.43368 0.00000 0.00000 0.00000 0.00000 0.43368 D6 -1.67748 0.00000 0.00000 0.00000 0.00000 -1.67748 D7 -1.77492 -0.00000 0.00000 0.00000 0.00000 -1.77492 D8 2.52808 0.00000 0.00000 0.00000 0.00000 2.52808 D9 0.41692 0.00000 0.00000 0.00000 0.00000 0.41692 D10 -0.65547 -0.00000 0.00000 -0.00000 -0.00000 -0.65547 D11 -2.80521 -0.00000 0.00000 -0.00000 -0.00000 -2.80521 D12 1.41906 0.00000 0.00000 -0.00000 -0.00000 1.41906 D13 -2.80878 0.00000 0.00000 -0.00000 -0.00000 -2.80878 D14 1.32467 0.00000 0.00000 -0.00000 -0.00000 1.32467 D15 -0.73425 0.00000 0.00000 -0.00000 -0.00000 -0.73425 D16 1.39224 -0.00000 0.00000 -0.00000 -0.00000 1.39223 D17 -0.75751 -0.00000 0.00000 -0.00000 -0.00000 -0.75751 D18 -2.81642 -0.00000 0.00000 -0.00000 -0.00000 -2.81642 D19 0.16536 0.00000 0.00000 -0.00000 -0.00000 0.16536 D20 -1.88366 -0.00000 0.00000 -0.00000 -0.00000 -1.88367 D21 2.31597 -0.00000 0.00000 -0.00000 -0.00000 2.31597 D22 2.15211 -0.00000 0.00000 -0.00000 -0.00000 2.15211 D23 0.10309 -0.00000 0.00000 -0.00000 -0.00000 0.10308 D24 -1.98046 -0.00000 0.00000 -0.00000 -0.00000 -1.98046 D25 -2.02341 -0.00000 0.00000 -0.00000 -0.00000 -2.02341 D26 2.21075 -0.00000 0.00000 -0.00000 -0.00000 2.21075 D27 0.12721 -0.00000 0.00000 -0.00000 -0.00000 0.12720 D28 -1.03168 -0.00000 0.00000 -0.00000 -0.00000 -1.03169 D29 1.12343 -0.00000 0.00000 -0.00000 -0.00000 1.12343 D30 3.10325 -0.00000 0.00000 -0.00000 -0.00000 3.10325 D31 0.96168 0.00000 0.00000 0.00000 0.00000 0.96168 D32 3.11679 0.00000 0.00000 0.00000 0.00000 3.11679 D33 -1.18657 0.00000 0.00000 0.00000 0.00000 -1.18657 D34 3.10275 0.00000 0.00000 0.00000 0.00000 3.10275 D35 -1.02532 0.00000 0.00000 0.00000 0.00000 -1.02532 D36 0.95450 0.00000 0.00000 0.00000 0.00000 0.95450 D37 -0.57685 -0.00000 0.00000 0.00000 0.00000 -0.57685 D38 1.49786 0.00000 0.00000 0.00000 0.00000 1.49786 D39 -2.72990 -0.00000 0.00000 0.00000 0.00000 -2.72990 D40 1.44689 -0.00000 0.00000 0.00000 0.00000 1.44689 D41 -2.76158 0.00000 0.00000 0.00000 0.00000 -2.76158 D42 -0.70615 -0.00000 0.00000 0.00000 0.00000 -0.70615 D43 -2.75804 -0.00000 0.00000 0.00000 0.00000 -2.75804 D44 -0.68332 0.00000 0.00000 0.00000 0.00000 -0.68332 D45 1.37210 -0.00000 0.00000 0.00000 0.00000 1.37210 D46 0.84078 0.00000 0.00000 0.00000 0.00000 0.84078 D47 3.00012 0.00000 0.00000 0.00000 0.00000 3.00012 D48 -1.23590 0.00000 0.00000 0.00000 0.00000 -1.23590 D49 -1.23954 0.00000 0.00000 0.00000 0.00000 -1.23954 D50 0.91981 -0.00000 0.00000 0.00000 0.00000 0.91981 D51 2.96698 -0.00000 0.00000 0.00000 0.00000 2.96698 D52 3.00112 0.00000 0.00000 0.00000 0.00000 3.00112 D53 -1.12273 0.00000 0.00000 0.00000 0.00000 -1.12273 D54 0.92444 -0.00000 0.00000 0.00000 0.00000 0.92444 D55 1.06550 0.00000 0.00000 0.00000 0.00000 1.06550 D56 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12678 D57 -1.03573 0.00000 0.00000 0.00000 0.00000 -1.03573 D58 -1.06917 -0.00000 0.00000 0.00000 0.00000 -1.06917 D59 1.02174 -0.00000 0.00000 0.00000 0.00000 1.02174 D60 3.11279 -0.00000 0.00000 0.00000 0.00000 3.11279 D61 -3.09309 -0.00000 0.00000 0.00000 0.00000 -3.09309 D62 -1.00219 0.00000 0.00000 0.00000 0.00000 -1.00219 D63 1.08886 0.00000 0.00000 0.00000 0.00000 1.08886 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=-4.897174D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.885 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5484 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8882 -DE/DX = 0.0 ! ! R6 R(2,12) 1.6294 -DE/DX = 0.0 ! ! R7 R(2,13) 1.876 -DE/DX = 0.0 ! ! R8 R(3,4) 1.55 -DE/DX = 0.0 ! ! R9 R(3,10) 1.095 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0917 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5424 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0957 -DE/DX = 0.0 ! ! R13 R(4,9) 1.0933 -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) 1.5375 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0956 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0957 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0928 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,17) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.2697 -DE/DX = 0.0 ! ! A2 A(2,1,20) 113.8987 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.941 -DE/DX = 0.0 ! ! A4 A(5,1,20) 112.7355 -DE/DX = 0.0 ! ! A5 A(5,1,21) 110.0431 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.9514 -DE/DX = 0.0 ! ! A7 A(1,2,3) 96.32 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.9822 -DE/DX = 0.0 ! ! A9 A(1,2,13) 117.3481 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.5234 -DE/DX = 0.0 ! ! A11 A(3,2,13) 117.5898 -DE/DX = 0.0 ! ! A12 A(12,2,13) 105.8102 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.9031 -DE/DX = 0.0 ! ! A14 A(2,3,10) 108.3259 -DE/DX = 0.0 ! ! A15 A(2,3,11) 115.043 -DE/DX = 0.0 ! ! A16 A(4,3,10) 110.3969 -DE/DX = 0.0 ! ! A17 A(4,3,11) 112.3407 -DE/DX = 0.0 ! ! A18 A(10,3,11) 106.7874 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0483 -DE/DX = 0.0 ! ! A20 A(3,4,8) 109.3358 -DE/DX = 0.0 ! ! A21 A(3,4,9) 111.8596 -DE/DX = 0.0 ! ! A22 A(5,4,8) 108.8213 -DE/DX = 0.0 ! ! A23 A(5,4,9) 111.1556 -DE/DX = 0.0 ! ! A24 A(8,4,9) 106.5417 -DE/DX = 0.0 ! ! A25 A(1,5,4) 108.6608 -DE/DX = 0.0 ! ! A26 A(1,5,6) 112.0431 -DE/DX = 0.0 ! ! A27 A(1,5,7) 109.2417 -DE/DX = 0.0 ! ! A28 A(4,5,6) 111.1248 -DE/DX = 0.0 ! ! A29 A(4,5,7) 109.0461 -DE/DX = 0.0 ! ! A30 A(6,5,7) 106.6615 -DE/DX = 0.0 ! ! A31 A(2,13,14) 115.2236 -DE/DX = 0.0 ! ! A32 A(2,13,18) 107.9099 -DE/DX = 0.0 ! ! A33 A(2,13,19) 107.512 -DE/DX = 0.0 ! ! A34 A(14,13,18) 110.1084 -DE/DX = 0.0 ! ! A35 A(14,13,19) 110.0429 -DE/DX = 0.0 ! ! A36 A(18,13,19) 105.5673 -DE/DX = 0.0 ! ! A37 A(13,14,15) 111.7438 -DE/DX = 0.0 ! ! A38 A(13,14,16) 111.2694 -DE/DX = 0.0 ! ! A39 A(13,14,17) 111.7233 -DE/DX = 0.0 ! ! A40 A(15,14,16) 107.2049 -DE/DX = 0.0 ! ! A41 A(15,14,17) 107.423 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.2221 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 15.7012 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -97.7549 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 141.2845 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 138.3043 -DE/DX = 0.0 ! ! D5 D(20,1,2,12) 24.8482 -DE/DX = 0.0 ! ! D6 D(20,1,2,13) -96.1124 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -101.6955 -DE/DX = 0.0 ! ! D8 D(21,1,2,12) 144.8484 -DE/DX = 0.0 ! ! D9 D(21,1,2,13) 23.8878 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -37.5556 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -160.7268 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) 81.3062 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -160.931 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 75.8978 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) -42.0692 -DE/DX = 0.0 ! ! D16 D(21,1,5,4) 79.7693 -DE/DX = 0.0 ! ! D17 D(21,1,5,6) -43.4019 -DE/DX = 0.0 ! ! D18 D(21,1,5,7) -161.3689 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 9.4745 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -107.926 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) 132.6955 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) 123.307 -DE/DX = 0.0 ! ! D23 D(12,2,3,10) 5.9064 -DE/DX = 0.0 ! ! D24 D(12,2,3,11) -113.472 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) -115.9326 -DE/DX = 0.0 ! ! D26 D(13,2,3,10) 126.6668 -DE/DX = 0.0 ! ! D27 D(13,2,3,11) 7.2884 -DE/DX = 0.0 ! ! D28 D(1,2,13,14) -59.1112 -DE/DX = 0.0 ! ! D29 D(1,2,13,18) 64.3676 -DE/DX = 0.0 ! ! D30 D(1,2,13,19) 177.8031 -DE/DX = 0.0 ! ! D31 D(3,2,13,14) 55.1002 -DE/DX = 0.0 ! ! D32 D(3,2,13,18) 178.5789 -DE/DX = 0.0 ! ! D33 D(3,2,13,19) -67.9855 -DE/DX = 0.0 ! ! D34 D(12,2,13,14) 177.7746 -DE/DX = 0.0 ! ! D35 D(12,2,13,18) -58.7466 -DE/DX = 0.0 ! ! D36 D(12,2,13,19) 54.6889 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -33.0512 -DE/DX = 0.0 ! ! D38 D(2,3,4,8) 85.8213 -DE/DX = 0.0 ! ! D39 D(2,3,4,9) -156.4116 -DE/DX = 0.0 ! ! D40 D(10,3,4,5) 82.9008 -DE/DX = 0.0 ! ! D41 D(10,3,4,8) -158.2267 -DE/DX = 0.0 ! ! D42 D(10,3,4,9) -40.4595 -DE/DX = 0.0 ! ! D43 D(11,3,4,5) -158.024 -DE/DX = 0.0 ! ! D44 D(11,3,4,8) -39.1515 -DE/DX = 0.0 ! ! D45 D(11,3,4,9) 78.6157 -DE/DX = 0.0 ! ! D46 D(3,4,5,1) 48.173 -DE/DX = 0.0 ! ! D47 D(3,4,5,6) 171.8941 -DE/DX = 0.0 ! ! D48 D(3,4,5,7) -70.8117 -DE/DX = 0.0 ! ! D49 D(8,4,5,1) -71.0202 -DE/DX = 0.0 ! ! D50 D(8,4,5,6) 52.701 -DE/DX = 0.0 ! ! D51 D(8,4,5,7) 169.9952 -DE/DX = 0.0 ! ! D52 D(9,4,5,1) 171.9513 -DE/DX = 0.0 ! ! D53 D(9,4,5,6) -64.3275 -DE/DX = 0.0 ! ! D54 D(9,4,5,7) 52.9667 -DE/DX = 0.0 ! ! D55 D(2,13,14,15) 61.0487 -DE/DX = 0.0 ! ! D56 D(2,13,14,16) -179.1511 -DE/DX = 0.0 ! ! D57 D(2,13,14,17) -59.3429 -DE/DX = 0.0 ! ! D58 D(18,13,14,15) -61.2589 -DE/DX = 0.0 ! ! D59 D(18,13,14,16) 58.5413 -DE/DX = 0.0 ! ! D60 D(18,13,14,17) 178.3495 -DE/DX = 0.0 ! ! D61 D(19,13,14,15) -177.2212 -DE/DX = 0.0 ! ! D62 D(19,13,14,16) -57.421 -DE/DX = 0.0 ! ! D63 D(19,13,14,17) 62.3872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 0.000001 -0.000000 2 14 0 0.000001 0.000001 1.885023 3 6 0 1.876703 0.000001 2.092876 4 6 0 2.410243 0.247672 0.658821 5 6 0 1.450824 -0.407839 -0.355412 6 1 0 1.714449 -0.134466 -1.380715 7 1 0 1.546946 -1.496761 -0.286125 8 1 0 2.445716 1.325693 0.466080 9 1 0 3.430598 -0.124553 0.534191 10 1 0 2.183692 -0.989035 2.448778 11 1 0 2.262161 0.726903 2.810329 12 9 0 -0.609520 -1.404747 2.441827 13 6 0 -0.969613 1.355177 2.746853 14 6 0 -0.528390 2.789834 2.413604 15 1 0 -0.639659 3.010659 1.349151 16 1 0 -1.124183 3.524799 2.960151 17 1 0 0.518569 2.962346 2.675946 18 1 0 -2.028737 1.220127 2.501048 19 1 0 -0.893478 1.179932 3.825748 20 1 0 -0.745200 -0.663848 -0.442229 21 1 0 -0.208781 1.008568 -0.373671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885023 0.000000 3 C 2.811075 1.888177 0.000000 4 C 2.510907 2.715543 1.550006 0.000000 5 C 1.548399 2.700143 2.518297 1.542352 0.000000 6 H 2.205400 3.690862 3.479977 2.188577 1.093379 7 H 2.171452 3.057322 2.829961 2.163620 1.095350 8 H 2.820676 3.122880 2.174327 1.095691 2.160970 9 H 3.474173 3.689073 2.204451 1.093256 2.188870 10 H 3.426838 2.462624 1.095035 2.187399 2.956073 11 H 3.680178 2.549892 1.091652 2.209202 3.459454 12 F 2.882249 1.629375 2.876871 3.876670 3.614332 13 C 3.212765 1.876008 3.219581 4.124303 4.311704 14 C 3.726641 2.888211 3.697365 4.263498 4.670102 15 H 3.360571 3.124162 3.993653 4.172836 4.354513 16 H 4.738194 3.852776 4.709743 5.341146 5.752326 17 H 4.025554 3.109656 3.310587 3.875136 4.627783 18 H 3.443796 2.446216 4.111906 4.903469 4.787169 19 H 4.102060 2.440688 3.474045 4.670450 5.049641 20 H 1.091598 2.532216 3.706996 3.464101 2.212600 21 H 1.095639 2.482437 3.383829 2.916211 2.181933 6 7 8 9 10 6 H 0.000000 7 H 1.755572 0.000000 8 H 2.465252 3.056117 0.000000 9 H 2.571406 2.470632 1.754379 0.000000 10 H 3.951645 2.853582 3.059038 2.442898 0.000000 11 H 4.313560 3.878691 2.426468 2.696484 1.755368 12 F 4.650407 3.478583 4.548994 4.647638 2.823986 13 C 5.143933 4.864728 4.106978 5.142697 3.940496 14 C 5.289492 5.474528 3.844719 5.263025 4.651502 15 H 4.783912 5.269934 3.624702 5.201991 5.017773 16 H 6.347532 6.548992 4.878589 6.320528 5.619451 17 H 5.241839 5.451152 3.357981 4.753522 4.293908 18 H 5.560077 5.285388 4.916601 5.956596 4.756857 19 H 5.969605 5.479768 4.739075 5.588709 4.008670 20 H 2.685307 2.443777 3.868493 4.322213 4.128205 21 H 2.453463 3.060541 2.802160 3.918323 4.204826 11 12 13 14 15 11 H 0.000000 12 F 3.595314 0.000000 13 C 3.292890 2.799980 0.000000 14 C 3.492886 4.195460 1.537522 0.000000 15 H 3.971291 4.548699 2.191589 1.092797 0.000000 16 H 4.395224 4.983368 2.185553 1.092637 1.759097 17 H 2.838200 4.516514 2.191507 1.093026 1.761877 18 H 4.330212 2.984569 1.095629 2.173170 2.542127 19 H 3.345799 2.945579 1.095683 2.172378 3.090230 20 H 4.643010 2.980792 3.781147 4.486726 4.089277 21 H 4.040142 3.729840 3.230584 3.323246 2.676218 16 17 18 19 20 16 H 0.000000 17 H 1.759477 0.000000 18 H 2.518036 3.091065 0.000000 19 H 2.510156 2.548122 1.745067 0.000000 20 H 5.409674 4.946656 3.722863 4.651574 0.000000 21 H 4.275949 3.694110 3.408960 4.258321 1.757675 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 0.821908 0.056549 1.394794 2 14 0 -0.292376 0.536897 -0.047756 3 6 0 0.764016 -0.253445 -1.398537 4 6 0 1.821736 -1.070690 -0.613771 5 6 0 2.149894 -0.336746 0.702469 6 1 0 2.783387 -0.950551 1.348539 7 1 0 2.719996 0.570094 0.473523 8 1 0 1.412812 -2.058788 -0.375063 9 1 0 2.724798 -1.242239 -1.205598 10 1 0 1.246683 0.546150 -1.970184 11 1 0 0.214532 -0.866230 -2.115660 12 9 0 -0.294150 2.155475 -0.235017 13 6 0 -2.096402 0.031860 0.051398 14 6 0 -2.347656 -1.479734 0.177604 15 1 0 -1.900018 -1.890061 1.086151 16 1 0 -3.416776 -1.702043 0.215222 17 1 0 -1.932095 -2.031052 -0.669782 18 1 0 -2.548326 0.560782 0.897807 19 1 0 -2.597703 0.422628 -0.841082 20 1 0 0.950764 0.847133 2.136386 21 1 0 0.401578 -0.808427 1.919736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0990652 1.3444806 1.1181884 ********************************************************************** 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 -- -66.10964 -24.64782 -10.17173 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15278 -10.15255 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47216 -0.46860 -0.45085 -0.43869 -0.43132 Alpha occ. eigenvalues -- -0.42216 -0.41153 -0.37843 -0.37625 -0.36812 Alpha occ. eigenvalues -- -0.35921 -0.35472 -0.34038 -0.33044 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04939 0.05361 0.05668 Alpha virt. eigenvalues -- 0.06875 0.07181 0.07508 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10446 0.10898 0.12182 Alpha virt. eigenvalues -- 0.12249 0.12925 0.13106 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14941 0.15255 0.16146 0.17424 Alpha virt. eigenvalues -- 0.17596 0.18215 0.19565 0.20335 0.20778 Alpha virt. eigenvalues -- 0.21182 0.21916 0.22979 0.23766 0.24739 Alpha virt. eigenvalues -- 0.25463 0.26355 0.27778 0.28766 0.29160 Alpha virt. eigenvalues -- 0.29823 0.30377 0.31741 0.33205 0.34114 Alpha virt. eigenvalues -- 0.34238 0.34820 0.35665 0.36660 0.38197 Alpha virt. eigenvalues -- 0.38776 0.39365 0.41732 0.42023 0.43337 Alpha virt. eigenvalues -- 0.44567 0.46486 0.46951 0.47242 0.48661 Alpha virt. eigenvalues -- 0.52119 0.53040 0.53802 0.54474 0.55803 Alpha virt. eigenvalues -- 0.56759 0.57603 0.59136 0.60161 0.61167 Alpha virt. eigenvalues -- 0.62015 0.62495 0.63765 0.64070 0.65543 Alpha virt. eigenvalues -- 0.66371 0.67396 0.67778 0.70187 0.71178 Alpha virt. eigenvalues -- 0.71524 0.72964 0.73695 0.74214 0.74965 Alpha virt. eigenvalues -- 0.75101 0.75303 0.77351 0.78793 0.81020 Alpha virt. eigenvalues -- 0.82267 0.84559 0.87344 0.89125 0.90705 Alpha virt. eigenvalues -- 0.91394 0.93592 0.95346 0.96957 1.01127 Alpha virt. eigenvalues -- 1.02395 1.04575 1.05719 1.07077 1.09982 Alpha virt. eigenvalues -- 1.12119 1.14537 1.17283 1.18959 1.20856 Alpha virt. eigenvalues -- 1.23255 1.23721 1.25509 1.27674 1.29227 Alpha virt. eigenvalues -- 1.30106 1.31258 1.31619 1.34053 1.38585 Alpha virt. eigenvalues -- 1.38834 1.39741 1.39985 1.41720 1.45640 Alpha virt. eigenvalues -- 1.47305 1.48578 1.49189 1.50198 1.52302 Alpha virt. eigenvalues -- 1.58030 1.66661 1.67317 1.69517 1.70856 Alpha virt. eigenvalues -- 1.72898 1.76212 1.79938 1.81843 1.83332 Alpha virt. eigenvalues -- 1.84402 1.85638 1.86239 1.88306 1.89861 Alpha virt. eigenvalues -- 1.92625 1.94750 1.96207 1.99009 2.01774 Alpha virt. eigenvalues -- 2.04214 2.07638 2.09458 2.13572 2.14762 Alpha virt. eigenvalues -- 2.16224 2.17676 2.21135 2.22209 2.23662 Alpha virt. eigenvalues -- 2.25210 2.26048 2.26546 2.28130 2.30199 Alpha virt. eigenvalues -- 2.32142 2.33034 2.35846 2.36213 2.37933 Alpha virt. eigenvalues -- 2.40357 2.41729 2.44519 2.44937 2.46962 Alpha virt. eigenvalues -- 2.52251 2.55822 2.56853 2.61358 2.64122 Alpha virt. eigenvalues -- 2.72546 2.74235 2.74762 2.77026 2.78313 Alpha virt. eigenvalues -- 2.80603 2.81586 2.82769 2.83667 2.85128 Alpha virt. eigenvalues -- 2.86576 2.89638 2.91906 2.99950 3.02746 Alpha virt. eigenvalues -- 3.11917 3.19999 3.21985 3.23078 3.25842 Alpha virt. eigenvalues -- 3.27573 3.28630 3.32016 3.34377 3.38612 Alpha virt. eigenvalues -- 3.38829 3.41043 3.44262 3.45022 3.45808 Alpha virt. eigenvalues -- 3.49126 3.51548 3.53062 3.55030 3.55883 Alpha virt. eigenvalues -- 3.56950 3.59735 3.61074 3.62668 3.63844 Alpha virt. eigenvalues -- 3.64859 3.66602 3.68753 3.74359 3.75848 Alpha virt. eigenvalues -- 3.79428 3.81486 3.86301 3.89827 3.92630 Alpha virt. eigenvalues -- 4.18865 4.19501 4.21263 4.22517 4.23414 Alpha virt. eigenvalues -- 4.27888 4.31311 4.39659 4.41817 4.42438 Alpha virt. eigenvalues -- 4.46294 5.98013 6.39846 6.43016 6.48870 Alpha virt. eigenvalues -- 9.10149 9.10414 9.22901 9.28031 9.46734 Alpha virt. eigenvalues -- 11.54146 11.68304 11.73869 23.84949 23.89964 Alpha virt. eigenvalues -- 23.96671 23.99107 24.01636 24.05156 66.89882 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565752 0.298031 0.093079 -0.119631 0.139213 -0.027216 2 Si 0.298031 11.496322 0.258659 -0.067237 -0.130366 -0.003150 3 C 0.093079 0.258659 5.710191 0.046331 -0.023411 0.011734 4 C -0.119631 -0.067237 0.046331 5.393015 0.110023 -0.037388 5 C 0.139213 -0.130366 -0.023411 0.110023 5.464474 0.412140 6 H -0.027216 -0.003150 0.011734 -0.037388 0.412140 0.606358 7 H -0.058444 0.025310 -0.015553 -0.032932 0.417718 -0.039856 8 H -0.000778 0.023615 -0.075831 0.468412 -0.076147 -0.008184 9 H 0.013373 0.002198 -0.017999 0.386607 -0.027459 -0.000990 10 H -0.010126 -0.016194 0.392664 -0.040049 0.015323 -0.000183 11 H -0.005412 -0.024274 0.394875 -0.029367 0.016695 -0.000180 12 F 0.034449 0.308713 0.027471 -0.020998 -0.021092 -0.000085 13 C -0.042780 0.287402 -0.027699 0.029967 -0.034103 -0.001343 14 C -0.020046 -0.043433 -0.017505 0.021535 0.033714 0.000583 15 H -0.002733 0.006701 -0.002700 -0.001676 -0.000430 0.000027 16 H 0.001407 -0.002532 0.000433 0.001058 -0.000643 -0.000002 17 H -0.002153 0.006462 0.000546 -0.004282 0.000599 0.000003 18 H -0.008925 -0.022813 -0.000562 -0.000523 0.000970 -0.000000 19 H 0.001384 -0.008266 -0.013270 -0.000735 -0.000774 0.000010 20 H 0.390970 -0.046035 -0.003180 0.014650 0.005576 -0.001845 21 H 0.397588 0.019548 -0.016259 0.021337 -0.085823 -0.011237 7 8 9 10 11 12 1 C -0.058444 -0.000778 0.013373 -0.010126 -0.005412 0.034449 2 Si 0.025310 0.023615 0.002198 -0.016194 -0.024274 0.308713 3 C -0.015553 -0.075831 -0.017999 0.392664 0.394875 0.027471 4 C -0.032932 0.468412 0.386607 -0.040049 -0.029367 -0.020998 5 C 0.417718 -0.076147 -0.027459 0.015323 0.016695 -0.021092 6 H -0.039856 -0.008184 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592613 0.007950 -0.008210 0.000922 -0.000212 -0.000994 8 H 0.007950 0.600065 -0.039818 0.007413 -0.010792 -0.000141 9 H -0.008210 -0.039818 0.604883 -0.011752 -0.000572 -0.000025 10 H 0.000922 0.007413 -0.011752 0.561401 -0.030153 -0.002435 11 H -0.000212 -0.010792 -0.000572 -0.030153 0.572482 0.000762 12 F -0.000994 -0.000141 -0.000025 -0.002435 0.000762 9.230731 13 C 0.000002 -0.000984 -0.000660 -0.003021 0.007336 -0.063562 14 C -0.000449 -0.000211 -0.000057 0.003395 -0.006294 0.014832 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000000 0.000877 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000397 19 H 0.000005 0.000038 -0.000004 0.000088 0.000714 0.000987 20 H -0.009017 -0.000133 -0.000195 -0.000028 0.000028 -0.001221 21 H 0.007830 0.000597 -0.000095 -0.000172 -0.000106 0.000802 13 14 15 16 17 18 1 C -0.042780 -0.020046 -0.002733 0.001407 -0.002153 -0.008925 2 Si 0.287402 -0.043433 0.006701 -0.002532 0.006462 -0.022813 3 C -0.027699 -0.017505 -0.002700 0.000433 0.000546 -0.000562 4 C 0.029967 0.021535 -0.001676 0.001058 -0.004282 -0.000523 5 C -0.034103 0.033714 -0.000430 -0.000643 0.000599 0.000970 6 H -0.001343 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000984 -0.000211 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003021 0.003395 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007336 -0.006294 0.000118 -0.000100 0.000877 -0.000055 12 F -0.063562 0.014832 -0.000052 -0.000153 -0.000047 -0.000397 13 C 5.910764 -0.213002 -0.056944 -0.007574 -0.063265 0.408186 14 C -0.213002 5.461625 0.426742 0.384188 0.430447 -0.037760 15 H -0.056944 0.426742 0.575514 -0.031027 -0.034848 -0.005478 16 H -0.007574 0.384188 -0.031027 0.579863 -0.031269 -0.007509 17 H -0.063265 0.430447 -0.034848 -0.031269 0.573416 0.007673 18 H 0.408186 -0.037760 -0.005478 -0.007509 0.007673 0.572336 19 H 0.393509 -0.035520 0.007519 -0.008099 -0.004790 -0.031819 20 H -0.000896 0.004175 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006355 -0.009340 0.002337 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001384 0.390970 0.397588 2 Si -0.008266 -0.046035 0.019548 3 C -0.013270 -0.003180 -0.016259 4 C -0.000735 0.014650 0.021337 5 C -0.000774 0.005576 -0.085823 6 H 0.000010 -0.001845 -0.011237 7 H 0.000005 -0.009017 0.007830 8 H 0.000038 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000987 -0.001221 0.000802 13 C 0.393509 -0.000896 0.006355 14 C -0.035520 0.004175 -0.009340 15 H 0.007519 -0.000064 0.002337 16 H -0.008099 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031819 0.000080 0.000773 19 H 0.571050 -0.000090 -0.000058 20 H -0.000090 0.559577 -0.031301 21 H -0.000058 -0.031301 0.580925 Mulliken charges: 1 1 C -0.637004 2 Si 1.631338 3 C -0.722015 4 C -0.138117 5 C -0.216197 6 H 0.100806 7 H 0.113295 8 H 0.104824 9 H 0.100738 10 H 0.132985 11 H 0.113630 12 F -0.507544 13 C -0.527686 14 C -0.397617 15 H 0.117060 16 H 0.122048 17 H 0.120305 18 H 0.125849 19 H 0.128118 20 H 0.118968 21 H 0.116217 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401819 2 Si 1.631338 3 C -0.475400 4 C 0.067445 5 C -0.002097 12 F -0.507544 13 C -0.273719 14 C -0.038205 Electronic spatial extent (au): = 1261.1829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1616 Y= -1.8898 Z= 0.2197 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2422 YY= -63.3074 ZZ= -57.1683 XY= 0.9036 XZ= -0.1730 YZ= 0.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6638 YY= -4.4014 ZZ= 1.7377 XY= 0.9036 XZ= -0.1730 YZ= 0.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6115 YYY= 2.5903 ZZZ= -1.9532 XYY= 1.7579 XXY= 7.1086 XXZ= -1.6389 XZZ= -2.3460 YZZ= 6.5673 YYZ= 1.9283 XYZ= -1.0160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2451 YYYY= -477.0266 ZZZZ= -333.1653 XXXY= -3.1736 XXXZ= -3.0895 YYYX= -1.3958 YYYZ= 0.2380 ZZZX= 0.9952 ZZZY= -3.3474 XXYY= -232.4637 XXZZ= -211.0760 YYZZ= -123.8205 XXYZ= -2.4097 YYXZ= 1.2662 ZZXY= -1.3046 N-N= 4.865791721422D+02 E-N=-2.449461532130D+03 KE= 6.240374783835D+02 B after Tr= -0.000001 -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=1.88502333 B2=1.88817688 B3=1.55000568 B4=1.54235152 B5=1.09337886 B6=1.09535 B7=1.09569063 B8=1.09325629 B9=1.09503454 B10=1.09165199 B11=1.62937547 B12=1.87600801 B13=1.53752151 B14=1.09279721 B15=1.09263654 B16=1.09302639 B17=1.09562905 B18=1.09568302 B19=1.09159756 B20=1.09563942 A1=96.32000947 A2=103.90305797 A3=109.04832647 A4=111.12483258 A5=109.04613885 A6=109.33577936 A7=111.85960548 A8=108.32585468 A9=115.04299892 A10=109.98224009 A11=117.34813101 A12=115.22357445 A13=111.74382604 A14=111.2693826 A15=111.72328034 A16=107.90993095 A17=107.51200445 A18=113.89867361 A19=109.94099475 D1=9.47454131 D2=-33.05124668 D3=171.89410228 D4=-70.81170456 D5=85.82125936 D6=-156.41156178 D7=-107.92602355 D8=132.69553393 D9=-97.754889 D10=141.28448162 D11=-59.11116977 D12=61.04870798 D13=-179.15110523 D14=-59.34289536 D15=64.36759128 D16=177.80310506 D17=138.30428478 D18=-101.69549513 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\C6H13F1Si1\ESSELMAN\26 -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 A C1 29Si\\0,1\C,0.0000005915,0.0000011307,- 0.0000004953\Si,0.0000009119,0.0000010065,1.885022839\C,1.8767025673,0 .0000008793,2.0928757244\C,2.4102427602,0.2476715348,0.6588214295\C,1. 4508240946,-0.407839053,-0.3554122184\H,1.7144492229,-0.1344662769,-1. 3807153147\H,1.5469457183,-1.4967612522,-0.2861250614\H,2.4457157467,1 .3256930341,0.4660799823\H,3.4305983996,-0.1245526539,0.5341906046\H,2 .183691684,-0.9890348399,2.4487783529\H,2.2621614994,0.7269028673,2.81 03288415\F,-0.6095203436,-1.4047469739,2.4418274594\C,-0.969612923,1.3 551774162,2.7468534262\C,-0.5283900126,2.7898340669,2.4136042307\H,-0. 6396592488,3.0106593336,1.3491508005\H,-1.1241826062,3.5247985625,2.96 0150642\H,0.5185690714,2.9623461358,2.6759455241\H,-2.0287372134,1.220 1274878,2.5010480821\H,-0.8934781912,1.1799318683,3.8257481265\H,-0.74 51997668,-0.6638480317,-0.4422288745\H,-0.208780816,1.0085677713,-0.37 36706642\\Version=ES64L-G16RevC.01\State=1-A\HF=-626.0344634\RMSD=5.03 5e-09\RMSF=8.820e-07\Dipole=0.2392755,0.677886,-0.2180223\Quadrupole=0 .6129097,-1.3611232,0.7482135,-2.0183089,0.6454361,1.7092124\PG=C01 [X (C6H13F1Si1)]\\@ The archive entry for this job was punched. FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 13 minutes 37.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.8 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 26 05:46:58 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-77271/397/Gau-364087.chk" ------------------------------------------------------------- C6H13FSi 1-ETHYL-1-FLUOROSILACYCLOPENTANE conformer A C1 29Si ------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0000005915,0.0000011307,-0.0000004953 Si,0,0.0000009119,0.0000010065,1.885022839 C,0,1.8767025673,0.0000008793,2.0928757244 C,0,2.4102427602,0.2476715348,0.6588214295 C,0,1.4508240946,-0.407839053,-0.3554122184 H,0,1.7144492229,-0.1344662769,-1.3807153147 H,0,1.5469457183,-1.4967612522,-0.2861250614 H,0,2.4457157467,1.3256930341,0.4660799823 H,0,3.4305983996,-0.1245526539,0.5341906046 H,0,2.183691684,-0.9890348399,2.4487783529 H,0,2.2621614994,0.7269028673,2.8103288415 F,0,-0.6095203436,-1.4047469739,2.4418274594 C,0,-0.969612923,1.3551774162,2.7468534262 C,0,-0.5283900126,2.7898340669,2.4136042307 H,0,-0.6396592488,3.0106593336,1.3491508005 H,0,-1.1241826062,3.5247985625,2.960150642 H,0,0.5185690714,2.9623461358,2.6759455241 H,0,-2.0287372134,1.2201274878,2.5010480821 H,0,-0.8934781912,1.1799318683,3.8257481265 H,0,-0.7451997668,-0.6638480317,-0.4422288745 H,0,-0.208780816,1.0085677713,-0.3736706642 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) 1.885 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5484 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8882 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.6294 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.876 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.55 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.095 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0917 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5424 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0957 calculate D2E/DX2 analytically ! ! R13 R(4,9) 1.0933 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) 1.5375 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.0956 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0957 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0928 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.093 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.2697 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 113.8987 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.941 calculate D2E/DX2 analytically ! ! A4 A(5,1,20) 112.7355 calculate D2E/DX2 analytically ! ! A5 A(5,1,21) 110.0431 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.9514 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 96.32 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 109.9822 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 117.3481 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 109.5234 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 117.5898 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 105.8102 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 103.9031 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 108.3259 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 115.043 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 110.3969 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 112.3407 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 106.7874 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.0483 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 109.3358 calculate D2E/DX2 analytically ! ! A21 A(3,4,9) 111.8596 calculate D2E/DX2 analytically ! ! A22 A(5,4,8) 108.8213 calculate D2E/DX2 analytically ! ! A23 A(5,4,9) 111.1556 calculate D2E/DX2 analytically ! ! A24 A(8,4,9) 106.5417 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 108.6608 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 112.0431 calculate D2E/DX2 analytically ! ! A27 A(1,5,7) 109.2417 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 111.1248 calculate D2E/DX2 analytically ! ! A29 A(4,5,7) 109.0461 calculate D2E/DX2 analytically ! ! A30 A(6,5,7) 106.6615 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 115.2236 calculate D2E/DX2 analytically ! ! A32 A(2,13,18) 107.9099 calculate D2E/DX2 analytically ! ! A33 A(2,13,19) 107.512 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 110.1084 calculate D2E/DX2 analytically ! ! A35 A(14,13,19) 110.0429 calculate D2E/DX2 analytically ! ! A36 A(18,13,19) 105.5673 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 111.7438 calculate D2E/DX2 analytically ! ! A38 A(13,14,16) 111.2694 calculate D2E/DX2 analytically ! ! A39 A(13,14,17) 111.7233 calculate D2E/DX2 analytically ! ! A40 A(15,14,16) 107.2049 calculate D2E/DX2 analytically ! ! A41 A(15,14,17) 107.423 calculate D2E/DX2 analytically ! ! A42 A(16,14,17) 107.2221 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 15.7012 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,12) -97.7549 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,13) 141.2845 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 138.3043 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,12) 24.8482 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,13) -96.1124 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -101.6955 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,12) 144.8484 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,13) 23.8878 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -37.5556 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) -160.7268 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,7) 81.3062 calculate D2E/DX2 analytically ! ! D13 D(20,1,5,4) -160.931 calculate D2E/DX2 analytically ! ! D14 D(20,1,5,6) 75.8978 calculate D2E/DX2 analytically ! ! D15 D(20,1,5,7) -42.0692 calculate D2E/DX2 analytically ! ! D16 D(21,1,5,4) 79.7693 calculate D2E/DX2 analytically ! ! D17 D(21,1,5,6) -43.4019 calculate D2E/DX2 analytically ! ! D18 D(21,1,5,7) -161.3689 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 9.4745 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -107.926 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,11) 132.6955 calculate D2E/DX2 analytically ! ! D22 D(12,2,3,4) 123.307 calculate D2E/DX2 analytically ! ! D23 D(12,2,3,10) 5.9064 calculate D2E/DX2 analytically ! ! D24 D(12,2,3,11) -113.472 calculate D2E/DX2 analytically ! ! D25 D(13,2,3,4) -115.9326 calculate D2E/DX2 analytically ! ! D26 D(13,2,3,10) 126.6668 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,11) 7.2884 calculate D2E/DX2 analytically ! ! D28 D(1,2,13,14) -59.1112 calculate D2E/DX2 analytically ! ! D29 D(1,2,13,18) 64.3676 calculate D2E/DX2 analytically ! ! D30 D(1,2,13,19) 177.8031 calculate D2E/DX2 analytically ! ! D31 D(3,2,13,14) 55.1002 calculate D2E/DX2 analytically ! ! D32 D(3,2,13,18) 178.5789 calculate D2E/DX2 analytically ! ! D33 D(3,2,13,19) -67.9855 calculate D2E/DX2 analytically ! ! D34 D(12,2,13,14) 177.7746 calculate D2E/DX2 analytically ! ! D35 D(12,2,13,18) -58.7466 calculate D2E/DX2 analytically ! ! D36 D(12,2,13,19) 54.6889 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -33.0512 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,8) 85.8213 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,9) -156.4116 calculate D2E/DX2 analytically ! ! D40 D(10,3,4,5) 82.9008 calculate D2E/DX2 analytically ! ! D41 D(10,3,4,8) -158.2267 calculate D2E/DX2 analytically ! ! D42 D(10,3,4,9) -40.4595 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,5) -158.024 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,8) -39.1515 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,9) 78.6157 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,1) 48.173 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,6) 171.8941 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,7) -70.8117 calculate D2E/DX2 analytically ! ! D49 D(8,4,5,1) -71.0202 calculate D2E/DX2 analytically ! ! D50 D(8,4,5,6) 52.701 calculate D2E/DX2 analytically ! ! D51 D(8,4,5,7) 169.9952 calculate D2E/DX2 analytically ! ! D52 D(9,4,5,1) 171.9513 calculate D2E/DX2 analytically ! ! D53 D(9,4,5,6) -64.3275 calculate D2E/DX2 analytically ! ! D54 D(9,4,5,7) 52.9667 calculate D2E/DX2 analytically ! ! D55 D(2,13,14,15) 61.0487 calculate D2E/DX2 analytically ! ! D56 D(2,13,14,16) -179.1511 calculate D2E/DX2 analytically ! ! D57 D(2,13,14,17) -59.3429 calculate D2E/DX2 analytically ! ! D58 D(18,13,14,15) -61.2589 calculate D2E/DX2 analytically ! ! D59 D(18,13,14,16) 58.5413 calculate D2E/DX2 analytically ! ! D60 D(18,13,14,17) 178.3495 calculate D2E/DX2 analytically ! ! D61 D(19,13,14,15) -177.2212 calculate D2E/DX2 analytically ! ! D62 D(19,13,14,16) -57.421 calculate D2E/DX2 analytically ! ! D63 D(19,13,14,17) 62.3872 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 0.000001 0.000001 -0.000000 2 14 0 0.000001 0.000001 1.885023 3 6 0 1.876703 0.000001 2.092876 4 6 0 2.410243 0.247672 0.658821 5 6 0 1.450824 -0.407839 -0.355412 6 1 0 1.714449 -0.134466 -1.380715 7 1 0 1.546946 -1.496761 -0.286125 8 1 0 2.445716 1.325693 0.466080 9 1 0 3.430598 -0.124553 0.534191 10 1 0 2.183692 -0.989035 2.448778 11 1 0 2.262161 0.726903 2.810329 12 9 0 -0.609520 -1.404747 2.441827 13 6 0 -0.969613 1.355177 2.746853 14 6 0 -0.528390 2.789834 2.413604 15 1 0 -0.639659 3.010659 1.349151 16 1 0 -1.124183 3.524799 2.960151 17 1 0 0.518569 2.962346 2.675946 18 1 0 -2.028737 1.220127 2.501048 19 1 0 -0.893478 1.179932 3.825748 20 1 0 -0.745200 -0.663848 -0.442229 21 1 0 -0.208781 1.008568 -0.373671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885023 0.000000 3 C 2.811075 1.888177 0.000000 4 C 2.510907 2.715543 1.550006 0.000000 5 C 1.548399 2.700143 2.518297 1.542352 0.000000 6 H 2.205400 3.690862 3.479977 2.188577 1.093379 7 H 2.171452 3.057322 2.829961 2.163620 1.095350 8 H 2.820676 3.122880 2.174327 1.095691 2.160970 9 H 3.474173 3.689073 2.204451 1.093256 2.188870 10 H 3.426838 2.462624 1.095035 2.187399 2.956073 11 H 3.680178 2.549892 1.091652 2.209202 3.459454 12 F 2.882249 1.629375 2.876871 3.876670 3.614332 13 C 3.212765 1.876008 3.219581 4.124303 4.311704 14 C 3.726641 2.888211 3.697365 4.263498 4.670102 15 H 3.360571 3.124162 3.993653 4.172836 4.354513 16 H 4.738194 3.852776 4.709743 5.341146 5.752326 17 H 4.025554 3.109656 3.310587 3.875136 4.627783 18 H 3.443796 2.446216 4.111906 4.903469 4.787169 19 H 4.102060 2.440688 3.474045 4.670450 5.049641 20 H 1.091598 2.532216 3.706996 3.464101 2.212600 21 H 1.095639 2.482437 3.383829 2.916211 2.181933 6 7 8 9 10 6 H 0.000000 7 H 1.755572 0.000000 8 H 2.465252 3.056117 0.000000 9 H 2.571406 2.470632 1.754379 0.000000 10 H 3.951645 2.853582 3.059038 2.442898 0.000000 11 H 4.313560 3.878691 2.426468 2.696484 1.755368 12 F 4.650407 3.478583 4.548994 4.647638 2.823986 13 C 5.143933 4.864728 4.106978 5.142697 3.940496 14 C 5.289492 5.474528 3.844719 5.263025 4.651502 15 H 4.783912 5.269934 3.624702 5.201991 5.017773 16 H 6.347532 6.548992 4.878589 6.320528 5.619451 17 H 5.241839 5.451152 3.357981 4.753522 4.293908 18 H 5.560077 5.285388 4.916601 5.956596 4.756857 19 H 5.969605 5.479768 4.739075 5.588709 4.008670 20 H 2.685307 2.443777 3.868493 4.322213 4.128205 21 H 2.453463 3.060541 2.802160 3.918323 4.204826 11 12 13 14 15 11 H 0.000000 12 F 3.595314 0.000000 13 C 3.292890 2.799980 0.000000 14 C 3.492886 4.195460 1.537522 0.000000 15 H 3.971291 4.548699 2.191589 1.092797 0.000000 16 H 4.395224 4.983368 2.185553 1.092637 1.759097 17 H 2.838200 4.516514 2.191507 1.093026 1.761877 18 H 4.330212 2.984569 1.095629 2.173170 2.542127 19 H 3.345799 2.945579 1.095683 2.172378 3.090230 20 H 4.643010 2.980792 3.781147 4.486726 4.089277 21 H 4.040142 3.729840 3.230584 3.323246 2.676218 16 17 18 19 20 16 H 0.000000 17 H 1.759477 0.000000 18 H 2.518036 3.091065 0.000000 19 H 2.510156 2.548122 1.745067 0.000000 20 H 5.409674 4.946656 3.722863 4.651574 0.000000 21 H 4.275949 3.694110 3.408960 4.258321 1.757675 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 0.821908 0.056549 1.394794 2 14 0 -0.292376 0.536897 -0.047756 3 6 0 0.764016 -0.253445 -1.398537 4 6 0 1.821736 -1.070690 -0.613771 5 6 0 2.149894 -0.336746 0.702469 6 1 0 2.783387 -0.950551 1.348539 7 1 0 2.719996 0.570094 0.473523 8 1 0 1.412812 -2.058788 -0.375063 9 1 0 2.724798 -1.242239 -1.205598 10 1 0 1.246683 0.546150 -1.970184 11 1 0 0.214532 -0.866230 -2.115660 12 9 0 -0.294150 2.155475 -0.235017 13 6 0 -2.096402 0.031860 0.051398 14 6 0 -2.347656 -1.479734 0.177604 15 1 0 -1.900018 -1.890061 1.086151 16 1 0 -3.416776 -1.702043 0.215222 17 1 0 -1.932095 -2.031052 -0.669782 18 1 0 -2.548326 0.560782 0.897807 19 1 0 -2.597703 0.422628 -0.841082 20 1 0 0.950764 0.847133 2.136386 21 1 0 0.401578 -0.808427 1.919736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0990652 1.3444806 1.1181884 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 486.5791721422 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.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) = -626.034463371 A.U. after 1 cycles NFock= 1 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 0.62975549D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17173 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15278 -10.15255 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47216 -0.46860 -0.45085 -0.43869 -0.43132 Alpha occ. eigenvalues -- -0.42216 -0.41153 -0.37843 -0.37625 -0.36812 Alpha occ. eigenvalues -- -0.35921 -0.35472 -0.34038 -0.33044 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04939 0.05361 0.05668 Alpha virt. eigenvalues -- 0.06875 0.07181 0.07508 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10446 0.10898 0.12182 Alpha virt. eigenvalues -- 0.12249 0.12925 0.13106 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14941 0.15255 0.16146 0.17424 Alpha virt. eigenvalues -- 0.17596 0.18215 0.19565 0.20335 0.20778 Alpha virt. eigenvalues -- 0.21182 0.21916 0.22979 0.23766 0.24739 Alpha virt. eigenvalues -- 0.25463 0.26355 0.27778 0.28766 0.29160 Alpha virt. eigenvalues -- 0.29823 0.30377 0.31741 0.33205 0.34114 Alpha virt. eigenvalues -- 0.34238 0.34820 0.35665 0.36660 0.38197 Alpha virt. eigenvalues -- 0.38776 0.39365 0.41732 0.42023 0.43337 Alpha virt. eigenvalues -- 0.44567 0.46486 0.46951 0.47242 0.48661 Alpha virt. eigenvalues -- 0.52119 0.53040 0.53802 0.54474 0.55803 Alpha virt. eigenvalues -- 0.56759 0.57603 0.59136 0.60161 0.61167 Alpha virt. eigenvalues -- 0.62015 0.62495 0.63765 0.64070 0.65543 Alpha virt. eigenvalues -- 0.66371 0.67396 0.67778 0.70187 0.71178 Alpha virt. eigenvalues -- 0.71524 0.72964 0.73695 0.74214 0.74965 Alpha virt. eigenvalues -- 0.75101 0.75303 0.77351 0.78793 0.81020 Alpha virt. eigenvalues -- 0.82267 0.84559 0.87344 0.89125 0.90705 Alpha virt. eigenvalues -- 0.91394 0.93592 0.95346 0.96957 1.01127 Alpha virt. eigenvalues -- 1.02395 1.04575 1.05719 1.07077 1.09982 Alpha virt. eigenvalues -- 1.12119 1.14537 1.17283 1.18959 1.20856 Alpha virt. eigenvalues -- 1.23255 1.23721 1.25509 1.27674 1.29227 Alpha virt. eigenvalues -- 1.30106 1.31258 1.31619 1.34053 1.38585 Alpha virt. eigenvalues -- 1.38834 1.39741 1.39985 1.41720 1.45640 Alpha virt. eigenvalues -- 1.47305 1.48578 1.49189 1.50198 1.52302 Alpha virt. eigenvalues -- 1.58030 1.66661 1.67317 1.69517 1.70856 Alpha virt. eigenvalues -- 1.72898 1.76212 1.79938 1.81843 1.83332 Alpha virt. eigenvalues -- 1.84402 1.85638 1.86239 1.88306 1.89861 Alpha virt. eigenvalues -- 1.92625 1.94750 1.96207 1.99009 2.01774 Alpha virt. eigenvalues -- 2.04214 2.07638 2.09458 2.13572 2.14762 Alpha virt. eigenvalues -- 2.16224 2.17676 2.21135 2.22209 2.23662 Alpha virt. eigenvalues -- 2.25210 2.26048 2.26546 2.28130 2.30199 Alpha virt. eigenvalues -- 2.32142 2.33034 2.35846 2.36213 2.37933 Alpha virt. eigenvalues -- 2.40357 2.41729 2.44519 2.44937 2.46962 Alpha virt. eigenvalues -- 2.52251 2.55822 2.56853 2.61358 2.64122 Alpha virt. eigenvalues -- 2.72546 2.74235 2.74762 2.77026 2.78313 Alpha virt. eigenvalues -- 2.80603 2.81586 2.82769 2.83667 2.85128 Alpha virt. eigenvalues -- 2.86576 2.89638 2.91906 2.99950 3.02746 Alpha virt. eigenvalues -- 3.11917 3.19999 3.21985 3.23078 3.25842 Alpha virt. eigenvalues -- 3.27573 3.28630 3.32016 3.34377 3.38612 Alpha virt. eigenvalues -- 3.38829 3.41043 3.44262 3.45022 3.45808 Alpha virt. eigenvalues -- 3.49126 3.51548 3.53062 3.55030 3.55883 Alpha virt. eigenvalues -- 3.56950 3.59735 3.61074 3.62668 3.63844 Alpha virt. eigenvalues -- 3.64859 3.66602 3.68753 3.74358 3.75848 Alpha virt. eigenvalues -- 3.79428 3.81486 3.86301 3.89827 3.92630 Alpha virt. eigenvalues -- 4.18865 4.19501 4.21263 4.22517 4.23413 Alpha virt. eigenvalues -- 4.27888 4.31311 4.39659 4.41817 4.42438 Alpha virt. eigenvalues -- 4.46294 5.98013 6.39846 6.43016 6.48870 Alpha virt. eigenvalues -- 9.10149 9.10414 9.22902 9.28032 9.46734 Alpha virt. eigenvalues -- 11.54146 11.68304 11.73869 23.84949 23.89964 Alpha virt. eigenvalues -- 23.96671 23.99107 24.01636 24.05156 66.89882 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565753 0.298031 0.093079 -0.119631 0.139213 -0.027216 2 Si 0.298031 11.496322 0.258659 -0.067237 -0.130366 -0.003150 3 C 0.093079 0.258659 5.710192 0.046331 -0.023411 0.011734 4 C -0.119631 -0.067237 0.046331 5.393015 0.110023 -0.037388 5 C 0.139213 -0.130366 -0.023411 0.110023 5.464474 0.412140 6 H -0.027216 -0.003150 0.011734 -0.037388 0.412140 0.606358 7 H -0.058444 0.025310 -0.015552 -0.032932 0.417718 -0.039856 8 H -0.000778 0.023615 -0.075831 0.468412 -0.076147 -0.008184 9 H 0.013373 0.002198 -0.017999 0.386607 -0.027459 -0.000990 10 H -0.010126 -0.016194 0.392664 -0.040049 0.015323 -0.000183 11 H -0.005412 -0.024274 0.394875 -0.029367 0.016695 -0.000180 12 F 0.034449 0.308714 0.027471 -0.020998 -0.021092 -0.000085 13 C -0.042780 0.287401 -0.027699 0.029967 -0.034103 -0.001343 14 C -0.020046 -0.043433 -0.017505 0.021536 0.033714 0.000583 15 H -0.002733 0.006701 -0.002700 -0.001676 -0.000430 0.000027 16 H 0.001407 -0.002532 0.000433 0.001058 -0.000643 -0.000002 17 H -0.002153 0.006462 0.000546 -0.004282 0.000599 0.000003 18 H -0.008925 -0.022813 -0.000562 -0.000523 0.000970 -0.000000 19 H 0.001384 -0.008266 -0.013270 -0.000735 -0.000774 0.000010 20 H 0.390970 -0.046035 -0.003180 0.014650 0.005576 -0.001845 21 H 0.397588 0.019548 -0.016259 0.021336 -0.085823 -0.011237 7 8 9 10 11 12 1 C -0.058444 -0.000778 0.013373 -0.010126 -0.005412 0.034449 2 Si 0.025310 0.023615 0.002198 -0.016194 -0.024274 0.308714 3 C -0.015552 -0.075831 -0.017999 0.392664 0.394875 0.027471 4 C -0.032932 0.468412 0.386607 -0.040049 -0.029367 -0.020998 5 C 0.417718 -0.076147 -0.027459 0.015323 0.016695 -0.021092 6 H -0.039856 -0.008184 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592613 0.007950 -0.008210 0.000922 -0.000212 -0.000994 8 H 0.007950 0.600065 -0.039818 0.007413 -0.010792 -0.000141 9 H -0.008210 -0.039818 0.604883 -0.011752 -0.000572 -0.000025 10 H 0.000922 0.007413 -0.011752 0.561401 -0.030153 -0.002435 11 H -0.000212 -0.010792 -0.000572 -0.030153 0.572482 0.000762 12 F -0.000994 -0.000141 -0.000025 -0.002435 0.000762 9.230729 13 C 0.000002 -0.000984 -0.000660 -0.003021 0.007336 -0.063562 14 C -0.000449 -0.000211 -0.000057 0.003395 -0.006294 0.014832 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000000 0.000877 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000397 19 H 0.000005 0.000038 -0.000004 0.000088 0.000714 0.000987 20 H -0.009017 -0.000133 -0.000195 -0.000028 0.000028 -0.001221 21 H 0.007830 0.000597 -0.000095 -0.000172 -0.000106 0.000802 13 14 15 16 17 18 1 C -0.042780 -0.020046 -0.002733 0.001407 -0.002153 -0.008925 2 Si 0.287401 -0.043433 0.006701 -0.002532 0.006462 -0.022813 3 C -0.027699 -0.017505 -0.002700 0.000433 0.000546 -0.000562 4 C 0.029967 0.021536 -0.001676 0.001058 -0.004282 -0.000523 5 C -0.034103 0.033714 -0.000430 -0.000643 0.000599 0.000970 6 H -0.001343 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000984 -0.000211 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003021 0.003395 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007336 -0.006294 0.000118 -0.000100 0.000877 -0.000055 12 F -0.063562 0.014832 -0.000052 -0.000153 -0.000047 -0.000397 13 C 5.910766 -0.213003 -0.056944 -0.007574 -0.063265 0.408186 14 C -0.213003 5.461626 0.426742 0.384188 0.430447 -0.037760 15 H -0.056944 0.426742 0.575514 -0.031027 -0.034848 -0.005478 16 H -0.007574 0.384188 -0.031027 0.579863 -0.031269 -0.007509 17 H -0.063265 0.430447 -0.034848 -0.031269 0.573416 0.007673 18 H 0.408186 -0.037760 -0.005478 -0.007509 0.007673 0.572336 19 H 0.393509 -0.035520 0.007519 -0.008099 -0.004790 -0.031819 20 H -0.000896 0.004175 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006355 -0.009340 0.002337 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001384 0.390970 0.397588 2 Si -0.008266 -0.046035 0.019548 3 C -0.013270 -0.003180 -0.016259 4 C -0.000735 0.014650 0.021336 5 C -0.000774 0.005576 -0.085823 6 H 0.000010 -0.001845 -0.011237 7 H 0.000005 -0.009017 0.007830 8 H 0.000038 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000987 -0.001221 0.000802 13 C 0.393509 -0.000896 0.006355 14 C -0.035520 0.004175 -0.009340 15 H 0.007519 -0.000064 0.002337 16 H -0.008099 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031819 0.000080 0.000773 19 H 0.571050 -0.000090 -0.000058 20 H -0.000090 0.559577 -0.031301 21 H -0.000058 -0.031301 0.580925 Mulliken charges: 1 1 C -0.637005 2 Si 1.631337 3 C -0.722015 4 C -0.138117 5 C -0.216197 6 H 0.100806 7 H 0.113295 8 H 0.104824 9 H 0.100738 10 H 0.132985 11 H 0.113630 12 F -0.507542 13 C -0.527687 14 C -0.397617 15 H 0.117060 16 H 0.122048 17 H 0.120305 18 H 0.125849 19 H 0.128119 20 H 0.118969 21 H 0.116217 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401819 2 Si 1.631337 3 C -0.475400 4 C 0.067445 5 C -0.002096 12 F -0.507542 13 C -0.273719 14 C -0.038205 APT charges: 1 1 C -0.291432 2 Si 1.590043 3 C -0.290708 4 C 0.116001 5 C 0.116846 6 H -0.057648 7 H -0.039648 8 H -0.043267 9 H -0.053959 10 H -0.016323 11 H -0.003315 12 F -0.713620 13 C -0.273359 14 C 0.085203 15 H -0.014425 16 H -0.033135 17 H -0.014720 18 H -0.021425 19 H -0.022428 20 H -0.010544 21 H -0.008139 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310115 2 Si 1.590043 3 C -0.310346 4 C 0.018775 5 C 0.019551 12 F -0.713620 13 C -0.317211 14 C 0.022923 Electronic spatial extent (au): = 1261.1829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1616 Y= -1.8898 Z= 0.2197 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2422 YY= -63.3073 ZZ= -57.1683 XY= 0.9036 XZ= -0.1730 YZ= 0.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6638 YY= -4.4014 ZZ= 1.7377 XY= 0.9036 XZ= -0.1730 YZ= 0.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6115 YYY= 2.5903 ZZZ= -1.9532 XYY= 1.7579 XXY= 7.1085 XXZ= -1.6389 XZZ= -2.3460 YZZ= 6.5673 YYZ= 1.9283 XYZ= -1.0160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2447 YYYY= -477.0266 ZZZZ= -333.1652 XXXY= -3.1736 XXXZ= -3.0895 YYYX= -1.3958 YYYZ= 0.2380 ZZZX= 0.9952 ZZZY= -3.3474 XXYY= -232.4636 XXZZ= -211.0759 YYZZ= -123.8205 XXYZ= -2.4097 YYXZ= 1.2662 ZZXY= -1.3046 N-N= 4.865791721422D+02 E-N=-2.449461519837D+03 KE= 6.240374660124D+02 Exact polarizability: 102.750 -1.179 85.439 0.212 0.955 86.921 Approx polarizability: 131.162 -1.742 123.904 0.045 -0.092 124.103 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.6256 -7.8308 -0.0014 0.0007 0.0017 13.3465 Low frequencies --- 60.3136 69.4288 143.5375 Diagonal vibrational polarizability: 17.5824127 7.5176268 10.4958673 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 -- 60.2804 69.4234 143.5368 Red. masses -- 2.7189 2.1083 2.2806 Frc consts -- 0.0058 0.0060 0.0277 IR Inten -- 0.2698 0.1699 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.01 -0.06 -0.05 -0.02 -0.01 0.01 0.01 2 14 0.01 0.07 0.00 0.00 0.02 -0.04 -0.03 0.02 0.04 3 6 -0.00 0.04 0.01 0.06 0.09 -0.03 -0.14 -0.10 0.02 4 6 -0.15 -0.13 0.03 -0.02 -0.00 -0.03 -0.07 -0.02 0.01 5 6 -0.04 -0.14 0.01 -0.04 -0.09 0.02 -0.02 0.08 -0.06 6 1 -0.13 -0.22 0.03 -0.11 -0.15 0.02 0.08 0.17 -0.07 7 1 0.11 -0.24 -0.02 0.01 -0.11 0.10 -0.11 0.12 -0.15 8 1 -0.33 -0.05 0.06 -0.08 0.00 -0.11 -0.02 -0.01 0.10 9 1 -0.18 -0.30 0.04 0.00 -0.01 0.00 -0.10 -0.03 -0.03 10 1 0.14 0.02 0.10 0.12 0.12 0.05 -0.20 -0.18 -0.13 11 1 -0.03 0.16 -0.06 0.08 0.16 -0.11 -0.23 -0.18 0.16 12 9 -0.07 0.07 -0.03 -0.02 0.03 0.04 0.12 0.02 0.06 13 6 0.05 -0.04 0.05 0.01 -0.02 -0.12 -0.02 0.00 -0.09 14 6 0.17 -0.07 -0.08 0.07 -0.01 0.20 0.14 -0.02 -0.05 15 1 0.27 -0.13 -0.16 -0.06 0.24 0.37 -0.08 0.11 0.12 16 1 0.19 -0.16 -0.02 0.07 -0.05 0.08 0.16 -0.17 -0.36 17 1 0.15 0.04 -0.17 0.23 -0.19 0.40 0.48 -0.04 0.12 18 1 0.05 -0.16 0.13 -0.10 0.15 -0.29 -0.19 -0.00 -0.18 19 1 -0.03 0.00 0.12 0.09 -0.25 -0.27 0.07 -0.10 -0.19 20 1 0.15 0.18 -0.09 -0.05 -0.08 0.01 -0.01 -0.00 0.03 21 1 -0.06 0.22 0.13 -0.11 -0.05 -0.05 0.05 -0.03 0.00 4 5 6 A A A Frequencies -- 148.0678 208.0106 251.5298 Red. masses -- 2.2211 1.7055 2.6608 Frc consts -- 0.0287 0.0435 0.0992 IR Inten -- 1.1404 2.3926 5.7571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.10 -0.00 -0.00 0.04 -0.02 -0.03 0.07 0.00 2 14 -0.03 0.02 -0.04 0.00 -0.01 -0.04 -0.03 -0.05 -0.02 3 6 -0.03 -0.00 -0.02 0.02 -0.03 -0.02 0.07 0.14 -0.04 4 6 0.02 0.06 -0.01 -0.04 -0.05 0.05 -0.09 0.01 0.02 5 6 -0.09 -0.00 0.05 -0.00 0.07 -0.04 -0.04 0.07 -0.03 6 1 -0.10 -0.02 0.05 0.06 0.16 -0.01 0.01 0.13 -0.03 7 1 -0.11 0.04 0.14 -0.07 0.08 -0.15 -0.08 0.08 -0.11 8 1 0.10 0.01 -0.08 -0.12 0.01 0.15 -0.26 0.10 0.08 9 1 0.06 0.17 0.02 -0.06 -0.19 0.06 -0.10 -0.18 0.06 10 1 -0.07 -0.00 -0.06 0.09 -0.07 -0.02 0.19 0.28 0.26 11 1 -0.01 -0.05 0.01 0.02 -0.02 -0.02 0.21 0.31 -0.29 12 9 0.12 0.01 -0.06 0.02 0.01 0.14 0.20 -0.05 -0.01 13 6 -0.02 0.02 0.09 0.00 -0.02 -0.10 -0.04 -0.07 0.07 14 6 0.15 -0.01 0.04 -0.01 -0.01 0.02 -0.07 -0.09 0.01 15 1 0.49 -0.06 -0.15 0.40 -0.04 -0.19 -0.26 -0.09 0.10 16 1 0.18 -0.11 0.38 -0.01 0.05 0.54 -0.08 -0.06 -0.20 17 1 -0.09 0.11 -0.15 -0.45 -0.02 -0.18 0.08 -0.09 0.09 18 1 0.08 -0.07 0.20 0.01 0.05 -0.14 0.03 -0.12 0.14 19 1 -0.19 0.04 0.19 -0.00 -0.08 -0.13 -0.12 -0.02 0.14 20 1 -0.21 -0.19 0.10 -0.03 0.10 -0.08 -0.04 0.17 -0.11 21 1 -0.18 -0.17 -0.15 0.06 0.05 0.04 0.05 0.11 0.12 7 8 9 A A A Frequencies -- 263.8573 282.8356 329.0633 Red. masses -- 1.9077 2.3659 3.0878 Frc consts -- 0.0783 0.1115 0.1970 IR Inten -- 3.2868 6.8301 0.5099 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.05 -0.05 0.12 -0.06 -0.02 -0.03 0.00 2 14 -0.02 -0.01 0.06 -0.00 -0.01 -0.11 0.07 0.12 -0.01 3 6 -0.08 0.03 0.02 0.01 -0.09 -0.08 -0.05 -0.02 -0.01 4 6 0.02 0.08 -0.08 0.07 0.02 -0.01 -0.03 0.01 0.01 5 6 -0.00 -0.09 0.04 -0.04 -0.05 0.06 -0.01 0.01 0.02 6 1 -0.15 -0.26 0.01 -0.20 -0.16 0.11 -0.01 -0.00 0.00 7 1 0.17 -0.16 0.18 0.12 -0.12 0.17 -0.02 0.02 0.04 8 1 0.15 -0.01 -0.22 0.18 -0.04 -0.10 -0.02 0.02 0.04 9 1 0.05 0.27 -0.10 0.12 0.16 0.02 -0.03 0.00 0.01 10 1 -0.19 0.07 -0.02 -0.06 -0.17 -0.23 -0.07 -0.19 -0.26 11 1 -0.10 -0.01 0.07 -0.01 -0.23 0.05 -0.21 -0.13 0.21 12 9 0.09 -0.02 -0.04 0.01 0.02 0.15 0.05 0.13 -0.02 13 6 -0.03 -0.04 -0.08 0.00 -0.00 0.07 0.11 -0.18 0.01 14 6 -0.03 -0.04 -0.00 -0.01 -0.01 0.01 -0.16 -0.17 0.02 15 1 0.17 -0.05 -0.10 -0.21 -0.00 0.11 -0.28 -0.27 0.03 16 1 -0.03 -0.02 0.24 -0.02 -0.02 -0.23 -0.22 0.11 0.00 17 1 -0.24 -0.05 -0.10 0.18 -0.01 0.10 -0.29 -0.27 0.02 18 1 -0.17 0.01 -0.19 0.16 -0.06 0.20 0.08 -0.17 -0.01 19 1 0.08 -0.13 -0.18 -0.15 0.08 0.20 0.09 -0.17 0.02 20 1 0.16 0.25 -0.13 -0.03 0.30 -0.25 -0.04 -0.22 0.20 21 1 0.03 0.25 0.28 -0.09 0.27 0.14 -0.13 -0.14 -0.25 10 11 12 A A A Frequencies -- 400.2790 498.0556 594.0468 Red. masses -- 4.6692 2.1020 2.3164 Frc consts -- 0.4408 0.3072 0.4816 IR Inten -- 11.2099 2.7802 4.2547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.15 0.09 -0.02 -0.04 0.05 -0.10 0.20 2 14 0.15 -0.09 0.01 -0.01 -0.03 -0.06 0.03 0.01 -0.01 3 6 -0.10 0.06 -0.14 -0.07 0.06 -0.04 0.09 0.02 -0.14 4 6 -0.16 0.11 -0.04 -0.09 0.13 0.09 0.00 0.01 -0.01 5 6 -0.17 0.07 0.03 0.15 0.01 0.10 -0.01 -0.02 0.01 6 1 -0.08 0.05 -0.08 -0.07 -0.29 0.04 0.19 0.06 -0.11 7 1 -0.23 0.11 0.05 0.39 -0.10 0.30 -0.18 0.08 -0.04 8 1 -0.21 0.13 -0.05 -0.32 0.27 0.28 -0.13 0.06 -0.01 9 1 -0.11 0.06 0.06 -0.19 -0.22 0.03 0.05 -0.12 0.09 10 1 -0.16 -0.02 -0.29 -0.15 -0.02 -0.21 0.05 -0.18 -0.44 11 1 -0.24 -0.02 0.05 -0.07 -0.14 0.12 -0.08 -0.16 0.13 12 9 -0.06 -0.14 -0.01 0.01 -0.04 0.00 -0.01 0.06 -0.02 13 6 0.26 0.01 -0.01 -0.04 0.01 -0.01 -0.16 0.02 -0.02 14 6 0.04 0.08 -0.01 0.01 0.01 -0.00 -0.02 -0.03 0.00 15 1 -0.04 0.01 0.00 0.03 0.04 -0.00 0.05 0.08 0.02 16 1 0.01 0.24 -0.03 0.02 -0.04 0.00 0.01 -0.20 0.02 17 1 -0.03 0.01 0.00 0.03 0.02 0.00 0.07 -0.01 0.03 18 1 0.34 0.08 -0.01 -0.01 0.01 0.00 -0.06 -0.06 0.09 19 1 0.31 0.10 -0.00 -0.05 0.01 -0.00 -0.29 0.04 0.07 20 1 -0.11 0.15 0.01 -0.09 -0.13 0.11 0.17 0.11 -0.04 21 1 -0.10 0.09 0.24 0.10 -0.14 -0.21 0.15 0.03 0.48 13 14 15 A A A Frequencies -- 646.3248 706.1321 708.2010 Red. masses -- 2.0163 1.9651 1.9715 Frc consts -- 0.4963 0.5773 0.5826 IR Inten -- 8.7194 45.0371 29.2468 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.06 0.08 0.06 0.14 -0.02 0.11 -0.03 2 14 -0.03 -0.01 -0.09 0.06 -0.02 -0.07 0.09 0.02 0.04 3 6 -0.08 0.04 0.17 -0.10 -0.10 -0.05 0.02 0.03 0.04 4 6 -0.02 0.00 0.02 -0.06 -0.00 -0.00 -0.00 -0.03 -0.03 5 6 0.04 -0.02 0.01 -0.01 0.02 0.04 -0.03 0.02 -0.03 6 1 0.18 0.07 -0.05 0.04 -0.04 -0.06 -0.16 -0.03 0.05 7 1 -0.09 0.04 -0.08 0.03 -0.01 0.00 0.09 -0.06 -0.04 8 1 0.11 -0.06 -0.05 0.19 -0.12 -0.08 0.00 -0.03 -0.06 9 1 -0.08 0.17 -0.11 -0.01 0.28 -0.02 0.02 -0.00 -0.01 10 1 -0.07 0.07 0.21 0.04 0.18 0.44 0.01 -0.04 -0.06 11 1 -0.13 0.13 0.12 0.19 0.16 -0.47 -0.15 0.05 0.15 12 9 0.00 0.02 -0.00 -0.01 0.04 0.02 -0.00 -0.09 0.01 13 6 0.07 -0.02 -0.11 -0.07 0.01 0.02 -0.12 0.01 -0.10 14 6 0.01 0.01 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 15 1 -0.04 0.17 0.09 0.03 -0.04 -0.02 0.08 0.27 0.08 16 1 -0.01 0.11 0.05 0.00 -0.12 -0.01 0.02 -0.20 0.12 17 1 -0.03 -0.20 0.11 0.03 0.06 -0.03 0.05 -0.18 0.13 18 1 0.46 -0.17 0.21 -0.14 0.06 -0.05 0.18 -0.22 0.21 19 1 -0.30 0.21 0.21 -0.02 -0.07 -0.05 -0.42 0.26 0.18 20 1 0.10 0.07 -0.10 0.07 -0.18 0.39 -0.05 -0.15 0.24 21 1 0.14 0.01 0.28 -0.02 -0.10 -0.18 -0.12 -0.05 -0.37 16 17 18 A A A Frequencies -- 738.5301 785.1962 843.3897 Red. masses -- 2.3629 2.7622 3.1602 Frc consts -- 0.7593 1.0034 1.3244 IR Inten -- 50.5670 77.5180 108.0055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.08 -0.08 -0.09 -0.11 0.04 -0.13 -0.09 2 14 0.12 0.00 -0.08 0.10 -0.09 0.08 0.03 0.17 0.03 3 6 -0.04 0.10 0.15 -0.07 -0.07 -0.01 -0.07 -0.09 -0.08 4 6 -0.01 -0.00 0.03 0.00 0.03 -0.01 -0.03 0.08 0.09 5 6 -0.00 -0.02 0.01 0.03 0.04 0.01 -0.02 -0.01 0.02 6 1 0.15 0.15 0.03 -0.12 -0.08 0.04 0.07 -0.01 -0.07 7 1 -0.17 0.06 -0.11 0.09 0.06 0.23 -0.13 0.08 0.12 8 1 0.03 -0.04 -0.07 -0.04 0.10 0.21 0.13 0.03 0.15 9 1 -0.06 0.12 -0.08 -0.06 -0.14 -0.06 -0.00 0.17 0.10 10 1 -0.07 -0.01 -0.02 -0.08 0.16 0.29 0.17 0.00 0.22 11 1 -0.26 0.11 0.31 0.10 0.07 -0.25 0.32 -0.03 -0.41 12 9 -0.01 -0.04 0.01 -0.02 0.18 -0.03 -0.01 -0.18 0.01 13 6 -0.11 0.03 0.09 -0.05 0.01 -0.04 -0.00 0.01 -0.02 14 6 -0.03 -0.03 0.02 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 15 1 0.04 -0.20 -0.09 0.05 0.14 0.04 -0.02 0.10 0.05 16 1 0.01 -0.23 -0.09 0.01 -0.12 0.08 -0.02 0.05 0.07 17 1 0.07 0.24 -0.12 0.02 -0.12 0.07 -0.05 -0.17 0.06 18 1 -0.36 0.22 -0.17 0.02 -0.12 0.08 -0.11 -0.18 0.05 19 1 0.08 -0.24 -0.15 -0.10 0.16 0.06 -0.07 0.07 0.04 20 1 -0.06 0.14 -0.27 -0.29 0.27 -0.46 0.16 0.14 -0.40 21 1 -0.08 0.10 0.11 0.01 0.08 0.20 -0.00 0.12 0.26 19 20 21 A A A Frequencies -- 850.6332 864.0976 930.5591 Red. masses -- 2.9687 2.2128 1.1965 Frc consts -- 1.2656 0.9734 0.6104 IR Inten -- 8.0361 20.2319 1.7161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.05 0.13 0.00 -0.13 -0.00 -0.03 0.00 2 14 -0.01 0.05 0.01 -0.01 -0.06 0.04 -0.00 0.01 0.01 3 6 -0.12 0.07 -0.13 -0.04 0.09 -0.11 0.03 0.01 -0.01 4 6 0.08 -0.19 -0.09 -0.05 -0.03 0.13 -0.07 -0.04 0.01 5 6 0.20 0.03 0.17 -0.05 -0.05 0.10 0.00 0.08 -0.01 6 1 0.28 0.28 0.32 0.20 0.29 0.19 -0.27 -0.16 0.02 7 1 0.03 0.10 0.02 -0.25 -0.02 -0.30 0.31 -0.10 0.06 8 1 0.05 -0.16 -0.07 0.17 -0.21 -0.28 0.28 -0.19 -0.02 9 1 -0.02 -0.22 -0.24 0.11 0.43 0.24 -0.04 0.32 -0.04 10 1 -0.04 0.08 -0.05 0.05 -0.05 -0.21 0.38 -0.26 -0.07 11 1 -0.29 0.28 -0.19 -0.04 -0.02 -0.01 -0.18 0.15 0.02 12 9 0.00 -0.05 0.00 0.01 0.05 -0.01 -0.00 -0.00 -0.01 13 6 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 0.00 0.01 15 1 -0.01 0.01 0.01 0.04 0.15 0.03 -0.01 -0.08 -0.02 16 1 -0.01 0.04 0.01 0.01 -0.02 0.07 -0.00 0.01 -0.05 17 1 -0.02 -0.04 0.01 0.01 -0.09 0.06 0.01 0.08 -0.04 18 1 -0.03 -0.05 0.01 0.00 -0.08 0.04 0.05 0.06 -0.01 19 1 -0.01 0.01 0.01 0.09 0.15 0.01 -0.06 -0.07 0.00 20 1 -0.40 0.14 -0.02 0.04 -0.04 -0.07 -0.24 0.07 -0.06 21 1 -0.12 0.04 0.07 -0.01 0.01 -0.22 0.39 -0.15 0.11 22 23 24 A A A Frequencies -- 953.2346 979.3081 981.0415 Red. masses -- 1.6845 1.5689 1.2549 Frc consts -- 0.9018 0.8865 0.7116 IR Inten -- 2.1552 1.8086 9.8749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.03 0.01 -0.00 0.00 0.00 -0.01 0.02 2 14 -0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.04 3 6 0.08 -0.04 0.03 0.01 0.00 0.01 0.01 0.01 0.02 4 6 -0.13 0.07 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.01 5 6 0.13 -0.06 -0.01 -0.02 0.01 0.00 -0.02 0.03 -0.01 6 1 0.37 -0.01 -0.20 -0.04 -0.01 0.00 -0.11 -0.05 -0.00 7 1 -0.03 -0.01 -0.20 0.02 -0.01 0.00 0.06 -0.01 0.07 8 1 0.02 -0.03 -0.19 -0.01 -0.00 -0.01 0.02 -0.01 0.04 9 1 -0.20 0.28 -0.20 0.01 -0.01 0.01 -0.00 -0.03 -0.04 10 1 0.22 -0.19 -0.05 -0.03 0.02 0.00 0.03 -0.03 -0.01 11 1 0.28 -0.23 0.04 -0.05 0.02 0.04 -0.10 0.06 0.06 12 9 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.01 -0.05 -0.12 0.04 0.02 0.04 0.08 14 6 0.00 0.00 -0.02 0.08 0.14 -0.04 -0.03 -0.04 -0.07 15 1 0.02 0.11 0.02 -0.14 0.14 0.07 0.10 0.40 0.08 16 1 0.00 0.00 0.06 -0.00 0.55 0.03 0.01 -0.15 0.23 17 1 -0.01 -0.09 0.04 -0.17 -0.14 0.03 0.01 -0.36 0.16 18 1 -0.09 -0.08 0.01 -0.45 -0.47 0.04 -0.32 -0.15 0.00 19 1 0.10 0.08 -0.01 -0.16 -0.29 0.03 0.50 0.36 -0.06 20 1 -0.38 0.11 0.00 -0.03 0.01 0.00 0.03 -0.02 0.02 21 1 -0.28 0.08 -0.06 0.04 -0.02 -0.00 0.11 -0.04 0.05 25 26 27 A A A Frequencies -- 1021.1529 1023.9968 1052.3691 Red. masses -- 1.9395 2.8281 1.0988 Frc consts -- 1.1916 1.7472 0.7170 IR Inten -- 6.8006 13.5960 21.5408 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.14 0.03 0.07 -0.01 -0.01 0.01 2 14 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.03 -0.00 3 6 0.02 -0.01 0.01 -0.10 0.09 -0.07 0.01 -0.02 0.01 4 6 -0.01 -0.00 -0.01 0.11 -0.00 0.21 -0.01 -0.01 -0.00 5 6 -0.01 0.00 0.02 0.07 -0.09 -0.21 -0.01 0.00 0.01 6 1 -0.03 0.05 0.07 0.06 -0.25 -0.35 -0.08 0.08 0.15 7 1 0.05 -0.07 -0.13 0.23 -0.22 -0.30 0.15 -0.17 -0.30 8 1 -0.11 -0.00 -0.17 0.24 -0.04 0.27 -0.21 0.00 -0.32 9 1 0.04 0.01 0.07 0.25 0.08 0.39 0.10 -0.01 0.16 10 1 -0.16 0.10 -0.00 -0.10 0.11 -0.05 -0.36 0.23 0.04 11 1 0.07 -0.08 0.04 -0.09 0.08 -0.07 0.23 -0.21 0.00 12 9 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 13 6 0.00 0.22 -0.02 -0.00 0.02 0.01 0.01 -0.05 0.00 14 6 0.09 -0.16 0.01 0.01 -0.01 -0.00 -0.03 0.03 -0.00 15 1 -0.27 -0.36 0.09 -0.02 -0.00 0.01 0.08 0.09 -0.02 16 1 -0.04 0.45 -0.02 -0.00 0.04 0.01 0.01 -0.15 0.01 17 1 -0.27 -0.40 -0.01 -0.03 -0.06 0.01 0.08 0.10 0.01 18 1 -0.22 -0.02 0.01 -0.06 -0.03 0.00 0.04 -0.00 -0.01 19 1 -0.19 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.00 0.00 20 1 -0.15 0.03 0.01 -0.17 0.04 0.07 -0.30 0.07 -0.02 21 1 0.17 -0.08 -0.01 -0.06 -0.01 0.06 0.41 -0.17 0.07 28 29 30 A A A Frequencies -- 1105.0152 1182.1843 1225.6117 Red. masses -- 1.2184 1.6430 1.4935 Frc consts -- 0.8765 1.3529 1.3217 IR Inten -- 44.3314 3.6573 0.4858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.00 -0.13 0.01 -0.05 -0.01 0.06 -0.02 2 14 0.02 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 3 6 -0.05 0.06 -0.00 0.09 -0.10 -0.04 -0.06 -0.03 0.01 4 6 0.02 -0.01 0.03 -0.07 0.06 0.02 0.07 0.11 -0.03 5 6 0.03 -0.01 -0.03 0.09 -0.01 0.02 -0.04 -0.12 0.03 6 1 -0.20 0.19 0.37 0.08 0.09 0.13 0.15 0.13 0.08 7 1 0.05 -0.02 -0.02 0.05 -0.02 -0.11 -0.20 -0.07 -0.20 8 1 0.02 -0.02 -0.01 -0.03 0.01 -0.12 -0.11 0.22 0.15 9 1 -0.24 0.05 -0.37 0.03 0.14 0.15 0.01 -0.20 -0.03 10 1 0.12 -0.12 -0.10 -0.18 0.19 0.13 0.44 -0.30 0.06 11 1 0.40 -0.28 -0.05 -0.49 0.33 0.04 -0.16 0.20 -0.11 12 9 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 14 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 0.02 0.00 16 1 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 17 1 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.02 0.00 18 1 -0.03 -0.02 0.01 -0.00 0.01 -0.00 -0.00 0.02 -0.00 19 1 -0.02 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 20 1 0.45 -0.16 0.09 0.54 -0.20 0.06 -0.21 -0.00 0.09 21 1 0.17 -0.04 0.12 0.18 -0.01 0.16 0.49 -0.18 -0.01 31 32 33 A A A Frequencies -- 1263.0916 1275.6610 1283.5845 Red. masses -- 1.2440 1.5098 1.3222 Frc consts -- 1.1693 1.4476 1.2835 IR Inten -- 1.4557 3.5415 6.8914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.01 0.02 -0.00 -0.06 0.02 -0.04 2 14 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.00 3 6 0.01 -0.00 -0.00 0.03 0.00 -0.02 -0.07 0.04 0.05 4 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.04 -0.06 5 6 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.03 0.05 0.05 6 1 0.02 -0.01 -0.03 0.02 -0.00 -0.02 0.21 -0.19 -0.34 7 1 -0.01 -0.00 -0.00 -0.08 0.03 0.05 0.01 0.10 0.16 8 1 0.00 0.00 0.01 0.09 -0.02 0.11 -0.16 -0.03 -0.26 9 1 -0.02 -0.00 -0.04 -0.10 0.02 -0.13 0.34 -0.06 0.47 10 1 -0.01 0.01 0.00 -0.08 0.07 -0.01 0.22 -0.22 -0.06 11 1 -0.02 0.01 0.01 -0.04 0.00 0.03 0.23 -0.12 -0.05 12 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 13 6 -0.00 -0.01 -0.08 0.16 0.09 -0.01 0.02 0.02 -0.00 14 6 0.00 0.01 0.12 -0.09 0.00 0.00 -0.01 0.00 0.00 15 1 0.02 -0.34 -0.05 0.18 0.10 -0.08 0.03 0.01 -0.01 16 1 -0.00 -0.01 -0.21 -0.02 -0.31 0.02 -0.00 -0.04 -0.00 17 1 -0.02 0.33 -0.11 0.18 0.11 0.06 0.02 0.02 0.00 18 1 -0.25 -0.52 0.10 -0.42 -0.39 -0.02 -0.08 -0.08 0.00 19 1 0.26 0.53 -0.00 -0.43 -0.39 0.11 -0.07 -0.06 0.01 20 1 0.00 -0.01 0.01 -0.05 0.00 0.02 0.26 -0.11 0.04 21 1 0.05 -0.02 0.01 0.07 -0.02 -0.02 0.15 -0.01 0.08 34 35 36 A A A Frequencies -- 1288.0464 1345.3413 1351.0308 Red. masses -- 1.1980 1.3708 1.2657 Frc consts -- 1.1710 1.4618 1.3612 IR Inten -- 2.5301 1.5014 0.8292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.04 0.01 0.02 0.02 -0.01 -0.02 -0.02 2 14 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 3 6 0.04 0.02 -0.02 0.00 0.02 0.02 0.01 0.03 0.02 4 6 -0.02 -0.05 0.01 -0.09 0.00 -0.08 -0.04 0.01 -0.10 5 6 -0.03 -0.03 0.04 0.07 -0.08 -0.08 -0.03 0.02 0.09 6 1 0.23 -0.18 -0.35 -0.15 0.26 0.44 0.06 -0.03 -0.03 7 1 -0.26 0.17 0.27 -0.22 0.21 0.36 0.20 -0.28 -0.54 8 1 0.23 -0.11 0.23 0.23 -0.04 0.30 0.34 0.02 0.60 9 1 -0.15 0.04 -0.21 0.26 0.05 0.45 0.09 -0.03 0.09 10 1 -0.28 0.21 -0.04 -0.04 0.03 -0.00 -0.09 0.03 -0.07 11 1 0.09 -0.11 0.06 0.08 -0.08 0.04 0.14 -0.07 0.00 12 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.03 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 0.06 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 17 1 -0.03 -0.03 -0.01 -0.00 0.01 -0.01 0.01 0.01 0.00 18 1 0.11 0.11 -0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 19 1 0.05 0.03 -0.02 0.03 0.03 -0.01 -0.01 -0.00 0.00 20 1 -0.05 -0.04 0.07 -0.13 0.03 0.03 0.12 -0.07 0.01 21 1 0.46 -0.14 0.02 0.06 -0.03 -0.01 -0.08 0.06 0.07 37 38 39 A A A Frequencies -- 1417.8865 1450.2835 1453.8366 Red. masses -- 1.1932 1.0836 1.0822 Frc consts -- 1.4133 1.3429 1.3477 IR Inten -- 1.0863 7.7523 8.4974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.03 -0.00 -0.07 -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 0.01 -0.00 -0.00 -0.00 -0.02 0.02 -0.07 4 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 5 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 6 1 -0.01 -0.00 0.01 -0.08 -0.04 0.01 0.06 0.05 -0.02 7 1 0.00 0.00 -0.00 -0.05 0.03 -0.02 0.08 -0.05 0.02 8 1 -0.01 0.00 -0.01 -0.08 0.04 0.01 0.08 -0.03 -0.03 9 1 -0.01 0.00 -0.00 0.00 0.07 -0.02 0.01 -0.10 0.02 10 1 -0.02 -0.02 -0.04 0.02 0.01 0.02 0.34 0.22 0.55 11 1 0.01 0.04 -0.04 -0.01 -0.01 0.01 -0.17 -0.46 0.48 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 0.00 0.01 -0.01 0.00 14 6 -0.02 -0.13 0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 15 1 0.21 0.51 0.16 0.02 -0.03 -0.02 0.04 0.04 0.00 16 1 -0.14 0.54 -0.04 0.00 -0.00 -0.03 -0.01 0.03 -0.04 17 1 0.20 0.48 -0.25 -0.01 -0.04 0.03 -0.01 0.02 -0.02 18 1 -0.02 0.02 -0.02 -0.06 0.07 -0.08 -0.04 0.05 -0.06 19 1 -0.02 0.02 0.02 -0.06 0.08 0.07 -0.04 0.05 0.05 20 1 -0.01 -0.02 0.02 -0.31 -0.41 0.45 0.02 0.01 -0.02 21 1 -0.02 0.02 0.02 -0.05 0.39 0.55 -0.00 -0.01 -0.01 40 41 42 A A A Frequencies -- 1456.9399 1496.9203 1503.0585 Red. masses -- 1.0788 1.0801 1.0600 Frc consts -- 1.3491 1.4259 1.4109 IR Inten -- 6.9459 4.3309 7.8128 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -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 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 4 6 0.00 -0.00 -0.00 0.02 -0.06 -0.02 -0.01 0.01 0.01 5 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 6 1 -0.01 -0.00 0.00 0.30 0.30 -0.03 0.25 0.26 -0.02 7 1 -0.00 0.00 -0.01 0.31 -0.16 0.25 0.28 -0.14 0.21 8 1 -0.01 0.01 0.00 -0.41 0.21 0.28 0.10 -0.05 -0.06 9 1 0.00 0.01 -0.00 0.09 0.52 -0.05 -0.03 -0.11 0.01 10 1 0.04 0.03 0.07 0.00 0.01 0.01 -0.03 -0.02 -0.05 11 1 -0.03 -0.05 0.06 -0.01 -0.01 0.01 0.02 0.03 -0.04 12 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.04 0.07 -0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.00 14 6 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.04 0.01 -0.00 15 1 0.00 0.05 0.02 -0.10 0.07 0.08 0.37 -0.24 -0.30 16 1 -0.01 -0.03 -0.01 0.02 -0.09 0.01 -0.09 0.32 -0.02 17 1 -0.01 0.04 -0.03 -0.10 0.05 -0.09 0.39 -0.18 0.32 18 1 0.35 -0.38 0.45 -0.01 0.00 -0.01 0.04 0.01 0.03 19 1 0.33 -0.45 -0.41 -0.01 -0.00 0.01 0.04 0.01 -0.03 20 1 -0.06 -0.07 0.08 0.01 0.00 -0.01 -0.01 -0.03 0.02 21 1 -0.01 0.07 0.10 0.01 -0.01 -0.01 -0.00 0.02 0.03 43 44 45 A A A Frequencies -- 1506.5584 1510.4754 3007.6575 Red. masses -- 1.0803 1.0381 1.0698 Frc consts -- 1.4447 1.3954 5.7020 IR Inten -- 0.9403 9.1394 17.4491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 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 -0.01 -0.00 0.00 -0.00 0.01 0.01 -0.00 4 6 0.02 -0.04 -0.02 0.00 -0.00 -0.00 -0.01 -0.06 0.00 5 6 0.05 0.01 0.02 0.00 -0.00 0.00 0.02 0.03 -0.01 6 1 -0.26 -0.29 0.02 -0.02 -0.02 0.00 -0.02 0.03 -0.03 7 1 -0.31 0.15 -0.22 -0.03 0.02 -0.01 -0.24 -0.38 0.10 8 1 -0.33 0.17 0.20 -0.03 0.02 0.01 0.32 0.74 -0.19 9 1 0.08 0.40 -0.03 0.01 0.03 -0.00 -0.22 0.02 0.15 10 1 0.05 0.03 0.08 0.02 0.01 0.04 -0.04 -0.07 0.05 11 1 -0.03 -0.06 0.06 -0.02 -0.03 0.03 -0.03 -0.03 -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 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 14 6 -0.03 0.00 0.00 -0.00 -0.00 -0.05 -0.00 0.00 -0.00 15 1 0.27 -0.12 -0.20 -0.41 -0.25 0.07 0.01 -0.01 0.03 16 1 -0.06 0.21 -0.08 0.01 0.07 0.69 -0.02 -0.00 0.00 17 1 0.21 -0.13 0.20 0.45 0.25 0.04 0.01 -0.01 -0.02 18 1 0.02 0.02 0.01 -0.01 -0.05 0.00 -0.00 0.00 0.01 19 1 0.02 0.01 -0.01 0.01 0.05 -0.01 -0.00 0.00 -0.01 20 1 0.04 0.07 -0.07 -0.01 -0.01 0.01 0.00 0.01 0.01 21 1 0.01 -0.06 -0.09 0.01 0.01 0.02 0.04 0.08 -0.05 46 47 48 A A A Frequencies -- 3012.2747 3014.2264 3019.4090 Red. masses -- 1.0593 1.0622 1.0621 Frc consts -- 5.6632 5.6858 5.7051 IR Inten -- 11.4887 28.8597 15.2347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.02 -0.03 0.05 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 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.05 -0.03 -0.01 -0.02 0.00 -0.01 6 1 0.01 -0.01 0.01 0.23 -0.25 0.25 0.18 -0.18 0.19 7 1 0.01 0.02 -0.01 0.36 0.59 -0.15 0.08 0.14 -0.04 8 1 0.01 0.02 -0.01 0.14 0.31 -0.08 -0.01 -0.02 0.01 9 1 -0.02 0.00 0.01 -0.27 0.04 0.18 -0.04 0.01 0.03 10 1 0.00 0.01 -0.00 -0.02 -0.03 0.02 0.00 0.00 -0.00 11 1 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -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 -0.05 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 15 1 -0.03 0.03 -0.07 -0.00 0.00 -0.01 0.08 -0.07 0.16 16 1 -0.06 -0.01 0.00 0.01 0.00 -0.00 -0.16 -0.03 0.00 17 1 -0.03 0.04 0.06 -0.00 0.00 0.00 0.06 -0.08 -0.13 18 1 0.28 -0.32 -0.55 -0.01 0.02 0.03 0.01 -0.01 -0.02 19 1 0.31 -0.24 0.58 -0.01 0.01 -0.03 0.01 -0.01 0.02 20 1 0.00 0.01 0.01 0.00 0.02 0.01 -0.04 -0.24 -0.19 21 1 -0.01 -0.02 0.01 -0.11 -0.23 0.14 0.31 0.65 -0.39 49 50 51 A A A Frequencies -- 3022.2588 3027.6155 3043.0795 Red. masses -- 1.0376 1.0657 1.1004 Frc consts -- 5.5838 5.7555 6.0036 IR Inten -- 40.4166 14.0136 3.7192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -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 -0.03 0.06 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -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 0.06 -0.06 0.06 -0.02 0.02 -0.02 0.00 -0.00 0.00 7 1 0.00 0.01 -0.00 -0.03 -0.05 0.01 -0.00 -0.00 0.00 8 1 0.01 0.02 -0.00 -0.01 -0.03 0.00 0.00 0.00 -0.00 9 1 -0.02 0.00 0.02 -0.22 0.04 0.15 0.00 -0.00 -0.00 10 1 0.01 0.01 -0.01 0.40 0.64 -0.45 0.00 0.00 -0.00 11 1 -0.01 -0.01 -0.01 -0.20 -0.23 -0.23 -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 -0.00 -0.01 -0.09 14 6 -0.01 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 15 1 -0.22 0.19 -0.45 0.01 -0.01 0.01 -0.09 0.08 -0.18 16 1 0.54 0.09 -0.02 -0.01 -0.00 0.00 0.01 0.00 0.01 17 1 -0.22 0.27 0.44 0.00 -0.00 -0.01 0.08 -0.10 -0.16 18 1 -0.01 0.01 0.03 -0.00 0.00 0.01 -0.29 0.32 0.52 19 1 -0.02 0.01 -0.04 -0.01 0.00 -0.01 0.32 -0.24 0.54 20 1 -0.01 -0.08 -0.06 0.00 0.00 0.00 -0.00 -0.01 -0.01 21 1 0.10 0.21 -0.12 -0.00 -0.00 0.00 0.01 0.01 -0.01 52 53 54 A A A Frequencies -- 3053.1705 3058.3537 3076.4673 Red. masses -- 1.0921 1.1011 1.1015 Frc consts -- 5.9979 6.0680 6.1427 IR Inten -- 47.2141 47.8862 36.1820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -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 0.01 0.01 0.00 0.02 -0.01 -0.01 -0.00 4 6 -0.05 -0.00 0.03 -0.05 -0.02 0.03 -0.00 -0.00 0.00 5 6 -0.02 0.04 -0.04 0.01 -0.05 0.03 -0.00 -0.00 0.00 6 1 0.37 -0.37 0.39 -0.30 0.30 -0.31 -0.00 0.00 -0.00 7 1 -0.11 -0.16 0.04 0.22 0.35 -0.08 0.01 0.01 -0.00 8 1 0.04 0.13 -0.03 0.13 0.33 -0.07 0.00 0.01 -0.00 9 1 0.55 -0.10 -0.36 0.45 -0.08 -0.30 0.00 -0.00 -0.00 10 1 0.08 0.12 -0.09 0.04 0.07 -0.05 0.02 0.03 -0.03 11 1 -0.07 -0.08 -0.09 -0.11 -0.13 -0.14 0.05 0.06 0.07 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 -0.09 0.02 0.01 15 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.11 -0.11 0.27 16 1 0.00 0.00 0.00 0.02 0.00 -0.00 0.79 0.16 -0.02 17 1 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.16 -0.23 -0.38 18 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.05 -0.08 19 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 0.04 20 1 0.01 0.07 0.06 -0.02 -0.13 -0.12 0.01 0.05 0.04 21 1 -0.05 -0.11 0.07 0.04 0.08 -0.05 0.00 0.01 -0.01 55 56 57 A A A Frequencies -- 3080.4841 3082.3893 3083.4186 Red. masses -- 1.1001 1.0986 1.0960 Frc consts -- 6.1509 6.1500 6.1395 IR Inten -- 23.0491 31.8175 18.7250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.07 -0.04 2 14 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.02 0.03 0.01 -0.04 -0.06 -0.03 -0.01 -0.01 -0.00 4 6 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 6 1 0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.04 0.04 -0.04 7 1 0.00 0.01 -0.00 0.02 0.03 -0.01 0.08 0.13 -0.03 8 1 -0.03 -0.07 0.02 0.05 0.13 -0.03 0.02 0.05 -0.01 9 1 -0.03 0.01 0.02 0.06 -0.01 -0.04 0.03 -0.01 -0.02 10 1 -0.08 -0.14 0.11 0.16 0.25 -0.20 0.03 0.04 -0.03 11 1 -0.21 -0.23 -0.27 0.38 0.44 0.51 0.05 0.05 0.06 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 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.01 14 6 -0.01 -0.00 -0.07 0.00 -0.00 -0.04 0.01 -0.00 0.02 15 1 0.26 -0.23 0.52 0.14 -0.12 0.26 -0.08 0.07 -0.15 16 1 0.10 0.02 -0.02 -0.03 -0.01 -0.01 -0.08 -0.01 0.01 17 1 -0.20 0.25 0.38 -0.14 0.17 0.27 0.04 -0.05 -0.07 18 1 -0.07 0.08 0.13 -0.05 0.05 0.08 0.01 -0.01 -0.02 19 1 0.09 -0.07 0.15 0.05 -0.04 0.08 -0.02 0.02 -0.04 20 1 0.03 0.18 0.17 -0.00 -0.01 -0.01 0.11 0.64 0.60 21 1 0.02 0.04 -0.03 -0.00 -0.00 0.00 0.12 0.25 -0.17 ------------------- - 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 -- 859.783320 1342.333426 1613.986656 X 0.999284 0.037776 -0.002105 Y -0.037717 0.999018 0.023242 Z 0.002981 -0.023146 0.999728 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10074 0.06452 0.05366 Rotational constants (GHZ): 2.09907 1.34448 1.11819 Zero-point vibrational energy 472701.3 (Joules/Mol) 112.97832 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.73 99.88 206.52 213.04 299.28 (Kelvin) 361.90 379.63 406.94 473.45 575.91 716.59 854.70 929.92 1015.97 1018.94 1062.58 1129.72 1213.45 1223.87 1243.24 1338.87 1371.49 1409.01 1411.50 1469.21 1473.30 1514.12 1589.87 1700.90 1763.38 1817.31 1835.39 1846.79 1853.21 1935.65 1943.83 2040.02 2086.63 2091.75 2096.21 2153.73 2162.57 2167.60 2173.24 4327.35 4333.99 4336.80 4344.26 4348.36 4356.06 4378.31 4392.83 4400.29 4426.35 4432.13 4434.87 4436.35 Zero-point correction= 0.180042 (Hartree/Particle) Thermal correction to Energy= 0.189978 Thermal correction to Enthalpy= 0.190923 Thermal correction to Gibbs Free Energy= 0.144837 Sum of electronic and zero-point Energies= -625.854421 Sum of electronic and thermal Energies= -625.844485 Sum of electronic and thermal Enthalpies= -625.843541 Sum of electronic and thermal Free Energies= -625.889626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.213 36.792 96.995 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.012 Vibrational 117.436 30.830 27.413 Vibration 1 0.597 1.973 4.448 Vibration 2 0.598 1.969 4.170 Vibration 3 0.616 1.910 2.756 Vibration 4 0.617 1.905 2.697 Vibration 5 0.641 1.828 2.061 Vibration 6 0.664 1.760 1.720 Vibration 7 0.670 1.739 1.636 Vibration 8 0.682 1.705 1.516 Vibration 9 0.712 1.617 1.265 Vibration 10 0.766 1.470 0.962 Vibration 11 0.854 1.254 0.663 Vibration 12 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.239659D-66 -66.620407 -153.399155 Total V=0 0.156056D+17 16.193281 37.286407 Vib (Bot) 0.812955D-80 -80.089934 -184.413887 Vib (Bot) 1 0.342559D+01 0.534735 1.231273 Vib (Bot) 2 0.297102D+01 0.472906 1.088907 Vib (Bot) 3 0.141524D+01 0.150831 0.347301 Vib (Bot) 4 0.137019D+01 0.136781 0.314950 Vib (Bot) 5 0.955594D+00 -0.019727 -0.045422 Vib (Bot) 6 0.775374D+00 -0.110489 -0.254410 Vib (Bot) 7 0.734718D+00 -0.133879 -0.308268 Vib (Bot) 8 0.678743D+00 -0.168294 -0.387512 Vib (Bot) 9 0.568139D+00 -0.245546 -0.565390 Vib (Bot) 10 0.445189D+00 -0.351456 -0.809257 Vib (Bot) 11 0.330558D+00 -0.480752 -1.106973 Vib (Bot) 12 0.252898D+00 -0.597055 -1.374771 Vib (V=0) 0.529363D+03 2.723754 6.271675 Vib (V=0) 1 0.396189D+01 0.597902 1.376720 Vib (V=0) 2 0.351280D+01 0.545654 1.256414 Vib (V=0) 3 0.200097D+01 0.301240 0.693632 Vib (V=0) 4 0.195857D+01 0.291939 0.672214 Vib (V=0) 5 0.157850D+01 0.198244 0.456474 Vib (V=0) 6 0.142261D+01 0.153085 0.352492 Vib (V=0) 7 0.138871D+01 0.142613 0.328377 Vib (V=0) 8 0.134303D+01 0.128084 0.294925 Vib (V=0) 9 0.125682D+01 0.099274 0.228587 Vib (V=0) 10 0.116947D+01 0.067990 0.156553 Vib (V=0) 11 0.109939D+01 0.041152 0.094756 Vib (V=0) 12 0.106032D+01 0.025436 0.058570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.603402D+08 7.780607 17.915509 Rotational 0.488563D+06 5.688920 13.099223 ================================================== 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 = -0.538592 Inertia moments : X= 240.76385 , Y= 375.89164 , Z= 451.96230 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 0.118546D-02 0.000000D+00 3 0.230367D-02 0.160548D-02 0.000000D+00 4 -0.108523D-02 0.364475D-02 0.740181D-02 0.000000D+00 5 -0.834319D-02 -0.617271D-02 0.165640D-02 -0.132237D-02 0.000000D+00 6 0.547660D-02 -0.844325D-02 0.687247D-02 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 -0.194107D-02 -0.197862D-01 0.111650D-01 -0.285409D-02 0.695378D-02 9 -0.219466D-02 -0.132144D-01 -0.249620D-01 0.288416D-02 0.280167D-02 10 -0.243577D-01 0.495949D-02 0.000000D+00 -0.358536D-02 0.996757D-02 11 0.870758D-02 0.000000D+00 0.118730D-02 0.000000D+00 0.104593D-01 12 0.000000D+00 0.000000D+00 0.209560D-02 0.000000D+00 0.000000D+00 13 -0.342624D-02 0.578359D-02 -0.241075D-02 0.000000D+00 0.497148D-02 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-0.732684D-01 -0.110558D-01 38 0.649677D-02 -0.843788D-01 0.782236D-02 0.695315D-01 0.732951D-02 39 0.156595D-01 -0.258343D-01 -0.355961D-02 0.530482D-01 -0.924058D-02 40 -0.231865D-01 -0.176781D+00 0.191833D-02 -0.445440D-01 -0.488421D-01 41 0.112848D+00 -0.135358D+00 -0.101528D-02 -0.103186D+00 0.731538D-01 42 0.124818D+00 -0.142618D-01 -0.129639D+00 0.124556D+00 0.171968D+00 43 0.721617D-01 0.973122D-01 -0.191828D+00 -0.265358D+00 0.594828D-01 44 0.444229D-01 -0.686625D-01 -0.748224D-01 0.518471D-01 0.114660D+00 45 0.350502D-01 0.977616D-01 -0.975745D-01 0.219943D+00 0.156849D+00 46 -0.830686D-01 0.286291D-01 0.164022D+00 0.158039D+00 -0.163337D+00 47 -0.141476D-01 0.186454D+00 0.458461D-01 0.187509D-01 -0.738422D-01 48 -0.799909D-01 0.100976D-02 -0.196115D+00 -0.299190D-01 0.207478D+00 49 -0.442863D-01 -0.886516D-01 0.278910D+00 0.131113D+00 -0.393909D+00 50 0.451653D-01 -0.706543D-01 0.848335D-02 0.218476D+00 0.867416D-01 51 0.598627D-01 -0.707220D-01 0.301615D-01 -0.978071D-01 -0.238117D-01 52 -0.117482D-01 -0.168467D+00 -0.267714D-01 0.851002D-01 0.435494D-01 53 -0.298590D-01 -0.620098D-01 -0.346925D-01 -0.295176D+00 -0.705036D-01 54 -0.211660D-01 0.123280D+00 0.177336D+00 0.805129D-02 -0.265078D+00 55 -0.443337D-01 0.172343D+00 0.172319D+00 0.116392D+00 -0.208832D+00 56 -0.123436D-01 -0.113761D+00 0.746650D-01 -0.328099D-01 -0.608092D-01 57 0.205043D-01 0.278265D+00 -0.137254D+00 -0.583921D-01 0.101764D+00 36 37 38 39 40 36 0.000000D+00 37 -0.167919D+00 0.000000D+00 38 0.118414D-01 -0.311139D-02 0.000000D+00 39 0.274384D+00 -0.298249D-02 -0.892756D-01 0.000000D+00 40 -0.776097D-01 0.253880D-01 0.527287D-01 0.699139D-02 0.000000D+00 41 0.495790D-01 0.312530D-01 -0.105030D+00 0.541377D-01 -0.239688D+00 42 -0.135434D-01 -0.306757D-01 -0.212617D-01 -0.130658D+00 -0.278416D+00 43 0.652949D-01 0.521151D-01 -0.183403D+00 -0.612125D-01 -0.131060D+00 44 0.000000D+00 -0.236503D-01 -0.173053D+00 -0.228604D-01 -0.765758D-01 45 -0.669541D-01 -0.227017D-01 0.332195D-01 0.136478D-01 -0.857997D-01 46 0.185070D-01 -0.207990D-01 -0.130542D+00 0.410670D-01 0.471527D-01 47 -0.378236D-02 -0.608066D-01 -0.165148D-02 0.535864D-01 -0.471994D-01 48 0.413060D-01 -0.109771D-01 0.705647D-01 0.586900D-01 0.304821D+00 49 0.668044D-02 0.364496D-01 -0.693108D-02 0.702292D-01 -0.871947D-01 50 0.357909D+00 -0.655506D-01 0.170388D+00 -0.409858D-01 -0.227066D-01 51 0.492496D+00 0.528074D-01 0.547803D-01 0.923454D-01 -0.117157D+00 52 -0.257672D+00 0.392975D-01 -0.133545D+00 0.122598D+00 -0.385526D+00 53 -0.753745D-01 0.614268D-01 -0.586120D-01 0.225938D-01 -0.210364D-01 54 0.987036D-02 -0.205453D-01 -0.190407D+00 -0.254347D+00 -0.798274D-01 55 0.269022D-01 -0.411076D-01 -0.500353D-02 -0.231692D+00 -0.201356D+00 56 -0.650354D-01 0.223438D-01 -0.735525D-01 0.178370D+00 0.121590D-01 57 -0.246944D-01 -0.439095D-01 -0.120224D+00 -0.493764D+00 0.676854D-01 41 42 43 44 45 41 0.000000D+00 42 0.104243D+00 0.000000D+00 43 0.161804D+00 0.122831D-01 0.000000D+00 44 0.761731D-01 0.975067D-02 -0.108637D+00 0.000000D+00 45 0.405659D-01 0.359379D-01 -0.415542D-01 0.909698D-01 0.000000D+00 46 -0.138271D+00 0.219569D-01 -0.566825D-02 -0.697616D-02 -0.232732D-01 47 0.287198D-01 -0.488597D-01 0.535072D-01 0.177067D+00 0.528142D-01 48 -0.696982D-01 0.156561D+00 0.140246D+00 0.528165D-01 0.621129D-01 49 0.158891D+00 0.286412D+00 0.273370D+00 0.925384D-01 0.773131D-01 50 0.781995D-01 0.612844D-01 -0.791809D-01 -0.567281D-01 0.103973D+00 51 0.310697D+00 -0.112892D+00 -0.517422D-01 0.246778D-01 -0.456326D-01 52 0.328828D+00 0.106692D+00 -0.136488D+00 0.754846D-01 -0.103461D+00 53 0.782569D-01 -0.738113D-01 0.122265D+00 -0.765927D-01 0.499041D-02 54 0.134392D+00 -0.155066D+00 -0.207917D+00 0.539509D-01 -0.184593D+00 55 0.103075D+00 -0.207722D+00 -0.199780D+00 -0.270407D-02 0.143850D+00 56 -0.841951D-01 0.649419D-01 -0.176286D+00 0.291767D-02 -0.959326D-01 57 0.143883D+00 0.137879D+00 0.326281D-01 0.188697D+00 0.652444D-01 46 47 48 49 50 46 0.000000D+00 47 0.509686D-02 0.000000D+00 48 -0.547665D-01 0.724290D-01 0.000000D+00 49 -0.501670D-01 -0.643688D-01 -0.101799D+00 0.000000D+00 50 0.000000D+00 -0.456344D-01 -0.134062D-01 0.203456D-01 0.000000D+00 51 0.827170D-01 -0.104927D+00 -0.724156D-01 0.178545D+00 -0.113423D+00 52 0.842485D-01 0.155209D+00 -0.108169D+00 0.288159D+00 -0.900827D-02 53 0.102567D-01 0.226023D+00 -0.312609D-01 0.331012D-01 -0.394571D-01 54 -0.156688D+00 -0.147161D+00 0.109751D+00 -0.589739D-01 0.153074D+00 55 -0.684442D-01 0.257335D+00 0.104057D+00 -0.880418D-01 -0.156581D+00 56 0.792229D-01 -0.187851D+00 0.106081D-01 -0.912854D-01 0.122259D+00 57 -0.201274D+00 -0.610366D-01 -0.796902D-01 0.381232D+00 0.424556D-01 51 52 53 54 55 51 0.000000D+00 52 -0.285065D-01 0.000000D+00 53 0.537654D-01 -0.630899D-02 0.000000D+00 54 0.767417D-01 0.234934D+00 0.343889D-01 0.000000D+00 55 0.218295D+00 0.204401D+00 -0.405462D-01 -0.213985D-01 0.000000D+00 56 0.329684D-02 0.130862D+00 0.197348D+00 0.152197D+00 -0.407793D-01 57 -0.110086D+00 -0.313224D+00 -0.812656D-02 0.171839D-01 -0.717271D-01 56 57 56 0.000000D+00 57 0.000000D+00 0.000000D+00 1531 Coriolis couplings larger than .100D-02 along the X axis 1532 Coriolis couplings larger than .100D-02 along the Y axis 1521 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) 1.11548 -0.14136 0.58932 0.06269 -1.23421 0.73655 Q( 2) -0.84986 0.26161 -0.54510 0.49600 1.18783 -0.51672 Q( 3) 1.03234 -0.15994 0.58903 -1.01239 -0.17574 0.27876 Q( 4) 1.09350 0.54489 -0.61458 0.07510 -0.11374 -1.23228 Q( 5) -0.43719 -0.43340 0.61896 0.76565 -0.41715 0.20101 Q( 6) 1.76171 0.56738 2.64375 0.12839 0.26926 1.90923 Q( 7) 0.03484 0.08040 -0.21328 1.30164 -1.23075 0.09802 Q( 8) 1.91593 -0.94161 0.87937 -0.07429 0.43799 1.41149 Q( 9) -2.46499 0.08227 -3.09617 -0.21497 0.06951 -2.40192 Q( 10) -0.83481 0.69626 0.46082 -0.53775 -0.03703 -0.38735 Q( 11) 1.55462 -0.33891 0.53393 -0.40759 0.62498 1.34196 Q( 12) -2.64489 -0.65321 -2.60397 0.07980 0.15685 -1.00827 Q( 13) -2.59608 1.06475 -1.18375 -0.61225 -0.74696 -3.20955 Q( 14) 0.02459 0.14703 0.13832 1.55922 1.08377 -0.13715 Q( 15) -0.10339 0.18577 -0.33844 0.19098 0.62832 0.97979 Q( 16) -1.27036 1.01338 0.19419 -0.27668 -0.33587 0.95018 Q( 17) -1.07058 -1.30121 1.35774 0.02763 0.01203 -0.22852 Q( 18) 0.59823 -1.04122 0.93829 0.13971 -0.18627 -1.54780 Q( 19) -0.76624 -0.28931 -0.77757 0.01575 -0.63915 2.00092 Q( 20) 0.00275 0.34252 0.77429 0.61563 0.21951 -1.30883 Q( 21) -0.56377 0.33986 1.37942 0.00002 -0.11452 -0.69464 Q( 22) 0.38715 0.37198 1.03322 0.71508 1.47908 -0.86849 Q( 23) 0.43186 0.26117 -0.41565 -0.70867 0.40085 -0.02723 Q( 24) 2.60763 2.09566 -2.83370 -0.40481 -0.22144 0.46240 Q( 25) -1.21572 -0.25430 0.15231 -0.67987 -1.20448 2.98898 Q( 26) 0.20024 0.23505 0.17130 -0.08316 -0.16191 0.23211 Q( 27) 0.14981 0.29248 0.32285 0.82850 2.72636 -0.55553 Q( 28) -1.73379 1.36158 0.73542 0.07858 0.04417 -1.80954 Q( 29) -1.53672 -1.24989 1.60020 -0.95279 0.33312 0.12213 Q( 30) 2.13412 -0.67415 1.16973 0.39877 0.41437 -1.16845 Q( 31) -0.08304 0.16639 -1.32249 0.09523 -0.15493 -1.43380 Q( 32) -1.29262 2.68573 2.28375 1.33389 3.02484 4.72091 Q( 33) 5.35068 1.34486 -0.85685 -0.16505 0.09606 4.08649 Q( 34) 2.46051 -0.41481 -0.63134 1.51445 -0.02538 1.07554 Q( 35) -6.27888 1.33734 0.87257 0.34879 -0.57214 -4.90891 Q( 36) 1.30608 0.57759 -1.00928 -3.70085 1.81291 -0.30221 Q( 37) 0.61504 -0.99112 -0.44965 0.45093 0.59109 -0.97246 Q( 38) 0.42219 -0.41685 -2.31493 -3.82383 2.55744 -0.16301 Q( 39) -8.45185 -2.37988 -13.36035 1.83034 1.56233 -7.00934 Q( 40) 6.98141 0.49611 1.35919 1.26959 -0.52257 6.15015 Q( 41) -5.07296 0.99374 2.71905 -0.61031 -0.67184 -7.32281 Q( 42) 7.75125 2.26759 3.58912 0.38590 -2.81487 -0.80079 Q( 43) 5.97682 2.47379 -0.83476 -1.26536 2.25231 0.41905 Q( 44) -8.52290 1.64802 -7.20192 3.81353 1.45063 -3.96311 Q( 45) -2.65397 0.31397 -5.16640 -6.12239 3.59152 -2.01199 Q( 46) 13.55762 0.65138 18.28561 -0.19878 1.72325 12.81963 Q( 47) -4.94745 -2.16296 4.23961 -7.61503 3.47581 -1.60158 Q( 48) -4.46197 -3.17385 -14.63604 -0.30380 -0.58724 -30.41536 Q( 49) -12.50881 9.86074 -0.69944 -0.02628 -1.97192 -12.32220 Q( 50) 2.80048 0.34752 1.81523 3.19941 -5.75247 2.71879 Q( 51) 1.35964 -5.51045 6.25431 -3.32386 -0.22424 2.15326 Q( 52) -1.79945 -13.29898 0.21171 3.76119 1.39174 -2.30816 Q( 53) -0.84517 -2.82849 -3.08254 -0.75610 -4.86849 0.36927 Q( 54) 2.25841 -0.44732 -10.35001 4.05803 4.27722 -11.92129 Q( 55) 0.75688 -3.08388 -13.69482 -3.91780 -4.84715 -9.21775 Q( 56) 4.09560 2.59460 -4.40592 4.25441 5.13192 -3.80802 Q( 57) -9.30827 -4.14724 15.05183 3.24612 0.32818 4.85974 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00001 -0.00000 -0.00000 Q( 2) -0.00001 -0.00000 -0.00000 Q( 3) -0.00001 -0.00000 -0.00000 Q( 4) -0.00000 -0.00000 -0.00000 Q( 5) -0.00001 -0.00000 -0.00000 Q( 6) -0.00001 -0.00000 -0.00000 Q( 7) -0.00001 -0.00000 -0.00000 Q( 8) -0.00001 -0.00000 -0.00000 Q( 9) -0.00001 -0.00000 -0.00000 Q( 10) -0.00001 -0.00000 -0.00000 Q( 11) -0.00001 -0.00000 -0.00000 Q( 12) -0.00001 -0.00000 -0.00000 Q( 13) -0.00001 -0.00000 -0.00000 Q( 14) -0.00007 0.00000 -0.00000 Q( 15) -0.00002 -0.00001 -0.00001 Q( 16) -0.00001 -0.00000 -0.00002 Q( 17) -0.00003 -0.00002 -0.00000 Q( 18) -0.00001 -0.00000 -0.00002 Q( 19) -0.00001 -0.00001 -0.00001 Q( 20) 0.00000 -0.00002 -0.00001 Q( 21) 0.00006 -0.00000 0.00002 Q( 22) 0.00001 0.00001 0.00000 Q( 23) 0.00001 0.00001 0.00000 Q( 24) 0.00001 0.00000 0.00000 Q( 25) -0.00002 0.00001 0.00000 Q( 26) 0.00000 -0.00000 0.00001 Q( 27) 0.00002 0.00000 -0.00000 Q( 28) 0.00002 0.00000 -0.00002 Q( 29) 0.00000 0.00000 0.00002 Q( 30) 0.00001 0.00001 -0.00000 Q( 31) -0.00001 -0.00000 0.00000 Q( 32) -0.00002 -0.00002 -0.00000 Q( 33) -0.00003 -0.00000 -0.00001 Q( 34) 0.00004 0.00001 -0.00000 Q( 35) -0.00001 -0.00000 0.00001 Q( 36) 0.00001 0.00001 -0.00001 Q( 37) -0.00000 -0.00001 0.00001 Q( 38) -0.00007 0.00000 -0.00000 Q( 39) -0.00001 -0.00000 -0.00000 Q( 40) 0.00005 0.00000 -0.00001 Q( 41) -0.00001 -0.00000 0.00000 Q( 42) 0.00000 -0.00001 0.00001 Q( 43) 0.00001 0.00002 0.00000 Q( 44) 0.00002 0.00000 0.00000 Q( 45) 0.00000 0.00001 0.00000 Q( 46) -0.00000 -0.00000 0.00000 Q( 47) 0.00000 0.00000 -0.00000 Q( 48) -0.00000 0.00001 -0.00001 Q( 49) -0.00004 -0.00001 -0.00001 Q( 50) 0.00002 -0.00001 0.00000 Q( 51) 0.00004 0.00000 0.00001 Q( 52) 0.00002 -0.00000 0.00000 Q( 53) 0.00005 0.00000 0.00000 Q( 54) 0.00001 0.00001 0.00001 Q( 55) 0.00001 -0.00000 0.00001 Q( 56) 0.00011 0.00005 0.00001 Q( 57) 0.00004 -0.00001 0.00004 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -0.35962 -0.06971 -0.05898 Q( 2) -0.30493 -0.10176 -0.05566 Q( 3) -0.32385 -0.11913 -0.04119 Q( 4) -0.10383 -0.14604 -0.08817 Q( 5) -0.23523 -0.09405 -0.08814 Q( 6) -0.20054 -0.11882 -0.07738 Q( 7) -0.33668 -0.13474 -0.03520 Q( 8) -0.24354 -0.07467 -0.06932 Q( 9) -0.19188 -0.09847 -0.05449 Q( 10) -0.26651 -0.06345 -0.06948 Q( 11) -0.24203 -0.06295 -0.08217 Q( 12) -0.26180 -0.10622 -0.03953 Q( 13) -0.29456 -0.04219 -0.09281 Q( 14) -2.23547 0.08401 -0.09001 Q( 15) -0.57438 -0.33048 -0.23810 Q( 16) -0.33032 -0.14456 -0.51109 Q( 17) -1.01007 -0.60656 -0.08420 Q( 18) -0.16669 -0.06948 -0.46498 Q( 19) -0.19662 -0.31444 -0.16952 Q( 20) 0.13196 -0.47093 -0.18754 Q( 21) 1.93583 -0.00323 0.64874 Q( 22) 0.36141 0.24988 0.06429 Q( 23) 0.33520 0.39020 0.12028 Q( 24) 0.44194 0.07014 0.01373 Q( 25) -0.62972 0.17848 0.00918 Q( 26) 0.02254 -0.00316 0.40942 Q( 27) 0.57878 0.11946 -0.07306 Q( 28) 0.59456 0.07810 -0.53260 Q( 29) 0.13348 0.13874 0.64240 Q( 30) 0.21230 0.19942 -0.03518 Q( 31) -0.17191 -0.10807 0.05165 Q( 32) -0.71180 -0.64041 -0.12644 Q( 33) -0.86536 -0.07395 -0.26867 Q( 34) 1.06246 0.19846 -0.04434 Q( 35) -0.18033 -0.01567 0.24700 Q( 36) 0.20896 0.28535 -0.34863 Q( 37) -0.03339 -0.32533 0.42525 Q( 38) -2.16312 0.14976 -0.08471 Q( 39) -0.35351 -0.10026 -0.01837 Q( 40) 1.56974 0.04716 -0.29853 Q( 41) -0.18721 -0.07484 0.04080 Q( 42) 0.11475 -0.25592 0.18686 Q( 43) 0.15331 0.56885 0.14467 Q( 44) 0.48957 0.10229 0.05844 Q( 45) 0.11085 0.28629 0.07260 Q( 46) -0.04759 -0.14346 0.02560 Q( 47) 0.01108 0.06761 -0.04937 Q( 48) -0.11737 0.26264 -0.25675 Q( 49) -1.34417 -0.17981 -0.21124 Q( 50) 0.64746 -0.26248 0.01293 Q( 51) 1.05120 0.08089 0.19709 Q( 52) 0.65003 -0.07636 0.13563 Q( 53) 1.46183 0.05631 0.09815 Q( 54) 0.43072 0.34129 0.24048 Q( 55) 0.44569 -0.14301 0.39061 Q( 56) 3.24264 1.45666 0.34220 Q( 57) 1.11672 -0.30727 1.19859 ================================================== 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 -0.1745976441D-06 -0.5234305688D-02 TauP bbaa 0.4699357130D-07 0.1408831825D-02 TauP bbbb -0.8066126171D-07 -0.2418163791D-02 TauP ccaa -0.6843738931D-08 -0.2051701316D-03 TauP ccbb -0.3755995617D-07 -0.1126019158D-02 TauP cccc -0.1301842128D-07 -0.3902824514D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.5385920963 | [2B-A-C]/[A-C] Delta : 0.2307039519 | [B-C]/[A-C] Sigma : 7.6691095740 | [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 : 0.1170996037D-07 0.3510557804D-03 DELTA K : 0.6771680082D-07 0.2030098617D-02 DELTA JK : -0.3577735017D-07 -0.1072577975D-02 delta J : 0.4227677527D-08 0.1267425838D-03 delta K : -0.2061284127D-08 -0.6179574350D-04 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 0.070017277 0.070017272 2099.06501 b 0.044847044 0.044847064 1344.48117 c 0.037298751 0.037298736 1118.18797 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1112996754D-07 0.3336680326D-03 DJK -0.3229739317D-07 -0.9682514886D-03 DK 0.6481683665D-07 0.1943159878D-02 dJ 0.4227677527D-08 0.1267425838D-03 R5 0.5478670653D-08 0.1642464142D-03 R6 -0.2899964166D-09 -0.8693873854D-05 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.1184434913D-07 0.3550846538D-03 D JK : -0.3658368268D-07 -0.1096751215D-02 D K : 0.6838874458D-07 0.2050242984D-02 d 1 : -0.4227677527D-08 -0.1267425838D-03 d 2 : 0.6719437592D-10 0.2014436712D-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 0.070017277 0.070017271 2099.06499 b 0.044847044 0.044847069 1344.48130 c 0.037298751 0.037298732 1118.18785 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.2016531543D-07 0.6045409479D-03 DJK -0.6382741651D-07 -0.1913497808D-02 DK 0.8731151210D-07 0.2617533282D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1112996754D-07 0.3336680326D-03 DJK -0.3229739317D-07 -0.9682514886D-03 DK 0.6481683665D-07 0.1943159878D-02 dJ 0.4227677527D-08 0.1267425838D-03 R5 0.5478670653D-08 0.1642464142D-03 R6 -0.2899964166D-09 -0.8693873854D-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 0.019524 0.019524 0.103600 2 0.019530 0.019530 0.103669 3 0.019542 0.019542 0.103798 4 0.019568 0.019568 0.104069 5 0.019684 0.019684 0.105305 6 0.019717 0.019717 0.105663 7 0.019782 0.019783 0.106365 8 0.019884 0.019884 0.107454 9 0.019919 0.019919 0.107836 10 0.019938 0.019938 0.108039 11 0.019972 0.019972 0.108411 12 0.019985 0.019985 0.108552 13 0.020015 0.020015 0.108885 14 0.039855 0.039909 0.431716 15 0.039958 0.040014 0.433964 16 0.040051 0.040108 0.435987 17 0.040216 0.040274 0.439570 18 0.041319 0.041392 0.464026 19 0.041407 0.041482 0.466009 20 0.041509 0.041585 0.468295 21 0.042457 0.042548 0.489939 22 0.044558 0.044690 0.539628 23 0.044747 0.044883 0.544202 24 0.046737 0.046924 0.593694 25 0.046900 0.047092 0.597828 26 0.047191 0.047392 0.605278 27 0.047661 0.047876 0.617384 28 0.049118 0.049384 0.655722 29 0.050922 0.051263 0.704782 30 0.054479 0.055008 0.806657 31 0.057204 0.057921 0.889384 32 0.058789 0.059635 0.939351 33 0.058953 0.059813 0.944591 34 0.061363 0.062451 1.023412 35 0.061472 0.062571 1.027038 36 0.063153 0.064436 1.083991 37 0.064692 0.066159 1.137463 38 0.069668 0.071855 1.319167 39 0.070770 0.073144 1.361259 40 0.071378 0.073859 1.384741 41 0.076668 0.080216 1.597603 42 0.081513 0.086266 1.805880 43 0.085004 0.090768 1.963868 44 0.085253 0.091094 1.975392 45 0.093142 0.101757 2.357891 46 0.101338 0.113563 2.791155 47 0.120869 0.144896 3.970724 48 0.150394 0.201370 6.147516 49 0.182943 0.276910 9.096337 50 0.212843 0.358865 12.312811 51 0.228152 0.405524 14.147741 52 0.239334 0.441623 15.568491 53 0.289407 0.624250 22.764299 54 0.406568 1.186016 44.926667 55 0.419403 1.259021 47.807826 56 0.867138 5.225031 204.368071 57 0.998661 6.914499 271.064745 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.052042 0.084922 Y(1) (Angs) 0.060930 0.118297 Z(1) (Angs) 0.042746 0.048339 X(2) (Angs) 0.029381 0.036260 Y(2) (Angs) 0.036870 0.071841 Z(2) (Angs) 0.034595 0.052291 X(3) (Angs) 0.053915 0.085702 Y(3) (Angs) 0.057549 0.105352 Z(3) (Angs) 0.044086 0.055915 X(4) (Angs) 0.065128 0.141536 Y(4) (Angs) 0.056384 0.116134 Z(4) (Angs) 0.039092 0.056598 X(5) (Angs) 0.047981 0.072752 Y(5) (Angs) 0.066770 0.147941 Z(5) (Angs) 0.039922 0.053159 X(6) (Angs) 0.131772 0.195690 Y(6) (Angs) 0.154627 0.272861 Z(6) (Angs) 0.109101 0.117619 X(7) (Angs) 0.131800 0.173110 Y(7) (Angs) 0.130966 0.249005 Z(7) (Angs) 0.139427 0.180942 X(8) (Angs) 0.168741 0.321077 Y(8) (Angs) 0.094592 0.104519 Z(8) (Angs) 0.136679 0.180365 X(9) (Angs) 0.115895 0.188960 Y(9) (Angs) 0.170523 0.304180 Z(9) (Angs) 0.110832 0.119434 X(10) (Angs) 0.143306 0.216653 Y(10) (Angs) 0.126832 0.175777 Z(10) (Angs) 0.142096 0.183677 X(11) (Angs) 0.135524 0.172458 Y(11) (Angs) 0.147392 0.243556 Z(11) (Angs) 0.132852 0.181137 X(12) (Angs) 0.058084 0.103734 Y(12) (Angs) 0.042740 0.073898 Z(12) (Angs) 0.046925 0.076208 X(13) (Angs) 0.047620 0.065405 Y(13) (Angs) 0.042727 0.061057 Z(13) (Angs) 0.066443 0.132361 X(14) (Angs) 0.081355 0.177860 Y(14) (Angs) 0.045725 0.077779 Z(14) (Angs) 0.076230 0.182340 X(15) (Angs) 0.200436 0.351348 Y(15) (Angs) 0.152354 0.265863 Z(15) (Angs) 0.170281 0.361158 X(16) (Angs) 0.116617 0.212872 Y(16) (Angs) 0.139188 0.203906 Z(16) (Angs) 0.200272 0.302114 X(17) (Angs) 0.203124 0.351713 Y(17) (Angs) 0.135512 0.209444 Z(17) (Angs) 0.179754 0.386192 X(18) (Angs) 0.142495 0.186616 Y(18) (Angs) 0.136133 0.219922 Z(18) (Angs) 0.161662 0.311100 X(19) (Angs) 0.137749 0.173085 Y(19) (Angs) 0.148305 0.247053 Z(19) (Angs) 0.153385 0.289113 X(20) (Angs) 0.143106 0.204257 Y(20) (Angs) 0.143306 0.228690 Z(20) (Angs) 0.126896 0.159644 X(21) (Angs) 0.132717 0.173754 Y(21) (Angs) 0.137697 0.239735 Z(21) (Angs) 0.147313 0.199307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000326 0.000001065 -0.000000776 2 14 -0.000000591 0.000000065 -0.000000565 3 6 -0.000000767 -0.000001208 0.000000247 4 6 0.000000057 -0.000000671 0.000000662 5 6 0.000000423 0.000000606 -0.000000126 6 1 0.000001000 0.000001042 0.000000079 7 1 -0.000000306 0.000000450 -0.000000823 8 1 0.000000864 -0.000000358 0.000001355 9 1 0.000000019 -0.000001010 0.000000988 10 1 -0.000001456 -0.000001490 -0.000000111 11 1 -0.000000685 -0.000001731 0.000000886 12 9 -0.000001643 -0.000000021 -0.000001893 13 6 -0.000000377 -0.000000052 -0.000000452 14 6 0.000000562 0.000000016 0.000000769 15 1 0.000001267 0.000000676 0.000000705 16 1 0.000000710 -0.000000050 0.000000838 17 1 0.000000591 -0.000000751 0.000001349 18 1 -0.000000294 0.000000744 -0.000001026 19 1 -0.000000988 -0.000000692 -0.000000406 20 1 0.000000181 0.000001807 -0.000001468 21 1 0.000001110 0.000001563 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000882 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 486.5860605990 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000029 -0.000061 0.000008 Rot= 1.000000 -0.000005 -0.000001 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) = -626.034463351 A.U. after 6 cycles NFock= 6 Conv=0.75D-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 0.62946468D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64783 -10.17174 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15278 -10.15255 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16477 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62393 -0.57004 -0.51307 Alpha occ. eigenvalues -- -0.47216 -0.46861 -0.45085 -0.43869 -0.43131 Alpha occ. eigenvalues -- -0.42217 -0.41155 -0.37843 -0.37625 -0.36813 Alpha occ. eigenvalues -- -0.35921 -0.35472 -0.34038 -0.33045 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02558 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04939 0.05361 0.05669 Alpha virt. eigenvalues -- 0.06877 0.07179 0.07510 0.08869 0.09006 Alpha virt. eigenvalues -- 0.09891 0.10221 0.10446 0.10898 0.12181 Alpha virt. eigenvalues -- 0.12250 0.12925 0.13107 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14939 0.15255 0.16145 0.17424 Alpha virt. eigenvalues -- 0.17597 0.18215 0.19566 0.20334 0.20778 Alpha virt. eigenvalues -- 0.21181 0.21916 0.22979 0.23766 0.24743 Alpha virt. eigenvalues -- 0.25463 0.26354 0.27778 0.28766 0.29165 Alpha virt. eigenvalues -- 0.29821 0.30376 0.31742 0.33206 0.34116 Alpha virt. eigenvalues -- 0.34238 0.34821 0.35664 0.36657 0.38195 Alpha virt. eigenvalues -- 0.38775 0.39369 0.41725 0.42023 0.43337 Alpha virt. eigenvalues -- 0.44568 0.46492 0.46946 0.47243 0.48662 Alpha virt. eigenvalues -- 0.52116 0.53041 0.53800 0.54475 0.55801 Alpha virt. eigenvalues -- 0.56759 0.57614 0.59134 0.60158 0.61163 Alpha virt. eigenvalues -- 0.62016 0.62502 0.63760 0.64071 0.65547 Alpha virt. eigenvalues -- 0.66370 0.67397 0.67784 0.70188 0.71174 Alpha virt. eigenvalues -- 0.71527 0.72965 0.73695 0.74219 0.74970 Alpha virt. eigenvalues -- 0.75101 0.75310 0.77341 0.78791 0.81017 Alpha virt. eigenvalues -- 0.82267 0.84563 0.87345 0.89125 0.90701 Alpha virt. eigenvalues -- 0.91400 0.93596 0.95339 0.96957 1.01134 Alpha virt. eigenvalues -- 1.02379 1.04569 1.05723 1.07082 1.09986 Alpha virt. eigenvalues -- 1.12118 1.14535 1.17283 1.18959 1.20857 Alpha virt. eigenvalues -- 1.23266 1.23722 1.25507 1.27670 1.29231 Alpha virt. eigenvalues -- 1.30116 1.31258 1.31620 1.34054 1.38577 Alpha virt. eigenvalues -- 1.38838 1.39738 1.39986 1.41727 1.45641 Alpha virt. eigenvalues -- 1.47304 1.48592 1.49187 1.50195 1.52308 Alpha virt. eigenvalues -- 1.58023 1.66667 1.67313 1.69520 1.70861 Alpha virt. eigenvalues -- 1.72898 1.76212 1.79938 1.81836 1.83333 Alpha virt. eigenvalues -- 1.84409 1.85636 1.86240 1.88307 1.89852 Alpha virt. eigenvalues -- 1.92618 1.94757 1.96208 1.99011 2.01767 Alpha virt. eigenvalues -- 2.04219 2.07633 2.09458 2.13572 2.14759 Alpha virt. eigenvalues -- 2.16227 2.17678 2.21124 2.22209 2.23669 Alpha virt. eigenvalues -- 2.25210 2.26044 2.26548 2.28129 2.30202 Alpha virt. eigenvalues -- 2.32140 2.33036 2.35847 2.36211 2.37936 Alpha virt. eigenvalues -- 2.40356 2.41729 2.44516 2.44937 2.46965 Alpha virt. eigenvalues -- 2.52254 2.55819 2.56847 2.61363 2.64124 Alpha virt. eigenvalues -- 2.72552 2.74230 2.74766 2.77027 2.78312 Alpha virt. eigenvalues -- 2.80600 2.81582 2.82772 2.83669 2.85142 Alpha virt. eigenvalues -- 2.86574 2.89643 2.91911 2.99953 3.02746 Alpha virt. eigenvalues -- 3.11916 3.19996 3.21993 3.23079 3.25839 Alpha virt. eigenvalues -- 3.27570 3.28634 3.32028 3.34371 3.38610 Alpha virt. eigenvalues -- 3.38827 3.41050 3.44257 3.45033 3.45816 Alpha virt. eigenvalues -- 3.49126 3.51544 3.53055 3.55037 3.55879 Alpha virt. eigenvalues -- 3.56962 3.59744 3.61076 3.62674 3.63837 Alpha virt. eigenvalues -- 3.64865 3.66603 3.68747 3.74357 3.75852 Alpha virt. eigenvalues -- 3.79433 3.81477 3.86303 3.89822 3.92635 Alpha virt. eigenvalues -- 4.18868 4.19497 4.21265 4.22517 4.23415 Alpha virt. eigenvalues -- 4.27889 4.31306 4.39660 4.41816 4.42435 Alpha virt. eigenvalues -- 4.46294 5.98017 6.39845 6.43011 6.48866 Alpha virt. eigenvalues -- 9.10147 9.10411 9.22900 9.28028 9.46735 Alpha virt. eigenvalues -- 11.54147 11.68296 11.73878 23.84949 23.89963 Alpha virt. eigenvalues -- 23.96674 23.99104 24.01635 24.05158 66.89882 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565518 0.298100 0.092955 -0.119529 0.139276 -0.027239 2 Si 0.298100 11.496129 0.258730 -0.066920 -0.130784 -0.003153 3 C 0.092955 0.258730 5.710151 0.046402 -0.023330 0.011730 4 C -0.119529 -0.066920 0.046402 5.392250 0.110182 -0.037399 5 C 0.139276 -0.130784 -0.023330 0.110182 5.464786 0.412169 6 H -0.027239 -0.003153 0.011730 -0.037399 0.412169 0.606351 7 H -0.058366 0.025309 -0.015545 -0.032939 0.417608 -0.039856 8 H -0.000757 0.023648 -0.075835 0.468424 -0.076167 -0.008176 9 H 0.013338 0.002175 -0.018001 0.386620 -0.027410 -0.000992 10 H -0.010135 -0.016163 0.392664 -0.040106 0.015337 -0.000183 11 H -0.005420 -0.024306 0.394889 -0.029342 0.016695 -0.000180 12 F 0.034378 0.308779 0.027384 -0.020911 -0.021119 -0.000085 13 C -0.042806 0.287424 -0.027605 0.030075 -0.034119 -0.001342 14 C -0.019985 -0.043384 -0.017520 0.021342 0.033832 0.000584 15 H -0.002726 0.006734 -0.002715 -0.001657 -0.000452 0.000027 16 H 0.001405 -0.002532 0.000435 0.001058 -0.000642 -0.000002 17 H -0.002140 0.006423 0.000562 -0.004279 0.000593 0.000003 18 H -0.008912 -0.022853 -0.000551 -0.000521 0.000979 -0.000000 19 H 0.001381 -0.008257 -0.013280 -0.000725 -0.000785 0.000011 20 H 0.390944 -0.046053 -0.003166 0.014610 0.005636 -0.001838 21 H 0.397647 0.019563 -0.016271 0.021378 -0.085922 -0.011242 7 8 9 10 11 12 1 C -0.058366 -0.000757 0.013338 -0.010135 -0.005420 0.034378 2 Si 0.025309 0.023648 0.002175 -0.016163 -0.024306 0.308779 3 C -0.015545 -0.075835 -0.018001 0.392664 0.394889 0.027384 4 C -0.032939 0.468424 0.386620 -0.040106 -0.029342 -0.020911 5 C 0.417608 -0.076167 -0.027410 0.015337 0.016695 -0.021119 6 H -0.039856 -0.008176 -0.000992 -0.000183 -0.000180 -0.000085 7 H 0.592669 0.007949 -0.008213 0.000924 -0.000211 -0.000986 8 H 0.007949 0.600007 -0.039811 0.007413 -0.010776 -0.000140 9 H -0.008213 -0.039811 0.604881 -0.011744 -0.000580 -0.000025 10 H 0.000924 0.007413 -0.011744 0.561403 -0.030144 -0.002425 11 H -0.000211 -0.010776 -0.000580 -0.030144 0.572435 0.000761 12 F -0.000986 -0.000140 -0.000025 -0.002425 0.000761 9.230673 13 C -0.000001 -0.001006 -0.000659 -0.003029 0.007355 -0.063505 14 C -0.000450 -0.000201 -0.000056 0.003395 -0.006289 0.014823 15 H 0.000005 -0.000042 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000144 0.000031 0.000000 0.000876 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000393 19 H 0.000005 0.000038 -0.000004 0.000087 0.000713 0.000992 20 H -0.009030 -0.000134 -0.000195 -0.000028 0.000028 -0.001216 21 H 0.007830 0.000592 -0.000095 -0.000172 -0.000106 0.000803 13 14 15 16 17 18 1 C -0.042806 -0.019985 -0.002726 0.001405 -0.002140 -0.008912 2 Si 0.287424 -0.043384 0.006734 -0.002532 0.006423 -0.022853 3 C -0.027605 -0.017520 -0.002715 0.000435 0.000562 -0.000551 4 C 0.030075 0.021342 -0.001657 0.001058 -0.004279 -0.000521 5 C -0.034119 0.033832 -0.000452 -0.000642 0.000593 0.000979 6 H -0.001342 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000001 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.001006 -0.000201 -0.000042 -0.000009 0.000144 0.000008 9 H -0.000659 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003029 0.003395 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007355 -0.006289 0.000118 -0.000101 0.000876 -0.000055 12 F -0.063505 0.014823 -0.000052 -0.000153 -0.000047 -0.000393 13 C 5.910819 -0.213151 -0.056926 -0.007532 -0.063334 0.408067 14 C -0.213151 5.461632 0.426707 0.384147 0.430548 -0.037651 15 H -0.056926 0.426707 0.575528 -0.031029 -0.034850 -0.005477 16 H -0.007532 0.384147 -0.031029 0.579867 -0.031270 -0.007514 17 H -0.063334 0.430548 -0.034850 -0.031270 0.573385 0.007671 18 H 0.408067 -0.037651 -0.005477 -0.007514 0.007671 0.572358 19 H 0.393559 -0.035564 0.007519 -0.008098 -0.004788 -0.031817 20 H -0.000892 0.004171 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006368 -0.009354 0.002336 -0.000077 0.000161 0.000774 19 20 21 1 C 0.001381 0.390944 0.397647 2 Si -0.008257 -0.046053 0.019563 3 C -0.013280 -0.003166 -0.016271 4 C -0.000725 0.014610 0.021378 5 C -0.000785 0.005636 -0.085922 6 H 0.000011 -0.001838 -0.011242 7 H 0.000005 -0.009030 0.007830 8 H 0.000038 -0.000134 0.000592 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000713 0.000028 -0.000106 12 F 0.000992 -0.001216 0.000803 13 C 0.393559 -0.000892 0.006368 14 C -0.035564 0.004171 -0.009354 15 H 0.007519 -0.000063 0.002336 16 H -0.008098 -0.000002 -0.000077 17 H -0.004788 -0.000017 0.000161 18 H -0.031817 0.000079 0.000774 19 H 0.571029 -0.000090 -0.000058 20 H -0.000090 0.559585 -0.031302 21 H -0.000058 -0.031302 0.580926 Mulliken charges: 1 1 C -0.636927 2 Si 1.631393 3 C -0.722085 4 C -0.138013 5 C -0.216363 6 H 0.100812 7 H 0.113282 8 H 0.104833 9 H 0.100736 10 H 0.132986 11 H 0.113640 12 F -0.507536 13 C -0.527761 14 C -0.397575 15 H 0.117047 16 H 0.122047 17 H 0.120320 18 H 0.125839 19 H 0.128130 20 H 0.118973 21 H 0.116221 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401733 2 Si 1.631393 3 C -0.475459 4 C 0.067557 5 C -0.002269 12 F -0.507536 13 C -0.273792 14 C -0.038161 APT charges: 1 1 C -0.291429 2 Si 1.590084 3 C -0.290722 4 C 0.115976 5 C 0.116894 6 H -0.057637 7 H -0.039668 8 H -0.043248 9 H -0.053955 10 H -0.016325 11 H -0.003311 12 F -0.713669 13 C -0.273359 14 C 0.085173 15 H -0.014427 16 H -0.033132 17 H -0.014713 18 H -0.021417 19 H -0.022420 20 H -0.010549 21 H -0.008146 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310124 2 Si 1.590084 3 C -0.310358 4 C 0.018773 5 C 0.019589 12 F -0.713669 13 C -0.317196 14 C 0.022902 Electronic spatial extent (au): = 1261.0510 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1608 Y= -1.8898 Z= 0.2199 Tot= 1.9093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2428 YY= -63.3090 ZZ= -57.1684 XY= 0.9055 XZ= -0.1735 YZ= 0.5839 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6639 YY= -4.4022 ZZ= 1.7383 XY= 0.9055 XZ= -0.1735 YZ= 0.5839 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6152 YYY= 2.5969 ZZZ= -1.9564 XYY= 1.7602 XXY= 7.1094 XXZ= -1.6407 XZZ= -2.3488 YZZ= 6.5671 YYZ= 1.9312 XYZ= -1.0143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.8145 YYYY= -477.2946 ZZZZ= -333.1524 XXXY= -3.1207 XXXZ= -3.1416 YYYX= -1.3372 YYYZ= 0.2267 ZZZX= 0.9484 ZZZY= -3.3586 XXYY= -232.4221 XXZZ= -210.9996 YYZZ= -123.8569 XXYZ= -2.4121 YYXZ= 1.2494 ZZXY= -1.2906 N-N= 4.865860605990D+02 E-N=-2.449475120992D+03 KE= 6.240374733374D+02 Exact polarizability: 102.738 -1.182 85.447 0.213 0.957 86.918 Approx polarizability: 131.156 -1.743 123.910 0.044 -0.091 124.103 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 -0.000000336 -0.000003393 0.000000668 2 14 -0.000000604 -0.000003338 0.000000669 3 6 0.000000195 0.000000554 -0.000000178 4 6 0.000002802 0.000002906 -0.000001362 5 6 0.000000609 0.000001989 -0.000000174 6 1 0.000000148 -0.000000864 -0.000000688 7 1 -0.000000324 -0.000000411 0.000000971 8 1 0.000000583 0.000000687 -0.000001788 9 1 -0.000000077 0.000001640 -0.000000805 10 1 -0.000000420 0.000001622 0.000000834 11 1 0.000000084 0.000001866 -0.000000216 12 9 0.000002467 -0.000001787 0.000003389 13 6 -0.000000962 0.000001023 -0.000000315 14 6 -0.000003391 0.000001458 0.000000569 15 1 -0.000000471 -0.000000623 -0.000001209 16 1 -0.000000185 0.000000216 -0.000001096 17 1 -0.000000411 0.000000766 -0.000001036 18 1 0.000000091 -0.000000631 0.000000651 19 1 0.000000067 0.000000832 0.000000804 20 1 -0.000000188 -0.000002590 0.000001081 21 1 0.000000323 -0.000001921 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003393 RMS 0.000001381 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 486.5721577957 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000029 0.000061 -0.000008 Rot= 1.000000 0.000005 0.000001 -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) = -626.034463342 A.U. after 6 cycles NFock= 6 Conv=0.75D-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 0.63004629D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64781 -10.17173 -10.17085 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15278 -10.15255 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80769 -0.76292 Alpha occ. eigenvalues -- -0.71198 -0.65125 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47215 -0.46859 -0.45085 -0.43870 -0.43133 Alpha occ. eigenvalues -- -0.42215 -0.41151 -0.37844 -0.37625 -0.36811 Alpha occ. eigenvalues -- -0.35921 -0.35471 -0.34038 -0.33044 -0.28896 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01415 0.01736 0.02560 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04939 0.05361 0.05667 Alpha virt. eigenvalues -- 0.06872 0.07182 0.07507 0.08868 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10224 0.10446 0.10898 0.12182 Alpha virt. eigenvalues -- 0.12248 0.12925 0.13104 0.13629 0.14209 Alpha virt. eigenvalues -- 0.14391 0.14942 0.15256 0.16146 0.17423 Alpha virt. eigenvalues -- 0.17596 0.18215 0.19564 0.20336 0.20778 Alpha virt. eigenvalues -- 0.21183 0.21915 0.22980 0.23766 0.24735 Alpha virt. eigenvalues -- 0.25463 0.26356 0.27778 0.28765 0.29155 Alpha virt. eigenvalues -- 0.29826 0.30379 0.31740 0.33205 0.34111 Alpha virt. eigenvalues -- 0.34239 0.34818 0.35666 0.36662 0.38199 Alpha virt. eigenvalues -- 0.38776 0.39362 0.41739 0.42022 0.43336 Alpha virt. eigenvalues -- 0.44565 0.46479 0.46956 0.47240 0.48660 Alpha virt. eigenvalues -- 0.52121 0.53038 0.53804 0.54472 0.55804 Alpha virt. eigenvalues -- 0.56760 0.57592 0.59138 0.60164 0.61171 Alpha virt. eigenvalues -- 0.62015 0.62487 0.63770 0.64070 0.65539 Alpha virt. eigenvalues -- 0.66372 0.67395 0.67771 0.70187 0.71182 Alpha virt. eigenvalues -- 0.71520 0.72964 0.73696 0.74210 0.74960 Alpha virt. eigenvalues -- 0.75102 0.75296 0.77362 0.78794 0.81023 Alpha virt. eigenvalues -- 0.82267 0.84554 0.87343 0.89124 0.90709 Alpha virt. eigenvalues -- 0.91387 0.93588 0.95353 0.96956 1.01121 Alpha virt. eigenvalues -- 1.02412 1.04581 1.05715 1.07072 1.09979 Alpha virt. eigenvalues -- 1.12121 1.14538 1.17284 1.18959 1.20856 Alpha virt. eigenvalues -- 1.23245 1.23720 1.25510 1.27679 1.29223 Alpha virt. eigenvalues -- 1.30095 1.31258 1.31617 1.34052 1.38592 Alpha virt. eigenvalues -- 1.38830 1.39743 1.39984 1.41714 1.45638 Alpha virt. eigenvalues -- 1.47306 1.48564 1.49192 1.50202 1.52297 Alpha virt. eigenvalues -- 1.58037 1.66656 1.67320 1.69513 1.70852 Alpha virt. eigenvalues -- 1.72898 1.76211 1.79938 1.81849 1.83332 Alpha virt. eigenvalues -- 1.84395 1.85639 1.86237 1.88304 1.89870 Alpha virt. eigenvalues -- 1.92632 1.94743 1.96205 1.99008 2.01781 Alpha virt. eigenvalues -- 2.04209 2.07644 2.09458 2.13571 2.14766 Alpha virt. eigenvalues -- 2.16220 2.17675 2.21146 2.22209 2.23656 Alpha virt. eigenvalues -- 2.25210 2.26052 2.26545 2.28130 2.30197 Alpha virt. eigenvalues -- 2.32144 2.33032 2.35844 2.36214 2.37930 Alpha virt. eigenvalues -- 2.40358 2.41728 2.44522 2.44937 2.46959 Alpha virt. eigenvalues -- 2.52247 2.55825 2.56859 2.61352 2.64121 Alpha virt. eigenvalues -- 2.72539 2.74239 2.74757 2.77025 2.78314 Alpha virt. eigenvalues -- 2.80606 2.81591 2.82767 2.83665 2.85114 Alpha virt. eigenvalues -- 2.86578 2.89632 2.91901 2.99946 3.02747 Alpha virt. eigenvalues -- 3.11919 3.20002 3.21978 3.23076 3.25844 Alpha virt. eigenvalues -- 3.27575 3.28627 3.32004 3.34382 3.38613 Alpha virt. eigenvalues -- 3.38832 3.41036 3.44266 3.45012 3.45801 Alpha virt. eigenvalues -- 3.49125 3.51553 3.53069 3.55022 3.55887 Alpha virt. eigenvalues -- 3.56939 3.59726 3.61072 3.62662 3.63850 Alpha virt. eigenvalues -- 3.64854 3.66600 3.68759 3.74360 3.75845 Alpha virt. eigenvalues -- 3.79423 3.81496 3.86299 3.89832 3.92625 Alpha virt. eigenvalues -- 4.18861 4.19505 4.21261 4.22516 4.23412 Alpha virt. eigenvalues -- 4.27886 4.31316 4.39657 4.41817 4.42441 Alpha virt. eigenvalues -- 4.46293 5.98009 6.39848 6.43021 6.48874 Alpha virt. eigenvalues -- 9.10150 9.10417 9.22903 9.28035 9.46733 Alpha virt. eigenvalues -- 11.54145 11.68312 11.73860 23.84949 23.89964 Alpha virt. eigenvalues -- 23.96669 23.99109 24.01637 24.05154 66.89882 Alpha virt. eigenvalues -- 141.47705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565989 0.297960 0.093203 -0.119731 0.139150 -0.027193 2 Si 0.297960 11.496516 0.258588 -0.067553 -0.129946 -0.003146 3 C 0.093203 0.258588 5.710232 0.046260 -0.023492 0.011738 4 C -0.119731 -0.067553 0.046260 5.393783 0.109862 -0.037377 5 C 0.139150 -0.129946 -0.023492 0.109862 5.464164 0.412110 6 H -0.027193 -0.003146 0.011738 -0.037377 0.412110 0.606364 7 H -0.058522 0.025312 -0.015560 -0.032926 0.417827 -0.039857 8 H -0.000798 0.023583 -0.075827 0.468400 -0.076127 -0.008192 9 H 0.013407 0.002222 -0.017997 0.386594 -0.027508 -0.000988 10 H -0.010116 -0.016225 0.392663 -0.039991 0.015308 -0.000183 11 H -0.005403 -0.024241 0.394861 -0.029392 0.016695 -0.000180 12 F 0.034519 0.308647 0.027557 -0.021086 -0.021065 -0.000085 13 C -0.042754 0.287378 -0.027793 0.029859 -0.034087 -0.001345 14 C -0.020106 -0.043482 -0.017489 0.021728 0.033595 0.000582 15 H -0.002739 0.006668 -0.002685 -0.001695 -0.000408 0.000026 16 H 0.001409 -0.002532 0.000430 0.001057 -0.000643 -0.000002 17 H -0.002165 0.006502 0.000530 -0.004285 0.000606 0.000003 18 H -0.008939 -0.022772 -0.000574 -0.000525 0.000961 -0.000000 19 H 0.001388 -0.008275 -0.013260 -0.000744 -0.000763 0.000010 20 H 0.390996 -0.046016 -0.003195 0.014690 0.005516 -0.001852 21 H 0.397529 0.019532 -0.016248 0.021295 -0.085724 -0.011232 7 8 9 10 11 12 1 C -0.058522 -0.000798 0.013407 -0.010116 -0.005403 0.034519 2 Si 0.025312 0.023583 0.002222 -0.016225 -0.024241 0.308647 3 C -0.015560 -0.075827 -0.017997 0.392663 0.394861 0.027557 4 C -0.032926 0.468400 0.386594 -0.039991 -0.029392 -0.021086 5 C 0.417827 -0.076127 -0.027508 0.015308 0.016695 -0.021065 6 H -0.039857 -0.008192 -0.000988 -0.000183 -0.000180 -0.000085 7 H 0.592557 0.007951 -0.008206 0.000921 -0.000212 -0.001002 8 H 0.007951 0.600123 -0.039824 0.007413 -0.010808 -0.000141 9 H -0.008206 -0.039824 0.604886 -0.011759 -0.000564 -0.000025 10 H 0.000921 0.007413 -0.011759 0.561399 -0.030162 -0.002445 11 H -0.000212 -0.010808 -0.000564 -0.030162 0.572529 0.000764 12 F -0.001002 -0.000141 -0.000025 -0.002445 0.000764 9.230787 13 C 0.000005 -0.000961 -0.000660 -0.003014 0.007317 -0.063619 14 C -0.000448 -0.000220 -0.000059 0.003396 -0.006300 0.014841 15 H 0.000005 -0.000038 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000000 0.000877 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000401 19 H 0.000005 0.000038 -0.000004 0.000088 0.000715 0.000982 20 H -0.009004 -0.000133 -0.000196 -0.000028 0.000028 -0.001226 21 H 0.007830 0.000602 -0.000095 -0.000172 -0.000106 0.000800 13 14 15 16 17 18 1 C -0.042754 -0.020106 -0.002739 0.001409 -0.002165 -0.008939 2 Si 0.287378 -0.043482 0.006668 -0.002532 0.006502 -0.022772 3 C -0.027793 -0.017489 -0.002685 0.000430 0.000530 -0.000574 4 C 0.029859 0.021728 -0.001695 0.001057 -0.004285 -0.000525 5 C -0.034087 0.033595 -0.000408 -0.000643 0.000606 0.000961 6 H -0.001345 0.000582 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000005 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.000961 -0.000220 -0.000038 -0.000009 0.000145 0.000008 9 H -0.000660 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003014 0.003396 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007317 -0.006300 0.000119 -0.000100 0.000877 -0.000055 12 F -0.063619 0.014841 -0.000052 -0.000153 -0.000047 -0.000401 13 C 5.910712 -0.212854 -0.056961 -0.007617 -0.063196 0.408305 14 C -0.212854 5.461618 0.426777 0.384228 0.430346 -0.037870 15 H -0.056961 0.426777 0.575500 -0.031026 -0.034847 -0.005478 16 H -0.007617 0.384228 -0.031026 0.579860 -0.031268 -0.007505 17 H -0.063196 0.430346 -0.034847 -0.031268 0.573447 0.007674 18 H 0.408305 -0.037870 -0.005478 -0.007505 0.007674 0.572314 19 H 0.393458 -0.035475 0.007520 -0.008100 -0.004791 -0.031822 20 H -0.000900 0.004179 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006341 -0.009326 0.002338 -0.000077 0.000162 0.000772 19 20 21 1 C 0.001388 0.390996 0.397529 2 Si -0.008275 -0.046016 0.019532 3 C -0.013260 -0.003195 -0.016248 4 C -0.000744 0.014690 0.021295 5 C -0.000763 0.005516 -0.085724 6 H 0.000010 -0.001852 -0.011232 7 H 0.000005 -0.009004 0.007830 8 H 0.000038 -0.000133 0.000602 9 H -0.000004 -0.000196 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000715 0.000028 -0.000106 12 F 0.000982 -0.001226 0.000800 13 C 0.393458 -0.000900 0.006341 14 C -0.035475 0.004179 -0.009326 15 H 0.007520 -0.000064 0.002338 16 H -0.008100 -0.000002 -0.000077 17 H -0.004791 -0.000017 0.000162 18 H -0.031822 0.000080 0.000772 19 H 0.571071 -0.000090 -0.000058 20 H -0.000090 0.559569 -0.031300 21 H -0.000058 -0.031300 0.580924 Mulliken charges: 1 1 C -0.637083 2 Si 1.631282 3 C -0.721944 4 C -0.138221 5 C -0.216031 6 H 0.100799 7 H 0.113307 8 H 0.104816 9 H 0.100739 10 H 0.132984 11 H 0.113619 12 F -0.507550 13 C -0.527612 14 C -0.397660 15 H 0.117074 16 H 0.122049 17 H 0.120289 18 H 0.125859 19 H 0.128107 20 H 0.118964 21 H 0.116213 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401905 2 Si 1.631282 3 C -0.475341 4 C 0.067334 5 C -0.001924 12 F -0.507550 13 C -0.273646 14 C -0.038249 APT charges: 1 1 C -0.291434 2 Si 1.590003 3 C -0.290694 4 C 0.116028 5 C 0.116799 6 H -0.057659 7 H -0.039628 8 H -0.043287 9 H -0.053964 10 H -0.016320 11 H -0.003320 12 F -0.713570 13 C -0.273357 14 C 0.085233 15 H -0.014424 16 H -0.033139 17 H -0.014727 18 H -0.021433 19 H -0.022436 20 H -0.010539 21 H -0.008133 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310107 2 Si 1.590003 3 C -0.310334 4 C 0.018777 5 C 0.019512 12 F -0.713570 13 C -0.317226 14 C 0.022943 Electronic spatial extent (au): = 1261.3153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1623 Y= -1.8899 Z= 0.2194 Tot= 1.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2416 YY= -63.3057 ZZ= -57.1681 XY= 0.9017 XZ= -0.1725 YZ= 0.5827 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6636 YY= -4.4006 ZZ= 1.7370 XY= 0.9017 XZ= -0.1725 YZ= 0.5827 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6078 YYY= 2.5838 ZZZ= -1.9499 XYY= 1.7557 XXY= 7.1076 XXZ= -1.6370 XZZ= -2.3432 YZZ= 6.5674 YYZ= 1.9253 XYZ= -1.0176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6758 YYYY= -476.7590 ZZZZ= -333.1784 XXXY= -3.2265 XXXZ= -3.0374 YYYX= -1.4545 YYYZ= 0.2494 ZZZX= 1.0421 ZZZY= -3.3363 XXYY= -232.5053 XXZZ= -211.1525 YYZZ= -123.7842 XXYZ= -2.4073 YYXZ= 1.2831 ZZXY= -1.3185 N-N= 4.865721577957D+02 E-N=-2.449447666343D+03 KE= 6.240374534599D+02 Exact polarizability: 102.762 -1.177 85.432 0.210 0.953 86.923 Approx polarizability: 131.169 -1.741 123.899 0.045 -0.092 124.104 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 0.000000873 0.000000563 0.000000880 2 14 0.000000481 0.000003246 0.000001026 3 6 0.000000060 0.000002205 0.000000173 4 6 -0.000003023 -0.000001731 -0.000000094 5 6 -0.000000671 -0.000003117 0.000000232 6 1 -0.000000302 -0.000001506 -0.000000620 7 1 0.000000057 -0.000001110 0.000000892 8 1 -0.000000409 0.000000651 -0.000001620 9 1 -0.000000652 0.000000714 -0.000000663 10 1 0.000000017 0.000001714 0.000001136 11 1 0.000000040 0.000002428 -0.000000345 12 9 -0.000002245 0.000002243 0.000001614 13 6 0.000000908 -0.000000797 0.000001653 14 6 0.000003335 -0.000001638 -0.000002531 15 1 0.000000400 -0.000001054 -0.000001723 16 1 0.000000397 -0.000000321 -0.000001169 17 1 0.000000063 0.000000925 -0.000001529 18 1 0.000000227 -0.000001129 0.000001099 19 1 -0.000000041 0.000000841 0.000001153 20 1 0.000000313 -0.000001973 0.000000831 21 1 0.000000171 -0.000001155 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001365 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 486.5767868551 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000011 0.000024 -0.000018 Rot= 1.000000 -0.000015 -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) = -626.034463351 A.U. after 6 cycles NFock= 6 Conv=0.64D-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 0.62973596D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17173 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15278 -10.15255 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47215 -0.46860 -0.45084 -0.43869 -0.43132 Alpha occ. eigenvalues -- -0.42216 -0.41152 -0.37843 -0.37625 -0.36811 Alpha occ. eigenvalues -- -0.35921 -0.35472 -0.34038 -0.33044 -0.28896 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01414 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04939 0.05361 0.05667 Alpha virt. eigenvalues -- 0.06875 0.07181 0.07509 0.08869 0.09005 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10447 0.10899 0.12181 Alpha virt. eigenvalues -- 0.12250 0.12926 0.13105 0.13629 0.14209 Alpha virt. eigenvalues -- 0.14392 0.14940 0.15256 0.16146 0.17425 Alpha virt. eigenvalues -- 0.17594 0.18216 0.19565 0.20331 0.20778 Alpha virt. eigenvalues -- 0.21184 0.21914 0.22978 0.23764 0.24739 Alpha virt. eigenvalues -- 0.25463 0.26355 0.27778 0.28766 0.29158 Alpha virt. eigenvalues -- 0.29821 0.30378 0.31745 0.33206 0.34115 Alpha virt. eigenvalues -- 0.34239 0.34821 0.35666 0.36655 0.38198 Alpha virt. eigenvalues -- 0.38779 0.39363 0.41729 0.42030 0.43337 Alpha virt. eigenvalues -- 0.44564 0.46484 0.46950 0.47240 0.48660 Alpha virt. eigenvalues -- 0.52117 0.53039 0.53801 0.54482 0.55802 Alpha virt. eigenvalues -- 0.56766 0.57604 0.59135 0.60161 0.61150 Alpha virt. eigenvalues -- 0.62022 0.62497 0.63765 0.64072 0.65548 Alpha virt. eigenvalues -- 0.66369 0.67394 0.67773 0.70187 0.71179 Alpha virt. eigenvalues -- 0.71523 0.72964 0.73696 0.74216 0.74956 Alpha virt. eigenvalues -- 0.75103 0.75303 0.77353 0.78792 0.81021 Alpha virt. eigenvalues -- 0.82268 0.84563 0.87343 0.89120 0.90694 Alpha virt. eigenvalues -- 0.91393 0.93594 0.95348 0.96957 1.01118 Alpha virt. eigenvalues -- 1.02411 1.04576 1.05721 1.07079 1.09977 Alpha virt. eigenvalues -- 1.12120 1.14542 1.17283 1.18956 1.20854 Alpha virt. eigenvalues -- 1.23260 1.23722 1.25507 1.27679 1.29221 Alpha virt. eigenvalues -- 1.30104 1.31263 1.31624 1.34053 1.38586 Alpha virt. eigenvalues -- 1.38832 1.39739 1.39983 1.41719 1.45630 Alpha virt. eigenvalues -- 1.47293 1.48584 1.49188 1.50198 1.52304 Alpha virt. eigenvalues -- 1.58032 1.66668 1.67314 1.69517 1.70861 Alpha virt. eigenvalues -- 1.72896 1.76211 1.79932 1.81845 1.83331 Alpha virt. eigenvalues -- 1.84404 1.85635 1.86235 1.88302 1.89864 Alpha virt. eigenvalues -- 1.92620 1.94761 1.96202 1.99014 2.01777 Alpha virt. eigenvalues -- 2.04210 2.07632 2.09459 2.13575 2.14752 Alpha virt. eigenvalues -- 2.16229 2.17675 2.21139 2.22210 2.23664 Alpha virt. eigenvalues -- 2.25217 2.26048 2.26544 2.28126 2.30200 Alpha virt. eigenvalues -- 2.32139 2.33036 2.35847 2.36210 2.37932 Alpha virt. eigenvalues -- 2.40355 2.41728 2.44515 2.44939 2.46971 Alpha virt. eigenvalues -- 2.52248 2.55818 2.56856 2.61345 2.64128 Alpha virt. eigenvalues -- 2.72544 2.74224 2.74766 2.77035 2.78319 Alpha virt. eigenvalues -- 2.80598 2.81589 2.82768 2.83668 2.85128 Alpha virt. eigenvalues -- 2.86576 2.89640 2.91898 2.99952 3.02746 Alpha virt. eigenvalues -- 3.11915 3.19998 3.21991 3.23078 3.25838 Alpha virt. eigenvalues -- 3.27582 3.28630 3.32010 3.34379 3.38603 Alpha virt. eigenvalues -- 3.38823 3.41048 3.44258 3.45036 3.45801 Alpha virt. eigenvalues -- 3.49124 3.51547 3.53065 3.55047 3.55885 Alpha virt. eigenvalues -- 3.56946 3.59730 3.61075 3.62665 3.63841 Alpha virt. eigenvalues -- 3.64858 3.66597 3.68752 3.74363 3.75850 Alpha virt. eigenvalues -- 3.79424 3.81488 3.86302 3.89828 3.92629 Alpha virt. eigenvalues -- 4.18867 4.19500 4.21261 4.22516 4.23412 Alpha virt. eigenvalues -- 4.27886 4.31311 4.39659 4.41817 4.42439 Alpha virt. eigenvalues -- 4.46292 5.98010 6.39847 6.43017 6.48872 Alpha virt. eigenvalues -- 9.10150 9.10415 9.22902 9.28033 9.46733 Alpha virt. eigenvalues -- 11.54147 11.68306 11.73865 23.84951 23.89963 Alpha virt. eigenvalues -- 23.96671 23.99109 24.01633 24.05157 66.89883 Alpha virt. eigenvalues -- 141.47705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565621 0.297771 0.093183 -0.119477 0.139257 -0.027203 2 Si 0.297771 11.496205 0.258955 -0.067406 -0.130096 -0.003159 3 C 0.093183 0.258955 5.710178 0.046224 -0.023664 0.011746 4 C -0.119477 -0.067406 0.046224 5.393471 0.109731 -0.037393 5 C 0.139257 -0.130096 -0.023664 0.109731 5.464754 0.412129 6 H -0.027203 -0.003159 0.011746 -0.037393 0.412129 0.606358 7 H -0.058453 0.025304 -0.015553 -0.032926 0.417733 -0.039857 8 H -0.000788 0.023551 -0.075811 0.468385 -0.076089 -0.008186 9 H 0.013367 0.002201 -0.018021 0.386613 -0.027441 -0.000990 10 H -0.010107 -0.016246 0.392697 -0.040046 0.015318 -0.000183 11 H -0.005430 -0.024236 0.394825 -0.029372 0.016729 -0.000180 12 F 0.034428 0.308751 0.027522 -0.021040 -0.021089 -0.000085 13 C -0.042949 0.287450 -0.027573 0.029951 -0.034196 -0.001342 14 C -0.019785 -0.043399 -0.017736 0.021608 0.033635 0.000582 15 H -0.002711 0.006737 -0.002708 -0.001669 -0.000448 0.000027 16 H 0.001399 -0.002536 0.000440 0.001055 -0.000641 -0.000002 17 H -0.002158 0.006415 0.000545 -0.004295 0.000630 0.000003 18 H -0.008927 -0.022821 -0.000555 -0.000531 0.000995 -0.000000 19 H 0.001377 -0.008280 -0.013264 -0.000735 -0.000778 0.000010 20 H 0.391008 -0.046018 -0.003207 0.014676 0.005552 -0.001847 21 H 0.397626 0.019523 -0.016250 0.021342 -0.085870 -0.011234 7 8 9 10 11 12 1 C -0.058453 -0.000788 0.013367 -0.010107 -0.005430 0.034428 2 Si 0.025304 0.023551 0.002201 -0.016246 -0.024236 0.308751 3 C -0.015553 -0.075811 -0.018021 0.392697 0.394825 0.027522 4 C -0.032926 0.468385 0.386613 -0.040046 -0.029372 -0.021040 5 C 0.417733 -0.076089 -0.027441 0.015318 0.016729 -0.021089 6 H -0.039857 -0.008186 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592591 0.007949 -0.008209 0.000921 -0.000212 -0.000996 8 H 0.007949 0.600066 -0.039817 0.007413 -0.010795 -0.000141 9 H -0.008209 -0.039817 0.604882 -0.011753 -0.000568 -0.000025 10 H 0.000921 0.007413 -0.011753 0.561392 -0.030155 -0.002440 11 H -0.000212 -0.010795 -0.000568 -0.030155 0.572533 0.000761 12 F -0.000996 -0.000141 -0.000025 -0.002440 0.000761 9.230751 13 C 0.000006 -0.000969 -0.000664 -0.003013 0.007322 -0.063601 14 C -0.000449 -0.000207 -0.000056 0.003402 -0.006304 0.014836 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000887 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000404 19 H 0.000005 0.000038 -0.000004 0.000087 0.000711 0.000994 20 H -0.009012 -0.000133 -0.000195 -0.000028 0.000028 -0.001223 21 H 0.007831 0.000597 -0.000095 -0.000172 -0.000106 0.000804 13 14 15 16 17 18 1 C -0.042949 -0.019785 -0.002711 0.001399 -0.002158 -0.008927 2 Si 0.287450 -0.043399 0.006737 -0.002536 0.006415 -0.022821 3 C -0.027573 -0.017736 -0.002708 0.000440 0.000545 -0.000555 4 C 0.029951 0.021608 -0.001669 0.001055 -0.004295 -0.000531 5 C -0.034196 0.033635 -0.000448 -0.000641 0.000630 0.000995 6 H -0.001342 0.000582 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000006 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000969 -0.000207 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000664 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003013 0.003402 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007322 -0.006304 0.000119 -0.000101 0.000887 -0.000055 12 F -0.063601 0.014836 -0.000052 -0.000153 -0.000047 -0.000404 13 C 5.910961 -0.213070 -0.056924 -0.007585 -0.063275 0.408070 14 C -0.213070 5.461589 0.426692 0.384203 0.430493 -0.037671 15 H -0.056924 0.426692 0.575538 -0.031033 -0.034847 -0.005473 16 H -0.007585 0.384203 -0.031033 0.579863 -0.031266 -0.007513 17 H -0.063275 0.430493 -0.034847 -0.031266 0.573406 0.007673 18 H 0.408070 -0.037671 -0.005473 -0.007513 0.007673 0.572370 19 H 0.393602 -0.035584 0.007520 -0.008095 -0.004795 -0.031820 20 H -0.000910 0.004174 -0.000064 -0.000002 -0.000017 0.000081 21 H 0.006379 -0.009334 0.002325 -0.000077 0.000161 0.000775 19 20 21 1 C 0.001377 0.391008 0.397626 2 Si -0.008280 -0.046018 0.019523 3 C -0.013264 -0.003207 -0.016250 4 C -0.000735 0.014676 0.021342 5 C -0.000778 0.005552 -0.085870 6 H 0.000010 -0.001847 -0.011234 7 H 0.000005 -0.009012 0.007831 8 H 0.000038 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000711 0.000028 -0.000106 12 F 0.000994 -0.001223 0.000804 13 C 0.393602 -0.000910 0.006379 14 C -0.035584 0.004174 -0.009334 15 H 0.007520 -0.000064 0.002325 16 H -0.008095 -0.000002 -0.000077 17 H -0.004795 -0.000017 0.000161 18 H -0.031820 0.000081 0.000775 19 H 0.571022 -0.000090 -0.000058 20 H -0.000090 0.559559 -0.031301 21 H -0.000058 -0.031301 0.580900 Mulliken charges: 1 1 C -0.637050 2 Si 1.631334 3 C -0.721972 4 C -0.138167 5 C -0.216150 6 H 0.100807 7 H 0.113304 8 H 0.104837 9 H 0.100739 10 H 0.132994 11 H 0.113601 12 F -0.507551 13 C -0.527672 14 C -0.397619 15 H 0.117041 16 H 0.122049 17 H 0.120306 18 H 0.125830 19 H 0.128134 20 H 0.118970 21 H 0.116237 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401843 2 Si 1.631334 3 C -0.475378 4 C 0.067408 5 C -0.002039 12 F -0.507551 13 C -0.273708 14 C -0.038223 APT charges: 1 1 C -0.291415 2 Si 1.590025 3 C -0.290719 4 C 0.116017 5 C 0.116814 6 H -0.057649 7 H -0.039637 8 H -0.043271 9 H -0.053963 10 H -0.016323 11 H -0.003306 12 F -0.713600 13 C -0.273358 14 C 0.085213 15 H -0.014436 16 H -0.033137 17 H -0.014711 18 H -0.021425 19 H -0.022429 20 H -0.010541 21 H -0.008150 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310106 2 Si 1.590025 3 C -0.310347 4 C 0.018783 5 C 0.019528 12 F -0.713600 13 C -0.317212 14 C 0.022930 Electronic spatial extent (au): = 1261.2347 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1618 Y= -1.8898 Z= 0.2203 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2420 YY= -63.3067 ZZ= -57.1682 XY= 0.9028 XZ= -0.1732 YZ= 0.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6637 YY= -4.4011 ZZ= 1.7374 XY= 0.9028 XZ= -0.1732 YZ= 0.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6111 YYY= 2.5903 ZZZ= -1.9534 XYY= 1.7574 XXY= 7.1074 XXZ= -1.6389 XZZ= -2.3442 YZZ= 6.5655 YYZ= 1.9322 XYZ= -1.0149 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4297 YYYY= -476.9749 ZZZZ= -333.1130 XXXY= -3.2147 XXXZ= -3.1540 YYYX= -1.4328 YYYZ= 0.1479 ZZZX= 0.9224 ZZZY= -3.4293 XXYY= -232.4918 XXZZ= -211.0938 YYZZ= -123.8009 XXYZ= -2.4469 YYXZ= 1.2462 ZZXY= -1.3158 N-N= 4.865767868551D+02 E-N=-2.449456809592D+03 KE= 6.240374524572D+02 Exact polarizability: 102.755 -1.178 85.439 0.213 0.964 86.919 Approx polarizability: 131.165 -1.742 123.903 0.044 -0.088 124.103 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 -0.000001504 -0.000002834 0.000000144 2 14 0.000000101 0.000001468 -0.000001787 3 6 0.000001647 0.000004032 -0.000000899 4 6 -0.000000593 0.000000650 -0.000001519 5 6 -0.000001241 -0.000003173 0.000000539 6 1 -0.000000267 -0.000001623 -0.000000626 7 1 0.000000047 -0.000000798 0.000001121 8 1 -0.000000186 0.000000442 -0.000001914 9 1 -0.000000077 0.000001082 -0.000000863 10 1 0.000000132 0.000002063 0.000001070 11 1 0.000000223 0.000002524 -0.000000541 12 9 -0.000000810 0.000001594 0.000004167 13 6 -0.000000232 -0.000000519 -0.000003042 14 6 0.000002498 -0.000000675 0.000004826 15 1 -0.000000736 0.000000223 -0.000001678 16 1 0.000000431 -0.000000271 -0.000000869 17 1 0.000000022 0.000001074 0.000000599 18 1 0.000000142 -0.000001024 -0.000000452 19 1 0.000000621 -0.000000128 0.000001106 20 1 -0.000000061 -0.000002209 0.000001189 21 1 -0.000000158 -0.000001897 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004826 RMS 0.000001556 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 486.5813878846 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000011 -0.000024 0.000018 Rot= 1.000000 0.000015 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) = -626.034463326 A.U. after 6 cycles NFock= 6 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 0.62977319D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64783 -10.17173 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15278 -10.15255 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47216 -0.46860 -0.45085 -0.43869 -0.43132 Alpha occ. eigenvalues -- -0.42216 -0.41154 -0.37843 -0.37625 -0.36812 Alpha occ. eigenvalues -- -0.35922 -0.35472 -0.34038 -0.33044 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02558 Alpha virt. eigenvalues -- 0.03856 0.04259 0.04939 0.05361 0.05669 Alpha virt. eigenvalues -- 0.06874 0.07180 0.07508 0.08868 0.09008 Alpha virt. eigenvalues -- 0.09892 0.10222 0.10446 0.10897 0.12182 Alpha virt. eigenvalues -- 0.12249 0.12924 0.13106 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14390 0.14941 0.15254 0.16145 0.17423 Alpha virt. eigenvalues -- 0.17598 0.18215 0.19566 0.20339 0.20778 Alpha virt. eigenvalues -- 0.21180 0.21917 0.22981 0.23767 0.24738 Alpha virt. eigenvalues -- 0.25463 0.26355 0.27777 0.28766 0.29162 Alpha virt. eigenvalues -- 0.29825 0.30376 0.31737 0.33205 0.34112 Alpha virt. eigenvalues -- 0.34238 0.34818 0.35665 0.36665 0.38196 Alpha virt. eigenvalues -- 0.38773 0.39367 0.41736 0.42016 0.43337 Alpha virt. eigenvalues -- 0.44569 0.46487 0.46952 0.47244 0.48662 Alpha virt. eigenvalues -- 0.52121 0.53040 0.53802 0.54465 0.55804 Alpha virt. eigenvalues -- 0.56752 0.57602 0.59137 0.60161 0.61184 Alpha virt. eigenvalues -- 0.62009 0.62493 0.63765 0.64069 0.65538 Alpha virt. eigenvalues -- 0.66374 0.67398 0.67782 0.70188 0.71177 Alpha virt. eigenvalues -- 0.71524 0.72964 0.73694 0.74213 0.74975 Alpha virt. eigenvalues -- 0.75100 0.75303 0.77350 0.78794 0.81019 Alpha virt. eigenvalues -- 0.82266 0.84554 0.87345 0.89130 0.90715 Alpha virt. eigenvalues -- 0.91395 0.93590 0.95344 0.96956 1.01136 Alpha virt. eigenvalues -- 1.02380 1.04573 1.05718 1.07075 1.09987 Alpha virt. eigenvalues -- 1.12119 1.14531 1.17284 1.18962 1.20858 Alpha virt. eigenvalues -- 1.23251 1.23719 1.25510 1.27670 1.29233 Alpha virt. eigenvalues -- 1.30107 1.31253 1.31614 1.34053 1.38583 Alpha virt. eigenvalues -- 1.38836 1.39742 1.39988 1.41722 1.45649 Alpha virt. eigenvalues -- 1.47316 1.48572 1.49190 1.50198 1.52300 Alpha virt. eigenvalues -- 1.58028 1.66655 1.67319 1.69516 1.70852 Alpha virt. eigenvalues -- 1.72899 1.76212 1.79944 1.81840 1.83334 Alpha virt. eigenvalues -- 1.84401 1.85640 1.86242 1.88309 1.89858 Alpha virt. eigenvalues -- 1.92630 1.94740 1.96211 1.99005 2.01772 Alpha virt. eigenvalues -- 2.04218 2.07644 2.09457 2.13568 2.14772 Alpha virt. eigenvalues -- 2.16219 2.17677 2.21131 2.22208 2.23660 Alpha virt. eigenvalues -- 2.25203 2.26048 2.26548 2.28133 2.30199 Alpha virt. eigenvalues -- 2.32145 2.33032 2.35844 2.36215 2.37933 Alpha virt. eigenvalues -- 2.40359 2.41730 2.44522 2.44935 2.46954 Alpha virt. eigenvalues -- 2.52253 2.55825 2.56850 2.61370 2.64117 Alpha virt. eigenvalues -- 2.72547 2.74245 2.74757 2.77017 2.78308 Alpha virt. eigenvalues -- 2.80608 2.81584 2.82771 2.83666 2.85128 Alpha virt. eigenvalues -- 2.86575 2.89635 2.91913 2.99947 3.02747 Alpha virt. eigenvalues -- 3.11920 3.19999 3.21980 3.23077 3.25845 Alpha virt. eigenvalues -- 3.27564 3.28631 3.32022 3.34374 3.38620 Alpha virt. eigenvalues -- 3.38836 3.41038 3.44265 3.45008 3.45816 Alpha virt. eigenvalues -- 3.49127 3.51550 3.53059 3.55013 3.55881 Alpha virt. eigenvalues -- 3.56955 3.59740 3.61073 3.62671 3.63846 Alpha virt. eigenvalues -- 3.64860 3.66607 3.68755 3.74354 3.75846 Alpha virt. eigenvalues -- 3.79431 3.81484 3.86300 3.89826 3.92631 Alpha virt. eigenvalues -- 4.18863 4.19501 4.21264 4.22516 4.23414 Alpha virt. eigenvalues -- 4.27889 4.31311 4.39658 4.41816 4.42437 Alpha virt. eigenvalues -- 4.46295 5.98016 6.39846 6.43015 6.48868 Alpha virt. eigenvalues -- 9.10148 9.10413 9.22901 9.28030 9.46735 Alpha virt. eigenvalues -- 11.54145 11.68301 11.73873 23.84948 23.89963 Alpha virt. eigenvalues -- 23.96672 23.99104 24.01639 24.05154 66.89881 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565890 0.298290 0.092973 -0.119781 0.139166 -0.027229 2 Si 0.298290 11.496443 0.258361 -0.067068 -0.130634 -0.003140 3 C 0.092973 0.258361 5.710206 0.046440 -0.023158 0.011722 4 C -0.119781 -0.067068 0.046440 5.392556 0.110313 -0.037384 5 C 0.139166 -0.130634 -0.023158 0.110313 5.464197 0.412150 6 H -0.027229 -0.003140 0.011722 -0.037384 0.412150 0.606358 7 H -0.058435 0.025316 -0.015552 -0.032939 0.417703 -0.039856 8 H -0.000767 0.023680 -0.075851 0.468438 -0.076206 -0.008181 9 H 0.013378 0.002196 -0.017977 0.386601 -0.027477 -0.000990 10 H -0.010143 -0.016142 0.392631 -0.040051 0.015327 -0.000183 11 H -0.005394 -0.024312 0.394926 -0.029361 0.016660 -0.000180 12 F 0.034470 0.308675 0.027419 -0.020957 -0.021095 -0.000085 13 C -0.042610 0.287350 -0.027827 0.029985 -0.034010 -0.001345 14 C -0.020308 -0.043466 -0.017272 0.021461 0.033792 0.000585 15 H -0.002754 0.006665 -0.002692 -0.001684 -0.000411 0.000027 16 H 0.001414 -0.002529 0.000425 0.001060 -0.000644 -0.000002 17 H -0.002147 0.006509 0.000548 -0.004270 0.000569 0.000003 18 H -0.008924 -0.022805 -0.000570 -0.000515 0.000946 -0.000000 19 H 0.001391 -0.008252 -0.013276 -0.000734 -0.000771 0.000011 20 H 0.390932 -0.046051 -0.003154 0.014624 0.005601 -0.001842 21 H 0.397550 0.019572 -0.016268 0.021331 -0.085776 -0.011241 7 8 9 10 11 12 1 C -0.058435 -0.000767 0.013378 -0.010143 -0.005394 0.034470 2 Si 0.025316 0.023680 0.002196 -0.016142 -0.024312 0.308675 3 C -0.015552 -0.075851 -0.017977 0.392631 0.394926 0.027419 4 C -0.032939 0.468438 0.386601 -0.040051 -0.029361 -0.020957 5 C 0.417703 -0.076206 -0.027477 0.015327 0.016660 -0.021095 6 H -0.039856 -0.008181 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592634 0.007951 -0.008210 0.000923 -0.000211 -0.000992 8 H 0.007951 0.600064 -0.039818 0.007414 -0.010789 -0.000140 9 H -0.008210 -0.039818 0.604885 -0.011750 -0.000576 -0.000025 10 H 0.000923 0.007414 -0.011750 0.561410 -0.030151 -0.002430 11 H -0.000211 -0.010789 -0.000576 -0.030151 0.572431 0.000764 12 F -0.000992 -0.000140 -0.000025 -0.002430 0.000764 9.230710 13 C -0.000003 -0.000999 -0.000656 -0.003029 0.007350 -0.063524 14 C -0.000450 -0.000215 -0.000059 0.003389 -0.006284 0.014827 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000145 0.000031 -0.000000 0.000867 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000389 19 H 0.000005 0.000039 -0.000004 0.000088 0.000718 0.000980 20 H -0.009022 -0.000133 -0.000195 -0.000028 0.000028 -0.001219 21 H 0.007830 0.000597 -0.000095 -0.000172 -0.000106 0.000799 13 14 15 16 17 18 1 C -0.042610 -0.020308 -0.002754 0.001414 -0.002147 -0.008924 2 Si 0.287350 -0.043466 0.006665 -0.002529 0.006509 -0.022805 3 C -0.027827 -0.017272 -0.002692 0.000425 0.000548 -0.000570 4 C 0.029985 0.021461 -0.001684 0.001060 -0.004270 -0.000515 5 C -0.034010 0.033792 -0.000411 -0.000644 0.000569 0.000946 6 H -0.001345 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000003 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.000999 -0.000215 -0.000039 -0.000009 0.000145 0.000008 9 H -0.000656 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003029 0.003389 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007350 -0.006284 0.000118 -0.000100 0.000867 -0.000055 12 F -0.063524 0.014827 -0.000052 -0.000153 -0.000047 -0.000389 13 C 5.910568 -0.212930 -0.056964 -0.007564 -0.063255 0.408301 14 C -0.212930 5.461658 0.426791 0.384172 0.430402 -0.037849 15 H -0.056964 0.426791 0.575489 -0.031022 -0.034849 -0.005482 16 H -0.007564 0.384172 -0.031022 0.579863 -0.031272 -0.007506 17 H -0.063255 0.430402 -0.034849 -0.031272 0.573426 0.007672 18 H 0.408301 -0.037849 -0.005482 -0.007506 0.007672 0.572301 19 H 0.393415 -0.035456 0.007519 -0.008103 -0.004784 -0.031819 20 H -0.000882 0.004176 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006330 -0.009346 0.002350 -0.000077 0.000161 0.000771 19 20 21 1 C 0.001391 0.390932 0.397550 2 Si -0.008252 -0.046051 0.019572 3 C -0.013276 -0.003154 -0.016268 4 C -0.000734 0.014624 0.021331 5 C -0.000771 0.005601 -0.085776 6 H 0.000011 -0.001842 -0.011241 7 H 0.000005 -0.009022 0.007830 8 H 0.000039 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000718 0.000028 -0.000106 12 F 0.000980 -0.001219 0.000799 13 C 0.393415 -0.000882 0.006330 14 C -0.035456 0.004176 -0.009346 15 H 0.007519 -0.000064 0.002350 16 H -0.008103 -0.000002 -0.000077 17 H -0.004784 -0.000017 0.000161 18 H -0.031819 0.000079 0.000771 19 H 0.571078 -0.000090 -0.000058 20 H -0.000090 0.559596 -0.031301 21 H -0.000058 -0.031301 0.580951 Mulliken charges: 1 1 C -0.636960 2 Si 1.631341 3 C -0.722055 4 C -0.138068 5 C -0.216241 6 H 0.100804 7 H 0.113286 8 H 0.104812 9 H 0.100736 10 H 0.132976 11 H 0.113659 12 F -0.507536 13 C -0.527703 14 C -0.397618 15 H 0.117081 16 H 0.122047 17 H 0.120303 18 H 0.125868 19 H 0.128104 20 H 0.118967 21 H 0.116197 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401796 2 Si 1.631341 3 C -0.475421 4 C 0.067481 5 C -0.002151 12 F -0.507536 13 C -0.273731 14 C -0.038187 APT charges: 1 1 C -0.291449 2 Si 1.590062 3 C -0.290697 4 C 0.115987 5 C 0.116879 6 H -0.057647 7 H -0.039659 8 H -0.043263 9 H -0.053956 10 H -0.016323 11 H -0.003325 12 F -0.713640 13 C -0.273357 14 C 0.085194 15 H -0.014415 16 H -0.033134 17 H -0.014729 18 H -0.021425 19 H -0.022428 20 H -0.010547 21 H -0.008129 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310125 2 Si 1.590062 3 C -0.310344 4 C 0.018767 5 C 0.019574 12 F -0.713640 13 C -0.317210 14 C 0.022915 Electronic spatial extent (au): = 1261.1317 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1614 Y= -1.8899 Z= 0.2191 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2424 YY= -63.3080 ZZ= -57.1683 XY= 0.9044 XZ= -0.1728 YZ= 0.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6638 YY= -4.4017 ZZ= 1.7379 XY= 0.9044 XZ= -0.1728 YZ= 0.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6118 YYY= 2.5904 ZZZ= -1.9529 XYY= 1.7584 XXY= 7.1097 XXZ= -1.6388 XZZ= -2.3478 YZZ= 6.5691 YYZ= 1.9244 XYZ= -1.0170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0608 YYYY= -477.0787 ZZZZ= -333.2180 XXXY= -3.1326 XXXZ= -3.0250 YYYX= -1.3590 YYYZ= 0.3282 ZZZX= 1.0681 ZZZY= -3.2655 XXYY= -232.4356 XXZZ= -211.0583 YYZZ= -123.8403 XXYZ= -2.3724 YYXZ= 1.2863 ZZXY= -1.2934 N-N= 4.865813878846D+02 E-N=-2.449465883928D+03 KE= 6.240374633660D+02 Exact polarizability: 102.745 -1.181 85.440 0.210 0.946 86.923 Approx polarizability: 131.160 -1.742 123.906 0.045 -0.095 124.104 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 0.000001745 0.000000219 0.000000982 2 14 -0.000000253 -0.000001465 0.000003379 3 6 -0.000001651 -0.000001148 0.000001071 4 6 0.000000438 0.000000672 0.000000313 5 6 0.000001288 0.000001809 -0.000000778 6 1 0.000000246 -0.000000899 -0.000000724 7 1 -0.000000037 -0.000000332 0.000000660 8 1 0.000000151 0.000000384 -0.000001403 9 1 -0.000000081 0.000001117 -0.000000877 10 1 -0.000000445 0.000001483 0.000000814 11 1 -0.000000167 0.000001721 -0.000000024 12 9 0.000001057 -0.000001096 0.000000829 13 6 -0.000000884 0.000000915 0.000004023 14 6 -0.000001338 -0.000000218 -0.000006558 15 1 -0.000000427 -0.000000955 -0.000003410 16 1 0.000000098 -0.000000018 -0.000001244 17 1 -0.000001097 0.000002027 -0.000001309 18 1 0.000000627 -0.000001726 0.000000991 19 1 0.000000214 0.000001069 0.000002441 20 1 0.000000177 -0.000001859 0.000001131 21 1 0.000000339 -0.000001700 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006558 RMS 0.000001531 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 486.6028546293 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000017 -0.000034 -0.000058 Rot= 1.000000 0.000021 0.000004 -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) = -626.034463208 A.U. after 6 cycles NFock= 6 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 0.62966579D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10963 -24.64783 -10.17173 -10.17086 -10.17076 Alpha occ. eigenvalues -- -10.16100 -10.15278 -10.15253 -5.27960 -3.64040 Alpha occ. eigenvalues -- -3.63688 -3.63620 -1.16477 -0.80770 -0.76293 Alpha occ. eigenvalues -- -0.71198 -0.65124 -0.62394 -0.57003 -0.51307 Alpha occ. eigenvalues -- -0.47216 -0.46861 -0.45085 -0.43872 -0.43133 Alpha occ. eigenvalues -- -0.42216 -0.41152 -0.37842 -0.37626 -0.36812 Alpha occ. eigenvalues -- -0.35923 -0.35472 -0.34038 -0.33045 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00841 0.00790 0.01414 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03856 0.04259 0.04939 0.05363 0.05668 Alpha virt. eigenvalues -- 0.06875 0.07182 0.07509 0.08870 0.09007 Alpha virt. eigenvalues -- 0.09891 0.10222 0.10445 0.10900 0.12180 Alpha virt. eigenvalues -- 0.12250 0.12925 0.13106 0.13630 0.14210 Alpha virt. eigenvalues -- 0.14390 0.14941 0.15256 0.16145 0.17424 Alpha virt. eigenvalues -- 0.17597 0.18218 0.19565 0.20342 0.20775 Alpha virt. eigenvalues -- 0.21182 0.21916 0.22980 0.23767 0.24738 Alpha virt. eigenvalues -- 0.25465 0.26358 0.27777 0.28761 0.29163 Alpha virt. eigenvalues -- 0.29826 0.30378 0.31741 0.33207 0.34109 Alpha virt. eigenvalues -- 0.34238 0.34833 0.35665 0.36652 0.38199 Alpha virt. eigenvalues -- 0.38773 0.39362 0.41734 0.42017 0.43337 Alpha virt. eigenvalues -- 0.44562 0.46486 0.46955 0.47243 0.48664 Alpha virt. eigenvalues -- 0.52124 0.53032 0.53800 0.54482 0.55807 Alpha virt. eigenvalues -- 0.56757 0.57611 0.59142 0.60164 0.61169 Alpha virt. eigenvalues -- 0.62007 0.62500 0.63770 0.64072 0.65546 Alpha virt. eigenvalues -- 0.66375 0.67397 0.67777 0.70192 0.71180 Alpha virt. eigenvalues -- 0.71519 0.72964 0.73690 0.74216 0.74962 Alpha virt. eigenvalues -- 0.75106 0.75308 0.77358 0.78801 0.81016 Alpha virt. eigenvalues -- 0.82261 0.84558 0.87343 0.89136 0.90708 Alpha virt. eigenvalues -- 0.91381 0.93596 0.95354 0.96959 1.01133 Alpha virt. eigenvalues -- 1.02403 1.04588 1.05703 1.07077 1.09980 Alpha virt. eigenvalues -- 1.12126 1.14535 1.17290 1.18969 1.20845 Alpha virt. eigenvalues -- 1.23264 1.23717 1.25518 1.27675 1.29224 Alpha virt. eigenvalues -- 1.30100 1.31260 1.31628 1.34045 1.38583 Alpha virt. eigenvalues -- 1.38840 1.39741 1.39986 1.41721 1.45641 Alpha virt. eigenvalues -- 1.47310 1.48580 1.49187 1.50205 1.52311 Alpha virt. eigenvalues -- 1.58041 1.66663 1.67327 1.69519 1.70848 Alpha virt. eigenvalues -- 1.72897 1.76196 1.79944 1.81849 1.83333 Alpha virt. eigenvalues -- 1.84403 1.85628 1.86242 1.88309 1.89869 Alpha virt. eigenvalues -- 1.92635 1.94765 1.96201 1.99010 2.01784 Alpha virt. eigenvalues -- 2.04202 2.07642 2.09459 2.13576 2.14772 Alpha virt. eigenvalues -- 2.16217 2.17681 2.21147 2.22211 2.23661 Alpha virt. eigenvalues -- 2.25208 2.26062 2.26556 2.28133 2.30202 Alpha virt. eigenvalues -- 2.32143 2.33026 2.35848 2.36215 2.37939 Alpha virt. eigenvalues -- 2.40359 2.41732 2.44525 2.44940 2.46960 Alpha virt. eigenvalues -- 2.52255 2.55830 2.56869 2.61361 2.64126 Alpha virt. eigenvalues -- 2.72558 2.74241 2.74757 2.77022 2.78316 Alpha virt. eigenvalues -- 2.80604 2.81587 2.82774 2.83676 2.85126 Alpha virt. eigenvalues -- 2.86574 2.89636 2.91927 2.99952 3.02752 Alpha virt. eigenvalues -- 3.11914 3.20002 3.21981 3.23078 3.25870 Alpha virt. eigenvalues -- 3.27575 3.28624 3.32016 3.34376 3.38624 Alpha virt. eigenvalues -- 3.38835 3.41049 3.44267 3.45021 3.45818 Alpha virt. eigenvalues -- 3.49135 3.51543 3.53048 3.55026 3.55890 Alpha virt. eigenvalues -- 3.56945 3.59739 3.61079 3.62664 3.63849 Alpha virt. eigenvalues -- 3.64867 3.66606 3.68760 3.74367 3.75853 Alpha virt. eigenvalues -- 3.79423 3.81485 3.86283 3.89823 3.92638 Alpha virt. eigenvalues -- 4.18867 4.19506 4.21261 4.22514 4.23419 Alpha virt. eigenvalues -- 4.27885 4.31314 4.39658 4.41815 4.42442 Alpha virt. eigenvalues -- 4.46290 5.98017 6.39846 6.43016 6.48872 Alpha virt. eigenvalues -- 9.10147 9.10414 9.22905 9.28026 9.46736 Alpha virt. eigenvalues -- 11.54150 11.68339 11.73867 23.84951 23.89962 Alpha virt. eigenvalues -- 23.96671 23.99104 24.01639 24.05164 66.89881 Alpha virt. eigenvalues -- 141.47716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565519 0.298206 0.093276 -0.119666 0.139108 -0.027222 2 Si 0.298206 11.496169 0.258500 -0.067518 -0.130139 -0.003129 3 C 0.093276 0.258500 5.710237 0.046127 -0.023238 0.011730 4 C -0.119666 -0.067518 0.046127 5.393729 0.109865 -0.037380 5 C 0.139108 -0.130139 -0.023238 0.109865 5.464366 0.412118 6 H -0.027222 -0.003129 0.011730 -0.037380 0.412118 0.606357 7 H -0.058459 0.025318 -0.015577 -0.032895 0.417725 -0.039854 8 H -0.000763 0.023593 -0.075809 0.468479 -0.076223 -0.008179 9 H 0.013381 0.002200 -0.018018 0.386583 -0.027431 -0.000992 10 H -0.010110 -0.016222 0.392671 -0.039946 0.015264 -0.000183 11 H -0.005427 -0.024188 0.394831 -0.029423 0.016735 -0.000180 12 F 0.034411 0.308838 0.027558 -0.021108 -0.021064 -0.000085 13 C -0.042782 0.287402 -0.027832 0.029893 -0.033923 -0.001341 14 C -0.020145 -0.043443 -0.017463 0.021624 0.033574 0.000580 15 H -0.002740 0.006702 -0.002674 -0.001699 -0.000424 0.000027 16 H 0.001409 -0.002560 0.000434 0.001060 -0.000640 -0.000002 17 H -0.002157 0.006551 0.000541 -0.004290 0.000585 0.000003 18 H -0.008908 -0.022807 -0.000550 -0.000520 0.000946 -0.000000 19 H 0.001380 -0.008219 -0.013290 -0.000740 -0.000771 0.000011 20 H 0.390983 -0.046051 -0.003198 0.014662 0.005595 -0.001852 21 H 0.397641 0.019532 -0.016262 0.021340 -0.085837 -0.011227 7 8 9 10 11 12 1 C -0.058459 -0.000763 0.013381 -0.010110 -0.005427 0.034411 2 Si 0.025318 0.023593 0.002200 -0.016222 -0.024188 0.308838 3 C -0.015577 -0.075809 -0.018018 0.392671 0.394831 0.027558 4 C -0.032895 0.468479 0.386583 -0.039946 -0.029423 -0.021108 5 C 0.417725 -0.076223 -0.027431 0.015264 0.016735 -0.021064 6 H -0.039854 -0.008179 -0.000992 -0.000183 -0.000180 -0.000085 7 H 0.592564 0.007950 -0.008204 0.000921 -0.000212 -0.000999 8 H 0.007950 0.600060 -0.039819 0.007411 -0.010804 -0.000141 9 H -0.008204 -0.039819 0.604891 -0.011756 -0.000565 -0.000025 10 H 0.000921 0.007411 -0.011756 0.561399 -0.030159 -0.002441 11 H -0.000212 -0.010804 -0.000565 -0.030159 0.572566 0.000762 12 F -0.000999 -0.000141 -0.000025 -0.002441 0.000762 9.230629 13 C 0.000001 -0.000987 -0.000657 -0.003018 0.007294 -0.063480 14 C -0.000448 -0.000199 -0.000062 0.003404 -0.006306 0.014742 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000007 0.000146 0.000031 0.000000 0.000887 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000388 19 H 0.000005 0.000039 -0.000004 0.000088 0.000717 0.000981 20 H -0.009006 -0.000133 -0.000196 -0.000028 0.000028 -0.001229 21 H 0.007829 0.000596 -0.000094 -0.000172 -0.000107 0.000804 13 14 15 16 17 18 1 C -0.042782 -0.020145 -0.002740 0.001409 -0.002157 -0.008908 2 Si 0.287402 -0.043443 0.006702 -0.002560 0.006551 -0.022807 3 C -0.027832 -0.017463 -0.002674 0.000434 0.000541 -0.000550 4 C 0.029893 0.021624 -0.001699 0.001060 -0.004290 -0.000520 5 C -0.033923 0.033574 -0.000424 -0.000640 0.000585 0.000946 6 H -0.001341 0.000580 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000001 -0.000448 0.000005 0.000000 0.000007 0.000010 8 H -0.000987 -0.000199 -0.000041 -0.000010 0.000146 0.000008 9 H -0.000657 -0.000062 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003018 0.003404 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007294 -0.006306 0.000118 -0.000101 0.000887 -0.000055 12 F -0.063480 0.014742 -0.000052 -0.000152 -0.000047 -0.000388 13 C 5.909638 -0.211810 -0.056980 -0.007560 -0.063305 0.408319 14 C -0.211810 5.460456 0.426817 0.384193 0.430407 -0.037866 15 H -0.056980 0.426817 0.575441 -0.031018 -0.034849 -0.005491 16 H -0.007560 0.384193 -0.031018 0.579846 -0.031268 -0.007486 17 H -0.063305 0.430407 -0.034849 -0.031268 0.573432 0.007671 18 H 0.408319 -0.037866 -0.005491 -0.007486 0.007671 0.572307 19 H 0.393438 -0.035469 0.007517 -0.008114 -0.004772 -0.031821 20 H -0.000887 0.004173 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006325 -0.009305 0.002331 -0.000077 0.000161 0.000771 19 20 21 1 C 0.001380 0.390983 0.397641 2 Si -0.008219 -0.046051 0.019532 3 C -0.013290 -0.003198 -0.016262 4 C -0.000740 0.014662 0.021340 5 C -0.000771 0.005595 -0.085837 6 H 0.000011 -0.001852 -0.011227 7 H 0.000005 -0.009006 0.007829 8 H 0.000039 -0.000133 0.000596 9 H -0.000004 -0.000196 -0.000094 10 H 0.000088 -0.000028 -0.000172 11 H 0.000717 0.000028 -0.000107 12 F 0.000981 -0.001229 0.000804 13 C 0.393438 -0.000887 0.006325 14 C -0.035469 0.004173 -0.009305 15 H 0.007517 -0.000064 0.002331 16 H -0.008114 -0.000002 -0.000077 17 H -0.004772 -0.000017 0.000161 18 H -0.031821 0.000080 0.000771 19 H 0.571074 -0.000090 -0.000058 20 H -0.000090 0.559577 -0.031306 21 H -0.000058 -0.031306 0.580901 Mulliken charges: 1 1 C -0.636935 2 Si 1.631264 3 C -0.721994 4 C -0.138178 5 C -0.216191 6 H 0.100803 7 H 0.113319 8 H 0.104826 9 H 0.100731 10 H 0.132954 11 H 0.113589 12 F -0.507513 13 C -0.527751 14 C -0.397456 15 H 0.117105 16 H 0.122047 17 H 0.120285 18 H 0.125824 19 H 0.128100 20 H 0.118959 21 H 0.116213 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401764 2 Si 1.631264 3 C -0.475452 4 C 0.067379 5 C -0.002069 12 F -0.507513 13 C -0.273827 14 C -0.038018 APT charges: 1 1 C -0.291388 2 Si 1.590056 3 C -0.290744 4 C 0.116023 5 C 0.116793 6 H -0.057652 7 H -0.039621 8 H -0.043266 9 H -0.053965 10 H -0.016305 11 H -0.003339 12 F -0.713595 13 C -0.273421 14 C 0.085104 15 H -0.014404 16 H -0.033120 17 H -0.014697 18 H -0.021375 19 H -0.022418 20 H -0.010544 21 H -0.008122 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310054 2 Si 1.590056 3 C -0.310387 4 C 0.018792 5 C 0.019520 12 F -0.713595 13 C -0.317215 14 C 0.022884 Electronic spatial extent (au): = 1260.9437 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1630 Y= -1.8897 Z= 0.2197 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2411 YY= -63.3074 ZZ= -57.1683 XY= 0.9014 XZ= -0.1723 YZ= 0.5817 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6645 YY= -4.4018 ZZ= 1.7374 XY= 0.9014 XZ= -0.1723 YZ= 0.5817 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6062 YYY= 2.5932 ZZZ= -1.9400 XYY= 1.7502 XXY= 7.1075 XXZ= -1.6375 XZZ= -2.3421 YZZ= 6.5719 YYZ= 1.9292 XYZ= -1.0157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.9046 YYYY= -477.0921 ZZZZ= -333.1148 XXXY= -3.1933 XXXZ= -3.1350 YYYX= -1.4278 YYYZ= 0.1745 ZZZX= 0.9227 ZZZY= -3.4214 XXYY= -232.4035 XXZZ= -211.0029 YYZZ= -123.8247 XXYZ= -2.4231 YYXZ= 1.2442 ZZXY= -1.3132 N-N= 4.866028546293D+02 E-N=-2.449508925435D+03 KE= 6.240376031027D+02 Exact polarizability: 102.745 -1.176 85.441 0.219 0.959 86.916 Approx polarizability: 131.161 -1.738 123.908 0.051 -0.088 124.101 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 0.000000774 -0.000002170 -0.000001048 2 14 0.000007359 -0.000005372 -0.000010478 3 6 0.000016781 0.000013323 -0.000002672 4 6 0.000008015 0.000002715 -0.000001811 5 6 0.000002503 -0.000010195 0.000006771 6 1 -0.000000862 -0.000002881 -0.000000046 7 1 0.000001058 -0.000001822 0.000002439 8 1 0.000000207 0.000000540 -0.000002682 9 1 0.000000869 0.000001375 -0.000000529 10 1 0.000001654 0.000003355 0.000002381 11 1 0.000002382 0.000004070 -0.000001680 12 9 -0.000022301 -0.000003771 -0.000009203 13 6 0.000002394 -0.000000151 0.000010634 14 6 -0.000016814 0.000001712 0.000004522 15 1 0.000000135 -0.000001816 -0.000003611 16 1 -0.000000027 0.000001777 0.000002460 17 1 -0.000005431 0.000002034 -0.000001291 18 1 0.000002140 -0.000001077 0.000002443 19 1 -0.000000527 0.000001889 0.000002971 20 1 0.000000137 -0.000001997 0.000000896 21 1 -0.000000446 -0.000001537 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022301 RMS 0.000005753 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 486.5553471232 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000017 0.000034 0.000058 Rot= 1.000000 -0.000021 -0.000004 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) = -626.034463255 A.U. after 6 cycles NFock= 6 Conv=0.75D-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 0.62984321D+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= 6.63D+01 1.75D+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= 4.46D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10965 -24.64781 -10.17174 -10.17086 -10.17074 Alpha occ. eigenvalues -- -10.16099 -10.15278 -10.15257 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16475 -0.80769 -0.76290 Alpha occ. eigenvalues -- -0.71199 -0.65126 -0.62393 -0.57003 -0.51305 Alpha occ. eigenvalues -- -0.47215 -0.46860 -0.45085 -0.43867 -0.43131 Alpha occ. eigenvalues -- -0.42216 -0.41154 -0.37845 -0.37624 -0.36812 Alpha occ. eigenvalues -- -0.35920 -0.35472 -0.34039 -0.33044 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01415 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04939 0.05360 0.05667 Alpha virt. eigenvalues -- 0.06874 0.07179 0.07508 0.08867 0.09006 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10447 0.10896 0.12183 Alpha virt. eigenvalues -- 0.12249 0.12926 0.13105 0.13629 0.14209 Alpha virt. eigenvalues -- 0.14392 0.14940 0.15254 0.16146 0.17424 Alpha virt. eigenvalues -- 0.17596 0.18213 0.19566 0.20328 0.20781 Alpha virt. eigenvalues -- 0.21182 0.21915 0.22979 0.23764 0.24739 Alpha virt. eigenvalues -- 0.25461 0.26352 0.27779 0.28770 0.29157 Alpha virt. eigenvalues -- 0.29820 0.30376 0.31741 0.33204 0.34118 Alpha virt. eigenvalues -- 0.34239 0.34806 0.35666 0.36667 0.38195 Alpha virt. eigenvalues -- 0.38778 0.39369 0.41731 0.42028 0.43337 Alpha virt. eigenvalues -- 0.44571 0.46485 0.46947 0.47241 0.48659 Alpha virt. eigenvalues -- 0.52114 0.53047 0.53803 0.54465 0.55798 Alpha virt. eigenvalues -- 0.56761 0.57595 0.59130 0.60158 0.61166 Alpha virt. eigenvalues -- 0.62024 0.62490 0.63761 0.64068 0.65540 Alpha virt. eigenvalues -- 0.66368 0.67394 0.67779 0.70183 0.71176 Alpha virt. eigenvalues -- 0.71528 0.72964 0.73700 0.74213 0.74969 Alpha virt. eigenvalues -- 0.75096 0.75298 0.77345 0.78784 0.81024 Alpha virt. eigenvalues -- 0.82273 0.84559 0.87344 0.89113 0.90702 Alpha virt. eigenvalues -- 0.91406 0.93589 0.95338 0.96954 1.01121 Alpha virt. eigenvalues -- 1.02388 1.04562 1.05735 1.07077 1.09985 Alpha virt. eigenvalues -- 1.12113 1.14538 1.17277 1.18948 1.20867 Alpha virt. eigenvalues -- 1.23247 1.23725 1.25499 1.27673 1.29230 Alpha virt. eigenvalues -- 1.30112 1.31256 1.31610 1.34061 1.38586 Alpha virt. eigenvalues -- 1.38828 1.39741 1.39985 1.41719 1.45638 Alpha virt. eigenvalues -- 1.47299 1.48576 1.49192 1.50192 1.52293 Alpha virt. eigenvalues -- 1.58020 1.66660 1.67306 1.69515 1.70865 Alpha virt. eigenvalues -- 1.72898 1.76227 1.79932 1.81836 1.83331 Alpha virt. eigenvalues -- 1.84401 1.85647 1.86235 1.88303 1.89853 Alpha virt. eigenvalues -- 1.92616 1.94736 1.96212 1.99009 2.01765 Alpha virt. eigenvalues -- 2.04226 2.07634 2.09457 2.13566 2.14752 Alpha virt. eigenvalues -- 2.16230 2.17671 2.21123 2.22207 2.23664 Alpha virt. eigenvalues -- 2.25212 2.26034 2.26536 2.28126 2.30196 Alpha virt. eigenvalues -- 2.32141 2.33042 2.35843 2.36210 2.37926 Alpha virt. eigenvalues -- 2.40354 2.41726 2.44512 2.44934 2.46965 Alpha virt. eigenvalues -- 2.52246 2.55814 2.56837 2.61354 2.64119 Alpha virt. eigenvalues -- 2.72533 2.74229 2.74766 2.77030 2.78311 Alpha virt. eigenvalues -- 2.80602 2.81585 2.82764 2.83658 2.85130 Alpha virt. eigenvalues -- 2.86577 2.89640 2.91885 2.99947 3.02741 Alpha virt. eigenvalues -- 3.11921 3.19995 3.21990 3.23078 3.25814 Alpha virt. eigenvalues -- 3.27571 3.28637 3.32016 3.34377 3.38600 Alpha virt. eigenvalues -- 3.38823 3.41037 3.44256 3.45024 3.45798 Alpha virt. eigenvalues -- 3.49117 3.51553 3.53076 3.55033 3.55876 Alpha virt. eigenvalues -- 3.56956 3.59731 3.61069 3.62672 3.63838 Alpha virt. eigenvalues -- 3.64852 3.66597 3.68746 3.74350 3.75843 Alpha virt. eigenvalues -- 3.79433 3.81487 3.86319 3.89831 3.92622 Alpha virt. eigenvalues -- 4.18863 4.19496 4.21264 4.22518 4.23407 Alpha virt. eigenvalues -- 4.27890 4.31308 4.39659 4.41818 4.42434 Alpha virt. eigenvalues -- 4.46297 5.98009 6.39847 6.43016 6.48868 Alpha virt. eigenvalues -- 9.10150 9.10414 9.22898 9.28037 9.46731 Alpha virt. eigenvalues -- 11.54142 11.68268 11.73872 23.84947 23.89965 Alpha virt. eigenvalues -- 23.96671 23.99110 24.01633 24.05148 66.89883 Alpha virt. eigenvalues -- 141.47697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565987 0.297856 0.092881 -0.119593 0.139317 -0.027210 2 Si 0.297856 11.496478 0.258819 -0.066959 -0.130591 -0.003170 3 C 0.092881 0.258819 5.710147 0.046535 -0.023585 0.011739 4 C -0.119593 -0.066959 0.046535 5.392303 0.110180 -0.037397 5 C 0.139317 -0.130591 -0.023585 0.110180 5.464584 0.412161 6 H -0.027210 -0.003170 0.011739 -0.037397 0.412161 0.606358 7 H -0.058429 0.025303 -0.015528 -0.032970 0.417712 -0.039859 8 H -0.000792 0.023637 -0.075852 0.468345 -0.076072 -0.008189 9 H 0.013364 0.002196 -0.017980 0.386631 -0.027487 -0.000988 10 H -0.010141 -0.016166 0.392656 -0.040152 0.015381 -0.000183 11 H -0.005397 -0.024359 0.394919 -0.029310 0.016654 -0.000180 12 F 0.034487 0.308589 0.027383 -0.020888 -0.021120 -0.000085 13 C -0.042777 0.287399 -0.027566 0.030042 -0.034284 -0.001345 14 C -0.019948 -0.043422 -0.017547 0.021446 0.033854 0.000587 15 H -0.002726 0.006699 -0.002727 -0.001653 -0.000436 0.000027 16 H 0.001404 -0.002504 0.000431 0.001055 -0.000645 -0.000002 17 H -0.002148 0.006374 0.000552 -0.004275 0.000614 0.000003 18 H -0.008943 -0.022818 -0.000575 -0.000526 0.000995 -0.000000 19 H 0.001388 -0.008313 -0.013250 -0.000729 -0.000777 0.000010 20 H 0.390957 -0.046018 -0.003163 0.014638 0.005557 -0.001837 21 H 0.397534 0.019563 -0.016256 0.021332 -0.085809 -0.011247 7 8 9 10 11 12 1 C -0.058429 -0.000792 0.013364 -0.010141 -0.005397 0.034487 2 Si 0.025303 0.023637 0.002196 -0.016166 -0.024359 0.308589 3 C -0.015528 -0.075852 -0.017980 0.392656 0.394919 0.027383 4 C -0.032970 0.468345 0.386631 -0.040152 -0.029310 -0.020888 5 C 0.417712 -0.076072 -0.027487 0.015381 0.016654 -0.021120 6 H -0.039859 -0.008189 -0.000988 -0.000183 -0.000180 -0.000085 7 H 0.592662 0.007950 -0.008215 0.000924 -0.000211 -0.000989 8 H 0.007950 0.600069 -0.039816 0.007415 -0.010781 -0.000140 9 H -0.008215 -0.039816 0.604876 -0.011748 -0.000579 -0.000025 10 H 0.000924 0.007415 -0.011748 0.561403 -0.030147 -0.002429 11 H -0.000211 -0.010781 -0.000579 -0.030147 0.572398 0.000762 12 F -0.000989 -0.000140 -0.000025 -0.002429 0.000762 9.230831 13 C 0.000002 -0.000981 -0.000663 -0.003024 0.007378 -0.063644 14 C -0.000451 -0.000223 -0.000053 0.003386 -0.006283 0.014922 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000030 -0.000000 0.000867 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000406 19 H 0.000005 0.000038 -0.000004 0.000087 0.000712 0.000993 20 H -0.009028 -0.000134 -0.000195 -0.000028 0.000028 -0.001214 21 H 0.007831 0.000598 -0.000095 -0.000172 -0.000106 0.000799 13 14 15 16 17 18 1 C -0.042777 -0.019948 -0.002726 0.001404 -0.002148 -0.008943 2 Si 0.287399 -0.043422 0.006699 -0.002504 0.006374 -0.022818 3 C -0.027566 -0.017547 -0.002727 0.000431 0.000552 -0.000575 4 C 0.030042 0.021446 -0.001653 0.001055 -0.004275 -0.000526 5 C -0.034284 0.033854 -0.000436 -0.000645 0.000614 0.000995 6 H -0.001345 0.000587 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000981 -0.000223 -0.000040 -0.000009 0.000144 0.000008 9 H -0.000663 -0.000053 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003024 0.003386 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007378 -0.006283 0.000118 -0.000100 0.000867 -0.000055 12 F -0.063644 0.014922 -0.000052 -0.000153 -0.000047 -0.000406 13 C 5.911894 -0.214197 -0.056908 -0.007590 -0.063225 0.408053 14 C -0.214197 5.462800 0.426666 0.384183 0.430487 -0.037653 15 H -0.056908 0.426666 0.575587 -0.031036 -0.034848 -0.005464 16 H -0.007590 0.384183 -0.031036 0.579881 -0.031269 -0.007533 17 H -0.063225 0.430487 -0.034848 -0.031269 0.573400 0.007674 18 H 0.408053 -0.037653 -0.005464 -0.007533 0.007674 0.572365 19 H 0.393579 -0.035572 0.007522 -0.008084 -0.004807 -0.031818 20 H -0.000905 0.004177 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006384 -0.009376 0.002343 -0.000077 0.000161 0.000775 19 20 21 1 C 0.001388 0.390957 0.397534 2 Si -0.008313 -0.046018 0.019563 3 C -0.013250 -0.003163 -0.016256 4 C -0.000729 0.014638 0.021332 5 C -0.000777 0.005557 -0.085809 6 H 0.000010 -0.001837 -0.011247 7 H 0.000005 -0.009028 0.007831 8 H 0.000038 -0.000134 0.000598 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000712 0.000028 -0.000106 12 F 0.000993 -0.001214 0.000799 13 C 0.393579 -0.000905 0.006384 14 C -0.035572 0.004177 -0.009376 15 H 0.007522 -0.000064 0.002343 16 H -0.008084 -0.000002 -0.000077 17 H -0.004807 -0.000017 0.000161 18 H -0.031818 0.000080 0.000775 19 H 0.571026 -0.000091 -0.000057 20 H -0.000091 0.559578 -0.031296 21 H -0.000057 -0.031296 0.580950 Mulliken charges: 1 1 C -0.637073 2 Si 1.631407 3 C -0.722034 4 C -0.138055 5 C -0.216203 6 H 0.100808 7 H 0.113271 8 H 0.104823 9 H 0.100744 10 H 0.133016 11 H 0.113671 12 F -0.507573 13 C -0.527620 14 C -0.397782 15 H 0.117016 16 H 0.122049 17 H 0.120325 18 H 0.125874 19 H 0.128138 20 H 0.118978 21 H 0.116221 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401873 2 Si 1.631407 3 C -0.475347 4 C 0.067512 5 C -0.002124 12 F -0.507573 13 C -0.273609 14 C -0.038393 APT charges: 1 1 C -0.291475 2 Si 1.590032 3 C -0.290671 4 C 0.115981 5 C 0.116900 6 H -0.057644 7 H -0.039675 8 H -0.043268 9 H -0.053954 10 H -0.016341 11 H -0.003292 12 F -0.713644 13 C -0.273295 14 C 0.085305 15 H -0.014448 16 H -0.033151 17 H -0.014744 18 H -0.021474 19 H -0.022438 20 H -0.010544 21 H -0.008157 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310176 2 Si 1.590032 3 C -0.310304 4 C 0.018758 5 C 0.019581 12 F -0.713644 13 C -0.317208 14 C 0.022962 Electronic spatial extent (au): = 1261.4226 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1601 Y= -1.8899 Z= 0.2197 Tot= 1.9093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2432 YY= -63.3073 ZZ= -57.1683 XY= 0.9058 XZ= -0.1737 YZ= 0.5849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6630 YY= -4.4010 ZZ= 1.7380 XY= 0.9058 XZ= -0.1737 YZ= 0.5849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6168 YYY= 2.5876 ZZZ= -1.9663 XYY= 1.7658 XXY= 7.1096 XXZ= -1.6403 XZZ= -2.3499 YZZ= 6.5627 YYZ= 1.9273 XYZ= -1.0163 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.5862 YYYY= -476.9618 ZZZZ= -333.2160 XXXY= -3.1542 XXXZ= -3.0439 YYYX= -1.3642 YYYZ= 0.3016 ZZZX= 1.0678 ZZZY= -3.2735 XXYY= -232.5242 XXZZ= -211.1492 YYZZ= -123.8164 XXYZ= -2.3961 YYXZ= 1.2884 ZZXY= -1.2960 N-N= 4.865553471232D+02 E-N=-2.449413816332D+03 KE= 6.240373110829D+02 Exact polarizability: 102.755 -1.183 85.438 0.204 0.951 86.926 Approx polarizability: 131.165 -1.747 123.901 0.038 -0.095 124.107 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 -0.000000454 -0.000000504 0.000002212 2 14 -0.000007523 0.000005577 0.000011878 3 6 -0.000016814 -0.000010340 0.000002384 4 6 -0.000008118 -0.000001440 0.000000597 5 6 -0.000002318 0.000008891 -0.000006969 6 1 0.000000697 0.000000486 -0.000001445 7 1 -0.000001177 0.000000499 -0.000000589 8 1 -0.000000205 0.000000313 -0.000000640 9 1 -0.000001052 0.000000821 -0.000001176 10 1 -0.000002213 -0.000000143 -0.000000245 11 1 -0.000002100 0.000000460 0.000001439 12 9 0.000022548 0.000004050 0.000014209 13 6 -0.000002932 0.000000684 -0.000009713 14 6 0.000016197 -0.000004109 -0.000006761 15 1 -0.000001414 0.000000429 -0.000001154 16 1 0.000003107 -0.000001623 -0.000004611 17 1 0.000003930 0.000001303 0.000001249 18 1 -0.000001667 -0.000001074 -0.000001069 19 1 0.000000878 -0.000000171 -0.000000606 20 1 -0.000000009 -0.000002054 0.000001426 21 1 0.000000640 -0.000002057 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022548 RMS 0.000005745 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 486.5987214728 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000011 -0.000031 0.000052 Rot= 1.000000 -0.000020 -0.000010 -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) = -626.034463244 A.U. after 7 cycles NFock= 7 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 0.63001739D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10963 -24.64784 -10.17173 -10.17084 -10.17076 Alpha occ. eigenvalues -- -10.16100 -10.15276 -10.15255 -5.27960 -3.64040 Alpha occ. eigenvalues -- -3.63688 -3.63620 -1.16477 -0.80769 -0.76293 Alpha occ. eigenvalues -- -0.71199 -0.65124 -0.62394 -0.57002 -0.51307 Alpha occ. eigenvalues -- -0.47215 -0.46860 -0.45087 -0.43871 -0.43134 Alpha occ. eigenvalues -- -0.42216 -0.41152 -0.37842 -0.37626 -0.36812 Alpha occ. eigenvalues -- -0.35923 -0.35471 -0.34038 -0.33043 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00841 0.00791 0.01414 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04939 0.05361 0.05670 Alpha virt. eigenvalues -- 0.06874 0.07181 0.07509 0.08869 0.09006 Alpha virt. eigenvalues -- 0.09891 0.10222 0.10448 0.10895 0.12182 Alpha virt. eigenvalues -- 0.12251 0.12926 0.13103 0.13628 0.14212 Alpha virt. eigenvalues -- 0.14392 0.14941 0.15255 0.16144 0.17424 Alpha virt. eigenvalues -- 0.17601 0.18218 0.19565 0.20334 0.20784 Alpha virt. eigenvalues -- 0.21186 0.21916 0.22977 0.23761 0.24737 Alpha virt. eigenvalues -- 0.25466 0.26356 0.27778 0.28772 0.29158 Alpha virt. eigenvalues -- 0.29819 0.30380 0.31742 0.33206 0.34116 Alpha virt. eigenvalues -- 0.34240 0.34814 0.35667 0.36649 0.38195 Alpha virt. eigenvalues -- 0.38782 0.39360 0.41730 0.42023 0.43334 Alpha virt. eigenvalues -- 0.44563 0.46490 0.46954 0.47246 0.48664 Alpha virt. eigenvalues -- 0.52117 0.53049 0.53801 0.54469 0.55803 Alpha virt. eigenvalues -- 0.56763 0.57605 0.59135 0.60166 0.61158 Alpha virt. eigenvalues -- 0.62015 0.62498 0.63775 0.64073 0.65550 Alpha virt. eigenvalues -- 0.66379 0.67395 0.67778 0.70186 0.71178 Alpha virt. eigenvalues -- 0.71521 0.72964 0.73694 0.74222 0.74966 Alpha virt. eigenvalues -- 0.75097 0.75304 0.77355 0.78802 0.81025 Alpha virt. eigenvalues -- 0.82263 0.84553 0.87338 0.89117 0.90713 Alpha virt. eigenvalues -- 0.91398 0.93603 0.95354 0.96963 1.01118 Alpha virt. eigenvalues -- 1.02402 1.04573 1.05722 1.07076 1.09979 Alpha virt. eigenvalues -- 1.12119 1.14544 1.17278 1.18955 1.20848 Alpha virt. eigenvalues -- 1.23266 1.23722 1.25512 1.27673 1.29225 Alpha virt. eigenvalues -- 1.30106 1.31256 1.31623 1.34060 1.38592 Alpha virt. eigenvalues -- 1.38841 1.39740 1.39981 1.41721 1.45631 Alpha virt. eigenvalues -- 1.47304 1.48587 1.49189 1.50202 1.52314 Alpha virt. eigenvalues -- 1.58041 1.66666 1.67313 1.69514 1.70854 Alpha virt. eigenvalues -- 1.72893 1.76196 1.79940 1.81850 1.83334 Alpha virt. eigenvalues -- 1.84411 1.85639 1.86237 1.88307 1.89855 Alpha virt. eigenvalues -- 1.92637 1.94771 1.96201 1.99006 2.01778 Alpha virt. eigenvalues -- 2.04206 2.07648 2.09459 2.13575 2.14759 Alpha virt. eigenvalues -- 2.16226 2.17684 2.21140 2.22212 2.23661 Alpha virt. eigenvalues -- 2.25213 2.26059 2.26546 2.28144 2.30210 Alpha virt. eigenvalues -- 2.32140 2.33039 2.35849 2.36209 2.37941 Alpha virt. eigenvalues -- 2.40362 2.41736 2.44519 2.44942 2.46969 Alpha virt. eigenvalues -- 2.52250 2.55819 2.56853 2.61349 2.64127 Alpha virt. eigenvalues -- 2.72552 2.74236 2.74768 2.77039 2.78317 Alpha virt. eigenvalues -- 2.80606 2.81585 2.82774 2.83657 2.85143 Alpha virt. eigenvalues -- 2.86576 2.89638 2.91896 2.99944 3.02748 Alpha virt. eigenvalues -- 3.11917 3.20000 3.21989 3.23077 3.25837 Alpha virt. eigenvalues -- 3.27576 3.28615 3.32040 3.34372 3.38618 Alpha virt. eigenvalues -- 3.38834 3.41034 3.44261 3.45018 3.45808 Alpha virt. eigenvalues -- 3.49130 3.51562 3.53067 3.55037 3.55891 Alpha virt. eigenvalues -- 3.56937 3.59738 3.61079 3.62668 3.63849 Alpha virt. eigenvalues -- 3.64852 3.66596 3.68756 3.74366 3.75852 Alpha virt. eigenvalues -- 3.79428 3.81492 3.86293 3.89829 3.92630 Alpha virt. eigenvalues -- 4.18863 4.19506 4.21256 4.22513 4.23414 Alpha virt. eigenvalues -- 4.27889 4.31320 4.39654 4.41815 4.42437 Alpha virt. eigenvalues -- 4.46298 5.98016 6.39846 6.43013 6.48871 Alpha virt. eigenvalues -- 9.10148 9.10413 9.22904 9.28025 9.46736 Alpha virt. eigenvalues -- 11.54151 11.68334 11.73865 23.84950 23.89962 Alpha virt. eigenvalues -- 23.96673 23.99110 24.01636 24.05154 66.89880 Alpha virt. eigenvalues -- 141.47712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565823 0.297985 0.092971 -0.119579 0.138989 -0.027223 2 Si 0.297985 11.496577 0.258803 -0.067389 -0.130553 -0.003168 3 C 0.092971 0.258803 5.709992 0.046239 -0.023242 0.011739 4 C -0.119579 -0.067389 0.046239 5.393642 0.109648 -0.037412 5 C 0.138989 -0.130553 -0.023242 0.109648 5.465349 0.412184 6 H -0.027223 -0.003168 0.011739 -0.037412 0.412184 0.606363 7 H -0.058440 0.025320 -0.015552 -0.032893 0.417664 -0.039860 8 H -0.000707 0.023596 -0.075828 0.468468 -0.076260 -0.008190 9 H 0.013397 0.002215 -0.018005 0.386588 -0.027484 -0.000986 10 H -0.010099 -0.016249 0.392686 -0.040031 0.015319 -0.000184 11 H -0.005399 -0.024290 0.394879 -0.029380 0.016699 -0.000180 12 F 0.034441 0.308765 0.027441 -0.021064 -0.021022 -0.000085 13 C -0.043090 0.287670 -0.027588 0.029822 -0.033861 -0.001344 14 C -0.019955 -0.043673 -0.017634 0.021613 0.033637 0.000584 15 H -0.002743 0.006768 -0.002704 -0.001674 -0.000448 0.000027 16 H 0.001409 -0.002546 0.000437 0.001056 -0.000641 -0.000002 17 H -0.002135 0.006472 0.000523 -0.004273 0.000590 0.000003 18 H -0.008934 -0.022779 -0.000579 -0.000520 0.000965 -0.000000 19 H 0.001396 -0.008269 -0.013237 -0.000741 -0.000779 0.000010 20 H 0.390946 -0.046030 -0.003179 0.014660 0.005602 -0.001851 21 H 0.397561 0.019676 -0.016273 0.021327 -0.085862 -0.011232 7 8 9 10 11 12 1 C -0.058440 -0.000707 0.013397 -0.010099 -0.005399 0.034441 2 Si 0.025320 0.023596 0.002215 -0.016249 -0.024290 0.308765 3 C -0.015552 -0.075828 -0.018005 0.392686 0.394879 0.027441 4 C -0.032893 0.468468 0.386588 -0.040031 -0.029380 -0.021064 5 C 0.417664 -0.076260 -0.027484 0.015319 0.016699 -0.021022 6 H -0.039860 -0.008190 -0.000986 -0.000184 -0.000180 -0.000085 7 H 0.592602 0.007950 -0.008212 0.000920 -0.000213 -0.000997 8 H 0.007950 0.600078 -0.039820 0.007412 -0.010809 -0.000141 9 H -0.008212 -0.039820 0.604890 -0.011759 -0.000563 -0.000025 10 H 0.000920 0.007412 -0.011759 0.561404 -0.030162 -0.002443 11 H -0.000213 -0.010809 -0.000563 -0.030162 0.572523 0.000766 12 F -0.000997 -0.000141 -0.000025 -0.002443 0.000766 9.230634 13 C 0.000000 -0.000972 -0.000660 -0.003010 0.007330 -0.063441 14 C -0.000450 -0.000215 -0.000057 0.003401 -0.006293 0.014746 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000007 0.000143 0.000031 0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000405 19 H 0.000005 0.000038 -0.000004 0.000087 0.000712 0.000993 20 H -0.009010 -0.000133 -0.000195 -0.000028 0.000028 -0.001223 21 H 0.007833 0.000598 -0.000095 -0.000172 -0.000107 0.000800 13 14 15 16 17 18 1 C -0.043090 -0.019955 -0.002743 0.001409 -0.002135 -0.008934 2 Si 0.287670 -0.043673 0.006768 -0.002546 0.006472 -0.022779 3 C -0.027588 -0.017634 -0.002704 0.000437 0.000523 -0.000579 4 C 0.029822 0.021613 -0.001674 0.001056 -0.004273 -0.000520 5 C -0.033861 0.033637 -0.000448 -0.000641 0.000590 0.000965 6 H -0.001344 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000000 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.000972 -0.000215 -0.000041 -0.000009 0.000143 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003010 0.003401 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007330 -0.006293 0.000119 -0.000100 0.000879 -0.000055 12 F -0.063441 0.014746 -0.000052 -0.000152 -0.000047 -0.000405 13 C 5.909726 -0.211996 -0.056993 -0.007549 -0.063261 0.408168 14 C -0.211996 5.460637 0.426722 0.384159 0.430493 -0.037737 15 H -0.056993 0.426722 0.575558 -0.031024 -0.034851 -0.005459 16 H -0.007549 0.384159 -0.031024 0.579847 -0.031259 -0.007524 17 H -0.063261 0.430493 -0.034851 -0.031259 0.573355 0.007670 18 H 0.408168 -0.037737 -0.005459 -0.007524 0.007670 0.572348 19 H 0.393536 -0.035539 0.007519 -0.008074 -0.004809 -0.031823 20 H -0.000903 0.004188 -0.000064 -0.000002 -0.000017 0.000081 21 H 0.006300 -0.009347 0.002359 -0.000078 0.000161 0.000775 19 20 21 1 C 0.001396 0.390946 0.397561 2 Si -0.008269 -0.046030 0.019676 3 C -0.013237 -0.003179 -0.016273 4 C -0.000741 0.014660 0.021327 5 C -0.000779 0.005602 -0.085862 6 H 0.000010 -0.001851 -0.011232 7 H 0.000005 -0.009010 0.007833 8 H 0.000038 -0.000133 0.000598 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000712 0.000028 -0.000107 12 F 0.000993 -0.001223 0.000800 13 C 0.393536 -0.000903 0.006300 14 C -0.035539 0.004188 -0.009347 15 H 0.007519 -0.000064 0.002359 16 H -0.008074 -0.000002 -0.000078 17 H -0.004809 -0.000017 0.000161 18 H -0.031823 0.000081 0.000775 19 H 0.571051 -0.000090 -0.000058 20 H -0.000090 0.559582 -0.031302 21 H -0.000058 -0.031302 0.580993 Mulliken charges: 1 1 C -0.636616 2 Si 1.631098 3 C -0.721889 4 C -0.138108 5 C -0.216495 6 H 0.100807 7 H 0.113310 8 H 0.104833 9 H 0.100738 10 H 0.132984 11 H 0.113616 12 F -0.507489 13 C -0.527884 14 C -0.397284 15 H 0.117009 16 H 0.122050 17 H 0.120327 18 H 0.125833 19 H 0.128074 20 H 0.118942 21 H 0.116142 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401532 2 Si 1.631098 3 C -0.475289 4 C 0.067464 5 C -0.002378 12 F -0.507489 13 C -0.273976 14 C -0.037898 APT charges: 1 1 C -0.291464 2 Si 1.590056 3 C -0.290680 4 C 0.116017 5 C 0.116853 6 H -0.057656 7 H -0.039644 8 H -0.043277 9 H -0.053960 10 H -0.016319 11 H -0.003299 12 F -0.713602 13 C -0.273433 14 C 0.085096 15 H -0.014395 16 H -0.033122 17 H -0.014698 18 H -0.021411 19 H -0.022376 20 H -0.010532 21 H -0.008154 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310150 2 Si 1.590056 3 C -0.310298 4 C 0.018781 5 C 0.019553 12 F -0.713602 13 C -0.317220 14 C 0.022881 Electronic spatial extent (au): = 1260.9652 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1632 Y= -1.8897 Z= 0.2195 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2419 YY= -63.3067 ZZ= -57.1687 XY= 0.9016 XZ= -0.1731 YZ= 0.5843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6639 YY= -4.4009 ZZ= 1.7371 XY= 0.9016 XZ= -0.1731 YZ= 0.5843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6072 YYY= 2.5913 ZZZ= -1.9641 XYY= 1.7503 XXY= 7.1102 XXZ= -1.6392 XZZ= -2.3445 YZZ= 6.5705 YYZ= 1.9268 XYZ= -1.0155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.8930 YYYY= -477.0212 ZZZZ= -333.2194 XXXY= -3.1477 XXXZ= -3.0434 YYYX= -1.3908 YYYZ= 0.2909 ZZZX= 1.0616 ZZZY= -3.2835 XXYY= -232.3950 XXZZ= -211.0220 YYZZ= -123.8309 XXYZ= -2.4039 YYXZ= 1.2892 ZZXY= -1.2977 N-N= 4.865987214728D+02 E-N=-2.449500716018D+03 KE= 6.240376049342D+02 Exact polarizability: 102.744 -1.179 85.438 0.205 0.952 86.920 Approx polarizability: 131.158 -1.739 123.906 0.038 -0.096 124.103 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 0.000017606 0.000010949 0.000001427 2 14 0.000009371 -0.000005385 0.000012603 3 6 0.000003163 0.000002055 0.000002601 4 6 -0.000002570 -0.000006420 0.000000661 5 6 0.000010974 -0.000000477 -0.000006664 6 1 0.000001081 -0.000001151 -0.000001117 7 1 0.000001181 -0.000000941 -0.000000608 8 1 -0.000001036 0.000000417 -0.000000762 9 1 -0.000000850 -0.000000667 -0.000000941 10 1 0.000000656 0.000001925 0.000001474 11 1 0.000000059 0.000002643 -0.000000483 12 9 -0.000022937 -0.000002750 0.000014460 13 6 0.000002211 -0.000002514 -0.000010239 14 6 -0.000018795 0.000000367 -0.000005649 15 1 -0.000006060 0.000000448 -0.000001461 16 1 -0.000000188 0.000001266 -0.000005292 17 1 0.000000197 0.000000124 0.000001332 18 1 -0.000000579 -0.000000150 -0.000001432 19 1 0.000002203 0.000000291 -0.000000742 20 1 0.000002196 -0.000000248 -0.000000168 21 1 0.000002116 0.000000218 0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022937 RMS 0.000006040 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 486.5594745145 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000011 0.000031 -0.000052 Rot= 1.000000 0.000020 0.000010 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) = -626.034463201 A.U. after 6 cycles NFock= 6 Conv=0.97D-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 0.62949015D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10965 -24.64781 -10.17174 -10.17087 -10.17074 Alpha occ. eigenvalues -- -10.16099 -10.15280 -10.15255 -5.27961 -3.64042 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16474 -0.80771 -0.76290 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62393 -0.57004 -0.51305 Alpha occ. eigenvalues -- -0.47216 -0.46861 -0.45083 -0.43867 -0.43130 Alpha occ. eigenvalues -- -0.42216 -0.41154 -0.37844 -0.37624 -0.36811 Alpha occ. eigenvalues -- -0.35920 -0.35472 -0.34038 -0.33046 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01414 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04939 0.05361 0.05666 Alpha virt. eigenvalues -- 0.06875 0.07180 0.07508 0.08868 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10444 0.10901 0.12181 Alpha virt. eigenvalues -- 0.12247 0.12925 0.13108 0.13630 0.14207 Alpha virt. eigenvalues -- 0.14390 0.14940 0.15256 0.16147 0.17423 Alpha virt. eigenvalues -- 0.17591 0.18212 0.19566 0.20336 0.20772 Alpha virt. eigenvalues -- 0.21178 0.21915 0.22982 0.23771 0.24741 Alpha virt. eigenvalues -- 0.25460 0.26353 0.27777 0.28759 0.29162 Alpha virt. eigenvalues -- 0.29828 0.30374 0.31740 0.33205 0.34111 Alpha virt. eigenvalues -- 0.34237 0.34825 0.35664 0.36670 0.38199 Alpha virt. eigenvalues -- 0.38770 0.39370 0.41735 0.42022 0.43339 Alpha virt. eigenvalues -- 0.44571 0.46481 0.46948 0.47238 0.48659 Alpha virt. eigenvalues -- 0.52120 0.53030 0.53802 0.54479 0.55803 Alpha virt. eigenvalues -- 0.56756 0.57601 0.59137 0.60156 0.61176 Alpha virt. eigenvalues -- 0.62016 0.62492 0.63755 0.64068 0.65536 Alpha virt. eigenvalues -- 0.66364 0.67396 0.67777 0.70188 0.71178 Alpha virt. eigenvalues -- 0.71526 0.72964 0.73696 0.74207 0.74965 Alpha virt. eigenvalues -- 0.75105 0.75302 0.77348 0.78784 0.81015 Alpha virt. eigenvalues -- 0.82271 0.84565 0.87350 0.89132 0.90697 Alpha virt. eigenvalues -- 0.91390 0.93581 0.95338 0.96950 1.01136 Alpha virt. eigenvalues -- 1.02389 1.04577 1.05717 1.07078 1.09986 Alpha virt. eigenvalues -- 1.12120 1.14529 1.17288 1.18963 1.20865 Alpha virt. eigenvalues -- 1.23244 1.23719 1.25506 1.27676 1.29230 Alpha virt. eigenvalues -- 1.30105 1.31260 1.31615 1.34046 1.38577 Alpha virt. eigenvalues -- 1.38828 1.39741 1.39990 1.41719 1.45648 Alpha virt. eigenvalues -- 1.47305 1.48569 1.49190 1.50195 1.52291 Alpha virt. eigenvalues -- 1.58020 1.66657 1.67320 1.69520 1.70859 Alpha virt. eigenvalues -- 1.72902 1.76227 1.79936 1.81835 1.83331 Alpha virt. eigenvalues -- 1.84393 1.85636 1.86240 1.88305 1.89867 Alpha virt. eigenvalues -- 1.92614 1.94729 1.96212 1.99013 2.01771 Alpha virt. eigenvalues -- 2.04222 2.07628 2.09458 2.13567 2.14765 Alpha virt. eigenvalues -- 2.16221 2.17668 2.21130 2.22206 2.23663 Alpha virt. eigenvalues -- 2.25207 2.26037 2.26547 2.28115 2.30188 Alpha virt. eigenvalues -- 2.32143 2.33029 2.35842 2.36216 2.37924 Alpha virt. eigenvalues -- 2.40352 2.41722 2.44518 2.44932 2.46956 Alpha virt. eigenvalues -- 2.52251 2.55825 2.56853 2.61367 2.64118 Alpha virt. eigenvalues -- 2.72539 2.74233 2.74756 2.77014 2.78310 Alpha virt. eigenvalues -- 2.80600 2.81588 2.82764 2.83677 2.85113 Alpha virt. eigenvalues -- 2.86575 2.89637 2.91916 2.99955 3.02744 Alpha virt. eigenvalues -- 3.11918 3.19997 3.21982 3.23079 3.25846 Alpha virt. eigenvalues -- 3.27570 3.28646 3.31993 3.34381 3.38606 Alpha virt. eigenvalues -- 3.38825 3.41052 3.44262 3.45027 3.45808 Alpha virt. eigenvalues -- 3.49122 3.51535 3.53057 3.55022 3.55874 Alpha virt. eigenvalues -- 3.56964 3.59732 3.61069 3.62668 3.63838 Alpha virt. eigenvalues -- 3.64867 3.66607 3.68750 3.74351 3.75845 Alpha virt. eigenvalues -- 3.79427 3.81480 3.86309 3.89825 3.92631 Alpha virt. eigenvalues -- 4.18867 4.19496 4.21268 4.22519 4.23412 Alpha virt. eigenvalues -- 4.27886 4.31303 4.39663 4.41819 4.42439 Alpha virt. eigenvalues -- 4.46289 5.98010 6.39846 6.43018 6.48869 Alpha virt. eigenvalues -- 9.10150 9.10415 9.22899 9.28038 9.46731 Alpha virt. eigenvalues -- 11.54141 11.68273 11.73873 23.84948 23.89965 Alpha virt. eigenvalues -- 23.96670 23.99103 24.01635 24.05157 66.89884 Alpha virt. eigenvalues -- 141.47701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565689 0.298075 0.093187 -0.119680 0.139431 -0.027209 2 Si 0.298075 11.496070 0.258514 -0.067086 -0.130176 -0.003132 3 C 0.093187 0.258514 5.710391 0.046425 -0.023581 0.011730 4 C -0.119680 -0.067086 0.046425 5.392390 0.110395 -0.037365 5 C 0.139431 -0.130176 -0.023581 0.110395 5.463604 0.412095 6 H -0.027209 -0.003132 0.011730 -0.037365 0.412095 0.606352 7 H -0.058449 0.025300 -0.015553 -0.032972 0.417772 -0.039853 8 H -0.000848 0.023635 -0.075833 0.468355 -0.076035 -0.008178 9 H 0.013348 0.002182 -0.017993 0.386627 -0.027434 -0.000995 10 H -0.010152 -0.016138 0.392642 -0.040067 0.015326 -0.000183 11 H -0.005425 -0.024257 0.394871 -0.029354 0.016690 -0.000181 12 F 0.034457 0.308661 0.027500 -0.020933 -0.021162 -0.000085 13 C -0.042468 0.287132 -0.027811 0.030113 -0.034346 -0.001343 14 C -0.020139 -0.043192 -0.017374 0.021457 0.033791 0.000583 15 H -0.002723 0.006634 -0.002697 -0.001678 -0.000412 0.000026 16 H 0.001404 -0.002518 0.000429 0.001059 -0.000644 -0.000002 17 H -0.002170 0.006453 0.000570 -0.004291 0.000609 0.000003 18 H -0.008917 -0.022846 -0.000546 -0.000526 0.000976 -0.000000 19 H 0.001372 -0.008263 -0.013302 -0.000728 -0.000769 0.000011 20 H 0.390994 -0.046039 -0.003182 0.014640 0.005551 -0.001838 21 H 0.397614 0.019419 -0.016245 0.021346 -0.085783 -0.011242 7 8 9 10 11 12 1 C -0.058449 -0.000848 0.013348 -0.010152 -0.005425 0.034457 2 Si 0.025300 0.023635 0.002182 -0.016138 -0.024257 0.308661 3 C -0.015553 -0.075833 -0.017993 0.392642 0.394871 0.027500 4 C -0.032972 0.468355 0.386627 -0.040067 -0.029354 -0.020933 5 C 0.417772 -0.076035 -0.027434 0.015326 0.016690 -0.021162 6 H -0.039853 -0.008178 -0.000995 -0.000183 -0.000181 -0.000085 7 H 0.592624 0.007950 -0.008207 0.000924 -0.000211 -0.000991 8 H 0.007950 0.600052 -0.039815 0.007414 -0.010775 -0.000140 9 H -0.008207 -0.039815 0.604877 -0.011745 -0.000581 -0.000025 10 H 0.000924 0.007414 -0.011745 0.561397 -0.030144 -0.002427 11 H -0.000211 -0.010775 -0.000581 -0.030144 0.572441 0.000759 12 F -0.000991 -0.000140 -0.000025 -0.002427 0.000759 9.230826 13 C 0.000003 -0.000996 -0.000660 -0.003032 0.007342 -0.063683 14 C -0.000449 -0.000207 -0.000058 0.003390 -0.006295 0.014918 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000146 0.000031 -0.000000 0.000874 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000389 19 H 0.000005 0.000039 -0.000004 0.000088 0.000716 0.000981 20 H -0.009024 -0.000133 -0.000195 -0.000028 0.000028 -0.001219 21 H 0.007827 0.000596 -0.000095 -0.000172 -0.000106 0.000803 13 14 15 16 17 18 1 C -0.042468 -0.020139 -0.002723 0.001404 -0.002170 -0.008917 2 Si 0.287132 -0.043192 0.006634 -0.002518 0.006453 -0.022846 3 C -0.027811 -0.017374 -0.002697 0.000429 0.000570 -0.000546 4 C 0.030113 0.021457 -0.001678 0.001059 -0.004291 -0.000526 5 C -0.034346 0.033791 -0.000412 -0.000644 0.000609 0.000976 6 H -0.001343 0.000583 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000996 -0.000207 -0.000040 -0.000009 0.000146 0.000008 9 H -0.000660 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003032 0.003390 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007342 -0.006295 0.000118 -0.000100 0.000874 -0.000055 12 F -0.063683 0.014918 -0.000052 -0.000153 -0.000047 -0.000389 13 C 5.911808 -0.214013 -0.056894 -0.007601 -0.063270 0.408204 14 C -0.214013 5.462621 0.426761 0.384216 0.430402 -0.037784 15 H -0.056894 0.426761 0.575470 -0.031031 -0.034845 -0.005496 16 H -0.007601 0.384216 -0.031031 0.579880 -0.031279 -0.007494 17 H -0.063270 0.430402 -0.034845 -0.031279 0.573478 0.007675 18 H 0.408204 -0.037784 -0.005496 -0.007494 0.007675 0.572323 19 H 0.393481 -0.035500 0.007519 -0.008124 -0.004771 -0.031816 20 H -0.000889 0.004162 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006409 -0.009333 0.002316 -0.000077 0.000161 0.000771 19 20 21 1 C 0.001372 0.390994 0.397614 2 Si -0.008263 -0.046039 0.019419 3 C -0.013302 -0.003182 -0.016245 4 C -0.000728 0.014640 0.021346 5 C -0.000769 0.005551 -0.085783 6 H 0.000011 -0.001838 -0.011242 7 H 0.000005 -0.009024 0.007827 8 H 0.000039 -0.000133 0.000596 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000716 0.000028 -0.000106 12 F 0.000981 -0.001219 0.000803 13 C 0.393481 -0.000889 0.006409 14 C -0.035500 0.004162 -0.009333 15 H 0.007519 -0.000064 0.002316 16 H -0.008124 -0.000002 -0.000077 17 H -0.004771 -0.000017 0.000161 18 H -0.031816 0.000079 0.000771 19 H 0.571050 -0.000090 -0.000058 20 H -0.000090 0.559573 -0.031300 21 H -0.000058 -0.031300 0.580858 Mulliken charges: 1 1 C -0.637393 2 Si 1.631575 3 C -0.722140 4 C -0.138126 5 C -0.215898 6 H 0.100805 7 H 0.113280 8 H 0.104816 9 H 0.100737 10 H 0.132985 11 H 0.113644 12 F -0.507597 13 C -0.527487 14 C -0.397953 15 H 0.117112 16 H 0.122045 17 H 0.120282 18 H 0.125865 19 H 0.128163 20 H 0.118995 21 H 0.116292 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402106 2 Si 1.631575 3 C -0.475511 4 C 0.067427 5 C -0.001814 12 F -0.507597 13 C -0.273459 14 C -0.038514 APT charges: 1 1 C -0.291399 2 Si 1.590031 3 C -0.290737 4 C 0.115986 5 C 0.116839 6 H -0.057639 7 H -0.039652 8 H -0.043257 9 H -0.053959 10 H -0.016326 11 H -0.003331 12 F -0.713637 13 C -0.273283 14 C 0.085315 15 H -0.014456 16 H -0.033150 17 H -0.014743 18 H -0.021440 19 H -0.022480 20 H -0.010556 21 H -0.008125 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310080 2 Si 1.590031 3 C -0.310394 4 C 0.018769 5 C 0.019549 12 F -0.713637 13 C -0.317203 14 C 0.022965 Electronic spatial extent (au): = 1261.4012 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1599 Y= -1.8899 Z= 0.2198 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2425 YY= -63.3081 ZZ= -57.1679 XY= 0.9055 XZ= -0.1730 YZ= 0.5823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6636 YY= -4.4019 ZZ= 1.7383 XY= 0.9055 XZ= -0.1730 YZ= 0.5823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6156 YYY= 2.5894 ZZZ= -1.9423 XYY= 1.7657 XXY= 7.1070 XXZ= -1.6385 XZZ= -2.3475 YZZ= 6.5640 YYZ= 1.9298 XYZ= -1.0164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.5980 YYYY= -477.0327 ZZZZ= -333.1113 XXXY= -3.1999 XXXZ= -3.1357 YYYX= -1.4013 YYYZ= 0.1852 ZZZX= 0.9289 ZZZY= -3.4113 XXYY= -232.5327 XXZZ= -211.1301 YYZZ= -123.8101 XXYZ= -2.4156 YYXZ= 1.2433 ZZXY= -1.3115 N-N= 4.865594745145D+02 E-N=-2.449422020663D+03 KE= 6.240373104283D+02 Exact polarizability: 102.757 -1.180 85.441 0.219 0.959 86.921 Approx polarizability: 131.167 -1.745 123.903 0.051 -0.087 124.104 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 -0.000017441 -0.000013611 0.000000133 2 14 -0.000009535 0.000005585 -0.000010774 3 6 -0.000003259 0.000000749 -0.000002330 4 6 0.000002559 0.000007647 -0.000001826 5 6 -0.000011045 -0.000000971 0.000006478 6 1 -0.000000964 -0.000001481 -0.000000093 7 1 -0.000001176 -0.000000145 0.000002376 8 1 0.000001091 0.000000528 -0.000002549 9 1 0.000000423 0.000002965 -0.000000605 10 1 -0.000000842 0.000001840 0.000000230 11 1 -0.000000155 0.000001475 -0.000000267 12 9 0.000023171 0.000003051 -0.000009415 13 6 -0.000002814 0.000003138 0.000011732 14 6 0.000018226 -0.000002965 0.000004682 15 1 0.000004341 -0.000000797 -0.000004693 16 1 0.000003601 -0.000001115 0.000002874 17 1 -0.000001726 0.000002327 -0.000001902 18 1 0.000001158 -0.000001701 0.000002768 19 1 -0.000001829 0.000001042 0.000003308 20 1 -0.000002162 -0.000004249 0.000002048 21 1 -0.000001621 -0.000003311 -0.000002174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023171 RMS 0.000006059 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 486.5727523240 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000011 -0.000010 0.000022 Rot= 1.000000 -0.000030 0.000011 -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) = -626.034463105 A.U. after 7 cycles NFock= 7 Conv=0.24D-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 0.63064070D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17172 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15281 -10.15253 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80768 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65126 -0.62394 -0.57002 -0.51306 Alpha occ. eigenvalues -- -0.47215 -0.46860 -0.45084 -0.43870 -0.43132 Alpha occ. eigenvalues -- -0.42216 -0.41153 -0.37844 -0.37625 -0.36812 Alpha occ. eigenvalues -- -0.35921 -0.35471 -0.34039 -0.33041 -0.28895 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03856 0.04259 0.04939 0.05360 0.05667 Alpha virt. eigenvalues -- 0.06875 0.07180 0.07509 0.08868 0.09006 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10448 0.10901 0.12178 Alpha virt. eigenvalues -- 0.12251 0.12925 0.13101 0.13628 0.14210 Alpha virt. eigenvalues -- 0.14389 0.14940 0.15257 0.16146 0.17421 Alpha virt. eigenvalues -- 0.17592 0.18218 0.19565 0.20345 0.20776 Alpha virt. eigenvalues -- 0.21181 0.21915 0.22980 0.23770 0.24739 Alpha virt. eigenvalues -- 0.25463 0.26356 0.27784 0.28759 0.29162 Alpha virt. eigenvalues -- 0.29821 0.30379 0.31739 0.33209 0.34111 Alpha virt. eigenvalues -- 0.34234 0.34824 0.35664 0.36657 0.38195 Alpha virt. eigenvalues -- 0.38776 0.39362 0.41735 0.42017 0.43343 Alpha virt. eigenvalues -- 0.44571 0.46479 0.46948 0.47245 0.48661 Alpha virt. eigenvalues -- 0.52113 0.53028 0.53793 0.54481 0.55801 Alpha virt. eigenvalues -- 0.56754 0.57600 0.59145 0.60153 0.61154 Alpha virt. eigenvalues -- 0.62027 0.62489 0.63764 0.64071 0.65541 Alpha virt. eigenvalues -- 0.66380 0.67398 0.67779 0.70184 0.71181 Alpha virt. eigenvalues -- 0.71522 0.72956 0.73691 0.74218 0.74955 Alpha virt. eigenvalues -- 0.75098 0.75304 0.77346 0.78801 0.81018 Alpha virt. eigenvalues -- 0.82263 0.84556 0.87346 0.89133 0.90709 Alpha virt. eigenvalues -- 0.91388 0.93596 0.95358 0.96969 1.01126 Alpha virt. eigenvalues -- 1.02395 1.04573 1.05696 1.07074 1.09972 Alpha virt. eigenvalues -- 1.12122 1.14532 1.17280 1.18970 1.20850 Alpha virt. eigenvalues -- 1.23243 1.23715 1.25510 1.27674 1.29223 Alpha virt. eigenvalues -- 1.30114 1.31255 1.31620 1.34069 1.38595 Alpha virt. eigenvalues -- 1.38836 1.39744 1.39983 1.41718 1.45642 Alpha virt. eigenvalues -- 1.47312 1.48559 1.49188 1.50194 1.52309 Alpha virt. eigenvalues -- 1.58030 1.66669 1.67306 1.69522 1.70834 Alpha virt. eigenvalues -- 1.72895 1.76206 1.79939 1.81847 1.83336 Alpha virt. eigenvalues -- 1.84395 1.85640 1.86248 1.88302 1.89851 Alpha virt. eigenvalues -- 1.92617 1.94734 1.96214 1.99014 2.01767 Alpha virt. eigenvalues -- 2.04206 2.07653 2.09455 2.13573 2.14765 Alpha virt. eigenvalues -- 2.16213 2.17680 2.21130 2.22214 2.23655 Alpha virt. eigenvalues -- 2.25210 2.26045 2.26538 2.28137 2.30200 Alpha virt. eigenvalues -- 2.32151 2.33031 2.35839 2.36217 2.37933 Alpha virt. eigenvalues -- 2.40361 2.41734 2.44521 2.44915 2.46949 Alpha virt. eigenvalues -- 2.52231 2.55808 2.56852 2.61353 2.64119 Alpha virt. eigenvalues -- 2.72546 2.74241 2.74772 2.77018 2.78311 Alpha virt. eigenvalues -- 2.80608 2.81586 2.82770 2.83671 2.85117 Alpha virt. eigenvalues -- 2.86575 2.89631 2.91905 2.99941 3.02746 Alpha virt. eigenvalues -- 3.11917 3.19990 3.21967 3.23081 3.25868 Alpha virt. eigenvalues -- 3.27533 3.28612 3.31996 3.34374 3.38602 Alpha virt. eigenvalues -- 3.38829 3.41066 3.44255 3.44997 3.45797 Alpha virt. eigenvalues -- 3.49133 3.51533 3.53057 3.55050 3.55894 Alpha virt. eigenvalues -- 3.56944 3.59744 3.61081 3.62674 3.63828 Alpha virt. eigenvalues -- 3.64858 3.66604 3.68749 3.74358 3.75845 Alpha virt. eigenvalues -- 3.79433 3.81512 3.86290 3.89837 3.92622 Alpha virt. eigenvalues -- 4.18859 4.19495 4.21258 4.22515 4.23417 Alpha virt. eigenvalues -- 4.27894 4.31322 4.39649 4.41812 4.42438 Alpha virt. eigenvalues -- 4.46303 5.98012 6.39847 6.43013 6.48869 Alpha virt. eigenvalues -- 9.10149 9.10413 9.22899 9.28029 9.46732 Alpha virt. eigenvalues -- 11.54145 11.68298 11.73866 23.84950 23.89962 Alpha virt. eigenvalues -- 23.96673 23.99111 24.01635 24.05143 66.89881 Alpha virt. eigenvalues -- 141.47704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565414 0.298141 0.092745 -0.119180 0.139095 -0.027266 2 Si 0.298141 11.496196 0.258775 -0.067506 -0.130257 -0.003126 3 C 0.092745 0.258775 5.710299 0.046192 -0.023287 0.011703 4 C -0.119180 -0.067506 0.046192 5.393423 0.109608 -0.037385 5 C 0.139095 -0.130257 -0.023287 0.109608 5.465225 0.412188 6 H -0.027266 -0.003126 0.011703 -0.037385 0.412188 0.606368 7 H -0.058379 0.025289 -0.015489 -0.032936 0.417586 -0.039859 8 H -0.000737 0.023580 -0.075710 0.468332 -0.076211 -0.008201 9 H 0.013360 0.002224 -0.018048 0.386618 -0.027448 -0.000982 10 H -0.010127 -0.016198 0.392732 -0.040126 0.015348 -0.000183 11 H -0.005405 -0.024225 0.394788 -0.029333 0.016679 -0.000180 12 F 0.034447 0.308711 0.027335 -0.020967 -0.021012 -0.000085 13 C -0.042949 0.287146 -0.027210 0.029953 -0.034191 -0.001341 14 C -0.019950 -0.043396 -0.017623 0.021548 0.033719 0.000579 15 H -0.002762 0.006644 -0.002675 -0.001701 -0.000408 0.000026 16 H 0.001409 -0.002550 0.000435 0.001061 -0.000642 -0.000002 17 H -0.002165 0.006564 0.000562 -0.004306 0.000598 0.000003 18 H -0.008932 -0.022856 -0.000567 -0.000520 0.000986 -0.000000 19 H 0.001371 -0.008153 -0.013269 -0.000753 -0.000778 0.000011 20 H 0.390980 -0.046032 -0.003167 0.014622 0.005573 -0.001842 21 H 0.397690 0.019486 -0.016248 0.021347 -0.085928 -0.011237 7 8 9 10 11 12 1 C -0.058379 -0.000737 0.013360 -0.010127 -0.005405 0.034447 2 Si 0.025289 0.023580 0.002224 -0.016198 -0.024225 0.308711 3 C -0.015489 -0.075710 -0.018048 0.392732 0.394788 0.027335 4 C -0.032936 0.468332 0.386618 -0.040126 -0.029333 -0.020967 5 C 0.417586 -0.076211 -0.027448 0.015348 0.016679 -0.021012 6 H -0.039859 -0.008201 -0.000982 -0.000183 -0.000180 -0.000085 7 H 0.592670 0.007953 -0.008226 0.000920 -0.000213 -0.000993 8 H 0.007953 0.600130 -0.039818 0.007414 -0.010812 -0.000141 9 H -0.008226 -0.039818 0.604909 -0.011759 -0.000564 -0.000026 10 H 0.000920 0.007414 -0.011759 0.561394 -0.030154 -0.002443 11 H -0.000213 -0.010812 -0.000564 -0.030154 0.572536 0.000763 12 F -0.000993 -0.000141 -0.000026 -0.002443 0.000763 9.230725 13 C 0.000002 -0.000978 -0.000656 -0.003032 0.007346 -0.063526 14 C -0.000450 -0.000215 -0.000062 0.003393 -0.006321 0.014816 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000147 0.000031 -0.000000 0.000882 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000407 19 H 0.000005 0.000039 -0.000004 0.000088 0.000714 0.000998 20 H -0.009024 -0.000134 -0.000195 -0.000028 0.000028 -0.001205 21 H 0.007832 0.000602 -0.000095 -0.000172 -0.000106 0.000796 13 14 15 16 17 18 1 C -0.042949 -0.019950 -0.002762 0.001409 -0.002165 -0.008932 2 Si 0.287146 -0.043396 0.006644 -0.002550 0.006564 -0.022856 3 C -0.027210 -0.017623 -0.002675 0.000435 0.000562 -0.000567 4 C 0.029953 0.021548 -0.001701 0.001061 -0.004306 -0.000520 5 C -0.034191 0.033719 -0.000408 -0.000642 0.000598 0.000986 6 H -0.001341 0.000579 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000450 0.000005 0.000000 0.000006 0.000010 8 H -0.000978 -0.000215 -0.000039 -0.000010 0.000147 0.000008 9 H -0.000656 -0.000062 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003032 0.003393 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007346 -0.006321 0.000118 -0.000101 0.000882 -0.000055 12 F -0.063526 0.014816 -0.000052 -0.000153 -0.000047 -0.000407 13 C 5.910475 -0.212649 -0.056721 -0.007601 -0.063523 0.408211 14 C -0.212649 5.461318 0.426646 0.384231 0.430540 -0.037705 15 H -0.056721 0.426646 0.575424 -0.031014 -0.034846 -0.005538 16 H -0.007601 0.384231 -0.031014 0.579859 -0.031283 -0.007448 17 H -0.063523 0.430540 -0.034846 -0.031283 0.573487 0.007675 18 H 0.408211 -0.037705 -0.005538 -0.007448 0.007675 0.572321 19 H 0.393448 -0.035578 0.007516 -0.008159 -0.004729 -0.031819 20 H -0.000886 0.004171 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006365 -0.009317 0.002329 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001371 0.390980 0.397690 2 Si -0.008153 -0.046032 0.019486 3 C -0.013269 -0.003167 -0.016248 4 C -0.000753 0.014622 0.021347 5 C -0.000778 0.005573 -0.085928 6 H 0.000011 -0.001842 -0.011237 7 H 0.000005 -0.009024 0.007832 8 H 0.000039 -0.000134 0.000602 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000998 -0.001205 0.000796 13 C 0.393448 -0.000886 0.006365 14 C -0.035578 0.004171 -0.009317 15 H 0.007516 -0.000063 0.002329 16 H -0.008159 -0.000002 -0.000077 17 H -0.004729 -0.000017 0.000161 18 H -0.031819 0.000081 0.000773 19 H 0.571068 -0.000090 -0.000058 20 H -0.000090 0.559569 -0.031299 21 H -0.000058 -0.031299 0.580907 Mulliken charges: 1 1 C -0.636799 2 Si 1.631543 3 C -0.722274 4 C -0.137990 5 C -0.216446 6 H 0.100814 7 H 0.113289 8 H 0.104803 9 H 0.100735 10 H 0.133011 11 H 0.113615 12 F -0.507536 13 C -0.527685 14 C -0.397692 15 H 0.117141 16 H 0.122044 17 H 0.120259 18 H 0.125826 19 H 0.128133 20 H 0.118961 21 H 0.116249 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401589 2 Si 1.631543 3 C -0.475648 4 C 0.067548 5 C -0.002343 12 F -0.507536 13 C -0.273726 14 C -0.038248 APT charges: 1 1 C -0.291461 2 Si 1.590050 3 C -0.290714 4 C 0.116042 5 C 0.116881 6 H -0.057647 7 H -0.039668 8 H -0.043286 9 H -0.053956 10 H -0.016339 11 H -0.003292 12 F -0.713639 13 C -0.273357 14 C 0.085196 15 H -0.014434 16 H -0.033138 17 H -0.014721 18 H -0.021402 19 H -0.022437 20 H -0.010513 21 H -0.008166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310140 2 Si 1.590050 3 C -0.310345 4 C 0.018799 5 C 0.019566 12 F -0.713639 13 C -0.317195 14 C 0.022903 Electronic spatial extent (au): = 1261.2191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1614 Y= -1.8894 Z= 0.2220 Tot= 1.9093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2430 YY= -63.3066 ZZ= -57.1687 XY= 0.9044 XZ= -0.1731 YZ= 0.5868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6631 YY= -4.4005 ZZ= 1.7374 XY= 0.9044 XZ= -0.1731 YZ= 0.5868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6142 YYY= 2.5916 ZZZ= -1.9536 XYY= 1.7583 XXY= 7.1103 XXZ= -1.6477 XZZ= -2.3465 YZZ= 6.5677 YYZ= 1.9344 XYZ= -1.0161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2762 YYYY= -476.9846 ZZZZ= -333.2121 XXXY= -3.1210 XXXZ= -3.0315 YYYX= -1.3601 YYYZ= 0.2927 ZZZX= 0.9929 ZZZY= -3.3099 XXYY= -232.4635 XXZZ= -211.0958 YYZZ= -123.8287 XXYZ= -2.3888 YYXZ= 1.2668 ZZXY= -1.2890 N-N= 4.865727523240D+02 E-N=-2.449448728605D+03 KE= 6.240374012298D+02 Exact polarizability: 102.750 -1.182 85.437 0.211 0.950 86.924 Approx polarizability: 131.160 -1.743 123.902 0.043 -0.099 124.106 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 -0.000000167 0.000010828 -0.000005571 2 14 0.000002145 -0.000008243 -0.000027622 3 6 0.000007020 -0.000006610 -0.000006186 4 6 -0.000011596 -0.000013667 0.000012736 5 6 -0.000000059 0.000019183 -0.000010229 6 1 0.000001476 0.000002715 -0.000001031 7 1 -0.000001608 0.000001291 -0.000002576 8 1 -0.000002894 0.000000879 0.000001933 9 1 -0.000001695 -0.000003270 0.000000748 10 1 0.000002008 0.000000183 0.000000332 11 1 0.000000360 0.000001511 -0.000000935 12 9 0.000008512 0.000003580 0.000063917 13 6 -0.000000071 -0.000005059 -0.000027299 14 6 -0.000004709 -0.000005070 0.000006315 15 1 0.000007917 -0.000000973 -0.000009248 16 1 0.000004440 0.000001743 0.000011684 17 1 -0.000012350 0.000001833 -0.000002390 18 1 0.000000250 0.000000328 -0.000002307 19 1 0.000000027 -0.000001013 -0.000001975 20 1 -0.000000621 0.000000311 -0.000000823 21 1 0.000001614 -0.000000477 0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063917 RMS 0.000011013 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 486.5853781475 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000011 0.000010 -0.000022 Rot= 1.000000 0.000030 -0.000011 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) = -626.034463052 A.U. after 7 cycles NFock= 7 Conv=0.24D-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 0.62887152D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.29D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17174 -10.17085 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15275 -10.15258 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80772 -0.76292 Alpha occ. eigenvalues -- -0.71198 -0.65123 -0.62393 -0.57005 -0.51307 Alpha occ. eigenvalues -- -0.47216 -0.46861 -0.45085 -0.43868 -0.43132 Alpha occ. eigenvalues -- -0.42216 -0.41152 -0.37842 -0.37625 -0.36812 Alpha occ. eigenvalues -- -0.35922 -0.35473 -0.34037 -0.33047 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01414 0.01735 0.02558 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04939 0.05362 0.05668 Alpha virt. eigenvalues -- 0.06874 0.07181 0.07508 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10222 0.10445 0.10895 0.12185 Alpha virt. eigenvalues -- 0.12248 0.12925 0.13110 0.13631 0.14209 Alpha virt. eigenvalues -- 0.14392 0.14941 0.15253 0.16145 0.17426 Alpha virt. eigenvalues -- 0.17600 0.18213 0.19566 0.20324 0.20780 Alpha virt. eigenvalues -- 0.21183 0.21916 0.22979 0.23761 0.24738 Alpha virt. eigenvalues -- 0.25463 0.26353 0.27772 0.28772 0.29158 Alpha virt. eigenvalues -- 0.29825 0.30375 0.31744 0.33202 0.34116 Alpha virt. eigenvalues -- 0.34243 0.34815 0.35667 0.36662 0.38199 Alpha virt. eigenvalues -- 0.38776 0.39368 0.41729 0.42029 0.43331 Alpha virt. eigenvalues -- 0.44563 0.46492 0.46954 0.47238 0.48661 Alpha virt. eigenvalues -- 0.52124 0.53051 0.53811 0.54466 0.55805 Alpha virt. eigenvalues -- 0.56764 0.57606 0.59127 0.60169 0.61180 Alpha virt. eigenvalues -- 0.62004 0.62501 0.63766 0.64070 0.65545 Alpha virt. eigenvalues -- 0.66363 0.67393 0.67776 0.70191 0.71175 Alpha virt. eigenvalues -- 0.71525 0.72972 0.73699 0.74211 0.74975 Alpha virt. eigenvalues -- 0.75104 0.75302 0.77357 0.78784 0.81023 Alpha virt. eigenvalues -- 0.82271 0.84561 0.87342 0.89116 0.90701 Alpha virt. eigenvalues -- 0.91400 0.93588 0.95334 0.96944 1.01128 Alpha virt. eigenvalues -- 1.02396 1.04577 1.05742 1.07080 1.09992 Alpha virt. eigenvalues -- 1.12117 1.14541 1.17287 1.18948 1.20863 Alpha virt. eigenvalues -- 1.23268 1.23726 1.25507 1.27675 1.29231 Alpha virt. eigenvalues -- 1.30098 1.31262 1.31617 1.34037 1.38574 Alpha virt. eigenvalues -- 1.38832 1.39738 1.39988 1.41723 1.45637 Alpha virt. eigenvalues -- 1.47297 1.48596 1.49191 1.50203 1.52296 Alpha virt. eigenvalues -- 1.58031 1.66654 1.67327 1.69511 1.70879 Alpha virt. eigenvalues -- 1.72900 1.76217 1.79936 1.81838 1.83328 Alpha virt. eigenvalues -- 1.84409 1.85636 1.86229 1.88309 1.89871 Alpha virt. eigenvalues -- 1.92634 1.94766 1.96199 1.99005 2.01781 Alpha virt. eigenvalues -- 2.04222 2.07624 2.09461 2.13569 2.14760 Alpha virt. eigenvalues -- 2.16234 2.17672 2.21140 2.22204 2.23670 Alpha virt. eigenvalues -- 2.25209 2.26051 2.26555 2.28122 2.30198 Alpha virt. eigenvalues -- 2.32133 2.33037 2.35852 2.36208 2.37930 Alpha virt. eigenvalues -- 2.40353 2.41724 2.44516 2.44958 2.46975 Alpha virt. eigenvalues -- 2.52270 2.55836 2.56855 2.61362 2.64126 Alpha virt. eigenvalues -- 2.72546 2.74228 2.74752 2.77034 2.78316 Alpha virt. eigenvalues -- 2.80598 2.81587 2.82768 2.83663 2.85139 Alpha virt. eigenvalues -- 2.86576 2.89644 2.91907 2.99958 3.02747 Alpha virt. eigenvalues -- 3.11917 3.20006 3.22003 3.23074 3.25815 Alpha virt. eigenvalues -- 3.27613 3.28649 3.32036 3.34379 3.38622 Alpha virt. eigenvalues -- 3.38830 3.41020 3.44268 3.45048 3.45820 Alpha virt. eigenvalues -- 3.49119 3.51564 3.53067 3.55009 3.55872 Alpha virt. eigenvalues -- 3.56957 3.59726 3.61067 3.62662 3.63859 Alpha virt. eigenvalues -- 3.64861 3.66600 3.68758 3.74359 3.75852 Alpha virt. eigenvalues -- 3.79422 3.81461 3.86312 3.89817 3.92638 Alpha virt. eigenvalues -- 4.18870 4.19506 4.21266 4.22514 4.23411 Alpha virt. eigenvalues -- 4.27881 4.31300 4.39668 4.41822 4.42438 Alpha virt. eigenvalues -- 4.46284 5.98014 6.39846 6.43018 6.48872 Alpha virt. eigenvalues -- 9.10148 9.10415 9.22904 9.28034 9.46735 Alpha virt. eigenvalues -- 11.54147 11.68309 11.73872 23.84948 23.89965 Alpha virt. eigenvalues -- 23.96670 23.99103 24.01635 24.05169 66.89883 Alpha virt. eigenvalues -- 141.47710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566098 0.297922 0.093411 -0.120080 0.139327 -0.027165 2 Si 0.297922 11.496451 0.258541 -0.066966 -0.130473 -0.003173 3 C 0.093411 0.258541 5.710086 0.046470 -0.023536 0.011766 4 C -0.120080 -0.066966 0.046470 5.392605 0.110439 -0.037391 5 C 0.139327 -0.130473 -0.023536 0.110439 5.463723 0.412092 6 H -0.027165 -0.003173 0.011766 -0.037391 0.412092 0.606348 7 H -0.058510 0.025332 -0.015616 -0.032929 0.417850 -0.039853 8 H -0.000818 0.023651 -0.075952 0.468491 -0.076084 -0.008167 9 H 0.013385 0.002172 -0.017951 0.386597 -0.027471 -0.000998 10 H -0.010124 -0.016189 0.392596 -0.039972 0.015297 -0.000183 11 H -0.005418 -0.024322 0.394963 -0.029401 0.016710 -0.000181 12 F 0.034450 0.308716 0.027605 -0.021029 -0.021172 -0.000085 13 C -0.042608 0.287649 -0.028186 0.029980 -0.034014 -0.001346 14 C -0.020144 -0.043465 -0.017386 0.021523 0.033707 0.000588 15 H -0.002704 0.006758 -0.002726 -0.001651 -0.000452 0.000027 16 H 0.001405 -0.002514 0.000431 0.001054 -0.000643 -0.000002 17 H -0.002140 0.006361 0.000531 -0.004258 0.000600 0.000003 18 H -0.008918 -0.022769 -0.000558 -0.000526 0.000954 -0.000000 19 H 0.001398 -0.008378 -0.013271 -0.000716 -0.000770 0.000010 20 H 0.390960 -0.046037 -0.003194 0.014678 0.005579 -0.001848 21 H 0.397485 0.019608 -0.016270 0.021325 -0.085717 -0.011237 7 8 9 10 11 12 1 C -0.058510 -0.000818 0.013385 -0.010124 -0.005418 0.034450 2 Si 0.025332 0.023651 0.002172 -0.016189 -0.024322 0.308716 3 C -0.015616 -0.075952 -0.017951 0.392596 0.394963 0.027605 4 C -0.032929 0.468491 0.386597 -0.039972 -0.029401 -0.021029 5 C 0.417850 -0.076084 -0.027471 0.015297 0.016710 -0.021172 6 H -0.039853 -0.008167 -0.000998 -0.000183 -0.000181 -0.000085 7 H 0.592555 0.007948 -0.008193 0.000924 -0.000211 -0.000996 8 H 0.007948 0.599999 -0.039817 0.007413 -0.010773 -0.000141 9 H -0.008193 -0.039817 0.604858 -0.011745 -0.000580 -0.000025 10 H 0.000924 0.007413 -0.011745 0.561408 -0.030151 -0.002428 11 H -0.000211 -0.010773 -0.000580 -0.030151 0.572428 0.000761 12 F -0.000996 -0.000141 -0.000025 -0.002428 0.000761 9.230735 13 C 0.000002 -0.000990 -0.000664 -0.003011 0.007325 -0.063597 14 C -0.000449 -0.000206 -0.000053 0.003398 -0.006267 0.014847 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000143 0.000030 -0.000000 0.000871 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000386 19 H 0.000005 0.000038 -0.000004 0.000087 0.000715 0.000976 20 H -0.009010 -0.000132 -0.000196 -0.000028 0.000028 -0.001237 21 H 0.007828 0.000592 -0.000094 -0.000172 -0.000106 0.000807 13 14 15 16 17 18 1 C -0.042608 -0.020144 -0.002704 0.001405 -0.002140 -0.008918 2 Si 0.287649 -0.043465 0.006758 -0.002514 0.006361 -0.022769 3 C -0.028186 -0.017386 -0.002726 0.000431 0.000531 -0.000558 4 C 0.029980 0.021523 -0.001651 0.001054 -0.004258 -0.000526 5 C -0.034014 0.033707 -0.000452 -0.000643 0.000600 0.000954 6 H -0.001346 0.000588 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000990 -0.000206 -0.000041 -0.000009 0.000143 0.000008 9 H -0.000664 -0.000053 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003011 0.003398 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007325 -0.006267 0.000119 -0.000100 0.000871 -0.000055 12 F -0.063597 0.014847 -0.000052 -0.000153 -0.000047 -0.000386 13 C 5.911055 -0.213355 -0.057169 -0.007549 -0.063009 0.408160 14 C -0.213355 5.461938 0.426836 0.384144 0.430354 -0.037815 15 H -0.057169 0.426836 0.575605 -0.031041 -0.034849 -0.005418 16 H -0.007549 0.384144 -0.031041 0.579868 -0.031255 -0.007570 17 H -0.063009 0.430354 -0.034849 -0.031255 0.573345 0.007670 18 H 0.408160 -0.037815 -0.005418 -0.007570 0.007670 0.572351 19 H 0.393569 -0.035462 0.007522 -0.008039 -0.004850 -0.031819 20 H -0.000906 0.004179 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006344 -0.009362 0.002346 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001398 0.390960 0.397485 2 Si -0.008378 -0.046037 0.019608 3 C -0.013271 -0.003194 -0.016270 4 C -0.000716 0.014678 0.021325 5 C -0.000770 0.005579 -0.085717 6 H 0.000010 -0.001848 -0.011237 7 H 0.000005 -0.009010 0.007828 8 H 0.000038 -0.000132 0.000592 9 H -0.000004 -0.000196 -0.000094 10 H 0.000087 -0.000028 -0.000172 11 H 0.000715 0.000028 -0.000106 12 F 0.000976 -0.001237 0.000807 13 C 0.393569 -0.000906 0.006344 14 C -0.035462 0.004179 -0.009362 15 H 0.007522 -0.000064 0.002346 16 H -0.008039 -0.000002 -0.000077 17 H -0.004850 -0.000017 0.000161 18 H -0.031819 0.000079 0.000773 19 H 0.571033 -0.000090 -0.000058 20 H -0.000090 0.559586 -0.031304 21 H -0.000058 -0.031304 0.580943 Mulliken charges: 1 1 C -0.637210 2 Si 1.631128 3 C -0.721754 4 C -0.138245 5 C -0.215946 6 H 0.100797 7 H 0.113300 8 H 0.104846 9 H 0.100740 10 H 0.132958 11 H 0.113645 12 F -0.507550 13 C -0.527682 14 C -0.397549 15 H 0.116981 16 H 0.122052 17 H 0.120351 18 H 0.125872 19 H 0.128104 20 H 0.118976 21 H 0.116186 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402049 2 Si 1.631128 3 C -0.475150 4 C 0.067342 5 C -0.001848 12 F -0.507550 13 C -0.273707 14 C -0.038165 APT charges: 1 1 C -0.291403 2 Si 1.590037 3 C -0.290702 4 C 0.115962 5 C 0.116812 6 H -0.057649 7 H -0.039628 8 H -0.043248 9 H -0.053963 10 H -0.016307 11 H -0.003338 12 F -0.713600 13 C -0.273364 14 C 0.085221 15 H -0.014419 16 H -0.033135 17 H -0.014722 18 H -0.021448 19 H -0.022419 20 H -0.010575 21 H -0.008113 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310091 2 Si 1.590037 3 C -0.310347 4 C 0.018751 5 C 0.019535 12 F -0.713600 13 C -0.317230 14 C 0.022945 Electronic spatial extent (au): = 1261.1474 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1617 Y= -1.8902 Z= 0.2173 Tot= 1.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2414 YY= -63.3082 ZZ= -57.1679 XY= 0.9028 XZ= -0.1729 YZ= 0.5798 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6644 YY= -4.4024 ZZ= 1.7380 XY= 0.9028 XZ= -0.1729 YZ= 0.5798 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6086 YYY= 2.5894 ZZZ= -1.9527 XYY= 1.7578 XXY= 7.1069 XXZ= -1.6300 XZZ= -2.3455 YZZ= 6.5669 YYZ= 1.9222 XYZ= -1.0159 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2156 YYYY= -477.0703 ZZZZ= -333.1189 XXXY= -3.2268 XXXZ= -3.1474 YYYX= -1.4325 YYYZ= 0.1834 ZZZX= 0.9975 ZZZY= -3.3849 XXYY= -232.4646 XXZZ= -211.0562 YYZZ= -123.8124 XXYZ= -2.4305 YYXZ= 1.2658 ZZXY= -1.3202 N-N= 4.865853781475D+02 E-N=-2.449473849718D+03 KE= 6.240374857384D+02 Exact polarizability: 102.751 -1.177 85.442 0.212 0.960 86.918 Approx polarizability: 131.166 -1.741 123.907 0.046 -0.085 124.101 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 0.000000439 -0.000013459 0.000006955 2 14 -0.000002222 0.000008655 0.000029231 3 6 -0.000006944 0.000009424 0.000006454 4 6 0.000011714 0.000014655 -0.000013943 5 6 0.000000451 -0.000020587 0.000009978 6 1 -0.000001623 -0.000005089 -0.000000454 7 1 0.000001491 -0.000002701 0.000004413 8 1 0.000003058 0.000000385 -0.000005377 9 1 0.000001070 0.000005606 -0.000002121 10 1 -0.000002266 0.000003455 0.000001494 11 1 -0.000000514 0.000002560 0.000000132 12 9 -0.000008375 -0.000003459 -0.000058897 13 6 -0.000000423 0.000005634 0.000028414 14 6 0.000002434 -0.000001460 -0.000007824 15 1 -0.000011307 0.000000821 -0.000000054 16 1 0.000004719 -0.000000556 -0.000014147 17 1 0.000008982 0.000002677 0.000006134 18 1 -0.000000014 -0.000001907 0.000004132 19 1 0.000000028 0.000002909 0.000003941 20 1 0.000000680 -0.000004566 0.000002993 21 1 -0.000001376 -0.000002997 -0.000001453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058897 RMS 0.000010981 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 486.5704964878 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000042 -0.000056 -0.000025 Rot= 1.000000 0.000005 -0.000003 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) = -626.034462938 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 0.62998893D+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= 6.63D+01 1.75D+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= 4.46D+00 2.55D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.25D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.13D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64785 -10.17174 -10.17087 -10.17072 Alpha occ. eigenvalues -- -10.16093 -10.15282 -10.15257 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16478 -0.80768 -0.76290 Alpha occ. eigenvalues -- -0.71200 -0.65127 -0.62392 -0.57002 -0.51307 Alpha occ. eigenvalues -- -0.47217 -0.46861 -0.45083 -0.43869 -0.43133 Alpha occ. eigenvalues -- -0.42218 -0.41156 -0.37844 -0.37624 -0.36814 Alpha occ. eigenvalues -- -0.35918 -0.35470 -0.34040 -0.33043 -0.28894 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01415 0.01736 0.02557 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04937 0.05362 0.05668 Alpha virt. eigenvalues -- 0.06874 0.07177 0.07509 0.08869 0.09006 Alpha virt. eigenvalues -- 0.09891 0.10224 0.10445 0.10902 0.12181 Alpha virt. eigenvalues -- 0.12251 0.12925 0.13104 0.13628 0.14211 Alpha virt. eigenvalues -- 0.14390 0.14941 0.15261 0.16144 0.17418 Alpha virt. eigenvalues -- 0.17600 0.18217 0.19563 0.20333 0.20776 Alpha virt. eigenvalues -- 0.21187 0.21918 0.22977 0.23762 0.24736 Alpha virt. eigenvalues -- 0.25467 0.26352 0.27779 0.28768 0.29156 Alpha virt. eigenvalues -- 0.29822 0.30379 0.31737 0.33208 0.34114 Alpha virt. eigenvalues -- 0.34237 0.34814 0.35658 0.36662 0.38197 Alpha virt. eigenvalues -- 0.38775 0.39364 0.41730 0.42021 0.43340 Alpha virt. eigenvalues -- 0.44565 0.46487 0.46950 0.47242 0.48664 Alpha virt. eigenvalues -- 0.52119 0.53044 0.53788 0.54475 0.55795 Alpha virt. eigenvalues -- 0.56765 0.57599 0.59129 0.60149 0.61176 Alpha virt. eigenvalues -- 0.62010 0.62502 0.63771 0.64071 0.65553 Alpha virt. eigenvalues -- 0.66372 0.67398 0.67776 0.70188 0.71181 Alpha virt. eigenvalues -- 0.71515 0.72971 0.73696 0.74213 0.74964 Alpha virt. eigenvalues -- 0.75097 0.75301 0.77347 0.78795 0.81029 Alpha virt. eigenvalues -- 0.82264 0.84554 0.87336 0.89107 0.90704 Alpha virt. eigenvalues -- 0.91384 0.93608 0.95333 0.96972 1.01117 Alpha virt. eigenvalues -- 1.02417 1.04579 1.05724 1.07061 1.09970 Alpha virt. eigenvalues -- 1.12120 1.14524 1.17264 1.18959 1.20851 Alpha virt. eigenvalues -- 1.23270 1.23727 1.25515 1.27674 1.29225 Alpha virt. eigenvalues -- 1.30102 1.31260 1.31622 1.34067 1.38600 Alpha virt. eigenvalues -- 1.38835 1.39744 1.39990 1.41721 1.45632 Alpha virt. eigenvalues -- 1.47306 1.48579 1.49182 1.50202 1.52313 Alpha virt. eigenvalues -- 1.58013 1.66667 1.67316 1.69501 1.70866 Alpha virt. eigenvalues -- 1.72897 1.76216 1.79927 1.81854 1.83336 Alpha virt. eigenvalues -- 1.84395 1.85648 1.86238 1.88297 1.89851 Alpha virt. eigenvalues -- 1.92637 1.94761 1.96202 1.99014 2.01762 Alpha virt. eigenvalues -- 2.04194 2.07625 2.09445 2.13577 2.14761 Alpha virt. eigenvalues -- 2.16220 2.17683 2.21130 2.22202 2.23644 Alpha virt. eigenvalues -- 2.25215 2.26033 2.26544 2.28123 2.30195 Alpha virt. eigenvalues -- 2.32148 2.33035 2.35841 2.36207 2.37942 Alpha virt. eigenvalues -- 2.40372 2.41709 2.44518 2.44944 2.46961 Alpha virt. eigenvalues -- 2.52240 2.55791 2.56848 2.61357 2.64140 Alpha virt. eigenvalues -- 2.72553 2.74243 2.74762 2.77027 2.78322 Alpha virt. eigenvalues -- 2.80601 2.81593 2.82766 2.83670 2.85133 Alpha virt. eigenvalues -- 2.86564 2.89626 2.91896 2.99936 3.02731 Alpha virt. eigenvalues -- 3.11925 3.20029 3.21974 3.23078 3.25832 Alpha virt. eigenvalues -- 3.27550 3.28597 3.32032 3.34377 3.38608 Alpha virt. eigenvalues -- 3.38819 3.41037 3.44275 3.45023 3.45796 Alpha virt. eigenvalues -- 3.49130 3.51560 3.53070 3.55035 3.55905 Alpha virt. eigenvalues -- 3.56935 3.59739 3.61087 3.62664 3.63837 Alpha virt. eigenvalues -- 3.64853 3.66591 3.68743 3.74351 3.75851 Alpha virt. eigenvalues -- 3.79432 3.81468 3.86296 3.89846 3.92625 Alpha virt. eigenvalues -- 4.18847 4.19502 4.21256 4.22519 4.23413 Alpha virt. eigenvalues -- 4.27895 4.31335 4.39653 4.41819 4.42442 Alpha virt. eigenvalues -- 4.46294 5.97996 6.39846 6.43011 6.48864 Alpha virt. eigenvalues -- 9.10146 9.10406 9.22891 9.28024 9.46728 Alpha virt. eigenvalues -- 11.54137 11.68275 11.73897 23.84950 23.89970 Alpha virt. eigenvalues -- 23.96664 23.99111 24.01641 24.05137 66.89880 Alpha virt. eigenvalues -- 141.47685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564477 0.298773 0.092485 -0.119593 0.139565 -0.027326 2 Si 0.298773 11.495459 0.258982 -0.066959 -0.130673 -0.003135 3 C 0.092485 0.258982 5.709032 0.046800 -0.023087 0.011664 4 C -0.119593 -0.066959 0.046800 5.392593 0.109879 -0.037365 5 C 0.139565 -0.130673 -0.023087 0.109879 5.464610 0.412269 6 H -0.027326 -0.003135 0.011664 -0.037365 0.412269 0.606354 7 H -0.058408 0.025305 -0.015530 -0.032875 0.417571 -0.039862 8 H -0.000693 0.023498 -0.075726 0.468453 -0.076239 -0.008204 9 H 0.013398 0.002196 -0.018073 0.386664 -0.027461 -0.000979 10 H -0.010048 -0.016364 0.392695 -0.039941 0.015282 -0.000183 11 H -0.005429 -0.024192 0.394887 -0.029480 0.016712 -0.000180 12 F 0.034326 0.308899 0.027455 -0.020997 -0.021088 -0.000085 13 C -0.041955 0.286859 -0.027285 0.029976 -0.034288 -0.001339 14 C -0.020406 -0.043140 -0.017693 0.021507 0.033863 0.000584 15 H -0.002758 0.006790 -0.002697 -0.001686 -0.000442 0.000027 16 H 0.001419 -0.002567 0.000442 0.001058 -0.000645 -0.000002 17 H -0.002140 0.006483 0.000520 -0.004269 0.000590 0.000003 18 H -0.008905 -0.022745 -0.000558 -0.000522 0.000951 -0.000000 19 H 0.001356 -0.008231 -0.013300 -0.000726 -0.000771 0.000010 20 H 0.391029 -0.046075 -0.003167 0.014624 0.005569 -0.001846 21 H 0.397655 0.019636 -0.016306 0.021426 -0.085997 -0.011231 7 8 9 10 11 12 1 C -0.058408 -0.000693 0.013398 -0.010048 -0.005429 0.034326 2 Si 0.025305 0.023498 0.002196 -0.016364 -0.024192 0.308899 3 C -0.015530 -0.075726 -0.018073 0.392695 0.394887 0.027455 4 C -0.032875 0.468453 0.386664 -0.039941 -0.029480 -0.020997 5 C 0.417571 -0.076239 -0.027461 0.015282 0.016712 -0.021088 6 H -0.039862 -0.008204 -0.000979 -0.000183 -0.000180 -0.000085 7 H 0.592684 0.007952 -0.008230 0.000918 -0.000214 -0.000987 8 H 0.007952 0.600102 -0.039831 0.007408 -0.010831 -0.000139 9 H -0.008230 -0.039831 0.604886 -0.011779 -0.000543 -0.000025 10 H 0.000918 0.007408 -0.011779 0.561451 -0.030167 -0.002399 11 H -0.000214 -0.010831 -0.000543 -0.030167 0.572559 0.000756 12 F -0.000987 -0.000139 -0.000025 -0.002399 0.000756 9.230566 13 C -0.000001 -0.000987 -0.000658 -0.003016 0.007323 -0.063646 14 C -0.000450 -0.000206 -0.000058 0.003410 -0.006318 0.014871 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000144 0.000031 -0.000000 0.000888 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000388 19 H 0.000005 0.000039 -0.000004 0.000088 0.000716 0.000977 20 H -0.009014 -0.000134 -0.000196 -0.000028 0.000028 -0.001206 21 H 0.007834 0.000601 -0.000095 -0.000172 -0.000107 0.000798 13 14 15 16 17 18 1 C -0.041955 -0.020406 -0.002758 0.001419 -0.002140 -0.008905 2 Si 0.286859 -0.043140 0.006790 -0.002567 0.006483 -0.022745 3 C -0.027285 -0.017693 -0.002697 0.000442 0.000520 -0.000558 4 C 0.029976 0.021507 -0.001686 0.001058 -0.004269 -0.000522 5 C -0.034288 0.033863 -0.000442 -0.000645 0.000590 0.000951 6 H -0.001339 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000001 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.000987 -0.000206 -0.000040 -0.000010 0.000144 0.000008 9 H -0.000658 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003016 0.003410 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007323 -0.006318 0.000119 -0.000101 0.000888 -0.000055 12 F -0.063646 0.014871 -0.000052 -0.000153 -0.000047 -0.000388 13 C 5.911437 -0.213733 -0.057092 -0.007520 -0.063177 0.408154 14 C -0.213733 5.462296 0.426789 0.384158 0.430370 -0.037820 15 H -0.057092 0.426789 0.575613 -0.031038 -0.034853 -0.005449 16 H -0.007520 0.384158 -0.031038 0.579881 -0.031268 -0.007535 17 H -0.063177 0.430370 -0.034853 -0.031268 0.573445 0.007673 18 H 0.408154 -0.037820 -0.005449 -0.007535 0.007673 0.572331 19 H 0.393470 -0.035451 0.007522 -0.008073 -0.004819 -0.031809 20 H -0.000886 0.004175 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006319 -0.009355 0.002354 -0.000078 0.000161 0.000773 19 20 21 1 C 0.001356 0.391029 0.397655 2 Si -0.008231 -0.046075 0.019636 3 C -0.013300 -0.003167 -0.016306 4 C -0.000726 0.014624 0.021426 5 C -0.000771 0.005569 -0.085997 6 H 0.000010 -0.001846 -0.011231 7 H 0.000005 -0.009014 0.007834 8 H 0.000039 -0.000134 0.000601 9 H -0.000004 -0.000196 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000716 0.000028 -0.000107 12 F 0.000977 -0.001206 0.000798 13 C 0.393470 -0.000886 0.006319 14 C -0.035451 0.004175 -0.009355 15 H 0.007522 -0.000064 0.002354 16 H -0.008073 -0.000002 -0.000078 17 H -0.004819 -0.000017 0.000161 18 H -0.031809 0.000079 0.000773 19 H 0.571016 -0.000090 -0.000057 20 H -0.000090 0.559568 -0.031303 21 H -0.000057 -0.031303 0.580927 Mulliken charges: 1 1 C -0.636821 2 Si 1.631203 3 C -0.721541 4 C -0.138567 5 C -0.216170 6 H 0.100825 7 H 0.113278 8 H 0.104834 9 H 0.100751 10 H 0.132921 11 H 0.113627 12 F -0.507439 13 C -0.527954 14 C -0.397392 15 H 0.116983 16 H 0.122031 17 H 0.120277 18 H 0.125849 19 H 0.128132 20 H 0.118955 21 H 0.116216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401650 2 Si 1.631203 3 C -0.474993 4 C 0.067018 5 C -0.002066 12 F -0.507439 13 C -0.273973 14 C -0.038101 APT charges: 1 1 C -0.291401 2 Si 1.590129 3 C -0.290764 4 C 0.116047 5 C 0.116872 6 H -0.057637 7 H -0.039673 8 H -0.043287 9 H -0.053934 10 H -0.016294 11 H -0.003344 12 F -0.713711 13 C -0.273343 14 C 0.085175 15 H -0.014441 16 H -0.033156 17 H -0.014733 18 H -0.021411 19 H -0.022418 20 H -0.010530 21 H -0.008145 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310076 2 Si 1.590129 3 C -0.310403 4 C 0.018826 5 C 0.019563 12 F -0.713711 13 C -0.317171 14 C 0.022845 Electronic spatial extent (au): = 1261.2069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1579 Y= -1.8892 Z= 0.2197 Tot= 1.9085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2467 YY= -63.3083 ZZ= -57.1670 XY= 0.9061 XZ= -0.1729 YZ= 0.5830 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6606 YY= -4.4009 ZZ= 1.7403 XY= 0.9061 XZ= -0.1729 YZ= 0.5830 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6091 YYY= 2.5936 ZZZ= -1.9499 XYY= 1.7647 XXY= 7.1121 XXZ= -1.6359 XZZ= -2.3460 YZZ= 6.5749 YYZ= 1.9286 XYZ= -1.0191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2657 YYYY= -477.0564 ZZZZ= -333.1590 XXXY= -3.0189 XXXZ= -3.1646 YYYX= -1.2246 YYYZ= 0.2201 ZZZX= 0.9452 ZZZY= -3.3715 XXYY= -232.4801 XXZZ= -211.0656 YYZZ= -123.8275 XXYZ= -2.4159 YYXZ= 1.2540 ZZXY= -1.2455 N-N= 4.865704964878D+02 E-N=-2.449443870527D+03 KE= 6.240373821954D+02 Exact polarizability: 102.746 -1.192 85.438 0.218 0.957 86.921 Approx polarizability: 131.153 -1.758 123.906 0.054 -0.089 124.107 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 -0.000008571 0.000020413 0.000001017 2 14 -0.000026240 -0.000037206 -0.000013795 3 6 0.000022326 0.000049445 -0.000012975 4 6 -0.000030496 0.000004853 0.000005743 5 6 -0.000012971 0.000023767 -0.000010079 6 1 0.000000270 0.000002251 -0.000001420 7 1 -0.000002151 0.000001618 -0.000002227 8 1 -0.000007221 0.000003375 0.000000516 9 1 -0.000003218 -0.000003706 0.000000982 10 1 0.000004659 0.000008857 0.000008871 11 1 0.000006541 0.000011289 -0.000007580 12 9 0.000104115 -0.000024835 -0.000004940 13 6 -0.000013937 -0.000024181 0.000025348 14 6 -0.000024167 -0.000028926 0.000003841 15 1 -0.000007349 -0.000003386 0.000001126 16 1 -0.000001866 -0.000001800 -0.000006656 17 1 0.000002143 -0.000001643 0.000001426 18 1 0.000000919 -0.000004291 0.000004949 19 1 -0.000003323 0.000000236 0.000004936 20 1 -0.000001107 0.000002560 -0.000002026 21 1 0.000001645 0.000001308 0.000002942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104115 RMS 0.000019012 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 486.5877252466 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000042 0.000056 0.000025 Rot= 1.000000 -0.000005 0.000003 -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) = -626.034462949 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 0.62950655D+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= 6.63D+01 1.75D+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= 4.45D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.31D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.16D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64779 -10.17172 -10.17084 -10.17078 Alpha occ. eigenvalues -- -10.16106 -10.15274 -10.15254 -5.27960 -3.64040 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16473 -0.80771 -0.76293 Alpha occ. eigenvalues -- -0.71197 -0.65122 -0.62395 -0.57004 -0.51305 Alpha occ. eigenvalues -- -0.47214 -0.46860 -0.45086 -0.43870 -0.43131 Alpha occ. eigenvalues -- -0.42213 -0.41150 -0.37843 -0.37626 -0.36810 Alpha occ. eigenvalues -- -0.35925 -0.35474 -0.34036 -0.33046 -0.28896 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01414 0.01735 0.02560 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04941 0.05360 0.05667 Alpha virt. eigenvalues -- 0.06875 0.07184 0.07508 0.08868 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10221 0.10447 0.10894 0.12182 Alpha virt. eigenvalues -- 0.12247 0.12925 0.13107 0.13631 0.14208 Alpha virt. eigenvalues -- 0.14392 0.14940 0.15250 0.16147 0.17429 Alpha virt. eigenvalues -- 0.17592 0.18213 0.19568 0.20337 0.20780 Alpha virt. eigenvalues -- 0.21177 0.21913 0.22982 0.23769 0.24741 Alpha virt. eigenvalues -- 0.25459 0.26358 0.27777 0.28763 0.29164 Alpha virt. eigenvalues -- 0.29824 0.30375 0.31745 0.33203 0.34113 Alpha virt. eigenvalues -- 0.34240 0.34825 0.35673 0.36658 0.38197 Alpha virt. eigenvalues -- 0.38777 0.39367 0.41735 0.42025 0.43333 Alpha virt. eigenvalues -- 0.44568 0.46484 0.46952 0.47242 0.48659 Alpha virt. eigenvalues -- 0.52118 0.53035 0.53815 0.54472 0.55811 Alpha virt. eigenvalues -- 0.56754 0.57607 0.59143 0.60172 0.61158 Alpha virt. eigenvalues -- 0.62021 0.62488 0.63760 0.64070 0.65533 Alpha virt. eigenvalues -- 0.66371 0.67393 0.67779 0.70187 0.71175 Alpha virt. eigenvalues -- 0.71532 0.72958 0.73694 0.74216 0.74966 Alpha virt. eigenvalues -- 0.75106 0.75305 0.77355 0.78791 0.81011 Alpha virt. eigenvalues -- 0.82270 0.84563 0.87352 0.89143 0.90706 Alpha virt. eigenvalues -- 0.91404 0.93577 0.95359 0.96941 1.01137 Alpha virt. eigenvalues -- 1.02373 1.04571 1.05715 1.07094 1.09995 Alpha virt. eigenvalues -- 1.12119 1.14549 1.17302 1.18958 1.20861 Alpha virt. eigenvalues -- 1.23240 1.23714 1.25502 1.27675 1.29230 Alpha virt. eigenvalues -- 1.30109 1.31256 1.31616 1.34039 1.38569 Alpha virt. eigenvalues -- 1.38833 1.39737 1.39981 1.41720 1.45648 Alpha virt. eigenvalues -- 1.47304 1.48576 1.49197 1.50195 1.52292 Alpha virt. eigenvalues -- 1.58048 1.66655 1.67317 1.69532 1.70847 Alpha virt. eigenvalues -- 1.72898 1.76207 1.79948 1.81831 1.83329 Alpha virt. eigenvalues -- 1.84409 1.85627 1.86239 1.88315 1.89871 Alpha virt. eigenvalues -- 1.92614 1.94739 1.96211 1.99004 2.01788 Alpha virt. eigenvalues -- 2.04234 2.07652 2.09471 2.13565 2.14763 Alpha virt. eigenvalues -- 2.16227 2.17670 2.21140 2.22216 2.23680 Alpha virt. eigenvalues -- 2.25204 2.26064 2.26549 2.28136 2.30204 Alpha virt. eigenvalues -- 2.32136 2.33033 2.35850 2.36218 2.37923 Alpha virt. eigenvalues -- 2.40342 2.41748 2.44517 2.44932 2.46963 Alpha virt. eigenvalues -- 2.52261 2.55852 2.56859 2.61359 2.64105 Alpha virt. eigenvalues -- 2.72539 2.74227 2.74762 2.77025 2.78305 Alpha virt. eigenvalues -- 2.80605 2.81579 2.82773 2.83664 2.85123 Alpha virt. eigenvalues -- 2.86587 2.89650 2.91916 2.99963 3.02762 Alpha virt. eigenvalues -- 3.11910 3.19968 3.21997 3.23077 3.25851 Alpha virt. eigenvalues -- 3.27595 3.28664 3.32001 3.34376 3.38615 Alpha virt. eigenvalues -- 3.38840 3.41049 3.44248 3.45023 3.45821 Alpha virt. eigenvalues -- 3.49122 3.51536 3.53054 3.55025 3.55861 Alpha virt. eigenvalues -- 3.56966 3.59730 3.61062 3.62672 3.63850 Alpha virt. eigenvalues -- 3.64865 3.66612 3.68763 3.74366 3.75845 Alpha virt. eigenvalues -- 3.79423 3.81505 3.86306 3.89808 3.92635 Alpha virt. eigenvalues -- 4.18882 4.19500 4.21269 4.22514 4.23414 Alpha virt. eigenvalues -- 4.27880 4.31287 4.39664 4.41815 4.42434 Alpha virt. eigenvalues -- 4.46293 5.98031 6.39847 6.43021 6.48876 Alpha virt. eigenvalues -- 9.10151 9.10422 9.22912 9.28039 9.46739 Alpha virt. eigenvalues -- 11.54155 11.68333 11.73841 23.84948 23.89957 Alpha virt. eigenvalues -- 23.96678 23.99102 24.01631 24.05174 66.89884 Alpha virt. eigenvalues -- 141.47729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567036 0.297284 0.093671 -0.119665 0.138858 -0.027106 2 Si 0.297284 11.497198 0.258336 -0.067520 -0.130054 -0.003165 3 C 0.093671 0.258336 5.711353 0.045863 -0.023736 0.011805 4 C -0.119665 -0.067520 0.045863 5.393443 0.110164 -0.037412 5 C 0.138858 -0.130054 -0.023736 0.110164 5.464340 0.412010 6 H -0.027106 -0.003165 0.011805 -0.037412 0.412010 0.606362 7 H -0.058480 0.025315 -0.015575 -0.032990 0.417866 -0.039851 8 H -0.000862 0.023733 -0.075935 0.468370 -0.076055 -0.008164 9 H 0.013347 0.002201 -0.017925 0.386551 -0.027457 -0.001002 10 H -0.010203 -0.016024 0.392633 -0.040157 0.015363 -0.000183 11 H -0.005394 -0.024355 0.394863 -0.029254 0.016677 -0.000181 12 F 0.034571 0.308528 0.027484 -0.020999 -0.021096 -0.000085 13 C -0.043604 0.287941 -0.028113 0.029958 -0.033918 -0.001348 14 C -0.019687 -0.043725 -0.017316 0.021563 0.033564 0.000582 15 H -0.002708 0.006612 -0.002704 -0.001666 -0.000417 0.000026 16 H 0.001394 -0.002498 0.000423 0.001057 -0.000640 -0.000002 17 H -0.002165 0.006441 0.000573 -0.004296 0.000609 0.000003 18 H -0.008945 -0.022879 -0.000567 -0.000524 0.000990 -0.000000 19 H 0.001412 -0.008300 -0.013240 -0.000743 -0.000777 0.000010 20 H 0.390911 -0.045994 -0.003194 0.014676 0.005584 -0.001844 21 H 0.397521 0.019460 -0.016213 0.021247 -0.085650 -0.011243 7 8 9 10 11 12 1 C -0.058480 -0.000862 0.013347 -0.010203 -0.005394 0.034571 2 Si 0.025315 0.023733 0.002201 -0.016024 -0.024355 0.308528 3 C -0.015575 -0.075935 -0.017925 0.392633 0.394863 0.027484 4 C -0.032990 0.468370 0.386551 -0.040157 -0.029254 -0.020999 5 C 0.417866 -0.076055 -0.027457 0.015363 0.016677 -0.021096 6 H -0.039851 -0.008164 -0.001002 -0.000183 -0.000181 -0.000085 7 H 0.592541 0.007948 -0.008189 0.000926 -0.000210 -0.001002 8 H 0.007948 0.600028 -0.039804 0.007418 -0.010753 -0.000143 9 H -0.008189 -0.039804 0.604880 -0.011725 -0.000601 -0.000025 10 H 0.000926 0.007418 -0.011725 0.561350 -0.030139 -0.002472 11 H -0.000210 -0.010753 -0.000601 -0.030139 0.572405 0.000769 12 F -0.001002 -0.000143 -0.000025 -0.002472 0.000769 9.230894 13 C 0.000005 -0.000981 -0.000662 -0.003027 0.007349 -0.063479 14 C -0.000449 -0.000216 -0.000056 0.003381 -0.006271 0.014792 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000006 0.000146 0.000031 -0.000000 0.000865 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000406 19 H 0.000005 0.000038 -0.000004 0.000087 0.000712 0.000997 20 H -0.009020 -0.000133 -0.000195 -0.000028 0.000028 -0.001237 21 H 0.007826 0.000593 -0.000094 -0.000172 -0.000105 0.000805 13 14 15 16 17 18 1 C -0.043604 -0.019687 -0.002708 0.001394 -0.002165 -0.008945 2 Si 0.287941 -0.043725 0.006612 -0.002498 0.006441 -0.022879 3 C -0.028113 -0.017316 -0.002704 0.000423 0.000573 -0.000567 4 C 0.029958 0.021563 -0.001666 0.001057 -0.004296 -0.000524 5 C -0.033918 0.033564 -0.000417 -0.000640 0.000609 0.000990 6 H -0.001348 0.000582 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000005 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000981 -0.000216 -0.000041 -0.000009 0.000146 0.000008 9 H -0.000662 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003027 0.003381 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007349 -0.006271 0.000118 -0.000100 0.000865 -0.000055 12 F -0.063479 0.014792 -0.000052 -0.000152 -0.000047 -0.000406 13 C 5.910099 -0.212274 -0.056796 -0.007628 -0.063353 0.408217 14 C -0.212274 5.460956 0.426694 0.384218 0.430524 -0.037701 15 H -0.056796 0.426694 0.575415 -0.031017 -0.034843 -0.005506 16 H -0.007628 0.384218 -0.031017 0.579846 -0.031270 -0.007484 17 H -0.063353 0.430524 -0.034843 -0.031270 0.573387 0.007672 18 H 0.408217 -0.037701 -0.005506 -0.007484 0.007672 0.572340 19 H 0.393547 -0.035588 0.007516 -0.008125 -0.004761 -0.031829 20 H -0.000906 0.004175 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006390 -0.009325 0.002320 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001412 0.390911 0.397521 2 Si -0.008300 -0.045994 0.019460 3 C -0.013240 -0.003194 -0.016213 4 C -0.000743 0.014676 0.021247 5 C -0.000777 0.005584 -0.085650 6 H 0.000010 -0.001844 -0.011243 7 H 0.000005 -0.009020 0.007826 8 H 0.000038 -0.000133 0.000593 9 H -0.000004 -0.000195 -0.000094 10 H 0.000087 -0.000028 -0.000172 11 H 0.000712 0.000028 -0.000105 12 F 0.000997 -0.001237 0.000805 13 C 0.393547 -0.000906 0.006390 14 C -0.035588 0.004175 -0.009325 15 H 0.007516 -0.000063 0.002320 16 H -0.008125 -0.000002 -0.000077 17 H -0.004761 -0.000017 0.000161 18 H -0.031829 0.000080 0.000773 19 H 0.571084 -0.000091 -0.000058 20 H -0.000091 0.559587 -0.031300 21 H -0.000058 -0.031300 0.580923 Mulliken charges: 1 1 C -0.637186 2 Si 1.631466 3 C -0.722487 4 C -0.137666 5 C -0.216225 6 H 0.100786 7 H 0.113311 8 H 0.104815 9 H 0.100724 10 H 0.133048 11 H 0.113633 12 F -0.507646 13 C -0.527417 14 C -0.397843 15 H 0.117137 16 H 0.122064 17 H 0.120332 18 H 0.125849 19 H 0.128105 20 H 0.118982 21 H 0.116218 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401987 2 Si 1.631466 3 C -0.475806 4 C 0.067873 5 C -0.002128 12 F -0.507646 13 C -0.273463 14 C -0.038310 APT charges: 1 1 C -0.291462 2 Si 1.589958 3 C -0.290649 4 C 0.115956 5 C 0.116820 6 H -0.057659 7 H -0.039623 8 H -0.043248 9 H -0.053986 10 H -0.016352 11 H -0.003287 12 F -0.713528 13 C -0.273373 14 C 0.085232 15 H -0.014410 16 H -0.033115 17 H -0.014707 18 H -0.021439 19 H -0.022438 20 H -0.010558 21 H -0.008134 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310154 2 Si 1.589958 3 C -0.310288 4 C 0.018723 5 C 0.019538 12 F -0.713528 13 C -0.317251 14 C 0.023001 Electronic spatial extent (au): = 1261.1595 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1652 Y= -1.8904 Z= 0.2196 Tot= 1.9103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2377 YY= -63.3064 ZZ= -57.1695 XY= 0.9011 XZ= -0.1731 YZ= 0.5836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6669 YY= -4.4019 ZZ= 1.7350 XY= 0.9011 XZ= -0.1731 YZ= 0.5836 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6139 YYY= 2.5870 ZZZ= -1.9564 XYY= 1.7512 XXY= 7.1050 XXZ= -1.6418 XZZ= -2.3460 YZZ= 6.5597 YYZ= 1.9280 XYZ= -1.0129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2247 YYYY= -476.9974 ZZZZ= -333.1718 XXXY= -3.3283 XXXZ= -3.0143 YYYX= -1.5672 YYYZ= 0.2559 ZZZX= 1.0453 ZZZY= -3.3234 XXYY= -232.4473 XXZZ= -211.0865 YYZZ= -123.8136 XXYZ= -2.4035 YYXZ= 1.2785 ZZXY= -1.3637 N-N= 4.865877252466D+02 E-N=-2.449478917461D+03 KE= 6.240375384744D+02 Exact polarizability: 102.754 -1.166 85.441 0.205 0.953 86.921 Approx polarizability: 131.172 -1.726 123.903 0.035 -0.094 124.100 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 0.000008772 -0.000023014 0.000000594 2 14 0.000026125 0.000037651 0.000015149 3 6 -0.000022149 -0.000046277 0.000010905 4 6 0.000030577 -0.000004047 -0.000007456 5 6 0.000013049 -0.000025177 0.000009918 6 1 -0.000000244 -0.000004827 0.000000165 7 1 0.000002201 -0.000002707 0.000004009 8 1 0.000007444 -0.000002040 -0.000004017 9 1 0.000002421 0.000006066 -0.000002316 10 1 -0.000006094 -0.000007070 -0.000005874 11 1 -0.000005488 -0.000005877 0.000008424 12 9 -0.000103855 0.000025195 0.000010049 13 6 0.000013716 0.000024603 -0.000024187 14 6 0.000023715 0.000028089 -0.000005516 15 1 0.000006988 0.000001706 -0.000004528 16 1 0.000002826 0.000001821 0.000004427 17 1 -0.000002564 0.000003325 -0.000003744 18 1 -0.000000653 0.000002624 -0.000003111 19 1 0.000003417 0.000001533 -0.000002933 20 1 0.000001121 -0.000006980 0.000004029 21 1 -0.000001326 -0.000004597 -0.000003987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103855 RMS 0.000018936 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 486.5961452104 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000012 -0.000020 0.000026 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) = -626.034462904 A.U. after 7 cycles NFock= 7 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 0.62948837D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.30D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64784 -10.17176 -10.17086 -10.17073 Alpha occ. eigenvalues -- -10.16096 -10.15276 -10.15262 -5.27961 -3.64042 Alpha occ. eigenvalues -- -3.63689 -3.63622 -1.16478 -0.80776 -0.76291 Alpha occ. eigenvalues -- -0.71198 -0.65123 -0.62392 -0.57009 -0.51307 Alpha occ. eigenvalues -- -0.47217 -0.46863 -0.45084 -0.43869 -0.43131 Alpha occ. eigenvalues -- -0.42218 -0.41154 -0.37842 -0.37624 -0.36812 Alpha occ. eigenvalues -- -0.35920 -0.35475 -0.34037 -0.33052 -0.28896 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00841 0.00791 0.01414 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04258 0.04938 0.05362 0.05669 Alpha virt. eigenvalues -- 0.06876 0.07180 0.07509 0.08870 0.09007 Alpha virt. eigenvalues -- 0.09890 0.10222 0.10450 0.10893 0.12186 Alpha virt. eigenvalues -- 0.12247 0.12927 0.13104 0.13629 0.14211 Alpha virt. eigenvalues -- 0.14390 0.14942 0.15254 0.16145 0.17428 Alpha virt. eigenvalues -- 0.17596 0.18216 0.19566 0.20343 0.20770 Alpha virt. eigenvalues -- 0.21181 0.21917 0.22978 0.23765 0.24735 Alpha virt. eigenvalues -- 0.25461 0.26354 0.27764 0.28765 0.29161 Alpha virt. eigenvalues -- 0.29821 0.30376 0.31742 0.33208 0.34111 Alpha virt. eigenvalues -- 0.34238 0.34828 0.35668 0.36664 0.38198 Alpha virt. eigenvalues -- 0.38771 0.39375 0.41727 0.42020 0.43333 Alpha virt. eigenvalues -- 0.44568 0.46487 0.46946 0.47246 0.48660 Alpha virt. eigenvalues -- 0.52127 0.53041 0.53813 0.54474 0.55811 Alpha virt. eigenvalues -- 0.56762 0.57608 0.59148 0.60173 0.61158 Alpha virt. eigenvalues -- 0.62026 0.62493 0.63769 0.64066 0.65535 Alpha virt. eigenvalues -- 0.66373 0.67400 0.67772 0.70194 0.71186 Alpha virt. eigenvalues -- 0.71532 0.72956 0.73691 0.74221 0.74959 Alpha virt. eigenvalues -- 0.75105 0.75308 0.77360 0.78799 0.81004 Alpha virt. eigenvalues -- 0.82273 0.84536 0.87354 0.89134 0.90706 Alpha virt. eigenvalues -- 0.91387 0.93579 0.95360 0.96923 1.01131 Alpha virt. eigenvalues -- 1.02401 1.04590 1.05704 1.07096 1.10000 Alpha virt. eigenvalues -- 1.12128 1.14544 1.17301 1.18960 1.20858 Alpha virt. eigenvalues -- 1.23239 1.23714 1.25518 1.27679 1.29225 Alpha virt. eigenvalues -- 1.30102 1.31271 1.31619 1.34016 1.38572 Alpha virt. eigenvalues -- 1.38837 1.39733 1.39987 1.41711 1.45649 Alpha virt. eigenvalues -- 1.47311 1.48569 1.49181 1.50192 1.52311 Alpha virt. eigenvalues -- 1.58038 1.66672 1.67332 1.69530 1.70867 Alpha virt. eigenvalues -- 1.72895 1.76218 1.79927 1.81844 1.83337 Alpha virt. eigenvalues -- 1.84404 1.85633 1.86244 1.88308 1.89889 Alpha virt. eigenvalues -- 1.92622 1.94750 1.96227 1.99002 2.01795 Alpha virt. eigenvalues -- 2.04209 2.07641 2.09463 2.13583 2.14782 Alpha virt. eigenvalues -- 2.16216 2.17680 2.21135 2.22206 2.23668 Alpha virt. eigenvalues -- 2.25203 2.26074 2.26539 2.28147 2.30190 Alpha virt. eigenvalues -- 2.32136 2.33042 2.35850 2.36216 2.37935 Alpha virt. eigenvalues -- 2.40372 2.41762 2.44514 2.44919 2.46973 Alpha virt. eigenvalues -- 2.52265 2.55853 2.56841 2.61362 2.64116 Alpha virt. eigenvalues -- 2.72548 2.74227 2.74752 2.77029 2.78307 Alpha virt. eigenvalues -- 2.80607 2.81597 2.82773 2.83666 2.85136 Alpha virt. eigenvalues -- 2.86579 2.89649 2.91951 2.99956 3.02742 Alpha virt. eigenvalues -- 3.11921 3.19990 3.22001 3.23086 3.25898 Alpha virt. eigenvalues -- 3.27615 3.28667 3.32012 3.34377 3.38647 Alpha virt. eigenvalues -- 3.38847 3.41062 3.44274 3.45023 3.45846 Alpha virt. eigenvalues -- 3.49135 3.51534 3.53067 3.55045 3.55859 Alpha virt. eigenvalues -- 3.56906 3.59738 3.61065 3.62664 3.63853 Alpha virt. eigenvalues -- 3.64874 3.66593 3.68732 3.74360 3.75805 Alpha virt. eigenvalues -- 3.79426 3.81452 3.86290 3.89812 3.92644 Alpha virt. eigenvalues -- 4.18882 4.19515 4.21263 4.22518 4.23417 Alpha virt. eigenvalues -- 4.27853 4.31281 4.39681 4.41836 4.42445 Alpha virt. eigenvalues -- 4.46288 5.98015 6.39845 6.43014 6.48868 Alpha virt. eigenvalues -- 9.10147 9.10409 9.22891 9.28029 9.46732 Alpha virt. eigenvalues -- 11.54139 11.68293 11.73901 23.84948 23.89967 Alpha virt. eigenvalues -- 23.96672 23.99096 24.01639 24.05182 66.89883 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566052 0.298464 0.093002 -0.120016 0.139183 -0.027117 2 Si 0.298464 11.495926 0.259131 -0.067367 -0.130146 -0.003139 3 C 0.093002 0.259131 5.709889 0.046333 -0.023727 0.011795 4 C -0.120016 -0.067367 0.046333 5.392373 0.111031 -0.037445 5 C 0.139183 -0.130146 -0.023727 0.111031 5.462976 0.412063 6 H -0.027117 -0.003139 0.011795 -0.037445 0.412063 0.606324 7 H -0.058613 0.025309 -0.015593 -0.032963 0.417996 -0.039857 8 H -0.000820 0.023634 -0.075898 0.468520 -0.076110 -0.008150 9 H 0.013426 0.002210 -0.017976 0.386559 -0.027479 -0.001009 10 H -0.010108 -0.016213 0.392721 -0.040081 0.015305 -0.000183 11 H -0.005375 -0.024331 0.394833 -0.029276 0.016674 -0.000181 12 F 0.034407 0.308811 0.027482 -0.020977 -0.021150 -0.000085 13 C -0.042754 0.287015 -0.027269 0.029961 -0.033953 -0.001350 14 C -0.020237 -0.043156 -0.017649 0.021587 0.033679 0.000584 15 H -0.002731 0.006623 -0.002670 -0.001679 -0.000428 0.000026 16 H 0.001409 -0.002536 0.000431 0.001060 -0.000639 -0.000002 17 H -0.002155 0.006534 0.000529 -0.004291 0.000597 0.000003 18 H -0.008934 -0.022858 -0.000599 -0.000512 0.000975 -0.000000 19 H 0.001417 -0.008268 -0.013201 -0.000754 -0.000779 0.000010 20 H 0.390879 -0.046015 -0.003191 0.014711 0.005582 -0.001874 21 H 0.397544 0.019598 -0.016289 0.021284 -0.085728 -0.011214 7 8 9 10 11 12 1 C -0.058613 -0.000820 0.013426 -0.010108 -0.005375 0.034407 2 Si 0.025309 0.023634 0.002210 -0.016213 -0.024331 0.308811 3 C -0.015593 -0.075898 -0.017976 0.392721 0.394833 0.027482 4 C -0.032963 0.468520 0.386559 -0.040081 -0.029276 -0.020977 5 C 0.417996 -0.076110 -0.027479 0.015305 0.016674 -0.021150 6 H -0.039857 -0.008150 -0.001009 -0.000183 -0.000181 -0.000085 7 H 0.592495 0.007946 -0.008171 0.000922 -0.000210 -0.000998 8 H 0.007946 0.599935 -0.039811 0.007410 -0.010762 -0.000140 9 H -0.008171 -0.039811 0.604827 -0.011735 -0.000585 -0.000025 10 H 0.000922 0.007410 -0.011735 0.561347 -0.030131 -0.002427 11 H -0.000210 -0.010762 -0.000585 -0.030131 0.572382 0.000762 12 F -0.000998 -0.000140 -0.000025 -0.002427 0.000762 9.230548 13 C -0.000005 -0.001000 -0.000657 -0.003044 0.007336 -0.063613 14 C -0.000448 -0.000209 -0.000057 0.003389 -0.006289 0.014856 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000117 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000146 0.000031 0.000000 0.000878 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000409 19 H 0.000005 0.000038 -0.000004 0.000087 0.000710 0.000998 20 H -0.008964 -0.000131 -0.000196 -0.000028 0.000028 -0.001219 21 H 0.007831 0.000595 -0.000093 -0.000173 -0.000107 0.000798 13 14 15 16 17 18 1 C -0.042754 -0.020237 -0.002731 0.001409 -0.002155 -0.008934 2 Si 0.287015 -0.043156 0.006623 -0.002536 0.006534 -0.022858 3 C -0.027269 -0.017649 -0.002670 0.000431 0.000529 -0.000599 4 C 0.029961 0.021587 -0.001679 0.001060 -0.004291 -0.000512 5 C -0.033953 0.033679 -0.000428 -0.000639 0.000597 0.000975 6 H -0.001350 0.000584 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000005 -0.000448 0.000005 0.000000 0.000007 0.000010 8 H -0.001000 -0.000209 -0.000041 -0.000009 0.000146 0.000008 9 H -0.000657 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003044 0.003389 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007336 -0.006289 0.000117 -0.000100 0.000878 -0.000055 12 F -0.063613 0.014856 -0.000052 -0.000153 -0.000047 -0.000409 13 C 5.911218 -0.213346 -0.056809 -0.007560 -0.063458 0.408230 14 C -0.213346 5.461877 0.426701 0.384175 0.430536 -0.037712 15 H -0.056809 0.426701 0.575468 -0.031018 -0.034855 -0.005523 16 H -0.007560 0.384175 -0.031018 0.579880 -0.031282 -0.007470 17 H -0.063458 0.430536 -0.034855 -0.031282 0.573495 0.007676 18 H 0.408230 -0.037712 -0.005523 -0.007470 0.007676 0.572298 19 H 0.393412 -0.035527 0.007518 -0.008141 -0.004748 -0.031816 20 H -0.000878 0.004180 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006259 -0.009294 0.002337 -0.000077 0.000162 0.000776 19 20 21 1 C 0.001417 0.390879 0.397544 2 Si -0.008268 -0.046015 0.019598 3 C -0.013201 -0.003191 -0.016289 4 C -0.000754 0.014711 0.021284 5 C -0.000779 0.005582 -0.085728 6 H 0.000010 -0.001874 -0.011214 7 H 0.000005 -0.008964 0.007831 8 H 0.000038 -0.000131 0.000595 9 H -0.000004 -0.000196 -0.000093 10 H 0.000087 -0.000028 -0.000173 11 H 0.000710 0.000028 -0.000107 12 F 0.000998 -0.001219 0.000798 13 C 0.393412 -0.000878 0.006259 14 C -0.035527 0.004180 -0.009294 15 H 0.007518 -0.000063 0.002337 16 H -0.008141 -0.000002 -0.000077 17 H -0.004748 -0.000017 0.000162 18 H -0.031816 0.000081 0.000776 19 H 0.571092 -0.000091 -0.000058 20 H -0.000091 0.559546 -0.031275 21 H -0.000058 -0.031275 0.580868 Mulliken charges: 1 1 C -0.636923 2 Si 1.630773 3 C -0.722086 4 C -0.138059 5 C -0.215921 6 H 0.100800 7 H 0.113297 8 H 0.104848 9 H 0.100740 10 H 0.133020 11 H 0.113683 12 F -0.507367 13 C -0.527734 14 C -0.397638 15 H 0.117105 16 H 0.122034 17 H 0.120260 18 H 0.125876 19 H 0.128097 20 H 0.118938 21 H 0.116257 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401728 2 Si 1.630773 3 C -0.475384 4 C 0.067529 5 C -0.001823 12 F -0.507367 13 C -0.273761 14 C -0.038240 APT charges: 1 1 C -0.291420 2 Si 1.590055 3 C -0.290565 4 C 0.115905 5 C 0.116761 6 H -0.057663 7 H -0.039596 8 H -0.043226 9 H -0.053953 10 H -0.016323 11 H -0.003311 12 F -0.713654 13 C -0.273364 14 C 0.085196 15 H -0.014426 16 H -0.033147 17 H -0.014735 18 H -0.021423 19 H -0.022414 20 H -0.010538 21 H -0.008160 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310119 2 Si 1.590055 3 C -0.310199 4 C 0.018725 5 C 0.019503 12 F -0.713654 13 C -0.317200 14 C 0.022889 Electronic spatial extent (au): = 1261.0637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1595 Y= -1.8897 Z= 0.2178 Tot= 1.9089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2444 YY= -63.3088 ZZ= -57.1674 XY= 0.9039 XZ= -0.1738 YZ= 0.5818 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6624 YY= -4.4019 ZZ= 1.7395 XY= 0.9039 XZ= -0.1738 YZ= 0.5818 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6085 YYY= 2.5937 ZZZ= -1.9514 XYY= 1.7616 XXY= 7.1063 XXZ= -1.6438 XZZ= -2.3454 YZZ= 6.5702 YYZ= 1.9226 XYZ= -1.0141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1329 YYYY= -477.0635 ZZZZ= -333.0621 XXXY= -3.1342 XXXZ= -2.9987 YYYX= -1.3261 YYYZ= 0.2366 ZZZX= 1.0414 ZZZY= -3.3237 XXYY= -232.4526 XXZZ= -211.0384 YYZZ= -123.8164 XXYZ= -2.4066 YYXZ= 1.2723 ZZXY= -1.2889 N-N= 4.865961452104D+02 E-N=-2.449495056673D+03 KE= 6.240376655007D+02 Exact polarizability: 102.746 -1.185 85.441 0.204 0.954 86.916 Approx polarizability: 131.160 -1.751 123.912 0.035 -0.093 124.103 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 0.000019326 0.000043133 0.000023803 2 14 -0.000022735 -0.000010874 0.000060901 3 6 -0.000033737 0.000014209 0.000009030 4 6 0.000010820 0.000034834 -0.000033792 5 6 -0.000000573 -0.000037727 0.000016350 6 1 -0.000005785 -0.000010272 -0.000000514 7 1 0.000005845 -0.000007029 0.000007446 8 1 0.000005645 0.000000705 -0.000009951 9 1 0.000001202 0.000011080 -0.000004108 10 1 -0.000007151 0.000004216 0.000000276 11 1 -0.000003547 0.000001784 0.000002074 12 9 0.000058806 -0.000014332 -0.000025262 13 6 -0.000015249 -0.000017523 -0.000034784 14 6 -0.000014161 -0.000018718 -0.000002495 15 1 0.000005692 -0.000002518 -0.000005717 16 1 -0.000000114 -0.000000483 0.000007736 17 1 -0.000008995 -0.000000892 -0.000004271 18 1 -0.000005895 -0.000000511 -0.000006236 19 1 0.000003143 -0.000003812 -0.000005452 20 1 0.000005856 0.000006487 -0.000004317 21 1 0.000001609 0.000008243 0.000009281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060901 RMS 0.000018078 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 486.5620124043 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000012 0.000020 -0.000026 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) = -626.034462897 A.U. after 7 cycles NFock= 7 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 0.62998733D+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= 6.63D+01 1.75D+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= 4.45D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64780 -10.17171 -10.17086 -10.17077 Alpha occ. eigenvalues -- -10.16103 -10.15280 -10.15249 -5.27960 -3.64040 Alpha occ. eigenvalues -- -3.63688 -3.63620 -1.16474 -0.80763 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65126 -0.62395 -0.56998 -0.51305 Alpha occ. eigenvalues -- -0.47214 -0.46858 -0.45086 -0.43869 -0.43133 Alpha occ. eigenvalues -- -0.42214 -0.41152 -0.37844 -0.37626 -0.36812 Alpha occ. eigenvalues -- -0.35923 -0.35469 -0.34039 -0.33036 -0.28895 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00843 0.00790 0.01415 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03856 0.04259 0.04940 0.05360 0.05666 Alpha virt. eigenvalues -- 0.06873 0.07182 0.07508 0.08868 0.09006 Alpha virt. eigenvalues -- 0.09893 0.10223 0.10443 0.10903 0.12178 Alpha virt. eigenvalues -- 0.12252 0.12923 0.13107 0.13630 0.14208 Alpha virt. eigenvalues -- 0.14392 0.14939 0.15257 0.16146 0.17420 Alpha virt. eigenvalues -- 0.17596 0.18214 0.19564 0.20326 0.20786 Alpha virt. eigenvalues -- 0.21183 0.21915 0.22980 0.23766 0.24742 Alpha virt. eigenvalues -- 0.25465 0.26356 0.27791 0.28767 0.29159 Alpha virt. eigenvalues -- 0.29825 0.30378 0.31740 0.33203 0.34116 Alpha virt. eigenvalues -- 0.34239 0.34811 0.35663 0.36655 0.38197 Alpha virt. eigenvalues -- 0.38781 0.39356 0.41737 0.42025 0.43340 Alpha virt. eigenvalues -- 0.44566 0.46484 0.46956 0.47238 0.48663 Alpha virt. eigenvalues -- 0.52110 0.53038 0.53790 0.54473 0.55794 Alpha virt. eigenvalues -- 0.56757 0.57599 0.59124 0.60148 0.61176 Alpha virt. eigenvalues -- 0.62005 0.62497 0.63762 0.64075 0.65551 Alpha virt. eigenvalues -- 0.66370 0.67392 0.67783 0.70180 0.71170 Alpha virt. eigenvalues -- 0.71516 0.72973 0.73699 0.74208 0.74972 Alpha virt. eigenvalues -- 0.75098 0.75298 0.77343 0.78787 0.81036 Alpha virt. eigenvalues -- 0.82261 0.84581 0.87334 0.89115 0.90705 Alpha virt. eigenvalues -- 0.91401 0.93606 0.95332 0.96990 1.01123 Alpha virt. eigenvalues -- 1.02389 1.04560 1.05735 1.07059 1.09965 Alpha virt. eigenvalues -- 1.12111 1.14530 1.17265 1.18958 1.20854 Alpha virt. eigenvalues -- 1.23272 1.23727 1.25499 1.27670 1.29229 Alpha virt. eigenvalues -- 1.30109 1.31245 1.31618 1.34090 1.38596 Alpha virt. eigenvalues -- 1.38831 1.39748 1.39985 1.41729 1.45630 Alpha virt. eigenvalues -- 1.47298 1.48587 1.49198 1.50205 1.52294 Alpha virt. eigenvalues -- 1.58023 1.66651 1.67302 1.69504 1.70846 Alpha virt. eigenvalues -- 1.72900 1.76205 1.79949 1.81841 1.83328 Alpha virt. eigenvalues -- 1.84400 1.85642 1.86233 1.88303 1.89834 Alpha virt. eigenvalues -- 1.92629 1.94750 1.96186 1.99017 2.01754 Alpha virt. eigenvalues -- 2.04218 2.07636 2.09453 2.13559 2.14742 Alpha virt. eigenvalues -- 2.16231 2.17672 2.21135 2.22212 2.23656 Alpha virt. eigenvalues -- 2.25217 2.26023 2.26554 2.28113 2.30208 Alpha virt. eigenvalues -- 2.32148 2.33026 2.35840 2.36209 2.37931 Alpha virt. eigenvalues -- 2.40341 2.41696 2.44522 2.44955 2.46952 Alpha virt. eigenvalues -- 2.52236 2.55791 2.56866 2.61353 2.64130 Alpha virt. eigenvalues -- 2.72543 2.74242 2.74772 2.77023 2.78320 Alpha virt. eigenvalues -- 2.80599 2.81576 2.82766 2.83668 2.85120 Alpha virt. eigenvalues -- 2.86572 2.89626 2.91861 2.99942 3.02751 Alpha virt. eigenvalues -- 3.11914 3.20007 3.21969 3.23070 3.25784 Alpha virt. eigenvalues -- 3.27531 3.28595 3.32020 3.34376 3.38573 Alpha virt. eigenvalues -- 3.38815 3.41024 3.44249 3.45022 3.45770 Alpha virt. eigenvalues -- 3.49117 3.51562 3.53057 3.55014 3.55908 Alpha virt. eigenvalues -- 3.56995 3.59732 3.61083 3.62672 3.63834 Alpha virt. eigenvalues -- 3.64844 3.66610 3.68776 3.74357 3.75892 Alpha virt. eigenvalues -- 3.79429 3.81521 3.86311 3.89842 3.92616 Alpha virt. eigenvalues -- 4.18847 4.19487 4.21262 4.22514 4.23410 Alpha virt. eigenvalues -- 4.27922 4.31341 4.39636 4.41798 4.42431 Alpha virt. eigenvalues -- 4.46298 5.98011 6.39848 6.43018 6.48872 Alpha virt. eigenvalues -- 9.10150 9.10420 9.22912 9.28034 9.46736 Alpha virt. eigenvalues -- 11.54153 11.68315 11.73837 23.84950 23.89960 Alpha virt. eigenvalues -- 23.96670 23.99118 24.01633 24.05129 66.89881 Alpha virt. eigenvalues -- 141.47705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565459 0.297598 0.093153 -0.119241 0.139238 -0.027315 2 Si 0.297598 11.496726 0.258186 -0.067111 -0.130583 -0.003160 3 C 0.093153 0.258186 5.710495 0.046331 -0.023097 0.011674 4 C -0.119241 -0.067111 0.046331 5.393662 0.109011 -0.037332 5 C 0.139238 -0.130583 -0.023097 0.109011 5.465980 0.412216 6 H -0.027315 -0.003160 0.011674 -0.037332 0.412216 0.606391 7 H -0.058275 0.025311 -0.015512 -0.032903 0.417441 -0.039856 8 H -0.000736 0.023597 -0.075763 0.468303 -0.076184 -0.008218 9 H 0.013320 0.002186 -0.018023 0.386656 -0.027440 -0.000971 10 H -0.010142 -0.016175 0.392607 -0.040017 0.015340 -0.000183 11 H -0.005448 -0.024217 0.394917 -0.029459 0.016716 -0.000180 12 F 0.034491 0.308616 0.027459 -0.021020 -0.021034 -0.000086 13 C -0.042806 0.287788 -0.028129 0.029972 -0.034253 -0.001337 14 C -0.019855 -0.043709 -0.017361 0.021484 0.033748 0.000583 15 H -0.002735 0.006778 -0.002730 -0.001673 -0.000432 0.000027 16 H 0.001404 -0.002529 0.000434 0.001055 -0.000646 -0.000002 17 H -0.002150 0.006390 0.000564 -0.004273 0.000601 0.000003 18 H -0.008917 -0.022767 -0.000526 -0.000534 0.000965 -0.000000 19 H 0.001352 -0.008264 -0.013339 -0.000715 -0.000770 0.000010 20 H 0.391061 -0.046054 -0.003170 0.014589 0.005570 -0.001815 21 H 0.397632 0.019497 -0.016229 0.021387 -0.085917 -0.011260 7 8 9 10 11 12 1 C -0.058275 -0.000736 0.013320 -0.010142 -0.005448 0.034491 2 Si 0.025311 0.023597 0.002186 -0.016175 -0.024217 0.308616 3 C -0.015512 -0.075763 -0.018023 0.392607 0.394917 0.027459 4 C -0.032903 0.468303 0.386656 -0.040017 -0.029459 -0.021020 5 C 0.417441 -0.076184 -0.027440 0.015340 0.016716 -0.021034 6 H -0.039856 -0.008218 -0.000971 -0.000183 -0.000180 -0.000086 7 H 0.592731 0.007954 -0.008248 0.000923 -0.000213 -0.000990 8 H 0.007954 0.600195 -0.039824 0.007416 -0.010823 -0.000141 9 H -0.008248 -0.039824 0.604939 -0.011768 -0.000559 -0.000025 10 H 0.000923 0.007416 -0.011768 0.561454 -0.030175 -0.002443 11 H -0.000213 -0.010823 -0.000559 -0.030175 0.572582 0.000763 12 F -0.000990 -0.000141 -0.000025 -0.002443 0.000763 9.230912 13 C 0.000009 -0.000968 -0.000663 -0.002999 0.007336 -0.063511 14 C -0.000451 -0.000212 -0.000057 0.003402 -0.006299 0.014808 15 H 0.000005 -0.000039 -0.000002 -0.000030 0.000120 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000006 0.000144 0.000030 -0.000000 0.000875 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000385 19 H 0.000006 0.000039 -0.000004 0.000089 0.000718 0.000976 20 H -0.009070 -0.000136 -0.000194 -0.000028 0.000028 -0.001224 21 H 0.007829 0.000599 -0.000096 -0.000171 -0.000105 0.000805 13 14 15 16 17 18 1 C -0.042806 -0.019855 -0.002735 0.001404 -0.002150 -0.008917 2 Si 0.287788 -0.043709 0.006778 -0.002529 0.006390 -0.022767 3 C -0.028129 -0.017361 -0.002730 0.000434 0.000564 -0.000526 4 C 0.029972 0.021484 -0.001673 0.001055 -0.004273 -0.000534 5 C -0.034253 0.033748 -0.000432 -0.000646 0.000601 0.000965 6 H -0.001337 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000009 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000968 -0.000212 -0.000039 -0.000009 0.000144 0.000008 9 H -0.000663 -0.000057 -0.000002 -0.000001 0.000030 0.000008 10 H -0.002999 0.003402 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007336 -0.006299 0.000120 -0.000100 0.000875 -0.000055 12 F -0.063511 0.014808 -0.000052 -0.000152 -0.000047 -0.000385 13 C 5.910314 -0.212660 -0.057079 -0.007589 -0.063072 0.408142 14 C -0.212660 5.461374 0.426782 0.384200 0.430358 -0.037809 15 H -0.057079 0.426782 0.575560 -0.031036 -0.034841 -0.005433 16 H -0.007589 0.384200 -0.031036 0.579847 -0.031256 -0.007549 17 H -0.063072 0.430358 -0.034841 -0.031256 0.573337 0.007669 18 H 0.408142 -0.037809 -0.005433 -0.007549 0.007669 0.572374 19 H 0.393605 -0.035513 0.007520 -0.008057 -0.004831 -0.031823 20 H -0.000914 0.004170 -0.000064 -0.000002 -0.000017 0.000078 21 H 0.006450 -0.009386 0.002337 -0.000077 0.000160 0.000770 19 20 21 1 C 0.001352 0.391061 0.397632 2 Si -0.008264 -0.046054 0.019497 3 C -0.013339 -0.003170 -0.016229 4 C -0.000715 0.014589 0.021387 5 C -0.000770 0.005570 -0.085917 6 H 0.000010 -0.001815 -0.011260 7 H 0.000006 -0.009070 0.007829 8 H 0.000039 -0.000136 0.000599 9 H -0.000004 -0.000194 -0.000096 10 H 0.000089 -0.000028 -0.000171 11 H 0.000718 0.000028 -0.000105 12 F 0.000976 -0.001224 0.000805 13 C 0.393605 -0.000914 0.006450 14 C -0.035513 0.004170 -0.009386 15 H 0.007520 -0.000064 0.002337 16 H -0.008057 -0.000002 -0.000077 17 H -0.004831 -0.000017 0.000160 18 H -0.031823 0.000078 0.000770 19 H 0.571008 -0.000090 -0.000058 20 H -0.000090 0.559608 -0.031327 21 H -0.000058 -0.031327 0.580983 Mulliken charges: 1 1 C -0.637086 2 Si 1.631894 3 C -0.721941 4 C -0.138174 5 C -0.216472 6 H 0.100812 7 H 0.113292 8 H 0.104801 9 H 0.100736 10 H 0.132950 11 H 0.113577 12 F -0.507719 13 C -0.527637 14 C -0.397598 15 H 0.117016 16 H 0.122062 17 H 0.120349 18 H 0.125822 19 H 0.128140 20 H 0.118999 21 H 0.116178 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401910 2 Si 1.631894 3 C -0.475414 4 C 0.067362 5 C -0.002368 12 F -0.507719 13 C -0.273675 14 C -0.038171 APT charges: 1 1 C -0.291441 2 Si 1.590031 3 C -0.290851 4 C 0.116099 5 C 0.116932 6 H -0.057633 7 H -0.039701 8 H -0.043308 9 H -0.053966 10 H -0.016323 11 H -0.003319 12 F -0.713585 13 C -0.273352 14 C 0.085211 15 H -0.014425 16 H -0.033124 17 H -0.014706 18 H -0.021427 19 H -0.022443 20 H -0.010550 21 H -0.008120 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310112 2 Si 1.590031 3 C -0.310493 4 C 0.018825 5 C 0.019598 12 F -0.713585 13 C -0.317222 14 C 0.022956 Electronic spatial extent (au): = 1261.3028 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1636 Y= -1.8899 Z= 0.2215 Tot= 1.9098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2400 YY= -63.3060 ZZ= -57.1692 XY= 0.9033 XZ= -0.1723 YZ= 0.5848 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6651 YY= -4.4009 ZZ= 1.7359 XY= 0.9033 XZ= -0.1723 YZ= 0.5848 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6145 YYY= 2.5870 ZZZ= -1.9550 XYY= 1.7543 XXY= 7.1108 XXZ= -1.6339 XZZ= -2.3466 YZZ= 6.5644 YYZ= 1.9339 XYZ= -1.0179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3580 YYYY= -476.9904 ZZZZ= -333.2688 XXXY= -3.2129 XXXZ= -3.1803 YYYX= -1.4657 YYYZ= 0.2395 ZZZX= 0.9490 ZZZY= -3.3712 XXYY= -232.4749 XXZZ= -211.1138 YYZZ= -123.8247 XXYZ= -2.4127 YYXZ= 1.2602 ZZXY= -1.3203 N-N= 4.865620124043D+02 E-N=-2.449427590483D+03 KE= 6.240372402684D+02 Exact polarizability: 102.754 -1.174 85.438 0.219 0.957 86.925 Approx polarizability: 131.165 -1.734 123.897 0.054 -0.090 124.104 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 -0.000019323 -0.000045837 -0.000020587 2 14 0.000022408 0.000011090 -0.000059095 3 6 0.000033919 -0.000011457 -0.000008936 4 6 -0.000010434 -0.000034177 0.000032304 5 6 0.000001683 0.000036423 -0.000015956 6 1 0.000004915 0.000008503 -0.000001573 7 1 -0.000006449 0.000004653 -0.000005363 8 1 -0.000005211 0.000001139 0.000006313 9 1 -0.000002240 -0.000008623 0.000002987 10 1 0.000006763 -0.000000795 0.000001711 11 1 0.000003464 0.000002335 -0.000002790 12 9 -0.000058540 0.000014708 0.000030285 13 6 0.000014501 0.000018581 0.000035914 14 6 0.000013490 0.000017254 0.000000715 15 1 -0.000006331 0.000000916 0.000001769 16 1 0.000001985 0.000000633 -0.000009988 17 1 0.000008230 0.000002914 0.000002680 18 1 0.000006452 -0.000001458 0.000007487 19 1 -0.000002732 0.000005407 0.000008009 20 1 -0.000006040 -0.000012068 0.000005168 21 1 -0.000000508 -0.000010139 -0.000011052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059095 RMS 0.000018019 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 486.5650257505 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000001 -0.000001 0.000020 Rot= 1.000000 0.000021 0.000002 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) = -626.034462814 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 0.63116449D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.06D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17175 -10.17084 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15269 -10.15263 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80765 -0.76291 Alpha occ. eigenvalues -- -0.71200 -0.65127 -0.62394 -0.56999 -0.51306 Alpha occ. eigenvalues -- -0.47216 -0.46858 -0.45085 -0.43868 -0.43133 Alpha occ. eigenvalues -- -0.42215 -0.41152 -0.37844 -0.37625 -0.36812 Alpha occ. eigenvalues -- -0.35922 -0.35469 -0.34040 -0.33039 -0.28894 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01415 0.01737 0.02557 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04940 0.05359 0.05668 Alpha virt. eigenvalues -- 0.06875 0.07179 0.07509 0.08868 0.09006 Alpha virt. eigenvalues -- 0.09893 0.10222 0.10451 0.10889 0.12183 Alpha virt. eigenvalues -- 0.12251 0.12924 0.13109 0.13629 0.14209 Alpha virt. eigenvalues -- 0.14388 0.14939 0.15253 0.16148 0.17425 Alpha virt. eigenvalues -- 0.17595 0.18218 0.19564 0.20342 0.20773 Alpha virt. eigenvalues -- 0.21186 0.21913 0.22980 0.23768 0.24741 Alpha virt. eigenvalues -- 0.25464 0.26357 0.27790 0.28764 0.29161 Alpha virt. eigenvalues -- 0.29819 0.30377 0.31742 0.33200 0.34117 Alpha virt. eigenvalues -- 0.34233 0.34822 0.35661 0.36658 0.38196 Alpha virt. eigenvalues -- 0.38776 0.39362 0.41737 0.42024 0.43338 Alpha virt. eigenvalues -- 0.44566 0.46481 0.46953 0.47242 0.48662 Alpha virt. eigenvalues -- 0.52108 0.53037 0.53795 0.54473 0.55795 Alpha virt. eigenvalues -- 0.56757 0.57600 0.59132 0.60149 0.61162 Alpha virt. eigenvalues -- 0.62016 0.62495 0.63768 0.64071 0.65544 Alpha virt. eigenvalues -- 0.66368 0.67403 0.67780 0.70182 0.71175 Alpha virt. eigenvalues -- 0.71519 0.72952 0.73694 0.74222 0.74965 Alpha virt. eigenvalues -- 0.75098 0.75302 0.77354 0.78800 0.81007 Alpha virt. eigenvalues -- 0.82275 0.84567 0.87336 0.89131 0.90705 Alpha virt. eigenvalues -- 0.91391 0.93594 0.95341 0.96981 1.01132 Alpha virt. eigenvalues -- 1.02401 1.04563 1.05708 1.07071 1.09966 Alpha virt. eigenvalues -- 1.12124 1.14538 1.17269 1.18960 1.20854 Alpha virt. eigenvalues -- 1.23242 1.23724 1.25506 1.27673 1.29226 Alpha virt. eigenvalues -- 1.30107 1.31252 1.31611 1.34085 1.38600 Alpha virt. eigenvalues -- 1.38837 1.39746 1.39974 1.41732 1.45640 Alpha virt. eigenvalues -- 1.47307 1.48572 1.49197 1.50209 1.52310 Alpha virt. eigenvalues -- 1.58020 1.66669 1.67308 1.69500 1.70847 Alpha virt. eigenvalues -- 1.72897 1.76212 1.79931 1.81843 1.83331 Alpha virt. eigenvalues -- 1.84408 1.85632 1.86227 1.88306 1.89845 Alpha virt. eigenvalues -- 1.92627 1.94726 1.96220 1.98983 2.01756 Alpha virt. eigenvalues -- 2.04217 2.07621 2.09445 2.13572 2.14782 Alpha virt. eigenvalues -- 2.16202 2.17674 2.21130 2.22203 2.23644 Alpha virt. eigenvalues -- 2.25219 2.26028 2.26537 2.28127 2.30208 Alpha virt. eigenvalues -- 2.32151 2.33030 2.35843 2.36205 2.37932 Alpha virt. eigenvalues -- 2.40352 2.41722 2.44505 2.44933 2.46970 Alpha virt. eigenvalues -- 2.52258 2.55803 2.56879 2.61338 2.64123 Alpha virt. eigenvalues -- 2.72544 2.74238 2.74766 2.77024 2.78321 Alpha virt. eigenvalues -- 2.80600 2.81571 2.82772 2.83653 2.85123 Alpha virt. eigenvalues -- 2.86567 2.89626 2.91888 2.99964 3.02759 Alpha virt. eigenvalues -- 3.11908 3.19979 3.21957 3.23074 3.25844 Alpha virt. eigenvalues -- 3.27512 3.28605 3.32005 3.34370 3.38597 Alpha virt. eigenvalues -- 3.38826 3.41035 3.44246 3.44997 3.45775 Alpha virt. eigenvalues -- 3.49125 3.51538 3.53084 3.55052 3.55901 Alpha virt. eigenvalues -- 3.56994 3.59738 3.61089 3.62666 3.63846 Alpha virt. eigenvalues -- 3.64844 3.66589 3.68742 3.74371 3.75894 Alpha virt. eigenvalues -- 3.79432 3.81484 3.86310 3.89838 3.92618 Alpha virt. eigenvalues -- 4.18849 4.19491 4.21255 4.22516 4.23415 Alpha virt. eigenvalues -- 4.27918 4.31340 4.39642 4.41814 4.42417 Alpha virt. eigenvalues -- 4.46294 5.98006 6.39847 6.43016 6.48869 Alpha virt. eigenvalues -- 9.10149 9.10414 9.22909 9.28031 9.46735 Alpha virt. eigenvalues -- 11.54147 11.68302 11.73856 23.84952 23.89963 Alpha virt. eigenvalues -- 23.96666 23.99123 24.01629 24.05134 66.89882 Alpha virt. eigenvalues -- 141.47700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566342 0.297567 0.092702 -0.119625 0.139281 -0.027264 2 Si 0.297567 11.496898 0.258639 -0.067431 -0.130689 -0.003164 3 C 0.092702 0.258639 5.709189 0.046473 -0.022249 0.011709 4 C -0.119625 -0.067431 0.046473 5.393300 0.109816 -0.037381 5 C 0.139281 -0.130689 -0.022249 0.109816 5.464214 0.412181 6 H -0.027264 -0.003164 0.011709 -0.037381 0.412181 0.606424 7 H -0.058311 0.025317 -0.015545 -0.032918 0.417534 -0.039860 8 H -0.000683 0.023585 -0.075769 0.468383 -0.076267 -0.008210 9 H 0.013272 0.002229 -0.018101 0.386619 -0.027309 -0.000975 10 H -0.010057 -0.016229 0.392750 -0.040073 0.015263 -0.000183 11 H -0.005419 -0.024237 0.394881 -0.029360 0.016633 -0.000180 12 F 0.034425 0.308748 0.027571 -0.021022 -0.021142 -0.000086 13 C -0.042584 0.287655 -0.028216 0.030141 -0.034227 -0.001339 14 C -0.020056 -0.043841 -0.017144 0.021475 0.033794 0.000581 15 H -0.002717 0.006686 -0.002687 -0.001685 -0.000436 0.000026 16 H 0.001408 -0.002535 0.000430 0.001060 -0.000645 -0.000002 17 H -0.002174 0.006508 0.000545 -0.004308 0.000615 0.000003 18 H -0.008970 -0.022895 -0.000572 -0.000528 0.001017 -0.000000 19 H 0.001393 -0.008141 -0.013242 -0.000751 -0.000796 0.000011 20 H 0.390953 -0.046082 -0.003194 0.014640 0.005669 -0.001822 21 H 0.397500 0.019595 -0.016283 0.021299 -0.085718 -0.011266 7 8 9 10 11 12 1 C -0.058311 -0.000683 0.013272 -0.010057 -0.005419 0.034425 2 Si 0.025317 0.023585 0.002229 -0.016229 -0.024237 0.308748 3 C -0.015545 -0.075769 -0.018101 0.392750 0.394881 0.027571 4 C -0.032918 0.468383 0.386619 -0.040073 -0.029360 -0.021022 5 C 0.417534 -0.076267 -0.027309 0.015263 0.016633 -0.021142 6 H -0.039860 -0.008210 -0.000975 -0.000183 -0.000180 -0.000086 7 H 0.592723 0.007955 -0.008239 0.000922 -0.000213 -0.000988 8 H 0.007955 0.600127 -0.039816 0.007411 -0.010827 -0.000140 9 H -0.008239 -0.039816 0.604884 -0.011759 -0.000552 -0.000024 10 H 0.000922 0.007411 -0.011759 0.561422 -0.030173 -0.002414 11 H -0.000213 -0.010827 -0.000552 -0.030173 0.572500 0.000759 12 F -0.000988 -0.000140 -0.000024 -0.002414 0.000759 9.230827 13 C 0.000002 -0.000965 -0.000662 -0.003001 0.007372 -0.063568 14 C -0.000451 -0.000223 -0.000058 0.003382 -0.006325 0.014827 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000147 0.000031 -0.000000 0.000883 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000402 19 H 0.000006 0.000038 -0.000004 0.000087 0.000711 0.000993 20 H -0.009061 -0.000135 -0.000195 -0.000028 0.000028 -0.001232 21 H 0.007831 0.000600 -0.000095 -0.000171 -0.000105 0.000809 13 14 15 16 17 18 1 C -0.042584 -0.020056 -0.002717 0.001408 -0.002174 -0.008970 2 Si 0.287655 -0.043841 0.006686 -0.002535 0.006508 -0.022895 3 C -0.028216 -0.017144 -0.002687 0.000430 0.000545 -0.000572 4 C 0.030141 0.021475 -0.001685 0.001060 -0.004308 -0.000528 5 C -0.034227 0.033794 -0.000436 -0.000645 0.000615 0.001017 6 H -0.001339 0.000581 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000965 -0.000223 -0.000040 -0.000010 0.000147 0.000008 9 H -0.000662 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003001 0.003382 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007372 -0.006325 0.000118 -0.000101 0.000883 -0.000055 12 F -0.063568 0.014827 -0.000052 -0.000153 -0.000047 -0.000402 13 C 5.910581 -0.212909 -0.056770 -0.007590 -0.063425 0.408168 14 C -0.212909 5.461751 0.426619 0.384211 0.430528 -0.037635 15 H -0.056770 0.426619 0.575438 -0.031016 -0.034845 -0.005522 16 H -0.007590 0.384211 -0.031016 0.579857 -0.031281 -0.007471 17 H -0.063425 0.430528 -0.034845 -0.031281 0.573486 0.007674 18 H 0.408168 -0.037635 -0.005522 -0.007471 0.007674 0.572314 19 H 0.393499 -0.035649 0.007518 -0.008138 -0.004746 -0.031822 20 H -0.000922 0.004198 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006367 -0.009353 0.002328 -0.000077 0.000162 0.000776 19 20 21 1 C 0.001393 0.390953 0.397500 2 Si -0.008141 -0.046082 0.019595 3 C -0.013242 -0.003194 -0.016283 4 C -0.000751 0.014640 0.021299 5 C -0.000796 0.005669 -0.085718 6 H 0.000011 -0.001822 -0.011266 7 H 0.000006 -0.009061 0.007831 8 H 0.000038 -0.000135 0.000600 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000171 11 H 0.000711 0.000028 -0.000105 12 F 0.000993 -0.001232 0.000809 13 C 0.393499 -0.000922 0.006367 14 C -0.035649 0.004198 -0.009353 15 H 0.007518 -0.000064 0.002328 16 H -0.008138 -0.000002 -0.000077 17 H -0.004746 -0.000017 0.000162 18 H -0.031822 0.000080 0.000776 19 H 0.571106 -0.000091 -0.000058 20 H -0.000091 0.559641 -0.031333 21 H -0.000058 -0.031333 0.581047 Mulliken charges: 1 1 C -0.636981 2 Si 1.631815 3 C -0.721886 4 C -0.138123 5 C -0.216539 6 H 0.100797 7 H 0.113274 8 H 0.104831 9 H 0.100749 10 H 0.132928 11 H 0.113664 12 F -0.507688 13 C -0.527607 14 C -0.397721 15 H 0.117124 16 H 0.122051 17 H 0.120256 18 H 0.125866 19 H 0.128075 20 H 0.118969 21 H 0.116146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401866 2 Si 1.631815 3 C -0.475293 4 C 0.067456 5 C -0.002468 12 F -0.507688 13 C -0.273666 14 C -0.038290 APT charges: 1 1 C -0.291578 2 Si 1.590103 3 C -0.290712 4 C 0.116015 5 C 0.116967 6 H -0.057640 7 H -0.039696 8 H -0.043288 9 H -0.053945 10 H -0.016296 11 H -0.003307 12 F -0.713620 13 C -0.273374 14 C 0.085217 15 H -0.014425 16 H -0.033134 17 H -0.014730 18 H -0.021440 19 H -0.022418 20 H -0.010568 21 H -0.008132 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310278 2 Si 1.590103 3 C -0.310314 4 C 0.018782 5 C 0.019631 12 F -0.713620 13 C -0.317232 14 C 0.022928 Electronic spatial extent (au): = 1261.2669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1619 Y= -1.8903 Z= 0.2157 Tot= 1.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2423 YY= -63.3078 ZZ= -57.1673 XY= 0.9035 XZ= -0.1743 YZ= 0.5782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6635 YY= -4.4020 ZZ= 1.7385 XY= 0.9035 XZ= -0.1743 YZ= 0.5782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6119 YYY= 2.5863 ZZZ= -1.9525 XYY= 1.7590 XXY= 7.1099 XXZ= -1.6449 XZZ= -2.3468 YZZ= 6.5689 YYZ= 1.9226 XYZ= -1.0131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2774 YYYY= -477.0708 ZZZZ= -333.2197 XXXY= -3.1516 XXXZ= -3.0292 YYYX= -1.3893 YYYZ= 0.1632 ZZZX= 1.0121 ZZZY= -3.4382 XXYY= -232.4782 XXZZ= -211.0928 YYZZ= -123.8265 XXYZ= -2.4347 YYXZ= 1.2910 ZZXY= -1.3008 N-N= 4.865650257505D+02 E-N=-2.449433388871D+03 KE= 6.240372639339D+02 Exact polarizability: 102.749 -1.181 85.442 0.205 0.965 86.923 Approx polarizability: 131.158 -1.744 123.904 0.033 -0.076 124.103 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 0.000021374 -0.000056759 0.000029152 2 14 0.000002891 0.000010422 0.000116114 3 6 -0.000003034 0.000042881 0.000033694 4 6 -0.000032063 -0.000007636 0.000005319 5 6 0.000017414 0.000020284 -0.000027615 6 1 0.000007121 0.000004838 -0.000005048 7 1 -0.000004542 0.000003593 -0.000005376 8 1 -0.000006536 0.000002224 0.000002193 9 1 -0.000004933 -0.000004752 -0.000001657 10 1 0.000001981 0.000007823 0.000009724 11 1 0.000000375 0.000010804 -0.000001984 12 9 -0.000010084 -0.000015457 -0.000105012 13 6 -0.000001327 0.000002617 -0.000032885 14 6 0.000004322 0.000003900 -0.000004393 15 1 0.000007570 -0.000000747 -0.000005891 16 1 0.000001337 0.000000714 0.000007575 17 1 -0.000007082 0.000001356 -0.000004793 18 1 -0.000005848 0.000001416 -0.000006940 19 1 0.000006061 -0.000002114 -0.000006091 20 1 0.000001187 -0.000013938 0.000010041 21 1 0.000003816 -0.000011469 -0.000006126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116114 RMS 0.000024439 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 486.5931371952 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000001 0.000001 -0.000020 Rot= 1.000000 -0.000021 -0.000002 -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) = -626.034462847 A.U. after 6 cycles NFock= 6 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 0.62832125D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.29D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64782 -10.17172 -10.17088 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15287 -10.15248 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16476 -0.80774 -0.76292 Alpha occ. eigenvalues -- -0.71198 -0.65123 -0.62393 -0.57007 -0.51307 Alpha occ. eigenvalues -- -0.47215 -0.46862 -0.45084 -0.43870 -0.43131 Alpha occ. eigenvalues -- -0.42216 -0.41153 -0.37842 -0.37625 -0.36811 Alpha occ. eigenvalues -- -0.35921 -0.35474 -0.34037 -0.33049 -0.28897 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00841 0.00791 0.01414 0.01734 0.02561 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04937 0.05364 0.05668 Alpha virt. eigenvalues -- 0.06874 0.07182 0.07508 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09891 0.10223 0.10441 0.10907 0.12180 Alpha virt. eigenvalues -- 0.12248 0.12926 0.13102 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14393 0.14943 0.15258 0.16143 0.17422 Alpha virt. eigenvalues -- 0.17597 0.18213 0.19567 0.20328 0.20783 Alpha virt. eigenvalues -- 0.21178 0.21918 0.22978 0.23763 0.24737 Alpha virt. eigenvalues -- 0.25461 0.26353 0.27765 0.28768 0.29159 Alpha virt. eigenvalues -- 0.29827 0.30378 0.31741 0.33210 0.34109 Alpha virt. eigenvalues -- 0.34244 0.34817 0.35670 0.36661 0.38199 Alpha virt. eigenvalues -- 0.38775 0.39369 0.41727 0.42022 0.43335 Alpha virt. eigenvalues -- 0.44567 0.46490 0.46949 0.47241 0.48661 Alpha virt. eigenvalues -- 0.52129 0.53042 0.53809 0.54474 0.55810 Alpha virt. eigenvalues -- 0.56762 0.57606 0.59140 0.60173 0.61172 Alpha virt. eigenvalues -- 0.62015 0.62495 0.63762 0.64070 0.65542 Alpha virt. eigenvalues -- 0.66375 0.67388 0.67775 0.70193 0.71181 Alpha virt. eigenvalues -- 0.71528 0.72976 0.73696 0.74207 0.74966 Alpha virt. eigenvalues -- 0.75105 0.75304 0.77349 0.78785 0.81033 Alpha virt. eigenvalues -- 0.82258 0.84551 0.87352 0.89118 0.90705 Alpha virt. eigenvalues -- 0.91397 0.93590 0.95351 0.96932 1.01123 Alpha virt. eigenvalues -- 1.02389 1.04587 1.05730 1.07083 1.09999 Alpha virt. eigenvalues -- 1.12115 1.14535 1.17297 1.18958 1.20859 Alpha virt. eigenvalues -- 1.23269 1.23717 1.25512 1.27675 1.29228 Alpha virt. eigenvalues -- 1.30105 1.31265 1.31626 1.34021 1.38569 Alpha virt. eigenvalues -- 1.38831 1.39735 1.39997 1.41709 1.45639 Alpha virt. eigenvalues -- 1.47302 1.48583 1.49182 1.50188 1.52295 Alpha virt. eigenvalues -- 1.58040 1.66654 1.67325 1.69534 1.70866 Alpha virt. eigenvalues -- 1.72898 1.76211 1.79945 1.81842 1.83333 Alpha virt. eigenvalues -- 1.84396 1.85643 1.86250 1.88305 1.89877 Alpha virt. eigenvalues -- 1.92624 1.94774 1.96192 1.99036 2.01792 Alpha virt. eigenvalues -- 2.04212 2.07656 2.09471 2.13570 2.14742 Alpha virt. eigenvalues -- 2.16245 2.17679 2.21140 2.22215 2.23680 Alpha virt. eigenvalues -- 2.25201 2.26068 2.26556 2.28133 2.30190 Alpha virt. eigenvalues -- 2.32133 2.33038 2.35848 2.36219 2.37933 Alpha virt. eigenvalues -- 2.40361 2.41735 2.44532 2.44941 2.46954 Alpha virt. eigenvalues -- 2.52243 2.55841 2.56828 2.61378 2.64122 Alpha virt. eigenvalues -- 2.72548 2.74231 2.74758 2.77028 2.78306 Alpha virt. eigenvalues -- 2.80606 2.81601 2.82766 2.83681 2.85133 Alpha virt. eigenvalues -- 2.86584 2.89649 2.91923 2.99935 3.02734 Alpha virt. eigenvalues -- 3.11927 3.20017 3.22013 3.23081 3.25839 Alpha virt. eigenvalues -- 3.27634 3.28656 3.32027 3.34383 3.38626 Alpha virt. eigenvalues -- 3.38833 3.41051 3.44277 3.45048 3.45841 Alpha virt. eigenvalues -- 3.49127 3.51558 3.53040 3.55008 3.55864 Alpha virt. eigenvalues -- 3.56907 3.59732 3.61060 3.62670 3.63842 Alpha virt. eigenvalues -- 3.64875 3.66615 3.68764 3.74346 3.75803 Alpha virt. eigenvalues -- 3.79423 3.81489 3.86292 3.89816 3.92642 Alpha virt. eigenvalues -- 4.18880 4.19511 4.21270 4.22516 4.23412 Alpha virt. eigenvalues -- 4.27857 4.31282 4.39675 4.41820 4.42459 Alpha virt. eigenvalues -- 4.46293 5.98020 6.39846 6.43016 6.48871 Alpha virt. eigenvalues -- 9.10149 9.10414 9.22894 9.28032 9.46733 Alpha virt. eigenvalues -- 11.54146 11.68305 11.73882 23.84947 23.89964 Alpha virt. eigenvalues -- 23.96676 23.99091 24.01642 24.05177 66.89882 Alpha virt. eigenvalues -- 141.47714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565178 0.298490 0.093456 -0.119631 0.139130 -0.027168 2 Si 0.298490 11.495754 0.258674 -0.067042 -0.130035 -0.003135 3 C 0.093456 0.258674 5.711208 0.046188 -0.024580 0.011760 4 C -0.119631 -0.067042 0.046188 5.392727 0.110230 -0.037395 5 C 0.139130 -0.130035 -0.024580 0.110230 5.464748 0.412098 6 H -0.027168 -0.003135 0.011760 -0.037395 0.412098 0.606292 7 H -0.058576 0.025303 -0.015560 -0.032947 0.417901 -0.039853 8 H -0.000873 0.023646 -0.075893 0.468441 -0.076027 -0.008158 9 H 0.013474 0.002168 -0.017897 0.386595 -0.027610 -0.001006 10 H -0.010194 -0.016159 0.392577 -0.040024 0.015382 -0.000183 11 H -0.005404 -0.024310 0.394870 -0.029374 0.016757 -0.000181 12 F 0.034472 0.308679 0.027368 -0.020974 -0.021042 -0.000085 13 C -0.042974 0.287145 -0.027181 0.029793 -0.033979 -0.001348 14 C -0.020036 -0.043024 -0.017865 0.021595 0.033634 0.000586 15 H -0.002749 0.006715 -0.002714 -0.001667 -0.000424 0.000027 16 H 0.001406 -0.002529 0.000435 0.001055 -0.000640 -0.000002 17 H -0.002131 0.006416 0.000548 -0.004257 0.000583 0.000003 18 H -0.008881 -0.022730 -0.000552 -0.000518 0.000924 -0.000000 19 H 0.001375 -0.008391 -0.013298 -0.000718 -0.000752 0.000010 20 H 0.390987 -0.045987 -0.003167 0.014660 0.005483 -0.001868 21 H 0.397675 0.019499 -0.016235 0.021374 -0.085928 -0.011209 7 8 9 10 11 12 1 C -0.058576 -0.000873 0.013474 -0.010194 -0.005404 0.034472 2 Si 0.025303 0.023646 0.002168 -0.016159 -0.024310 0.308679 3 C -0.015560 -0.075893 -0.017897 0.392577 0.394870 0.027368 4 C -0.032947 0.468441 0.386595 -0.040024 -0.029374 -0.020974 5 C 0.417901 -0.076027 -0.027610 0.015382 0.016757 -0.021042 6 H -0.039853 -0.008158 -0.001006 -0.000183 -0.000181 -0.000085 7 H 0.592502 0.007946 -0.008180 0.000922 -0.000211 -0.001001 8 H 0.007946 0.600003 -0.039819 0.007415 -0.010758 -0.000141 9 H -0.008180 -0.039819 0.604883 -0.011745 -0.000592 -0.000026 10 H 0.000922 0.007415 -0.011745 0.561379 -0.030133 -0.002457 11 H -0.000211 -0.010758 -0.000592 -0.030133 0.572464 0.000766 12 F -0.001001 -0.000141 -0.000026 -0.002457 0.000766 9.230631 13 C 0.000002 -0.001002 -0.000658 -0.003042 0.007300 -0.063555 14 C -0.000448 -0.000199 -0.000056 0.003408 -0.006264 0.014837 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000143 0.000031 -0.000000 0.000870 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000392 19 H 0.000005 0.000039 -0.000004 0.000088 0.000718 0.000981 20 H -0.008973 -0.000131 -0.000196 -0.000028 0.000028 -0.001210 21 H 0.007829 0.000593 -0.000094 -0.000173 -0.000107 0.000795 13 14 15 16 17 18 1 C -0.042974 -0.020036 -0.002749 0.001406 -0.002131 -0.008881 2 Si 0.287145 -0.043024 0.006715 -0.002529 0.006416 -0.022730 3 C -0.027181 -0.017865 -0.002714 0.000435 0.000548 -0.000552 4 C 0.029793 0.021595 -0.001667 0.001055 -0.004257 -0.000518 5 C -0.033979 0.033634 -0.000424 -0.000640 0.000583 0.000924 6 H -0.001348 0.000586 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.001002 -0.000199 -0.000041 -0.000009 0.000143 0.000008 9 H -0.000658 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003042 0.003408 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007300 -0.006264 0.000119 -0.000100 0.000870 -0.000055 12 F -0.063555 0.014837 -0.000052 -0.000153 -0.000047 -0.000392 13 C 5.910950 -0.213097 -0.057118 -0.007559 -0.063105 0.408203 14 C -0.213097 5.461500 0.426863 0.384164 0.430367 -0.037885 15 H -0.057118 0.426863 0.575590 -0.031039 -0.034851 -0.005433 16 H -0.007559 0.384164 -0.031039 0.579870 -0.031257 -0.007548 17 H -0.063105 0.430367 -0.034851 -0.031257 0.573347 0.007671 18 H 0.408203 -0.037885 -0.005433 -0.007548 0.007671 0.572358 19 H 0.393519 -0.035391 0.007520 -0.008060 -0.004833 -0.031817 20 H -0.000870 0.004152 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006342 -0.009328 0.002347 -0.000077 0.000160 0.000770 19 20 21 1 C 0.001375 0.390987 0.397675 2 Si -0.008391 -0.045987 0.019499 3 C -0.013298 -0.003167 -0.016235 4 C -0.000718 0.014660 0.021374 5 C -0.000752 0.005483 -0.085928 6 H 0.000010 -0.001868 -0.011209 7 H 0.000005 -0.008973 0.007829 8 H 0.000039 -0.000131 0.000593 9 H -0.000004 -0.000196 -0.000094 10 H 0.000088 -0.000028 -0.000173 11 H 0.000718 0.000028 -0.000107 12 F 0.000981 -0.001210 0.000795 13 C 0.393519 -0.000870 0.006342 14 C -0.035391 0.004152 -0.009328 15 H 0.007520 -0.000064 0.002347 16 H -0.008060 -0.000002 -0.000077 17 H -0.004833 -0.000017 0.000160 18 H -0.031817 0.000079 0.000770 19 H 0.570994 -0.000090 -0.000058 20 H -0.000090 0.559513 -0.031269 21 H -0.000058 -0.031269 0.580803 Mulliken charges: 1 1 C -0.637028 2 Si 1.630853 3 C -0.722144 4 C -0.138111 5 C -0.215852 6 H 0.100814 7 H 0.113315 8 H 0.104818 9 H 0.100727 10 H 0.133042 11 H 0.113596 12 F -0.507396 13 C -0.527766 14 C -0.397514 15 H 0.116996 16 H 0.122044 17 H 0.120353 18 H 0.125832 19 H 0.128162 20 H 0.118968 21 H 0.116288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401771 2 Si 1.630853 3 C -0.475505 4 C 0.067433 5 C -0.001723 12 F -0.507396 13 C -0.273772 14 C -0.038120 APT charges: 1 1 C -0.291284 2 Si 1.589982 3 C -0.290703 4 C 0.115987 5 C 0.116726 6 H -0.057656 7 H -0.039600 8 H -0.043246 9 H -0.053974 10 H -0.016350 11 H -0.003324 12 F -0.713619 13 C -0.273341 14 C 0.085190 15 H -0.014426 16 H -0.033136 17 H -0.014710 18 H -0.021410 19 H -0.022438 20 H -0.010521 21 H -0.008147 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309951 2 Si 1.589982 3 C -0.310377 4 C 0.018767 5 C 0.019470 12 F -0.713619 13 C -0.317189 14 C 0.022917 Electronic spatial extent (au): = 1261.0995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1613 Y= -1.8893 Z= 0.2236 Tot= 1.9093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2421 YY= -63.3070 ZZ= -57.1693 XY= 0.9037 XZ= -0.1717 YZ= 0.5884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6640 YY= -4.4009 ZZ= 1.7368 XY= 0.9037 XZ= -0.1717 YZ= 0.5884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6111 YYY= 2.5943 ZZZ= -1.9539 XYY= 1.7569 XXY= 7.1072 XXZ= -1.6328 XZZ= -2.3452 YZZ= 6.5657 YYZ= 1.9340 XYZ= -1.0189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2130 YYYY= -476.9830 ZZZZ= -333.1112 XXXY= -3.1956 XXXZ= -3.1498 YYYX= -1.4024 YYYZ= 0.3129 ZZZX= 0.9784 ZZZY= -3.2566 XXYY= -232.4493 XXZZ= -211.0593 YYZZ= -123.8146 XXYZ= -2.3847 YYXZ= 1.2415 ZZXY= -1.3083 N-N= 4.865931371952D+02 E-N=-2.449489271163D+03 KE= 6.240376451587D+02 Exact polarizability: 102.751 -1.178 85.437 0.219 0.945 86.919 Approx polarizability: 131.167 -1.740 123.905 0.056 -0.107 124.105 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 -0.000020986 0.000054031 -0.000026499 2 14 -0.000003353 -0.000009852 -0.000114437 3 6 0.000003075 -0.000040073 -0.000034133 4 6 0.000032231 0.000008672 -0.000006782 5 6 -0.000016839 -0.000021500 0.000027955 6 1 -0.000007619 -0.000006950 0.000003285 7 1 0.000004191 -0.000005351 0.000007419 8 1 0.000006701 -0.000001134 -0.000005579 9 1 0.000004329 0.000007100 0.000000178 10 1 -0.000002475 -0.000004678 -0.000007625 11 1 -0.000000179 -0.000006232 0.000001739 12 9 0.000010202 0.000015553 0.000109999 13 6 0.000000539 -0.000001445 0.000033961 14 6 -0.000004860 -0.000005069 0.000002666 15 1 -0.000008076 -0.000000897 0.000002213 16 1 0.000000061 -0.000000651 -0.000009817 17 1 0.000006492 0.000000497 0.000002841 18 1 0.000006463 -0.000003422 0.000008095 19 1 -0.000005565 0.000003658 0.000008812 20 1 -0.000001191 0.000008680 -0.000008871 21 1 -0.000003140 0.000009064 0.000004580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114437 RMS 0.000024434 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 486.5420098584 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000095 -0.000123 0.000007 Rot= 1.000000 -0.000001 -0.000002 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) = -626.034462640 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 0.63018236D+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= 6.63D+01 1.75D+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= 4.46D+00 2.55D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.13D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10969 -24.64792 -10.17173 -10.17085 -10.17076 Alpha occ. eigenvalues -- -10.16101 -10.15278 -10.15254 -5.27964 -3.64044 Alpha occ. eigenvalues -- -3.63692 -3.63625 -1.16482 -0.80770 -0.76285 Alpha occ. eigenvalues -- -0.71199 -0.65126 -0.62393 -0.57003 -0.51309 Alpha occ. eigenvalues -- -0.47217 -0.46860 -0.45080 -0.43864 -0.43133 Alpha occ. eigenvalues -- -0.42219 -0.41157 -0.37849 -0.37624 -0.36809 Alpha occ. eigenvalues -- -0.35921 -0.35473 -0.34039 -0.33045 -0.28893 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01412 0.01736 0.02560 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04937 0.05363 0.05669 Alpha virt. eigenvalues -- 0.06876 0.07177 0.07509 0.08869 0.09008 Alpha virt. eigenvalues -- 0.09892 0.10221 0.10447 0.10897 0.12181 Alpha virt. eigenvalues -- 0.12247 0.12926 0.13104 0.13627 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14941 0.15250 0.16148 0.17426 Alpha virt. eigenvalues -- 0.17593 0.18214 0.19566 0.20330 0.20773 Alpha virt. eigenvalues -- 0.21184 0.21905 0.22975 0.23764 0.24736 Alpha virt. eigenvalues -- 0.25467 0.26354 0.27775 0.28766 0.29160 Alpha virt. eigenvalues -- 0.29821 0.30378 0.31738 0.33205 0.34111 Alpha virt. eigenvalues -- 0.34237 0.34819 0.35660 0.36666 0.38195 Alpha virt. eigenvalues -- 0.38773 0.39368 0.41734 0.42026 0.43334 Alpha virt. eigenvalues -- 0.44561 0.46484 0.46949 0.47244 0.48665 Alpha virt. eigenvalues -- 0.52121 0.53029 0.53799 0.54462 0.55802 Alpha virt. eigenvalues -- 0.56757 0.57597 0.59133 0.60161 0.61163 Alpha virt. eigenvalues -- 0.62010 0.62496 0.63763 0.64068 0.65534 Alpha virt. eigenvalues -- 0.66370 0.67402 0.67773 0.70186 0.71180 Alpha virt. eigenvalues -- 0.71522 0.72968 0.73700 0.74217 0.74964 Alpha virt. eigenvalues -- 0.75098 0.75302 0.77337 0.78788 0.81014 Alpha virt. eigenvalues -- 0.82284 0.84547 0.87344 0.89109 0.90695 Alpha virt. eigenvalues -- 0.91373 0.93591 0.95327 0.96963 1.01130 Alpha virt. eigenvalues -- 1.02394 1.04584 1.05728 1.07071 1.09980 Alpha virt. eigenvalues -- 1.12122 1.14529 1.17278 1.18948 1.20858 Alpha virt. eigenvalues -- 1.23246 1.23726 1.25494 1.27674 1.29225 Alpha virt. eigenvalues -- 1.30099 1.31269 1.31617 1.34048 1.38583 Alpha virt. eigenvalues -- 1.38833 1.39737 1.39971 1.41729 1.45644 Alpha virt. eigenvalues -- 1.47297 1.48572 1.49183 1.50208 1.52303 Alpha virt. eigenvalues -- 1.58015 1.66653 1.67318 1.69506 1.70868 Alpha virt. eigenvalues -- 1.72907 1.76189 1.79935 1.81831 1.83331 Alpha virt. eigenvalues -- 1.84400 1.85636 1.86237 1.88301 1.89847 Alpha virt. eigenvalues -- 1.92618 1.94743 1.96221 1.98982 2.01777 Alpha virt. eigenvalues -- 2.04172 2.07637 2.09453 2.13562 2.14752 Alpha virt. eigenvalues -- 2.16213 2.17668 2.21140 2.22205 2.23649 Alpha virt. eigenvalues -- 2.25205 2.26051 2.26538 2.28109 2.30187 Alpha virt. eigenvalues -- 2.32152 2.33022 2.35834 2.36199 2.37921 Alpha virt. eigenvalues -- 2.40371 2.41727 2.44523 2.44916 2.46972 Alpha virt. eigenvalues -- 2.52249 2.55827 2.56849 2.61365 2.64140 Alpha virt. eigenvalues -- 2.72526 2.74218 2.74757 2.77018 2.78314 Alpha virt. eigenvalues -- 2.80588 2.81587 2.82769 2.83656 2.85117 Alpha virt. eigenvalues -- 2.86562 2.89635 2.91892 2.99942 3.02748 Alpha virt. eigenvalues -- 3.11913 3.20012 3.21978 3.23072 3.25842 Alpha virt. eigenvalues -- 3.27568 3.28598 3.31984 3.34369 3.38631 Alpha virt. eigenvalues -- 3.38845 3.41039 3.44274 3.45004 3.45819 Alpha virt. eigenvalues -- 3.49151 3.51550 3.53046 3.55030 3.55889 Alpha virt. eigenvalues -- 3.56921 3.59736 3.61072 3.62667 3.63842 Alpha virt. eigenvalues -- 3.64869 3.66605 3.68751 3.74352 3.75844 Alpha virt. eigenvalues -- 3.79424 3.81479 3.86339 3.89828 3.92637 Alpha virt. eigenvalues -- 4.18860 4.19503 4.21263 4.22521 4.23413 Alpha virt. eigenvalues -- 4.27881 4.31321 4.39660 4.41795 4.42423 Alpha virt. eigenvalues -- 4.46293 5.97990 6.39843 6.43006 6.48861 Alpha virt. eigenvalues -- 9.10138 9.10402 9.22893 9.28011 9.46718 Alpha virt. eigenvalues -- 11.54150 11.68261 11.73869 23.84948 23.89954 Alpha virt. eigenvalues -- 23.96672 23.99103 24.01630 24.05159 66.89864 Alpha virt. eigenvalues -- 141.47678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565343 0.298723 0.092956 -0.119611 0.139075 -0.027237 2 Si 0.298723 11.496001 0.258901 -0.067362 -0.130551 -0.003133 3 C 0.092956 0.258901 5.709319 0.046653 -0.023149 0.011707 4 C -0.119611 -0.067362 0.046653 5.392760 0.110172 -0.037380 5 C 0.139075 -0.130551 -0.023149 0.110172 5.464224 0.412176 6 H -0.027237 -0.003133 0.011707 -0.037380 0.412176 0.606362 7 H -0.058489 0.025331 -0.015571 -0.032929 0.417751 -0.039861 8 H -0.000789 0.023601 -0.075831 0.468456 -0.076163 -0.008189 9 H 0.013421 0.002199 -0.018024 0.386630 -0.027501 -0.000991 10 H -0.010064 -0.016272 0.392664 -0.039923 0.015231 -0.000183 11 H -0.005441 -0.024230 0.394886 -0.029442 0.016718 -0.000180 12 F 0.034399 0.308756 0.027441 -0.021018 -0.021079 -0.000085 13 C -0.042914 0.287531 -0.027763 0.029989 -0.034005 -0.001345 14 C -0.020021 -0.043669 -0.017424 0.021600 0.033684 0.000582 15 H -0.002739 0.006653 -0.002693 -0.001683 -0.000412 0.000027 16 H 0.001408 -0.002502 0.000434 0.001055 -0.000643 -0.000002 17 H -0.002147 0.006417 0.000534 -0.004260 0.000601 0.000003 18 H -0.008921 -0.022863 -0.000547 -0.000514 0.000964 -0.000000 19 H 0.001399 -0.008278 -0.013290 -0.000735 -0.000776 0.000011 20 H 0.390902 -0.046028 -0.003167 0.014652 0.005615 -0.001860 21 H 0.397628 0.019590 -0.016367 0.021381 -0.085899 -0.011227 7 8 9 10 11 12 1 C -0.058489 -0.000789 0.013421 -0.010064 -0.005441 0.034399 2 Si 0.025331 0.023601 0.002199 -0.016272 -0.024230 0.308756 3 C -0.015571 -0.075831 -0.018024 0.392664 0.394886 0.027441 4 C -0.032929 0.468456 0.386630 -0.039923 -0.029442 -0.021018 5 C 0.417751 -0.076163 -0.027501 0.015231 0.016718 -0.021079 6 H -0.039861 -0.008189 -0.000991 -0.000183 -0.000180 -0.000085 7 H 0.592611 0.007951 -0.008203 0.000922 -0.000212 -0.000994 8 H 0.007951 0.600081 -0.039818 0.007411 -0.010817 -0.000140 9 H -0.008203 -0.039818 0.604873 -0.011764 -0.000557 -0.000025 10 H 0.000922 0.007411 -0.011764 0.561493 -0.030170 -0.002416 11 H -0.000212 -0.010817 -0.000557 -0.030170 0.572546 0.000758 12 F -0.000994 -0.000140 -0.000025 -0.002416 0.000758 9.230378 13 C -0.000003 -0.000990 -0.000657 -0.003008 0.007347 -0.063309 14 C -0.000446 -0.000210 -0.000060 0.003391 -0.006315 0.014834 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000006 0.000145 0.000031 -0.000000 0.000881 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000384 19 H 0.000005 0.000039 -0.000004 0.000088 0.000715 0.000997 20 H -0.008992 -0.000132 -0.000196 -0.000027 0.000028 -0.001212 21 H 0.007834 0.000602 -0.000094 -0.000172 -0.000106 0.000796 13 14 15 16 17 18 1 C -0.042914 -0.020021 -0.002739 0.001408 -0.002147 -0.008921 2 Si 0.287531 -0.043669 0.006653 -0.002502 0.006417 -0.022863 3 C -0.027763 -0.017424 -0.002693 0.000434 0.000534 -0.000547 4 C 0.029989 0.021600 -0.001683 0.001055 -0.004260 -0.000514 5 C -0.034005 0.033684 -0.000412 -0.000643 0.000601 0.000964 6 H -0.001345 0.000582 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000003 -0.000446 0.000005 0.000000 0.000006 0.000010 8 H -0.000990 -0.000210 -0.000039 -0.000009 0.000145 0.000008 9 H -0.000657 -0.000060 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003008 0.003391 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007347 -0.006315 0.000118 -0.000101 0.000881 -0.000055 12 F -0.063309 0.014834 -0.000051 -0.000152 -0.000047 -0.000384 13 C 5.910395 -0.213078 -0.056865 -0.007702 -0.063168 0.408098 14 C -0.213078 5.462154 0.426684 0.384295 0.430366 -0.037761 15 H -0.056865 0.426684 0.575535 -0.031035 -0.034842 -0.005476 16 H -0.007702 0.384295 -0.031035 0.579855 -0.031277 -0.007525 17 H -0.063168 0.430366 -0.034842 -0.031277 0.573462 0.007676 18 H 0.408098 -0.037761 -0.005476 -0.007525 0.007676 0.572441 19 H 0.393400 -0.035509 0.007522 -0.008113 -0.004790 -0.031803 20 H -0.000867 0.004159 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006351 -0.009327 0.002337 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001399 0.390902 0.397628 2 Si -0.008278 -0.046028 0.019590 3 C -0.013290 -0.003167 -0.016367 4 C -0.000735 0.014652 0.021381 5 C -0.000776 0.005615 -0.085899 6 H 0.000011 -0.001860 -0.011227 7 H 0.000005 -0.008992 0.007834 8 H 0.000039 -0.000132 0.000602 9 H -0.000004 -0.000196 -0.000094 10 H 0.000088 -0.000027 -0.000172 11 H 0.000715 0.000028 -0.000106 12 F 0.000997 -0.001212 0.000796 13 C 0.393400 -0.000867 0.006351 14 C -0.035509 0.004159 -0.009327 15 H 0.007522 -0.000064 0.002337 16 H -0.008113 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031803 0.000080 0.000773 19 H 0.571153 -0.000091 -0.000057 20 H -0.000091 0.559586 -0.031289 21 H -0.000057 -0.031289 0.580912 Mulliken charges: 1 1 C -0.636880 2 Si 1.631184 3 C -0.721670 4 C -0.138491 5 C -0.216035 6 H 0.100808 7 H 0.113275 8 H 0.104835 9 H 0.100735 10 H 0.132880 11 H 0.113629 12 F -0.507446 13 C -0.527436 14 C -0.397929 15 H 0.117049 16 H 0.122091 17 H 0.120266 18 H 0.125842 19 H 0.128118 20 H 0.118923 21 H 0.116250 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401708 2 Si 1.631184 3 C -0.475161 4 C 0.067079 5 C -0.001952 12 F -0.507446 13 C -0.273476 14 C -0.038522 APT charges: 1 1 C -0.291486 2 Si 1.590280 3 C -0.290814 4 C 0.116032 5 C 0.116847 6 H -0.057663 7 H -0.039638 8 H -0.043277 9 H -0.053953 10 H -0.016294 11 H -0.003347 12 F -0.713655 13 C -0.273278 14 C 0.085365 15 H -0.014457 16 H -0.033131 17 H -0.014750 18 H -0.021537 19 H -0.022544 20 H -0.010506 21 H -0.008190 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310183 2 Si 1.590280 3 C -0.310455 4 C 0.018802 5 C 0.019545 12 F -0.713655 13 C -0.317359 14 C 0.023026 Electronic spatial extent (au): = 1261.4386 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1615 Y= -1.8887 Z= 0.2197 Tot= 1.9083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2433 YY= -63.3073 ZZ= -57.1697 XY= 0.9036 XZ= -0.1729 YZ= 0.5834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6635 YY= -4.4005 ZZ= 1.7371 XY= 0.9036 XZ= -0.1729 YZ= 0.5834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5991 YYY= 2.5989 ZZZ= -1.9518 XYY= 1.7593 XXY= 7.1107 XXZ= -1.6395 XZZ= -2.3369 YZZ= 6.5769 YYZ= 1.9278 XYZ= -1.0158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2819 YYYY= -477.3110 ZZZZ= -333.1754 XXXY= -3.3048 XXXZ= -3.0921 YYYX= -1.5420 YYYZ= 0.2631 ZZZX= 0.9934 ZZZY= -3.3249 XXYY= -232.5271 XXZZ= -211.0853 YYZZ= -123.8694 XXYZ= -2.4009 YYXZ= 1.2678 ZZXY= -1.3413 N-N= 4.865420098584D+02 E-N=-2.449385733213D+03 KE= 6.240365447157D+02 Exact polarizability: 102.749 -1.170 85.452 0.213 0.953 86.923 Approx polarizability: 131.157 -1.733 123.924 0.047 -0.095 124.104 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 0.000012068 0.000016265 0.000000887 2 14 -0.000094760 -0.000151278 0.000010997 3 6 0.000025111 0.000010752 0.000004660 4 6 0.000014564 -0.000007183 -0.000008379 5 6 0.000007729 -0.000004611 -0.000009311 6 1 0.000000460 -0.000001165 -0.000000734 7 1 0.000001103 -0.000001297 -0.000000757 8 1 0.000000970 -0.000000509 -0.000003218 9 1 0.000001465 0.000000969 -0.000001297 10 1 0.000002468 0.000009699 0.000012753 11 1 0.000009660 0.000008318 -0.000009120 12 9 -0.000044290 -0.000110681 0.000021714 13 6 -0.000057118 0.000096160 -0.000004801 14 6 0.000084525 0.000088077 -0.000010337 15 1 0.000012412 0.000011118 -0.000002786 16 1 0.000010503 -0.000004849 -0.000001263 17 1 0.000012739 0.000012958 -0.000002377 18 1 -0.000003594 0.000006637 0.000001340 19 1 -0.000004050 0.000008343 -0.000000059 20 1 0.000001788 0.000007336 -0.000008315 21 1 0.000006248 0.000004939 0.000010404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151278 RMS 0.000035101 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 486.6162584017 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000095 0.000123 -0.000007 Rot= 1.000000 0.000001 0.000002 -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) = -626.034462639 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 0.62932263D+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= 6.63D+01 1.75D+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= 4.45D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -24.64773 -10.17173 -10.17086 -10.17074 Alpha occ. eigenvalues -- -10.16098 -10.15278 -10.15256 -5.27957 -3.64038 Alpha occ. eigenvalues -- -3.63685 -3.63617 -1.16470 -0.80769 -0.76298 Alpha occ. eigenvalues -- -0.71198 -0.65123 -0.62395 -0.57003 -0.51304 Alpha occ. eigenvalues -- -0.47214 -0.46860 -0.45090 -0.43875 -0.43131 Alpha occ. eigenvalues -- -0.42213 -0.41149 -0.37837 -0.37626 -0.36815 Alpha occ. eigenvalues -- -0.35922 -0.35471 -0.34037 -0.33044 -0.28898 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01417 0.01735 0.02558 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04941 0.05360 0.05667 Alpha virt. eigenvalues -- 0.06873 0.07185 0.07508 0.08869 0.09005 Alpha virt. eigenvalues -- 0.09891 0.10224 0.10445 0.10899 0.12182 Alpha virt. eigenvalues -- 0.12252 0.12924 0.13107 0.13632 0.14209 Alpha virt. eigenvalues -- 0.14391 0.14940 0.15260 0.16143 0.17421 Alpha virt. eigenvalues -- 0.17599 0.18216 0.19564 0.20340 0.20783 Alpha virt. eigenvalues -- 0.21180 0.21926 0.22983 0.23768 0.24741 Alpha virt. eigenvalues -- 0.25459 0.26355 0.27781 0.28765 0.29160 Alpha virt. eigenvalues -- 0.29825 0.30377 0.31744 0.33205 0.34116 Alpha virt. eigenvalues -- 0.34240 0.34820 0.35670 0.36653 0.38199 Alpha virt. eigenvalues -- 0.38779 0.39363 0.41730 0.42019 0.43339 Alpha virt. eigenvalues -- 0.44572 0.46487 0.46953 0.47240 0.48658 Alpha virt. eigenvalues -- 0.52116 0.53050 0.53804 0.54485 0.55803 Alpha virt. eigenvalues -- 0.56761 0.57609 0.59139 0.60160 0.61171 Alpha virt. eigenvalues -- 0.62021 0.62493 0.63768 0.64073 0.65552 Alpha virt. eigenvalues -- 0.66372 0.67390 0.67782 0.70188 0.71176 Alpha virt. eigenvalues -- 0.71525 0.72961 0.73690 0.74212 0.74966 Alpha virt. eigenvalues -- 0.75104 0.75304 0.77366 0.78797 0.81026 Alpha virt. eigenvalues -- 0.82250 0.84570 0.87344 0.89141 0.90715 Alpha virt. eigenvalues -- 0.91414 0.93594 0.95365 0.96950 1.01125 Alpha virt. eigenvalues -- 1.02396 1.04566 1.05711 1.07084 1.09985 Alpha virt. eigenvalues -- 1.12117 1.14544 1.17288 1.18969 1.20855 Alpha virt. eigenvalues -- 1.23265 1.23715 1.25523 1.27675 1.29230 Alpha virt. eigenvalues -- 1.30112 1.31248 1.31620 1.34058 1.38586 Alpha virt. eigenvalues -- 1.38835 1.39744 1.40000 1.41712 1.45635 Alpha virt. eigenvalues -- 1.47313 1.48584 1.49196 1.50189 1.52301 Alpha virt. eigenvalues -- 1.58046 1.66670 1.67315 1.69528 1.70844 Alpha virt. eigenvalues -- 1.72888 1.76234 1.79941 1.81854 1.83333 Alpha virt. eigenvalues -- 1.84405 1.85638 1.86239 1.88311 1.89875 Alpha virt. eigenvalues -- 1.92633 1.94758 1.96192 1.99037 2.01772 Alpha virt. eigenvalues -- 2.04256 2.07640 2.09463 2.13581 2.14772 Alpha virt. eigenvalues -- 2.16235 2.17685 2.21129 2.22213 2.23676 Alpha virt. eigenvalues -- 2.25214 2.26046 2.26555 2.28149 2.30211 Alpha virt. eigenvalues -- 2.32132 2.33047 2.35857 2.36227 2.37945 Alpha virt. eigenvalues -- 2.40343 2.41731 2.44513 2.44959 2.46953 Alpha virt. eigenvalues -- 2.52253 2.55817 2.56857 2.61350 2.64105 Alpha virt. eigenvalues -- 2.72566 2.74252 2.74767 2.77034 2.78313 Alpha virt. eigenvalues -- 2.80618 2.81586 2.82770 2.83678 2.85139 Alpha virt. eigenvalues -- 2.86590 2.89641 2.91920 2.99956 3.02745 Alpha virt. eigenvalues -- 3.11922 3.19985 3.21992 3.23083 3.25842 Alpha virt. eigenvalues -- 3.27578 3.28662 3.32049 3.34384 3.38590 Alpha virt. eigenvalues -- 3.38816 3.41048 3.44249 3.45041 3.45798 Alpha virt. eigenvalues -- 3.49101 3.51546 3.53078 3.55029 3.55877 Alpha virt. eigenvalues -- 3.56980 3.59734 3.61077 3.62669 3.63845 Alpha virt. eigenvalues -- 3.64850 3.66598 3.68756 3.74365 3.75852 Alpha virt. eigenvalues -- 3.79432 3.81494 3.86263 3.89826 3.92624 Alpha virt. eigenvalues -- 4.18870 4.19499 4.21262 4.22512 4.23414 Alpha virt. eigenvalues -- 4.27894 4.31301 4.39657 4.41838 4.42454 Alpha virt. eigenvalues -- 4.46294 5.98036 6.39850 6.43026 6.48879 Alpha virt. eigenvalues -- 9.10159 9.10426 9.22910 9.28052 9.46750 Alpha virt. eigenvalues -- 11.54142 11.68347 11.73870 23.84950 23.89973 Alpha virt. eigenvalues -- 23.96670 23.99110 24.01642 24.05152 66.89900 Alpha virt. eigenvalues -- 141.47736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566172 0.297334 0.093200 -0.119648 0.139349 -0.027195 2 Si 0.297334 11.496649 0.258415 -0.067113 -0.130179 -0.003167 3 C 0.093200 0.258415 5.711070 0.046008 -0.023672 0.011762 4 C -0.119648 -0.067113 0.046008 5.393272 0.109872 -0.037396 5 C 0.139349 -0.130179 -0.023672 0.109872 5.464722 0.412103 6 H -0.027195 -0.003167 0.011762 -0.037396 0.412103 0.606354 7 H -0.058399 0.025290 -0.015535 -0.032936 0.417685 -0.039852 8 H -0.000766 0.023629 -0.075831 0.468368 -0.076132 -0.008179 9 H 0.013324 0.002197 -0.017975 0.386584 -0.027417 -0.000989 10 H -0.010187 -0.016116 0.392663 -0.040174 0.015414 -0.000183 11 H -0.005383 -0.024317 0.394864 -0.029292 0.016671 -0.000181 12 F 0.034499 0.308671 0.027500 -0.020979 -0.021105 -0.000085 13 C -0.042649 0.287276 -0.027639 0.029946 -0.034200 -0.001342 14 C -0.020069 -0.043200 -0.017583 0.021469 0.033743 0.000584 15 H -0.002727 0.006749 -0.002707 -0.001669 -0.000447 0.000027 16 H 0.001405 -0.002562 0.000431 0.001060 -0.000642 -0.000002 17 H -0.002158 0.006507 0.000559 -0.004305 0.000598 0.000003 18 H -0.008929 -0.022762 -0.000578 -0.000532 0.000977 -0.000000 19 H 0.001370 -0.008254 -0.013250 -0.000734 -0.000772 0.000010 20 H 0.391037 -0.046041 -0.003193 0.014648 0.005537 -0.001830 21 H 0.397547 0.019505 -0.016152 0.021292 -0.085747 -0.011247 7 8 9 10 11 12 1 C -0.058399 -0.000766 0.013324 -0.010187 -0.005383 0.034499 2 Si 0.025290 0.023629 0.002197 -0.016116 -0.024317 0.308671 3 C -0.015535 -0.075831 -0.017975 0.392663 0.394864 0.027500 4 C -0.032936 0.468368 0.386584 -0.040174 -0.029292 -0.020979 5 C 0.417685 -0.076132 -0.027417 0.015414 0.016671 -0.021105 6 H -0.039852 -0.008179 -0.000989 -0.000183 -0.000181 -0.000085 7 H 0.592614 0.007949 -0.008216 0.000923 -0.000211 -0.000994 8 H 0.007949 0.600048 -0.039817 0.007416 -0.010767 -0.000141 9 H -0.008216 -0.039817 0.604894 -0.011739 -0.000587 -0.000025 10 H 0.000923 0.007416 -0.011739 0.561308 -0.030135 -0.002454 11 H -0.000211 -0.010767 -0.000587 -0.030135 0.572418 0.000766 12 F -0.000994 -0.000141 -0.000025 -0.002454 0.000766 9.231082 13 C 0.000007 -0.000978 -0.000663 -0.003034 0.007325 -0.063816 14 C -0.000453 -0.000212 -0.000054 0.003400 -0.006274 0.014829 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000145 0.000031 0.000000 0.000872 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000409 19 H 0.000005 0.000038 -0.000004 0.000087 0.000714 0.000977 20 H -0.009042 -0.000135 -0.000195 -0.000028 0.000028 -0.001230 21 H 0.007826 0.000592 -0.000095 -0.000172 -0.000106 0.000807 13 14 15 16 17 18 1 C -0.042649 -0.020069 -0.002727 0.001405 -0.002158 -0.008929 2 Si 0.287276 -0.043200 0.006749 -0.002562 0.006507 -0.022762 3 C -0.027639 -0.017583 -0.002707 0.000431 0.000559 -0.000578 4 C 0.029946 0.021469 -0.001669 0.001060 -0.004305 -0.000532 5 C -0.034200 0.033743 -0.000447 -0.000642 0.000598 0.000977 6 H -0.001342 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000007 -0.000453 0.000005 0.000000 0.000007 0.000010 8 H -0.000978 -0.000212 -0.000041 -0.000009 0.000145 0.000008 9 H -0.000663 -0.000054 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003034 0.003400 -0.000030 0.000002 0.000000 -0.000050 11 H 0.007325 -0.006274 0.000119 -0.000100 0.000872 -0.000055 12 F -0.063816 0.014829 -0.000052 -0.000153 -0.000047 -0.000409 13 C 5.911133 -0.212924 -0.057023 -0.007447 -0.063362 0.408273 14 C -0.212924 5.461093 0.426799 0.384080 0.430529 -0.037759 15 H -0.057023 0.426799 0.575493 -0.031019 -0.034855 -0.005480 16 H -0.007447 0.384080 -0.031019 0.579872 -0.031260 -0.007494 17 H -0.063362 0.430529 -0.034855 -0.031260 0.573370 0.007669 18 H 0.408273 -0.037759 -0.005480 -0.007494 0.007669 0.572230 19 H 0.393617 -0.035530 0.007516 -0.008085 -0.004789 -0.031836 20 H -0.000925 0.004191 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006359 -0.009354 0.002337 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001370 0.391037 0.397547 2 Si -0.008254 -0.046041 0.019505 3 C -0.013250 -0.003193 -0.016152 4 C -0.000734 0.014648 0.021292 5 C -0.000772 0.005537 -0.085747 6 H 0.000010 -0.001830 -0.011247 7 H 0.000005 -0.009042 0.007826 8 H 0.000038 -0.000135 0.000592 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000977 -0.001230 0.000807 13 C 0.393617 -0.000925 0.006359 14 C -0.035530 0.004191 -0.009354 15 H 0.007516 -0.000064 0.002337 16 H -0.008085 -0.000002 -0.000077 17 H -0.004789 -0.000017 0.000161 18 H -0.031836 0.000080 0.000773 19 H 0.570948 -0.000090 -0.000058 20 H -0.000090 0.559569 -0.031314 21 H -0.000058 -0.031314 0.580939 Mulliken charges: 1 1 C -0.637129 2 Si 1.631487 3 C -0.722359 4 C -0.137743 5 C -0.216358 6 H 0.100804 7 H 0.113314 8 H 0.104814 9 H 0.100740 10 H 0.133090 11 H 0.113631 12 F -0.507641 13 C -0.527935 14 C -0.397307 15 H 0.117072 16 H 0.122004 17 H 0.120344 18 H 0.125855 19 H 0.128119 20 H 0.119014 21 H 0.116185 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401930 2 Si 1.631487 3 C -0.475639 4 C 0.067812 5 C -0.002240 12 F -0.507641 13 C -0.273961 14 C -0.037888 APT charges: 1 1 C -0.291376 2 Si 1.589809 3 C -0.290599 4 C 0.115971 5 C 0.116846 6 H -0.057632 7 H -0.039657 8 H -0.043257 9 H -0.053966 10 H -0.016352 11 H -0.003285 12 F -0.713584 13 C -0.273440 14 C 0.085043 15 H -0.014393 16 H -0.033140 17 H -0.014690 18 H -0.021313 19 H -0.022312 20 H -0.010582 21 H -0.008089 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310047 2 Si 1.589809 3 C -0.310236 4 C 0.018747 5 C 0.019556 12 F -0.713584 13 C -0.317064 14 C 0.022819 Electronic spatial extent (au): = 1260.9277 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1617 Y= -1.8909 Z= 0.2196 Tot= 1.9105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2411 YY= -63.3074 ZZ= -57.1668 XY= 0.9036 XZ= -0.1731 YZ= 0.5832 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6640 YY= -4.4023 ZZ= 1.7383 XY= 0.9036 XZ= -0.1731 YZ= 0.5832 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6238 YYY= 2.5817 ZZZ= -1.9546 XYY= 1.7565 XXY= 7.1064 XXZ= -1.6382 XZZ= -2.3551 YZZ= 6.5577 YYZ= 1.9288 XYZ= -1.0161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2086 YYYY= -476.7426 ZZZZ= -333.1553 XXXY= -3.0426 XXXZ= -3.0869 YYYX= -1.2498 YYYZ= 0.2130 ZZZX= 0.9971 ZZZY= -3.3700 XXYY= -232.4003 XXZZ= -211.0668 YYZZ= -123.7717 XXYZ= -2.4185 YYXZ= 1.2647 ZZXY= -1.2679 N-N= 4.866162584017D+02 E-N=-2.449537147491D+03 KE= 6.240383812322D+02 Exact polarizability: 102.752 -1.189 85.427 0.210 0.958 86.919 Approx polarizability: 131.169 -1.751 123.885 0.042 -0.088 124.103 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 -0.000012123 -0.000019050 0.000001711 2 14 0.000094604 0.000151217 -0.000009401 3 6 -0.000025210 -0.000007648 -0.000005982 4 6 -0.000014638 0.000008544 0.000007139 5 6 -0.000007738 0.000003162 0.000009160 6 1 -0.000000364 -0.000001475 -0.000000464 7 1 -0.000000955 0.000000363 0.000002498 8 1 -0.000001073 0.000001118 -0.000000047 9 1 -0.000001579 0.000001269 -0.000000458 10 1 -0.000003432 -0.000007118 -0.000010240 11 1 -0.000009049 -0.000003230 0.000009361 12 9 0.000044670 0.000111428 -0.000016747 13 6 0.000057143 -0.000096104 0.000005983 14 6 -0.000085672 -0.000088824 0.000008501 15 1 -0.000012643 -0.000012788 -0.000000089 16 1 -0.000009061 0.000004924 -0.000000977 17 1 -0.000013160 -0.000011199 -0.000000276 18 1 0.000003728 -0.000008271 0.000000723 19 1 0.000004009 -0.000006563 0.000001815 20 1 -0.000001923 -0.000012427 0.000009693 21 1 -0.000005534 -0.000007328 -0.000011901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151217 RMS 0.000035161 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 486.6596725440 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000045 0.000073 -0.000002 Rot= 1.000000 0.000006 -0.000003 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) = -626.034462283 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 0.63020549D+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= 6.62D+01 1.74D+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= 4.45D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.06D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.24D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.13D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.68 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 -- -66.10951 -24.64777 -10.17177 -10.17090 -10.17071 Alpha occ. eigenvalues -- -10.16085 -10.15279 -10.15255 -5.27950 -3.64030 Alpha occ. eigenvalues -- -3.63677 -3.63611 -1.16475 -0.80776 -0.76290 Alpha occ. eigenvalues -- -0.71208 -0.65127 -0.62391 -0.57007 -0.51306 Alpha occ. eigenvalues -- -0.47221 -0.46865 -0.45083 -0.43866 -0.43137 Alpha occ. eigenvalues -- -0.42215 -0.41155 -0.37840 -0.37623 -0.36812 Alpha occ. eigenvalues -- -0.35917 -0.35488 -0.34042 -0.33047 -0.28885 Alpha occ. eigenvalues -- -0.28355 Alpha virt. eigenvalues -- -0.00843 0.00792 0.01417 0.01735 0.02557 Alpha virt. eigenvalues -- 0.03857 0.04259 0.04939 0.05360 0.05668 Alpha virt. eigenvalues -- 0.06881 0.07179 0.07509 0.08869 0.09008 Alpha virt. eigenvalues -- 0.09891 0.10225 0.10454 0.10911 0.12186 Alpha virt. eigenvalues -- 0.12250 0.12928 0.13109 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14940 0.15264 0.16157 0.17426 Alpha virt. eigenvalues -- 0.17597 0.18216 0.19568 0.20336 0.20778 Alpha virt. eigenvalues -- 0.21183 0.21916 0.22980 0.23764 0.24737 Alpha virt. eigenvalues -- 0.25465 0.26352 0.27781 0.28767 0.29161 Alpha virt. eigenvalues -- 0.29824 0.30377 0.31748 0.33208 0.34119 Alpha virt. eigenvalues -- 0.34238 0.34827 0.35672 0.36672 0.38194 Alpha virt. eigenvalues -- 0.38779 0.39372 0.41734 0.42023 0.43335 Alpha virt. eigenvalues -- 0.44565 0.46485 0.46948 0.47237 0.48658 Alpha virt. eigenvalues -- 0.52115 0.53049 0.53806 0.54478 0.55799 Alpha virt. eigenvalues -- 0.56762 0.57602 0.59138 0.60166 0.61177 Alpha virt. eigenvalues -- 0.62023 0.62506 0.63762 0.64077 0.65544 Alpha virt. eigenvalues -- 0.66372 0.67405 0.67786 0.70186 0.71179 Alpha virt. eigenvalues -- 0.71525 0.72973 0.73708 0.74231 0.74971 Alpha virt. eigenvalues -- 0.75102 0.75312 0.77357 0.78802 0.81041 Alpha virt. eigenvalues -- 0.82283 0.84554 0.87331 0.89133 0.90697 Alpha virt. eigenvalues -- 0.91410 0.93594 0.95357 0.96969 1.01137 Alpha virt. eigenvalues -- 1.02412 1.04575 1.05726 1.07084 1.09986 Alpha virt. eigenvalues -- 1.12133 1.14527 1.17278 1.18951 1.20879 Alpha virt. eigenvalues -- 1.23274 1.23729 1.25514 1.27678 1.29228 Alpha virt. eigenvalues -- 1.30099 1.31265 1.31627 1.34051 1.38591 Alpha virt. eigenvalues -- 1.38837 1.39739 1.39994 1.41739 1.45664 Alpha virt. eigenvalues -- 1.47311 1.48576 1.49196 1.50215 1.52311 Alpha virt. eigenvalues -- 1.58006 1.66677 1.67325 1.69505 1.70882 Alpha virt. eigenvalues -- 1.72906 1.76245 1.79944 1.81844 1.83335 Alpha virt. eigenvalues -- 1.84400 1.85625 1.86236 1.88311 1.89872 Alpha virt. eigenvalues -- 1.92630 1.94759 1.96233 1.99026 2.01770 Alpha virt. eigenvalues -- 2.04224 2.07641 2.09473 2.13569 2.14774 Alpha virt. eigenvalues -- 2.16240 2.17678 2.21152 2.22206 2.23662 Alpha virt. eigenvalues -- 2.25222 2.26048 2.26557 2.28136 2.30223 Alpha virt. eigenvalues -- 2.32161 2.33044 2.35841 2.36211 2.37938 Alpha virt. eigenvalues -- 2.40357 2.41749 2.44522 2.44943 2.46986 Alpha virt. eigenvalues -- 2.52264 2.55868 2.56896 2.61378 2.64133 Alpha virt. eigenvalues -- 2.72546 2.74244 2.74762 2.77030 2.78329 Alpha virt. eigenvalues -- 2.80603 2.81607 2.82788 2.83685 2.85134 Alpha virt. eigenvalues -- 2.86593 2.89651 2.91916 2.99963 3.02765 Alpha virt. eigenvalues -- 3.11948 3.20011 3.21982 3.23092 3.25846 Alpha virt. eigenvalues -- 3.27571 3.28630 3.32026 3.34365 3.38629 Alpha virt. eigenvalues -- 3.38835 3.41055 3.44277 3.45021 3.45810 Alpha virt. eigenvalues -- 3.49155 3.51565 3.53088 3.55049 3.55897 Alpha virt. eigenvalues -- 3.56944 3.59741 3.61081 3.62674 3.63853 Alpha virt. eigenvalues -- 3.64880 3.66613 3.68778 3.74372 3.75861 Alpha virt. eigenvalues -- 3.79381 3.81499 3.86314 3.89801 3.92631 Alpha virt. eigenvalues -- 4.18869 4.19502 4.21265 4.22524 4.23419 Alpha virt. eigenvalues -- 4.27887 4.31318 4.39689 4.41820 4.42441 Alpha virt. eigenvalues -- 4.46289 5.98053 6.39858 6.43025 6.48880 Alpha virt. eigenvalues -- 9.10157 9.10424 9.22925 9.28054 9.46756 Alpha virt. eigenvalues -- 11.54209 11.68323 11.73932 23.84944 23.89984 Alpha virt. eigenvalues -- 23.96680 23.99104 24.01647 24.05172 66.89904 Alpha virt. eigenvalues -- 141.47771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567110 0.297802 0.093746 -0.119905 0.138432 -0.027091 2 Si 0.297802 11.495159 0.258589 -0.066951 -0.130562 -0.003185 3 C 0.093746 0.258589 5.711026 0.045323 -0.023337 0.011730 4 C -0.119905 -0.066951 0.045323 5.393523 0.110264 -0.037383 5 C 0.138432 -0.130562 -0.023337 0.110264 5.464754 0.412034 6 H -0.027091 -0.003185 0.011730 -0.037383 0.412034 0.606365 7 H -0.058545 0.025398 -0.015649 -0.032915 0.417819 -0.039840 8 H -0.000839 0.023677 -0.075897 0.468541 -0.076216 -0.008177 9 H 0.013380 0.002169 -0.017921 0.386555 -0.027478 -0.000993 10 H -0.010186 -0.016186 0.392643 -0.039869 0.015287 -0.000183 11 H -0.005435 -0.024207 0.394814 -0.029270 0.016642 -0.000180 12 F 0.034592 0.308653 0.027521 -0.021081 -0.021128 -0.000084 13 C -0.042738 0.287393 -0.027292 0.029786 -0.034307 -0.001345 14 C -0.020143 -0.043190 -0.017811 0.021742 0.033847 0.000583 15 H -0.002729 0.006673 -0.002687 -0.001687 -0.000420 0.000027 16 H 0.001407 -0.002551 0.000441 0.001057 -0.000643 -0.000002 17 H -0.002141 0.006470 0.000541 -0.004285 0.000595 0.000003 18 H -0.008901 -0.022861 -0.000565 -0.000515 0.000965 -0.000000 19 H 0.001387 -0.008288 -0.013260 -0.000746 -0.000766 0.000011 20 H 0.390941 -0.046015 -0.003213 0.014607 0.005677 -0.001842 21 H 0.397504 0.019571 -0.016325 0.021354 -0.085661 -0.011234 7 8 9 10 11 12 1 C -0.058545 -0.000839 0.013380 -0.010186 -0.005435 0.034592 2 Si 0.025398 0.023677 0.002169 -0.016186 -0.024207 0.308653 3 C -0.015649 -0.075897 -0.017921 0.392643 0.394814 0.027521 4 C -0.032915 0.468541 0.386555 -0.039869 -0.029270 -0.021081 5 C 0.417819 -0.076216 -0.027478 0.015287 0.016642 -0.021128 6 H -0.039840 -0.008177 -0.000993 -0.000183 -0.000180 -0.000084 7 H 0.592561 0.007951 -0.008202 0.000927 -0.000212 -0.001002 8 H 0.007951 0.600006 -0.039795 0.007409 -0.010819 -0.000142 9 H -0.008202 -0.039795 0.604878 -0.011748 -0.000567 -0.000025 10 H 0.000927 0.007409 -0.011748 0.561387 -0.030169 -0.002448 11 H -0.000212 -0.010819 -0.000567 -0.030169 0.572473 0.000760 12 F -0.001002 -0.000142 -0.000025 -0.002448 0.000760 9.231054 13 C -0.000000 -0.000979 -0.000656 -0.003019 0.007307 -0.063741 14 C -0.000448 -0.000211 -0.000061 0.003405 -0.006299 0.014927 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000146 0.000031 -0.000000 0.000883 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000411 19 H 0.000005 0.000039 -0.000004 0.000087 0.000717 0.000978 20 H -0.009033 -0.000133 -0.000195 -0.000027 0.000028 -0.001226 21 H 0.007827 0.000602 -0.000095 -0.000170 -0.000105 0.000798 13 14 15 16 17 18 1 C -0.042738 -0.020143 -0.002729 0.001407 -0.002141 -0.008901 2 Si 0.287393 -0.043190 0.006673 -0.002551 0.006470 -0.022861 3 C -0.027292 -0.017811 -0.002687 0.000441 0.000541 -0.000565 4 C 0.029786 0.021742 -0.001687 0.001057 -0.004285 -0.000515 5 C -0.034307 0.033847 -0.000420 -0.000643 0.000595 0.000965 6 H -0.001345 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000000 -0.000448 0.000005 0.000000 0.000007 0.000010 8 H -0.000979 -0.000211 -0.000040 -0.000009 0.000146 0.000008 9 H -0.000656 -0.000061 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003019 0.003405 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007307 -0.006299 0.000119 -0.000101 0.000883 -0.000055 12 F -0.063741 0.014927 -0.000052 -0.000153 -0.000047 -0.000411 13 C 5.912308 -0.214454 -0.056937 -0.007560 -0.063286 0.408216 14 C -0.214454 5.463165 0.426731 0.384194 0.430431 -0.037782 15 H -0.056937 0.426731 0.575573 -0.031038 -0.034857 -0.005481 16 H -0.007560 0.384194 -0.031038 0.579916 -0.031283 -0.007519 17 H -0.063286 0.430431 -0.034857 -0.031283 0.573510 0.007678 18 H 0.408216 -0.037782 -0.005481 -0.007519 0.007678 0.572362 19 H 0.393522 -0.035536 0.007523 -0.008110 -0.004791 -0.031811 20 H -0.000915 0.004192 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006364 -0.009349 0.002336 -0.000077 0.000161 0.000774 19 20 21 1 C 0.001387 0.390941 0.397504 2 Si -0.008288 -0.046015 0.019571 3 C -0.013260 -0.003213 -0.016325 4 C -0.000746 0.014607 0.021354 5 C -0.000766 0.005677 -0.085661 6 H 0.000011 -0.001842 -0.011234 7 H 0.000005 -0.009033 0.007827 8 H 0.000039 -0.000133 0.000602 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000027 -0.000170 11 H 0.000717 0.000028 -0.000105 12 F 0.000978 -0.001226 0.000798 13 C 0.393522 -0.000915 0.006364 14 C -0.035536 0.004192 -0.009349 15 H 0.007523 -0.000064 0.002336 16 H -0.008110 -0.000002 -0.000077 17 H -0.004791 -0.000017 0.000161 18 H -0.031811 0.000079 0.000774 19 H 0.571065 -0.000090 -0.000057 20 H -0.000090 0.559522 -0.031305 21 H -0.000057 -0.031305 0.580854 Mulliken charges: 1 1 C -0.637647 2 Si 1.632443 3 C -0.722415 4 C -0.138146 5 C -0.215799 6 H 0.100789 7 H 0.113336 8 H 0.104880 9 H 0.100722 10 H 0.132940 11 H 0.113675 12 F -0.507743 13 C -0.527666 14 C -0.397933 15 H 0.117038 16 H 0.122033 17 H 0.120252 18 H 0.125851 19 H 0.128124 20 H 0.119030 21 H 0.116237 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402380 2 Si 1.632443 3 C -0.475800 4 C 0.067456 5 C -0.001674 12 F -0.507743 13 C -0.273691 14 C -0.038610 APT charges: 1 1 C -0.291828 2 Si 1.590591 3 C -0.291118 4 C 0.116044 5 C 0.116869 6 H -0.057658 7 H -0.039623 8 H -0.043250 9 H -0.053963 10 H -0.016194 11 H -0.003200 12 F -0.713604 13 C -0.273770 14 C 0.085410 15 H -0.014471 16 H -0.033177 17 H -0.014778 18 H -0.021414 19 H -0.022432 20 H -0.010411 21 H -0.008022 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310261 2 Si 1.590591 3 C -0.310512 4 C 0.018830 5 C 0.019588 12 F -0.713604 13 C -0.317615 14 C 0.022984 Electronic spatial extent (au): = 1260.6942 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1564 Y= -1.8898 Z= 0.2200 Tot= 1.9090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2490 YY= -63.3048 ZZ= -57.1631 XY= 0.9054 XZ= -0.1728 YZ= 0.5848 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6566 YY= -4.3991 ZZ= 1.7426 XY= 0.9054 XZ= -0.1728 YZ= 0.5848 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5852 YYY= 2.5928 ZZZ= -1.9535 XYY= 1.7687 XXY= 7.1108 XXZ= -1.6400 XZZ= -2.3404 YZZ= 6.5648 YYZ= 1.9289 XYZ= -1.0167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.7259 YYYY= -476.7807 ZZZZ= -333.2822 XXXY= -3.2428 XXXZ= -3.0893 YYYX= -1.4504 YYYZ= 0.2336 ZZZX= 0.9834 ZZZY= -3.3630 XXYY= -232.3472 XXZZ= -211.0102 YYZZ= -123.8012 XXYZ= -2.4102 YYXZ= 1.2681 ZZXY= -1.3114 N-N= 4.866596725440D+02 E-N=-2.449625496489D+03 KE= 6.240401056256D+02 Exact polarizability: 102.707 -1.179 85.419 0.213 0.955 86.916 Approx polarizability: 131.104 -1.743 123.874 0.048 -0.091 124.095 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 0.000065680 -0.000017437 -0.000091998 2 14 -0.000236979 0.000145932 -0.000017774 3 6 0.000061874 -0.000038903 0.000086850 4 6 0.000100623 -0.000069862 0.000023847 5 6 0.000109653 -0.000042239 -0.000019855 6 1 0.000004266 -0.000003759 0.000003509 7 1 0.000012267 -0.000006170 -0.000001663 8 1 0.000011194 -0.000006534 0.000001176 9 1 0.000005521 -0.000001978 -0.000003985 10 1 0.000008264 0.000002685 0.000016345 11 1 0.000013163 0.000003350 -0.000002763 12 9 0.000057043 0.000136671 0.000011338 13 6 -0.000164726 -0.000009745 0.000004861 14 6 -0.000027797 -0.000051556 0.000003650 15 1 0.000002210 -0.000001546 -0.000001607 16 1 -0.000000350 -0.000013004 0.000000399 17 1 0.000001427 0.000000441 -0.000001670 18 1 -0.000017831 -0.000005308 0.000001331 19 1 -0.000016693 -0.000004307 0.000001030 20 1 0.000005787 -0.000010151 0.000000380 21 1 0.000005405 -0.000006578 -0.000013401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236979 RMS 0.000054697 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 486.4986491330 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000045 -0.000073 0.000002 Rot= 1.000000 -0.000006 0.000003 -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) = -626.034462294 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 0.62929675D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.33D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.73 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 -- -66.10978 -24.64787 -10.17169 -10.17081 -10.17079 Alpha occ. eigenvalues -- -10.16114 -10.15277 -10.15256 -5.27971 -3.64051 Alpha occ. eigenvalues -- -3.63700 -3.63631 -1.16476 -0.80764 -0.76293 Alpha occ. eigenvalues -- -0.71189 -0.65122 -0.62396 -0.56999 -0.51306 Alpha occ. eigenvalues -- -0.47210 -0.46856 -0.45087 -0.43872 -0.43127 Alpha occ. eigenvalues -- -0.42217 -0.41151 -0.37847 -0.37627 -0.36811 Alpha occ. eigenvalues -- -0.35926 -0.35456 -0.34034 -0.33042 -0.28906 Alpha occ. eigenvalues -- -0.28339 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01412 0.01736 0.02560 Alpha virt. eigenvalues -- 0.03854 0.04259 0.04939 0.05362 0.05668 Alpha virt. eigenvalues -- 0.06868 0.07182 0.07508 0.08868 0.09005 Alpha virt. eigenvalues -- 0.09893 0.10220 0.10438 0.10885 0.12177 Alpha virt. eigenvalues -- 0.12249 0.12922 0.13102 0.13629 0.14209 Alpha virt. eigenvalues -- 0.14391 0.14942 0.15246 0.16134 0.17421 Alpha virt. eigenvalues -- 0.17596 0.18215 0.19563 0.20333 0.20779 Alpha virt. eigenvalues -- 0.21181 0.21916 0.22979 0.23767 0.24741 Alpha virt. eigenvalues -- 0.25461 0.26358 0.27774 0.28764 0.29159 Alpha virt. eigenvalues -- 0.29822 0.30377 0.31734 0.33203 0.34108 Alpha virt. eigenvalues -- 0.34239 0.34813 0.35659 0.36648 0.38200 Alpha virt. eigenvalues -- 0.38772 0.39358 0.41730 0.42023 0.43339 Alpha virt. eigenvalues -- 0.44568 0.46486 0.46954 0.47247 0.48665 Alpha virt. eigenvalues -- 0.52122 0.53031 0.53798 0.54469 0.55807 Alpha virt. eigenvalues -- 0.56756 0.57604 0.59133 0.60156 0.61157 Alpha virt. eigenvalues -- 0.62008 0.62484 0.63768 0.64064 0.65542 Alpha virt. eigenvalues -- 0.66371 0.67386 0.67770 0.70189 0.71177 Alpha virt. eigenvalues -- 0.71522 0.72955 0.73683 0.74198 0.74959 Alpha virt. eigenvalues -- 0.75100 0.75294 0.77346 0.78784 0.80999 Alpha virt. eigenvalues -- 0.82251 0.84563 0.87357 0.89116 0.90713 Alpha virt. eigenvalues -- 0.91377 0.93590 0.95336 0.96944 1.01118 Alpha virt. eigenvalues -- 1.02378 1.04575 1.05713 1.07071 1.09979 Alpha virt. eigenvalues -- 1.12106 1.14546 1.17288 1.18967 1.20833 Alpha virt. eigenvalues -- 1.23237 1.23712 1.25504 1.27671 1.29227 Alpha virt. eigenvalues -- 1.30112 1.31251 1.31610 1.34055 1.38578 Alpha virt. eigenvalues -- 1.38831 1.39742 1.39977 1.41702 1.45615 Alpha virt. eigenvalues -- 1.47299 1.48579 1.49183 1.50182 1.52293 Alpha virt. eigenvalues -- 1.58055 1.66646 1.67309 1.69529 1.70831 Alpha virt. eigenvalues -- 1.72890 1.76178 1.79932 1.81842 1.83330 Alpha virt. eigenvalues -- 1.84404 1.85650 1.86242 1.88301 1.89850 Alpha virt. eigenvalues -- 1.92621 1.94742 1.96180 1.98993 2.01779 Alpha virt. eigenvalues -- 2.04204 2.07636 2.09444 2.13573 2.14751 Alpha virt. eigenvalues -- 2.16207 2.17674 2.21118 2.22212 2.23663 Alpha virt. eigenvalues -- 2.25197 2.26049 2.26536 2.28123 2.30176 Alpha virt. eigenvalues -- 2.32124 2.33024 2.35850 2.36214 2.37927 Alpha virt. eigenvalues -- 2.40357 2.41709 2.44515 2.44932 2.46939 Alpha virt. eigenvalues -- 2.52237 2.55775 2.56811 2.61338 2.64112 Alpha virt. eigenvalues -- 2.72546 2.74226 2.74762 2.77022 2.78298 Alpha virt. eigenvalues -- 2.80603 2.81566 2.82750 2.83650 2.85122 Alpha virt. eigenvalues -- 2.86558 2.89625 2.91896 2.99936 3.02728 Alpha virt. eigenvalues -- 3.11887 3.19987 3.21989 3.23063 3.25838 Alpha virt. eigenvalues -- 3.27575 3.28631 3.32006 3.34389 3.38594 Alpha virt. eigenvalues -- 3.38824 3.41031 3.44246 3.45024 3.45808 Alpha virt. eigenvalues -- 3.49096 3.51532 3.53036 3.55010 3.55868 Alpha virt. eigenvalues -- 3.56957 3.59728 3.61067 3.62663 3.63834 Alpha virt. eigenvalues -- 3.64839 3.66591 3.68728 3.74345 3.75836 Alpha virt. eigenvalues -- 3.79474 3.81474 3.86288 3.89853 3.92629 Alpha virt. eigenvalues -- 4.18861 4.19500 4.21261 4.22509 4.23408 Alpha virt. eigenvalues -- 4.27889 4.31304 4.39628 4.41811 4.42439 Alpha virt. eigenvalues -- 4.46298 5.97973 6.39835 6.43007 6.48860 Alpha virt. eigenvalues -- 9.10140 9.10404 9.22878 9.28008 9.46711 Alpha virt. eigenvalues -- 11.54084 11.68285 11.73807 23.84954 23.89943 Alpha virt. eigenvalues -- 23.96663 23.99109 24.01625 24.05140 66.89860 Alpha virt. eigenvalues -- 141.47642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564399 0.298257 0.092410 -0.119357 0.139992 -0.027340 2 Si 0.298257 11.497497 0.258725 -0.067521 -0.130168 -0.003115 3 C 0.092410 0.258725 5.709362 0.047338 -0.023489 0.011739 4 C -0.119357 -0.067521 0.047338 5.392509 0.109783 -0.037394 5 C 0.139992 -0.130168 -0.023489 0.109783 5.464197 0.412245 6 H -0.027340 -0.003115 0.011739 -0.037394 0.412245 0.606351 7 H -0.058344 0.025223 -0.015456 -0.032951 0.417618 -0.039873 8 H -0.000716 0.023553 -0.075765 0.468283 -0.076079 -0.008191 9 H 0.013366 0.002227 -0.018077 0.386660 -0.027441 -0.000987 10 H -0.010064 -0.016202 0.392684 -0.040228 0.015358 -0.000183 11 H -0.005389 -0.024340 0.394937 -0.029464 0.016747 -0.000181 12 F 0.034306 0.308773 0.027421 -0.020916 -0.021056 -0.000086 13 C -0.042819 0.287409 -0.028106 0.030149 -0.033902 -0.001342 14 C -0.019950 -0.043676 -0.017198 0.021329 0.033582 0.000583 15 H -0.002737 0.006728 -0.002714 -0.001666 -0.000439 0.000027 16 H 0.001406 -0.002513 0.000424 0.001058 -0.000642 -0.000002 17 H -0.002164 0.006454 0.000552 -0.004280 0.000604 0.000003 18 H -0.008949 -0.022764 -0.000560 -0.000531 0.000975 -0.000000 19 H 0.001381 -0.008243 -0.013279 -0.000724 -0.000782 0.000010 20 H 0.390999 -0.046055 -0.003148 0.014693 0.005475 -0.001847 21 H 0.397672 0.019525 -0.016192 0.021319 -0.085985 -0.011240 7 8 9 10 11 12 1 C -0.058344 -0.000716 0.013366 -0.010064 -0.005389 0.034306 2 Si 0.025223 0.023553 0.002227 -0.016202 -0.024340 0.308773 3 C -0.015456 -0.075765 -0.018077 0.392684 0.394937 0.027421 4 C -0.032951 0.468283 0.386660 -0.040228 -0.029464 -0.020916 5 C 0.417618 -0.076079 -0.027441 0.015358 0.016747 -0.021056 6 H -0.039873 -0.008191 -0.000987 -0.000183 -0.000181 -0.000086 7 H 0.592664 0.007949 -0.008217 0.000918 -0.000212 -0.000986 8 H 0.007949 0.600123 -0.039840 0.007417 -0.010766 -0.000139 9 H -0.008217 -0.039840 0.604888 -0.011756 -0.000577 -0.000025 10 H 0.000918 0.007417 -0.011756 0.561415 -0.030137 -0.002422 11 H -0.000212 -0.010766 -0.000577 -0.030137 0.572492 0.000764 12 F -0.000986 -0.000139 -0.000025 -0.002422 0.000764 9.230406 13 C 0.000004 -0.000989 -0.000664 -0.003023 0.007365 -0.063384 14 C -0.000451 -0.000211 -0.000054 0.003386 -0.006290 0.014737 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000006 0.000144 0.000031 -0.000000 0.000871 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000056 -0.000382 19 H 0.000005 0.000038 -0.000004 0.000088 0.000712 0.000996 20 H -0.009001 -0.000133 -0.000196 -0.000029 0.000028 -0.001217 21 H 0.007834 0.000592 -0.000094 -0.000174 -0.000107 0.000806 13 14 15 16 17 18 1 C -0.042819 -0.019950 -0.002737 0.001406 -0.002164 -0.008949 2 Si 0.287409 -0.043676 0.006728 -0.002513 0.006454 -0.022764 3 C -0.028106 -0.017198 -0.002714 0.000424 0.000552 -0.000560 4 C 0.030149 0.021329 -0.001666 0.001058 -0.004280 -0.000531 5 C -0.033902 0.033582 -0.000439 -0.000642 0.000604 0.000975 6 H -0.001342 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000004 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000989 -0.000211 -0.000040 -0.000009 0.000144 0.000008 9 H -0.000664 -0.000054 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003023 0.003386 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007365 -0.006290 0.000118 -0.000100 0.000871 -0.000056 12 F -0.063384 0.014737 -0.000051 -0.000152 -0.000047 -0.000382 13 C 5.909229 -0.211558 -0.056950 -0.007589 -0.063244 0.408156 14 C -0.211558 5.460092 0.426752 0.384182 0.430463 -0.037739 15 H -0.056950 0.426752 0.575455 -0.031016 -0.034839 -0.005474 16 H -0.007589 0.384182 -0.031016 0.579811 -0.031255 -0.007500 17 H -0.063244 0.430463 -0.034839 -0.031255 0.573322 0.007668 18 H 0.408156 -0.037739 -0.005474 -0.007500 0.007668 0.572309 19 H 0.393495 -0.035503 0.007515 -0.008088 -0.004788 -0.031828 20 H -0.000877 0.004158 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006345 -0.009331 0.002338 -0.000077 0.000161 0.000771 19 20 21 1 C 0.001381 0.390999 0.397672 2 Si -0.008243 -0.046055 0.019525 3 C -0.013279 -0.003148 -0.016192 4 C -0.000724 0.014693 0.021319 5 C -0.000782 0.005475 -0.085985 6 H 0.000010 -0.001847 -0.011240 7 H 0.000005 -0.009001 0.007834 8 H 0.000038 -0.000133 0.000592 9 H -0.000004 -0.000196 -0.000094 10 H 0.000088 -0.000029 -0.000174 11 H 0.000712 0.000028 -0.000107 12 F 0.000996 -0.001217 0.000806 13 C 0.393495 -0.000877 0.006345 14 C -0.035503 0.004158 -0.009331 15 H 0.007515 -0.000064 0.002338 16 H -0.008088 -0.000002 -0.000077 17 H -0.004788 -0.000017 0.000161 18 H -0.031828 0.000080 0.000771 19 H 0.571035 -0.000090 -0.000058 20 H -0.000090 0.559633 -0.031297 21 H -0.000058 -0.031297 0.580996 Mulliken charges: 1 1 C -0.636358 2 Si 1.630224 3 C -0.721609 4 C -0.138089 5 C -0.216593 6 H 0.100822 7 H 0.113253 8 H 0.104769 9 H 0.100753 10 H 0.133029 11 H 0.113585 12 F -0.507343 13 C -0.527706 14 C -0.397302 15 H 0.117083 16 H 0.122063 17 H 0.120357 18 H 0.125847 19 H 0.128113 20 H 0.118907 21 H 0.116197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401255 2 Si 1.630224 3 C -0.474995 4 C 0.067432 5 C -0.002518 12 F -0.507343 13 C -0.273746 14 C -0.037800 APT charges: 1 1 C -0.291035 2 Si 1.589496 3 C -0.290297 4 C 0.115959 5 C 0.116824 6 H -0.057638 7 H -0.039672 8 H -0.043284 9 H -0.053956 10 H -0.016452 11 H -0.003431 12 F -0.713635 13 C -0.272945 14 C 0.084997 15 H -0.014379 16 H -0.033094 17 H -0.014662 18 H -0.021436 19 H -0.022424 20 H -0.010678 21 H -0.008257 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309970 2 Si 1.589496 3 C -0.310179 4 C 0.018719 5 C 0.019514 12 F -0.713635 13 C -0.316806 14 C 0.022861 Electronic spatial extent (au): = 1261.6721 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1667 Y= -1.8898 Z= 0.2193 Tot= 1.9098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2353 YY= -63.3099 ZZ= -57.1735 XY= 0.9018 XZ= -0.1733 YZ= 0.5818 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6710 YY= -4.4037 ZZ= 1.7327 XY= 0.9018 XZ= -0.1733 YZ= 0.5818 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6378 YYY= 2.5877 ZZZ= -1.9529 XYY= 1.7471 XXY= 7.1063 XXZ= -1.6377 XZZ= -2.3516 YZZ= 6.5698 YYZ= 1.9277 XYZ= -1.0152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.7642 YYYY= -477.2728 ZZZZ= -333.0486 XXXY= -3.1044 XXXZ= -3.0897 YYYX= -1.3412 YYYZ= 0.2425 ZZZX= 1.0071 ZZZY= -3.3319 XXYY= -232.5802 XXZZ= -211.1419 YYZZ= -123.8398 XXYZ= -2.4091 YYXZ= 1.2644 ZZXY= -1.2978 N-N= 4.864986491330D+02 E-N=-2.449297502778D+03 KE= 6.240348351027D+02 Exact polarizability: 102.794 -1.180 85.460 0.210 0.955 86.926 Approx polarizability: 131.222 -1.741 123.934 0.041 -0.092 124.112 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 -0.000065446 0.000015199 0.000093765 2 14 0.000237180 -0.000145623 0.000019439 3 6 -0.000062199 0.000041544 -0.000087600 4 6 -0.000100488 0.000070911 -0.000025204 5 6 -0.000109281 0.000040784 0.000019878 6 1 -0.000004284 0.000001283 -0.000004835 7 1 -0.000012135 0.000005194 0.000003410 8 1 -0.000011275 0.000007156 -0.000004432 9 1 -0.000005789 0.000004207 0.000002312 10 1 -0.000008615 0.000000866 -0.000014364 11 1 -0.000012906 0.000001175 0.000002382 12 9 -0.000056846 -0.000136088 -0.000006336 13 6 0.000164003 0.000009504 -0.000003666 14 6 0.000027433 0.000051504 -0.000005504 15 1 -0.000002251 -0.000000275 -0.000001091 16 1 0.000000636 0.000012965 -0.000002608 17 1 -0.000001621 0.000001127 -0.000001188 18 1 0.000018063 0.000003676 0.000000669 19 1 0.000016752 0.000006098 0.000000793 20 1 -0.000005695 0.000005797 0.000001740 21 1 -0.000005237 0.000002999 0.000012439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237180 RMS 0.000054692 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 486.5731251676 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000034 0.000061 -0.000046 Rot= 1.000000 0.000001 -0.000002 -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) = -626.034461690 A.U. after 6 cycles NFock= 6 Conv=0.87D-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 0.62979066D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10966 -24.64785 -10.17173 -10.17086 -10.17074 Alpha occ. eigenvalues -- -10.16097 -10.15279 -10.15255 -5.27962 -3.64042 Alpha occ. eigenvalues -- -3.63689 -3.63622 -1.16476 -0.80770 -0.76290 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62393 -0.57003 -0.51307 Alpha occ. eigenvalues -- -0.47213 -0.46863 -0.45083 -0.43866 -0.43134 Alpha occ. eigenvalues -- -0.42218 -0.41154 -0.37842 -0.37623 -0.36813 Alpha occ. eigenvalues -- -0.35920 -0.35472 -0.34040 -0.33044 -0.28894 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00841 0.00791 0.01413 0.01736 0.02558 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04940 0.05360 0.05670 Alpha virt. eigenvalues -- 0.06875 0.07183 0.07508 0.08869 0.09005 Alpha virt. eigenvalues -- 0.09893 0.10221 0.10450 0.10895 0.12181 Alpha virt. eigenvalues -- 0.12250 0.12926 0.13103 0.13628 0.14210 Alpha virt. eigenvalues -- 0.14393 0.14937 0.15255 0.16146 0.17425 Alpha virt. eigenvalues -- 0.17596 0.18216 0.19572 0.20333 0.20774 Alpha virt. eigenvalues -- 0.21181 0.21911 0.22981 0.23764 0.24736 Alpha virt. eigenvalues -- 0.25464 0.26355 0.27777 0.28763 0.29158 Alpha virt. eigenvalues -- 0.29822 0.30386 0.31752 0.33202 0.34120 Alpha virt. eigenvalues -- 0.34238 0.34804 0.35672 0.36663 0.38193 Alpha virt. eigenvalues -- 0.38775 0.39357 0.41736 0.42025 0.43337 Alpha virt. eigenvalues -- 0.44566 0.46478 0.46947 0.47250 0.48671 Alpha virt. eigenvalues -- 0.52106 0.53040 0.53807 0.54480 0.55811 Alpha virt. eigenvalues -- 0.56762 0.57597 0.59137 0.60166 0.61165 Alpha virt. eigenvalues -- 0.62013 0.62491 0.63758 0.64067 0.65539 Alpha virt. eigenvalues -- 0.66374 0.67400 0.67772 0.70185 0.71181 Alpha virt. eigenvalues -- 0.71526 0.72968 0.73698 0.74216 0.74961 Alpha virt. eigenvalues -- 0.75105 0.75301 0.77352 0.78792 0.81009 Alpha virt. eigenvalues -- 0.82266 0.84573 0.87345 0.89117 0.90703 Alpha virt. eigenvalues -- 0.91379 0.93596 0.95368 0.96953 1.01110 Alpha virt. eigenvalues -- 1.02388 1.04562 1.05732 1.07087 1.09973 Alpha virt. eigenvalues -- 1.12135 1.14518 1.17284 1.18958 1.20849 Alpha virt. eigenvalues -- 1.23268 1.23727 1.25504 1.27676 1.29220 Alpha virt. eigenvalues -- 1.30118 1.31262 1.31629 1.34060 1.38574 Alpha virt. eigenvalues -- 1.38839 1.39736 1.39981 1.41727 1.45633 Alpha virt. eigenvalues -- 1.47305 1.48591 1.49184 1.50188 1.52301 Alpha virt. eigenvalues -- 1.58039 1.66662 1.67308 1.69526 1.70849 Alpha virt. eigenvalues -- 1.72904 1.76211 1.79945 1.81817 1.83341 Alpha virt. eigenvalues -- 1.84386 1.85623 1.86229 1.88324 1.89868 Alpha virt. eigenvalues -- 1.92635 1.94757 1.96210 1.99001 2.01769 Alpha virt. eigenvalues -- 2.04226 2.07634 2.09447 2.13570 2.14758 Alpha virt. eigenvalues -- 2.16223 2.17673 2.21137 2.22212 2.23655 Alpha virt. eigenvalues -- 2.25208 2.26059 2.26560 2.28121 2.30178 Alpha virt. eigenvalues -- 2.32147 2.33048 2.35837 2.36222 2.37934 Alpha virt. eigenvalues -- 2.40347 2.41735 2.44508 2.44940 2.47001 Alpha virt. eigenvalues -- 2.52230 2.55748 2.56879 2.61373 2.64120 Alpha virt. eigenvalues -- 2.72541 2.74228 2.74759 2.77043 2.78305 Alpha virt. eigenvalues -- 2.80597 2.81586 2.82771 2.83659 2.85122 Alpha virt. eigenvalues -- 2.86549 2.89639 2.91907 2.99947 3.02748 Alpha virt. eigenvalues -- 3.11927 3.19991 3.21983 3.23079 3.25828 Alpha virt. eigenvalues -- 3.27589 3.28647 3.32026 3.34385 3.38579 Alpha virt. eigenvalues -- 3.38833 3.41046 3.44271 3.45035 3.45776 Alpha virt. eigenvalues -- 3.49132 3.51545 3.53081 3.55037 3.55885 Alpha virt. eigenvalues -- 3.56951 3.59717 3.61074 3.62651 3.63848 Alpha virt. eigenvalues -- 3.64850 3.66623 3.68757 3.74399 3.75814 Alpha virt. eigenvalues -- 3.79441 3.81475 3.86310 3.89814 3.92631 Alpha virt. eigenvalues -- 4.18858 4.19509 4.21261 4.22519 4.23415 Alpha virt. eigenvalues -- 4.27888 4.31312 4.39651 4.41763 4.42491 Alpha virt. eigenvalues -- 4.46299 5.98008 6.39844 6.43014 6.48866 Alpha virt. eigenvalues -- 9.10144 9.10411 9.22896 9.28024 9.46722 Alpha virt. eigenvalues -- 11.54145 11.68310 11.73854 23.84950 23.89964 Alpha virt. eigenvalues -- 23.96666 23.99111 24.01637 24.05152 66.89876 Alpha virt. eigenvalues -- 141.47699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566230 0.297064 0.093286 -0.119034 0.139520 -0.027103 2 Si 0.297064 11.496912 0.259371 -0.067217 -0.130625 -0.003137 3 C 0.093286 0.259371 5.709825 0.046223 -0.024435 0.011830 4 C -0.119034 -0.067217 0.046223 5.393254 0.110275 -0.037305 5 C 0.139520 -0.130625 -0.024435 0.110275 5.464028 0.411785 6 H -0.027103 -0.003137 0.011830 -0.037305 0.411785 0.606346 7 H -0.058815 0.025415 -0.015616 -0.033132 0.418157 -0.039811 8 H -0.000818 0.023642 -0.075638 0.468030 -0.075906 -0.008135 9 H 0.013303 0.002238 -0.018007 0.386794 -0.027551 -0.000991 10 H -0.010173 -0.016226 0.392706 -0.040204 0.015412 -0.000184 11 H -0.005437 -0.024374 0.394877 -0.029356 0.016823 -0.000183 12 F 0.034443 0.308651 0.027492 -0.021009 -0.021025 -0.000084 13 C -0.042528 0.287160 -0.027567 0.029801 -0.034016 -0.001347 14 C -0.020092 -0.043442 -0.017659 0.021710 0.033724 0.000580 15 H -0.002739 0.006718 -0.002703 -0.001680 -0.000434 0.000027 16 H 0.001407 -0.002539 0.000432 0.001055 -0.000642 -0.000002 17 H -0.002159 0.006446 0.000567 -0.004287 0.000613 0.000003 18 H -0.008943 -0.022710 -0.000566 -0.000527 0.000963 -0.000000 19 H 0.001386 -0.008340 -0.013259 -0.000731 -0.000783 0.000011 20 H 0.391086 -0.046003 -0.003181 0.014570 0.005510 -0.001858 21 H 0.397358 0.019693 -0.016215 0.021180 -0.085566 -0.011186 7 8 9 10 11 12 1 C -0.058815 -0.000818 0.013303 -0.010173 -0.005437 0.034443 2 Si 0.025415 0.023642 0.002238 -0.016226 -0.024374 0.308651 3 C -0.015616 -0.075638 -0.018007 0.392706 0.394877 0.027492 4 C -0.033132 0.468030 0.386794 -0.040204 -0.029356 -0.021009 5 C 0.418157 -0.075906 -0.027551 0.015412 0.016823 -0.021025 6 H -0.039811 -0.008135 -0.000991 -0.000184 -0.000183 -0.000084 7 H 0.592612 0.007953 -0.008257 0.000919 -0.000209 -0.001006 8 H 0.007953 0.600080 -0.039862 0.007409 -0.010745 -0.000140 9 H -0.008257 -0.039862 0.604916 -0.011802 -0.000565 -0.000025 10 H 0.000919 0.007409 -0.011802 0.561389 -0.030126 -0.002430 11 H -0.000209 -0.010745 -0.000565 -0.030126 0.572433 0.000759 12 F -0.001006 -0.000140 -0.000025 -0.002430 0.000759 9.230475 13 C 0.000000 -0.000947 -0.000661 -0.003009 0.007354 -0.063553 14 C -0.000449 -0.000240 -0.000058 0.003396 -0.006286 0.014847 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000145 0.000031 -0.000000 0.000870 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000393 19 H 0.000005 0.000038 -0.000004 0.000087 0.000712 0.000984 20 H -0.009048 -0.000136 -0.000193 -0.000029 0.000028 -0.001217 21 H 0.007837 0.000617 -0.000095 -0.000172 -0.000105 0.000800 13 14 15 16 17 18 1 C -0.042528 -0.020092 -0.002739 0.001407 -0.002159 -0.008943 2 Si 0.287160 -0.043442 0.006718 -0.002539 0.006446 -0.022710 3 C -0.027567 -0.017659 -0.002703 0.000432 0.000567 -0.000566 4 C 0.029801 0.021710 -0.001680 0.001055 -0.004287 -0.000527 5 C -0.034016 0.033724 -0.000434 -0.000642 0.000613 0.000963 6 H -0.001347 0.000580 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000000 -0.000449 0.000005 0.000000 0.000007 0.000010 8 H -0.000947 -0.000240 -0.000039 -0.000009 0.000145 0.000008 9 H -0.000661 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003009 0.003396 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007354 -0.006286 0.000118 -0.000100 0.000870 -0.000055 12 F -0.063553 0.014847 -0.000052 -0.000153 -0.000047 -0.000393 13 C 5.911355 -0.213297 -0.056883 -0.007588 -0.063295 0.408020 14 C -0.213297 5.461963 0.426662 0.384207 0.430484 -0.037714 15 H -0.056883 0.426662 0.575547 -0.031031 -0.034842 -0.005475 16 H -0.007588 0.384207 -0.031031 0.579879 -0.031271 -0.007516 17 H -0.063295 0.430484 -0.034842 -0.031271 0.573379 0.007673 18 H 0.408020 -0.037714 -0.005475 -0.007516 0.007673 0.572388 19 H 0.393600 -0.035569 0.007521 -0.008103 -0.004788 -0.031815 20 H -0.000912 0.004180 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006342 -0.009354 0.002338 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001386 0.391086 0.397358 2 Si -0.008340 -0.046003 0.019693 3 C -0.013259 -0.003181 -0.016215 4 C -0.000731 0.014570 0.021180 5 C -0.000783 0.005510 -0.085566 6 H 0.000011 -0.001858 -0.011186 7 H 0.000005 -0.009048 0.007837 8 H 0.000038 -0.000136 0.000617 9 H -0.000004 -0.000193 -0.000095 10 H 0.000087 -0.000029 -0.000172 11 H 0.000712 0.000028 -0.000105 12 F 0.000984 -0.001217 0.000800 13 C 0.393600 -0.000912 0.006342 14 C -0.035569 0.004180 -0.009354 15 H 0.007521 -0.000064 0.002338 16 H -0.008103 -0.000002 -0.000077 17 H -0.004788 -0.000017 0.000161 18 H -0.031815 0.000079 0.000773 19 H 0.571077 -0.000090 -0.000057 20 H -0.000090 0.559541 -0.031316 21 H -0.000057 -0.031316 0.580938 Mulliken charges: 1 1 C -0.637240 2 Si 1.631302 3 C -0.721762 4 C -0.138409 5 C -0.215827 6 H 0.100746 7 H 0.113422 8 H 0.104693 9 H 0.100785 10 H 0.133114 11 H 0.113566 12 F -0.507318 13 C -0.528031 14 C -0.397592 15 H 0.117036 16 H 0.122050 17 H 0.120329 18 H 0.125843 19 H 0.128118 20 H 0.119071 21 H 0.116105 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402064 2 Si 1.631302 3 C -0.475082 4 C 0.067069 5 C -0.001659 12 F -0.507318 13 C -0.274070 14 C -0.038178 APT charges: 1 1 C -0.291750 2 Si 1.590098 3 C -0.290435 4 C 0.115823 5 C 0.117014 6 H -0.057735 7 H -0.039659 8 H -0.043227 9 H -0.053872 10 H -0.016400 11 H -0.003396 12 F -0.713587 13 C -0.273434 14 C 0.085259 15 H -0.014443 16 H -0.033142 17 H -0.014713 18 H -0.021464 19 H -0.022437 20 H -0.010446 21 H -0.008054 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310250 2 Si 1.590098 3 C -0.310231 4 C 0.018723 5 C 0.019619 12 F -0.713587 13 C -0.317335 14 C 0.022962 Electronic spatial extent (au): = 1261.2092 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1601 Y= -1.8881 Z= 0.2209 Tot= 1.9078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2427 YY= -63.3075 ZZ= -57.1686 XY= 0.9049 XZ= -0.1745 YZ= 0.5850 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6636 YY= -4.4013 ZZ= 1.7376 XY= 0.9049 XZ= -0.1745 YZ= 0.5850 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6103 YYY= 2.5811 ZZZ= -1.9345 XYY= 1.7584 XXY= 7.1068 XXZ= -1.6433 XZZ= -2.3477 YZZ= 6.5644 YYZ= 1.9316 XYZ= -1.0126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1750 YYYY= -477.1285 ZZZZ= -333.1546 XXXY= -3.1650 XXXZ= -2.9999 YYYX= -1.3784 YYYZ= 0.1995 ZZZX= 1.1272 ZZZY= -3.4003 XXYY= -232.4857 XXZZ= -211.0576 YYZZ= -123.8440 XXYZ= -2.4244 YYXZ= 1.2997 ZZXY= -1.2912 N-N= 4.865731251676D+02 E-N=-2.449449139510D+03 KE= 6.240372580563D+02 Exact polarizability: 102.744 -1.181 85.447 0.201 0.959 86.921 Approx polarizability: 131.154 -1.746 123.914 0.031 -0.087 124.104 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 0.000130883 -0.000037147 -0.000057997 2 14 -0.000050418 -0.000094329 -0.000197788 3 6 -0.000102138 0.000083734 -0.000064534 4 6 -0.000127694 0.000189131 0.000126612 5 6 0.000227281 0.000006605 0.000143830 6 1 -0.000009496 -0.000036035 0.000003061 7 1 0.000047365 -0.000013561 0.000038691 8 1 -0.000038722 0.000034284 0.000032185 9 1 -0.000025411 -0.000026239 0.000003867 10 1 -0.000019333 -0.000000965 -0.000025075 11 1 -0.000007790 -0.000014375 0.000014616 12 9 0.000017328 -0.000086349 0.000012339 13 6 -0.000054496 0.000017423 -0.000012690 14 6 0.000009216 0.000011943 -0.000003306 15 1 0.000003680 0.000003606 -0.000001314 16 1 0.000002200 -0.000005522 -0.000000653 17 1 0.000003609 0.000002963 -0.000001144 18 1 -0.000001565 0.000000409 0.000001449 19 1 -0.000006348 0.000002420 0.000000791 20 1 -0.000010940 -0.000019321 0.000013773 21 1 0.000012789 -0.000018675 -0.000026713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227281 RMS 0.000064246 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 486.5851130438 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000034 -0.000061 0.000046 Rot= 1.000000 -0.000001 0.000002 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) = -626.034461699 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 0.62965797D+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= 6.63D+01 1.75D+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= 4.45D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10963 -24.64779 -10.17174 -10.17085 -10.17076 Alpha occ. eigenvalues -- -10.16102 -10.15277 -10.15256 -5.27959 -3.64040 Alpha occ. eigenvalues -- -3.63687 -3.63620 -1.16475 -0.80769 -0.76294 Alpha occ. eigenvalues -- -0.71198 -0.65124 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47218 -0.46857 -0.45086 -0.43873 -0.43130 Alpha occ. eigenvalues -- -0.42214 -0.41152 -0.37844 -0.37627 -0.36811 Alpha occ. eigenvalues -- -0.35923 -0.35472 -0.34036 -0.33044 -0.28897 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01416 0.01736 0.02560 Alpha virt. eigenvalues -- 0.03856 0.04259 0.04938 0.05363 0.05665 Alpha virt. eigenvalues -- 0.06874 0.07179 0.07509 0.08868 0.09008 Alpha virt. eigenvalues -- 0.09891 0.10224 0.10442 0.10900 0.12182 Alpha virt. eigenvalues -- 0.12248 0.12924 0.13108 0.13630 0.14209 Alpha virt. eigenvalues -- 0.14389 0.14944 0.15255 0.16146 0.17422 Alpha virt. eigenvalues -- 0.17597 0.18214 0.19559 0.20336 0.20782 Alpha virt. eigenvalues -- 0.21183 0.21920 0.22978 0.23767 0.24741 Alpha virt. eigenvalues -- 0.25461 0.26355 0.27778 0.28768 0.29162 Alpha virt. eigenvalues -- 0.29825 0.30369 0.31730 0.33209 0.34106 Alpha virt. eigenvalues -- 0.34239 0.34835 0.35659 0.36656 0.38201 Alpha virt. eigenvalues -- 0.38776 0.39374 0.41729 0.42020 0.43336 Alpha virt. eigenvalues -- 0.44568 0.46493 0.46955 0.47234 0.48652 Alpha virt. eigenvalues -- 0.52131 0.53040 0.53796 0.54467 0.55795 Alpha virt. eigenvalues -- 0.56756 0.57609 0.59135 0.60156 0.61170 Alpha virt. eigenvalues -- 0.62018 0.62499 0.63773 0.64074 0.65547 Alpha virt. eigenvalues -- 0.66369 0.67392 0.67783 0.70189 0.71175 Alpha virt. eigenvalues -- 0.71521 0.72961 0.73693 0.74213 0.74968 Alpha virt. eigenvalues -- 0.75097 0.75306 0.77351 0.78794 0.81031 Alpha virt. eigenvalues -- 0.82268 0.84544 0.87342 0.89133 0.90707 Alpha virt. eigenvalues -- 0.91409 0.93588 0.95324 0.96960 1.01144 Alpha virt. eigenvalues -- 1.02401 1.04589 1.05706 1.07068 1.09992 Alpha virt. eigenvalues -- 1.12103 1.14556 1.17283 1.18959 1.20864 Alpha virt. eigenvalues -- 1.23242 1.23714 1.25513 1.27673 1.29235 Alpha virt. eigenvalues -- 1.30093 1.31255 1.31608 1.34047 1.38595 Alpha virt. eigenvalues -- 1.38829 1.39745 1.39990 1.41714 1.45646 Alpha virt. eigenvalues -- 1.47305 1.48565 1.49195 1.50209 1.52304 Alpha virt. eigenvalues -- 1.58021 1.66661 1.67326 1.69508 1.70864 Alpha virt. eigenvalues -- 1.72891 1.76212 1.79930 1.81868 1.83324 Alpha virt. eigenvalues -- 1.84418 1.85652 1.86249 1.88287 1.89854 Alpha virt. eigenvalues -- 1.92616 1.94743 1.96203 1.99018 2.01779 Alpha virt. eigenvalues -- 2.04202 2.07642 2.09469 2.13572 2.14767 Alpha virt. eigenvalues -- 2.16224 2.17679 2.21133 2.22205 2.23669 Alpha virt. eigenvalues -- 2.25210 2.26038 2.26534 2.28139 2.30221 Alpha virt. eigenvalues -- 2.32137 2.33020 2.35854 2.36204 2.37931 Alpha virt. eigenvalues -- 2.40366 2.41722 2.44529 2.44934 2.46924 Alpha virt. eigenvalues -- 2.52271 2.55896 2.56827 2.61342 2.64125 Alpha virt. eigenvalues -- 2.72551 2.74241 2.74765 2.77009 2.78322 Alpha virt. eigenvalues -- 2.80608 2.81586 2.82768 2.83675 2.85133 Alpha virt. eigenvalues -- 2.86603 2.89636 2.91905 2.99951 3.02745 Alpha virt. eigenvalues -- 3.11908 3.20006 3.21987 3.23077 3.25855 Alpha virt. eigenvalues -- 3.27556 3.28614 3.32006 3.34368 3.38645 Alpha virt. eigenvalues -- 3.38826 3.41040 3.44252 3.45010 3.45841 Alpha virt. eigenvalues -- 3.49120 3.51552 3.53043 3.55023 3.55880 Alpha virt. eigenvalues -- 3.56950 3.59753 3.61074 3.62685 3.63839 Alpha virt. eigenvalues -- 3.64869 3.66580 3.68749 3.74317 3.75884 Alpha virt. eigenvalues -- 3.79414 3.81498 3.86291 3.89840 3.92630 Alpha virt. eigenvalues -- 4.18870 4.19493 4.21264 4.22514 4.23412 Alpha virt. eigenvalues -- 4.27887 4.31308 4.39661 4.41873 4.42387 Alpha virt. eigenvalues -- 4.46288 5.98018 6.39849 6.43018 6.48875 Alpha virt. eigenvalues -- 9.10153 9.10418 9.22907 9.28039 9.46746 Alpha virt. eigenvalues -- 11.54147 11.68297 11.73885 23.84948 23.89963 Alpha virt. eigenvalues -- 23.96677 23.99102 24.01635 24.05158 66.89888 Alpha virt. eigenvalues -- 141.47715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565286 0.299001 0.092873 -0.120229 0.138896 -0.027329 2 Si 0.299001 11.495741 0.257946 -0.067257 -0.130109 -0.003162 3 C 0.092873 0.257946 5.710569 0.046430 -0.022388 0.011640 4 C -0.120229 -0.067257 0.046430 5.392802 0.109761 -0.037473 5 C 0.138896 -0.130109 -0.022388 0.109761 5.464948 0.412493 6 H -0.027329 -0.003162 0.011640 -0.037473 0.412493 0.606371 7 H -0.058075 0.025206 -0.015489 -0.032734 0.417280 -0.039901 8 H -0.000738 0.023587 -0.076024 0.468795 -0.076388 -0.008232 9 H 0.013444 0.002158 -0.017991 0.386420 -0.027369 -0.000990 10 H -0.010078 -0.016163 0.392622 -0.039894 0.015233 -0.000182 11 H -0.005387 -0.024173 0.394873 -0.029379 0.016567 -0.000178 12 F 0.034454 0.308777 0.027449 -0.020988 -0.021160 -0.000086 13 C -0.043025 0.287640 -0.027829 0.030134 -0.034193 -0.001340 14 C -0.020004 -0.043423 -0.017350 0.021359 0.033706 0.000587 15 H -0.002727 0.006683 -0.002698 -0.001672 -0.000426 0.000027 16 H 0.001406 -0.002526 0.000433 0.001060 -0.000643 -0.000002 17 H -0.002146 0.006478 0.000525 -0.004277 0.000586 0.000003 18 H -0.008907 -0.022914 -0.000559 -0.000519 0.000977 -0.000000 19 H 0.001383 -0.008191 -0.013280 -0.000738 -0.000765 0.000010 20 H 0.390854 -0.046066 -0.003180 0.014731 0.005641 -0.001831 21 H 0.397819 0.019401 -0.016303 0.021494 -0.086081 -0.011288 7 8 9 10 11 12 1 C -0.058075 -0.000738 0.013444 -0.010078 -0.005387 0.034454 2 Si 0.025206 0.023587 0.002158 -0.016163 -0.024173 0.308777 3 C -0.015489 -0.076024 -0.017991 0.392622 0.394873 0.027449 4 C -0.032734 0.468795 0.386420 -0.039894 -0.029379 -0.020988 5 C 0.417280 -0.076388 -0.027369 0.015233 0.016567 -0.021160 6 H -0.039901 -0.008232 -0.000990 -0.000182 -0.000178 -0.000086 7 H 0.592612 0.007947 -0.008162 0.000925 -0.000214 -0.000983 8 H 0.007947 0.600048 -0.039773 0.007417 -0.010839 -0.000141 9 H -0.008162 -0.039773 0.604852 -0.011702 -0.000579 -0.000025 10 H 0.000925 0.007417 -0.011702 0.561412 -0.030180 -0.002440 11 H -0.000214 -0.010839 -0.000579 -0.030180 0.572531 0.000766 12 F -0.000983 -0.000141 -0.000025 -0.002440 0.000766 9.230982 13 C 0.000003 -0.001021 -0.000659 -0.003034 0.007318 -0.063569 14 C -0.000450 -0.000181 -0.000057 0.003395 -0.006303 0.014816 15 H 0.000005 -0.000042 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000145 0.000031 0.000000 0.000884 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000401 19 H 0.000005 0.000039 -0.000004 0.000088 0.000717 0.000990 20 H -0.008986 -0.000131 -0.000197 -0.000027 0.000028 -0.001226 21 H 0.007823 0.000577 -0.000095 -0.000172 -0.000108 0.000803 13 14 15 16 17 18 1 C -0.043025 -0.020004 -0.002727 0.001406 -0.002146 -0.008907 2 Si 0.287640 -0.043423 0.006683 -0.002526 0.006478 -0.022914 3 C -0.027829 -0.017350 -0.002698 0.000433 0.000525 -0.000559 4 C 0.030134 0.021359 -0.001672 0.001060 -0.004277 -0.000519 5 C -0.034193 0.033706 -0.000426 -0.000643 0.000586 0.000977 6 H -0.001340 0.000587 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000450 0.000005 0.000000 0.000006 0.000010 8 H -0.001021 -0.000181 -0.000042 -0.000010 0.000145 0.000008 9 H -0.000659 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003034 0.003395 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007318 -0.006303 0.000119 -0.000101 0.000884 -0.000055 12 F -0.063569 0.014816 -0.000052 -0.000153 -0.000047 -0.000401 13 C 5.910162 -0.212702 -0.057005 -0.007561 -0.063235 0.408352 14 C -0.212702 5.461283 0.426822 0.384169 0.430410 -0.037807 15 H -0.057005 0.426822 0.575481 -0.031024 -0.034855 -0.005480 16 H -0.007561 0.384169 -0.031024 0.579847 -0.031267 -0.007502 17 H -0.063235 0.430410 -0.034855 -0.031267 0.573453 0.007672 18 H 0.408352 -0.037807 -0.005480 -0.007502 0.007672 0.572283 19 H 0.393417 -0.035471 0.007517 -0.008095 -0.004791 -0.031824 20 H -0.000880 0.004170 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006367 -0.009326 0.002336 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001383 0.390854 0.397819 2 Si -0.008191 -0.046066 0.019401 3 C -0.013280 -0.003180 -0.016303 4 C -0.000738 0.014731 0.021494 5 C -0.000765 0.005641 -0.086081 6 H 0.000010 -0.001831 -0.011288 7 H 0.000005 -0.008986 0.007823 8 H 0.000039 -0.000131 0.000577 9 H -0.000004 -0.000197 -0.000095 10 H 0.000088 -0.000027 -0.000172 11 H 0.000717 0.000028 -0.000108 12 F 0.000990 -0.001226 0.000803 13 C 0.393417 -0.000880 0.006367 14 C -0.035471 0.004170 -0.009326 15 H 0.007517 -0.000064 0.002336 16 H -0.008095 -0.000002 -0.000077 17 H -0.004791 -0.000017 0.000161 18 H -0.031824 0.000080 0.000773 19 H 0.571023 -0.000090 -0.000058 20 H -0.000090 0.559613 -0.031286 21 H -0.000058 -0.031286 0.580912 Mulliken charges: 1 1 C -0.636772 2 Si 1.631366 3 C -0.722269 4 C -0.137825 5 C -0.216566 6 H 0.100865 7 H 0.113169 8 H 0.104957 9 H 0.100691 10 H 0.132856 11 H 0.113694 12 F -0.507767 13 C -0.527340 14 C -0.397642 15 H 0.117085 16 H 0.122046 17 H 0.120281 18 H 0.125855 19 H 0.128119 20 H 0.118866 21 H 0.116330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401576 2 Si 1.631366 3 C -0.475718 4 C 0.067823 5 C -0.002531 12 F -0.507767 13 C -0.273366 14 C -0.038231 APT charges: 1 1 C -0.291113 2 Si 1.589990 3 C -0.290979 4 C 0.116182 5 C 0.116681 6 H -0.057562 7 H -0.039637 8 H -0.043307 9 H -0.054049 10 H -0.016245 11 H -0.003236 12 F -0.713652 13 C -0.273283 14 C 0.085147 15 H -0.014408 16 H -0.033129 17 H -0.014727 18 H -0.021386 19 H -0.022419 20 H -0.010643 21 H -0.008224 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309981 2 Si 1.589990 3 C -0.310460 4 C 0.018826 5 C 0.019482 12 F -0.713652 13 C -0.317087 14 C 0.022883 Electronic spatial extent (au): = 1261.1572 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1631 Y= -1.8915 Z= 0.2184 Tot= 1.9110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2417 YY= -63.3072 ZZ= -57.1680 XY= 0.9023 XZ= -0.1715 YZ= 0.5816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6639 YY= -4.4016 ZZ= 1.7377 XY= 0.9023 XZ= -0.1715 YZ= 0.5816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6129 YYY= 2.5995 ZZZ= -1.9719 XYY= 1.7575 XXY= 7.1104 XXZ= -1.6344 XZZ= -2.3445 YZZ= 6.5702 YYZ= 1.9249 XYZ= -1.0193 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3161 YYYY= -476.9250 ZZZZ= -333.1765 XXXY= -3.1816 XXXZ= -3.1790 YYYX= -1.4132 YYYZ= 0.2766 ZZZX= 0.8632 ZZZY= -3.2947 XXYY= -232.4418 XXZZ= -211.0947 YYZZ= -123.7971 XXYZ= -2.3949 YYXZ= 1.2328 ZZXY= -1.3179 N-N= 4.865851130438D+02 E-N=-2.449473655847D+03 KE= 6.240376467614D+02 Exact polarizability: 102.756 -1.178 85.432 0.222 0.951 86.921 Approx polarizability: 131.172 -1.738 123.895 0.058 -0.097 124.104 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 -0.000130909 0.000035125 0.000061435 2 14 0.000049647 0.000094641 0.000199410 3 6 0.000101600 -0.000081115 0.000062575 4 6 0.000130100 -0.000190105 -0.000129326 5 6 -0.000223993 -0.000008657 -0.000142299 6 1 0.000007841 0.000035737 -0.000006422 7 1 -0.000048699 0.000010244 -0.000036482 8 1 0.000039674 -0.000031124 -0.000035947 9 1 0.000022324 0.000028581 -0.000003663 10 1 0.000018683 0.000003908 0.000027298 11 1 0.000008529 0.000019416 -0.000014458 12 9 -0.000017097 0.000086895 -0.000007324 13 6 0.000054584 -0.000017179 0.000013848 14 6 -0.000009426 -0.000012104 0.000001448 15 1 -0.000003656 -0.000005513 -0.000001300 16 1 -0.000002165 0.000005408 -0.000001541 17 1 -0.000003727 -0.000001495 -0.000001786 18 1 0.000001696 -0.000001971 0.000000598 19 1 0.000006306 -0.000000575 0.000000963 20 1 0.000010870 0.000013970 -0.000012473 21 1 -0.000012183 0.000015913 0.000025445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223993 RMS 0.000064220 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 486.6911270251 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000000 0.000028 -0.000028 Rot= 1.000000 -0.000023 0.000016 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) = -626.034461005 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 0.62894969D+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= 6.62D+01 1.74D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.29D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.67 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 -24.64780 -10.17171 -10.17083 -10.17076 Alpha occ. eigenvalues -- -10.16092 -10.15263 -10.15244 -5.27939 -3.64019 Alpha occ. eigenvalues -- -3.63666 -3.63599 -1.16480 -0.80774 -0.76300 Alpha occ. eigenvalues -- -0.71196 -0.65133 -0.62399 -0.57005 -0.51304 Alpha occ. eigenvalues -- -0.47219 -0.46863 -0.45089 -0.43874 -0.43131 Alpha occ. eigenvalues -- -0.42220 -0.41149 -0.37848 -0.37630 -0.36813 Alpha occ. eigenvalues -- -0.35924 -0.35463 -0.34037 -0.33044 -0.28904 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01416 0.01736 0.02565 Alpha virt. eigenvalues -- 0.03856 0.04260 0.04942 0.05364 0.05669 Alpha virt. eigenvalues -- 0.06876 0.07184 0.07511 0.08868 0.09009 Alpha virt. eigenvalues -- 0.09892 0.10225 0.10450 0.10901 0.12186 Alpha virt. eigenvalues -- 0.12250 0.12927 0.13111 0.13634 0.14210 Alpha virt. eigenvalues -- 0.14393 0.14942 0.15264 0.16159 0.17431 Alpha virt. eigenvalues -- 0.17592 0.18217 0.19571 0.20335 0.20786 Alpha virt. eigenvalues -- 0.21203 0.21916 0.22975 0.23771 0.24743 Alpha virt. eigenvalues -- 0.25464 0.26359 0.27784 0.28774 0.29155 Alpha virt. eigenvalues -- 0.29829 0.30379 0.31743 0.33226 0.34123 Alpha virt. eigenvalues -- 0.34260 0.34816 0.35670 0.36671 0.38214 Alpha virt. eigenvalues -- 0.38783 0.39367 0.41732 0.42027 0.43344 Alpha virt. eigenvalues -- 0.44580 0.46483 0.46949 0.47247 0.48661 Alpha virt. eigenvalues -- 0.52134 0.53038 0.53799 0.54486 0.55803 Alpha virt. eigenvalues -- 0.56767 0.57606 0.59145 0.60156 0.61169 Alpha virt. eigenvalues -- 0.62013 0.62500 0.63770 0.64083 0.65539 Alpha virt. eigenvalues -- 0.66376 0.67399 0.67782 0.70215 0.71176 Alpha virt. eigenvalues -- 0.71527 0.72977 0.73711 0.74249 0.74977 Alpha virt. eigenvalues -- 0.75108 0.75312 0.77381 0.78809 0.81045 Alpha virt. eigenvalues -- 0.82272 0.84563 0.87376 0.89130 0.90710 Alpha virt. eigenvalues -- 0.91414 0.93621 0.95384 0.96954 1.01150 Alpha virt. eigenvalues -- 1.02384 1.04586 1.05744 1.07093 1.09993 Alpha virt. eigenvalues -- 1.12142 1.14584 1.17292 1.18962 1.20865 Alpha virt. eigenvalues -- 1.23264 1.23737 1.25505 1.27684 1.29249 Alpha virt. eigenvalues -- 1.30121 1.31278 1.31631 1.34075 1.38600 Alpha virt. eigenvalues -- 1.38837 1.39757 1.40005 1.41729 1.45631 Alpha virt. eigenvalues -- 1.47304 1.48575 1.49206 1.50184 1.52330 Alpha virt. eigenvalues -- 1.58056 1.66655 1.67333 1.69569 1.70824 Alpha virt. eigenvalues -- 1.72909 1.76209 1.79912 1.81867 1.83318 Alpha virt. eigenvalues -- 1.84419 1.85639 1.86271 1.88294 1.89857 Alpha virt. eigenvalues -- 1.92662 1.94745 1.96211 1.99063 2.01833 Alpha virt. eigenvalues -- 2.04272 2.07653 2.09483 2.13578 2.14771 Alpha virt. eigenvalues -- 2.16230 2.17696 2.21159 2.22230 2.23694 Alpha virt. eigenvalues -- 2.25205 2.26086 2.26563 2.28161 2.30199 Alpha virt. eigenvalues -- 2.32145 2.33039 2.35849 2.36218 2.37933 Alpha virt. eigenvalues -- 2.40360 2.41728 2.44539 2.44982 2.46963 Alpha virt. eigenvalues -- 2.52254 2.55848 2.56848 2.61409 2.64142 Alpha virt. eigenvalues -- 2.72543 2.74228 2.74788 2.77040 2.78327 Alpha virt. eigenvalues -- 2.80612 2.81596 2.82785 2.83667 2.85148 Alpha virt. eigenvalues -- 2.86605 2.89655 2.91920 2.99962 3.02813 Alpha virt. eigenvalues -- 3.11941 3.20053 3.22041 3.23106 3.25861 Alpha virt. eigenvalues -- 3.27573 3.28666 3.32059 3.34416 3.38620 Alpha virt. eigenvalues -- 3.38844 3.41097 3.44264 3.45056 3.45844 Alpha virt. eigenvalues -- 3.49164 3.51578 3.53104 3.55036 3.55884 Alpha virt. eigenvalues -- 3.56957 3.59769 3.61095 3.62683 3.63880 Alpha virt. eigenvalues -- 3.64859 3.66634 3.68790 3.74381 3.75880 Alpha virt. eigenvalues -- 3.79497 3.81483 3.86302 3.89830 3.92671 Alpha virt. eigenvalues -- 4.18859 4.19508 4.21285 4.22523 4.23416 Alpha virt. eigenvalues -- 4.27883 4.31295 4.39677 4.41859 4.42477 Alpha virt. eigenvalues -- 4.46325 5.98116 6.39850 6.43024 6.48877 Alpha virt. eigenvalues -- 9.10160 9.10428 9.22930 9.28072 9.46772 Alpha virt. eigenvalues -- 11.54176 11.68360 11.73916 23.84965 23.89984 Alpha virt. eigenvalues -- 23.96692 23.99123 24.01648 24.05169 66.89901 Alpha virt. eigenvalues -- 141.47829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565063 0.298570 0.091881 -0.118776 0.139307 -0.027336 2 Si 0.298570 11.496035 0.258127 -0.067370 -0.130802 -0.003214 3 C 0.091881 0.258127 5.711710 0.046705 -0.023224 0.011774 4 C -0.118776 -0.067370 0.046705 5.392382 0.109987 -0.037406 5 C 0.139307 -0.130802 -0.023224 0.109987 5.465339 0.412321 6 H -0.027336 -0.003214 0.011774 -0.037406 0.412321 0.606414 7 H -0.058260 0.025296 -0.015430 -0.032931 0.417437 -0.039886 8 H -0.000651 0.023615 -0.075802 0.468203 -0.076095 -0.008213 9 H 0.013435 0.002154 -0.017984 0.386652 -0.027518 -0.000975 10 H -0.010091 -0.016202 0.392593 -0.040340 0.015462 -0.000183 11 H -0.005374 -0.024319 0.394963 -0.029440 0.016705 -0.000180 12 F 0.034207 0.308865 0.027451 -0.020865 -0.021063 -0.000086 13 C -0.042456 0.287408 -0.028173 0.029991 -0.034163 -0.001343 14 C -0.020205 -0.043579 -0.017333 0.021511 0.033853 0.000585 15 H -0.002784 0.006788 -0.002712 -0.001693 -0.000419 0.000027 16 H 0.001420 -0.002551 0.000425 0.001063 -0.000646 -0.000002 17 H -0.002149 0.006396 0.000576 -0.004281 0.000598 0.000003 18 H -0.008941 -0.022862 -0.000561 -0.000520 0.000963 -0.000000 19 H 0.001365 -0.008197 -0.013336 -0.000734 -0.000788 0.000011 20 H 0.391093 -0.046166 -0.003130 0.014657 0.005537 -0.001852 21 H 0.397519 0.019665 -0.016273 0.021413 -0.086129 -0.011274 7 8 9 10 11 12 1 C -0.058260 -0.000651 0.013435 -0.010091 -0.005374 0.034207 2 Si 0.025296 0.023615 0.002154 -0.016202 -0.024319 0.308865 3 C -0.015430 -0.075802 -0.017984 0.392593 0.394963 0.027451 4 C -0.032931 0.468203 0.386652 -0.040340 -0.029440 -0.020865 5 C 0.417437 -0.076095 -0.027518 0.015462 0.016705 -0.021063 6 H -0.039886 -0.008213 -0.000975 -0.000183 -0.000180 -0.000086 7 H 0.592642 0.007942 -0.008229 0.000914 -0.000212 -0.000989 8 H 0.007942 0.600085 -0.039845 0.007422 -0.010731 -0.000140 9 H -0.008229 -0.039845 0.604939 -0.011781 -0.000585 -0.000025 10 H 0.000914 0.007422 -0.011781 0.561396 -0.030111 -0.002438 11 H -0.000212 -0.010731 -0.000585 -0.030111 0.572450 0.000762 12 F -0.000989 -0.000140 -0.000025 -0.002438 0.000762 9.230896 13 C 0.000006 -0.000977 -0.000665 -0.003038 0.007346 -0.063599 14 C -0.000453 -0.000220 -0.000058 0.003404 -0.006296 0.014847 15 H 0.000005 -0.000039 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000868 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000056 -0.000393 19 H 0.000005 0.000039 -0.000004 0.000088 0.000719 0.000972 20 H -0.008969 -0.000133 -0.000195 -0.000030 0.000028 -0.001229 21 H 0.007837 0.000585 -0.000095 -0.000175 -0.000108 0.000809 13 14 15 16 17 18 1 C -0.042456 -0.020205 -0.002784 0.001420 -0.002149 -0.008941 2 Si 0.287408 -0.043579 0.006788 -0.002551 0.006396 -0.022862 3 C -0.028173 -0.017333 -0.002712 0.000425 0.000576 -0.000561 4 C 0.029991 0.021511 -0.001693 0.001063 -0.004281 -0.000520 5 C -0.034163 0.033853 -0.000419 -0.000646 0.000598 0.000963 6 H -0.001343 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000006 -0.000453 0.000005 0.000000 0.000006 0.000010 8 H -0.000977 -0.000220 -0.000039 -0.000009 0.000144 0.000008 9 H -0.000665 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003038 0.003404 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007346 -0.006296 0.000119 -0.000100 0.000868 -0.000056 12 F -0.063599 0.014847 -0.000052 -0.000153 -0.000047 -0.000393 13 C 5.912270 -0.213912 -0.056963 -0.007587 -0.063230 0.408121 14 C -0.213912 5.462723 0.426702 0.384201 0.430468 -0.037684 15 H -0.056963 0.426702 0.575523 -0.031036 -0.034835 -0.005458 16 H -0.007587 0.384201 -0.031036 0.579898 -0.031267 -0.007532 17 H -0.063230 0.430468 -0.034835 -0.031267 0.573335 0.007674 18 H 0.408121 -0.037684 -0.005458 -0.007532 0.007674 0.572364 19 H 0.393475 -0.035554 0.007525 -0.008112 -0.004807 -0.031807 20 H -0.000891 0.004180 -0.000064 -0.000002 -0.000017 0.000081 21 H 0.006339 -0.009367 0.002353 -0.000078 0.000161 0.000776 19 20 21 1 C 0.001365 0.391093 0.397519 2 Si -0.008197 -0.046166 0.019665 3 C -0.013336 -0.003130 -0.016273 4 C -0.000734 0.014657 0.021413 5 C -0.000788 0.005537 -0.086129 6 H 0.000011 -0.001852 -0.011274 7 H 0.000005 -0.008969 0.007837 8 H 0.000039 -0.000133 0.000585 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000030 -0.000175 11 H 0.000719 0.000028 -0.000108 12 F 0.000972 -0.001229 0.000809 13 C 0.393475 -0.000891 0.006339 14 C -0.035554 0.004180 -0.009367 15 H 0.007525 -0.000064 0.002353 16 H -0.008112 -0.000002 -0.000078 17 H -0.004807 -0.000017 0.000161 18 H -0.031807 0.000081 0.000776 19 H 0.571068 -0.000091 -0.000057 20 H -0.000091 0.559597 -0.031269 21 H -0.000057 -0.031269 0.581043 Mulliken charges: 1 1 C -0.636838 2 Si 1.632341 3 C -0.722247 4 C -0.138207 5 C -0.216664 6 H 0.100817 7 H 0.113257 8 H 0.104813 9 H 0.100741 10 H 0.133189 11 H 0.113551 12 F -0.507730 13 C -0.527961 14 C -0.397815 15 H 0.117044 16 H 0.122066 17 H 0.120372 18 H 0.125860 19 H 0.128221 20 H 0.118864 21 H 0.116323 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401651 2 Si 1.632341 3 C -0.475507 4 C 0.067347 5 C -0.002589 12 F -0.507730 13 C -0.273879 14 C -0.038332 APT charges: 1 1 C -0.291928 2 Si 1.590546 3 C -0.291063 4 C 0.116132 5 C 0.117020 6 H -0.057646 7 H -0.039660 8 H -0.043264 9 H -0.053977 10 H -0.016354 11 H -0.003237 12 F -0.713525 13 C -0.273919 14 C 0.085423 15 H -0.014437 16 H -0.033142 17 H -0.014684 18 H -0.021331 19 H -0.022350 20 H -0.010428 21 H -0.008174 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310530 2 Si 1.590546 3 C -0.310655 4 C 0.018891 5 C 0.019713 12 F -0.713525 13 C -0.317600 14 C 0.023160 Electronic spatial extent (au): = 1260.7234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1645 Y= -1.8889 Z= 0.2190 Tot= 1.9086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2388 YY= -63.3020 ZZ= -57.1660 XY= 0.9027 XZ= -0.1726 YZ= 0.5824 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6635 YY= -4.3997 ZZ= 1.7363 XY= 0.9027 XZ= -0.1726 YZ= 0.5824 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6250 YYY= 2.5903 ZZZ= -1.9494 XYY= 1.7544 XXY= 7.1164 XXZ= -1.6353 XZZ= -2.3545 YZZ= 6.5671 YYZ= 1.9274 XYZ= -1.0170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.9982 YYYY= -476.8945 ZZZZ= -332.8879 XXXY= -3.1587 XXXZ= -3.1014 YYYX= -1.4104 YYYZ= 0.2114 ZZZX= 1.0222 ZZZY= -3.3240 XXYY= -232.4154 XXZZ= -210.9899 YYZZ= -123.7570 XXYZ= -2.4094 YYXZ= 1.2632 ZZXY= -1.3109 N-N= 4.866911270251D+02 E-N=-2.449692087883D+03 KE= 6.240427590216D+02 Exact polarizability: 102.696 -1.175 85.418 0.208 0.956 86.885 Approx polarizability: 131.082 -1.732 123.872 0.037 -0.092 124.049 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 0.000101468 -0.000199761 0.000399034 2 14 0.000123015 0.000062135 -0.000040228 3 6 0.000187395 0.000036943 -0.000286790 4 6 0.000008178 0.000023692 -0.000029504 5 6 -0.000015439 -0.000035045 0.000021739 6 1 0.000032148 0.000009345 -0.000019632 7 1 -0.000030012 0.000012645 -0.000005022 8 1 -0.000020925 0.000011347 -0.000003578 9 1 0.000007473 -0.000019326 0.000014113 10 1 0.000008095 -0.000029487 -0.000072209 11 1 -0.000011984 -0.000023967 0.000022949 12 9 -0.000044124 0.000176197 -0.000074308 13 6 -0.000319588 0.000034907 -0.000040528 14 6 -0.000043482 -0.000055876 0.000005080 15 1 0.000007947 0.000012831 0.000001705 16 1 0.000002576 -0.000033114 0.000001817 17 1 0.000010924 -0.000000251 0.000003769 18 1 -0.000009684 -0.000011551 0.000015120 19 1 -0.000048931 0.000008244 0.000012920 20 1 0.000028682 0.000015470 -0.000006353 21 1 0.000026266 0.000004621 0.000079905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399034 RMS 0.000091262 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 486.4671893434 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000000 -0.000028 0.000028 Rot= 1.000000 0.000023 -0.000016 -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) = -626.034460968 A.U. after 7 cycles NFock= 7 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 0.63052996D+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= 6.64D+01 1.75D+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= 4.46D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.74 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 -- -66.10993 -24.64784 -10.17176 -10.17088 -10.17074 Alpha occ. eigenvalues -- -10.16107 -10.15294 -10.15267 -5.27982 -3.64063 Alpha occ. eigenvalues -- -3.63710 -3.63643 -1.16471 -0.80765 -0.76284 Alpha occ. eigenvalues -- -0.71201 -0.65117 -0.62388 -0.57001 -0.51309 Alpha occ. eigenvalues -- -0.47213 -0.46858 -0.45081 -0.43864 -0.43133 Alpha occ. eigenvalues -- -0.42212 -0.41156 -0.37838 -0.37620 -0.36811 Alpha occ. eigenvalues -- -0.35919 -0.35481 -0.34039 -0.33044 -0.28887 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01412 0.01735 0.02553 Alpha virt. eigenvalues -- 0.03855 0.04258 0.04936 0.05358 0.05667 Alpha virt. eigenvalues -- 0.06873 0.07178 0.07506 0.08869 0.09004 Alpha virt. eigenvalues -- 0.09891 0.10220 0.10442 0.10895 0.12177 Alpha virt. eigenvalues -- 0.12249 0.12923 0.13100 0.13624 0.14209 Alpha virt. eigenvalues -- 0.14389 0.14940 0.15247 0.16132 0.17417 Alpha virt. eigenvalues -- 0.17600 0.18214 0.19560 0.20334 0.20769 Alpha virt. eigenvalues -- 0.21161 0.21915 0.22984 0.23760 0.24734 Alpha virt. eigenvalues -- 0.25462 0.26350 0.27772 0.28757 0.29165 Alpha virt. eigenvalues -- 0.29817 0.30375 0.31739 0.33184 0.34103 Alpha virt. eigenvalues -- 0.34218 0.34823 0.35661 0.36648 0.38180 Alpha virt. eigenvalues -- 0.38769 0.39363 0.41732 0.42018 0.43330 Alpha virt. eigenvalues -- 0.44554 0.46488 0.46953 0.47236 0.48661 Alpha virt. eigenvalues -- 0.52104 0.53041 0.53804 0.54462 0.55803 Alpha virt. eigenvalues -- 0.56751 0.57600 0.59127 0.60166 0.61166 Alpha virt. eigenvalues -- 0.62017 0.62490 0.63761 0.64058 0.65547 Alpha virt. eigenvalues -- 0.66366 0.67393 0.67774 0.70159 0.71180 Alpha virt. eigenvalues -- 0.71520 0.72951 0.73680 0.74179 0.74953 Alpha virt. eigenvalues -- 0.75095 0.75295 0.77322 0.78776 0.80995 Alpha virt. eigenvalues -- 0.82261 0.84554 0.87312 0.89119 0.90700 Alpha virt. eigenvalues -- 0.91374 0.93563 0.95309 0.96959 1.01104 Alpha virt. eigenvalues -- 1.02407 1.04564 1.05694 1.07061 1.09972 Alpha virt. eigenvalues -- 1.12096 1.14489 1.17276 1.18956 1.20848 Alpha virt. eigenvalues -- 1.23247 1.23705 1.25512 1.27665 1.29205 Alpha virt. eigenvalues -- 1.30090 1.31238 1.31607 1.34031 1.38569 Alpha virt. eigenvalues -- 1.38830 1.39724 1.39967 1.41711 1.45648 Alpha virt. eigenvalues -- 1.47305 1.48581 1.49173 1.50213 1.52274 Alpha virt. eigenvalues -- 1.58005 1.66667 1.67301 1.69464 1.70888 Alpha virt. eigenvalues -- 1.72886 1.76214 1.79962 1.81819 1.83347 Alpha virt. eigenvalues -- 1.84385 1.85635 1.86207 1.88317 1.89865 Alpha virt. eigenvalues -- 1.92589 1.94755 1.96202 1.98956 2.01715 Alpha virt. eigenvalues -- 2.04157 2.07624 2.09434 2.13563 2.14753 Alpha virt. eigenvalues -- 2.16217 2.17657 2.21111 2.22188 2.23631 Alpha virt. eigenvalues -- 2.25213 2.26013 2.26531 2.28098 2.30199 Alpha virt. eigenvalues -- 2.32138 2.33029 2.35842 2.36207 2.37933 Alpha virt. eigenvalues -- 2.40353 2.41730 2.44497 2.44892 2.46961 Alpha virt. eigenvalues -- 2.52246 2.55795 2.56860 2.61306 2.64104 Alpha virt. eigenvalues -- 2.72549 2.74240 2.74737 2.77012 2.78300 Alpha virt. eigenvalues -- 2.80594 2.81577 2.82753 2.83668 2.85108 Alpha virt. eigenvalues -- 2.86546 2.89620 2.91893 2.99936 3.02680 Alpha virt. eigenvalues -- 3.11894 3.19943 3.21929 3.23051 3.25822 Alpha virt. eigenvalues -- 3.27571 3.28597 3.31974 3.34338 3.38602 Alpha virt. eigenvalues -- 3.38816 3.40989 3.44259 3.44989 3.45773 Alpha virt. eigenvalues -- 3.49087 3.51519 3.53020 3.55023 3.55882 Alpha virt. eigenvalues -- 3.56943 3.59701 3.61053 3.62652 3.63808 Alpha virt. eigenvalues -- 3.64860 3.66570 3.68717 3.74334 3.75816 Alpha virt. eigenvalues -- 3.79357 3.81492 3.86300 3.89824 3.92589 Alpha virt. eigenvalues -- 4.18870 4.19494 4.21240 4.22509 4.23411 Alpha virt. eigenvalues -- 4.27892 4.31326 4.39640 4.41774 4.42400 Alpha virt. eigenvalues -- 4.46262 5.97911 6.39843 6.43008 6.48863 Alpha virt. eigenvalues -- 9.10138 9.10400 9.22873 9.27991 9.46695 Alpha virt. eigenvalues -- 11.54117 11.68247 11.73822 23.84933 23.89944 Alpha virt. eigenvalues -- 23.96650 23.99090 24.01625 24.05141 66.89863 Alpha virt. eigenvalues -- 141.47586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566452 0.297498 0.094258 -0.120487 0.139122 -0.027097 2 Si 0.297498 11.496621 0.259193 -0.067106 -0.129933 -0.003085 3 C 0.094258 0.259193 5.708673 0.045965 -0.023595 0.011695 4 C -0.120487 -0.067106 0.045965 5.393651 0.110056 -0.037371 5 C 0.139122 -0.129933 -0.023595 0.110056 5.463613 0.411959 6 H -0.027097 -0.003085 0.011695 -0.037371 0.411959 0.606302 7 H -0.058628 0.025324 -0.015674 -0.032934 0.417998 -0.039827 8 H -0.000903 0.023615 -0.075859 0.468619 -0.076200 -0.008154 9 H 0.013310 0.002243 -0.018016 0.386564 -0.027401 -0.001005 10 H -0.010158 -0.016187 0.392734 -0.039759 0.015182 -0.000183 11 H -0.005449 -0.024229 0.394787 -0.029295 0.016684 -0.000181 12 F 0.034686 0.308565 0.027487 -0.021131 -0.021121 -0.000084 13 C -0.043103 0.287400 -0.027230 0.029945 -0.034045 -0.001344 14 C -0.019886 -0.043290 -0.017673 0.021558 0.033575 0.000581 15 H -0.002682 0.006613 -0.002689 -0.001659 -0.000440 0.000027 16 H 0.001393 -0.002513 0.000440 0.001052 -0.000639 -0.000002 17 H -0.002156 0.006528 0.000517 -0.004284 0.000600 0.000003 18 H -0.008909 -0.022764 -0.000564 -0.000526 0.000978 -0.000000 19 H 0.001403 -0.008335 -0.013203 -0.000735 -0.000761 0.000010 20 H 0.390847 -0.045905 -0.003230 0.014643 0.005614 -0.001838 21 H 0.397655 0.019428 -0.016243 0.021260 -0.085518 -0.011200 7 8 9 10 11 12 1 C -0.058628 -0.000903 0.013310 -0.010158 -0.005449 0.034686 2 Si 0.025324 0.023615 0.002243 -0.016187 -0.024229 0.308565 3 C -0.015674 -0.075859 -0.018016 0.392734 0.394787 0.027487 4 C -0.032934 0.468619 0.386564 -0.039759 -0.029295 -0.021131 5 C 0.417998 -0.076200 -0.027401 0.015182 0.016684 -0.021121 6 H -0.039827 -0.008154 -0.001005 -0.000183 -0.000181 -0.000084 7 H 0.592584 0.007958 -0.008190 0.000930 -0.000212 -0.000999 8 H 0.007958 0.600045 -0.039790 0.007405 -0.010854 -0.000141 9 H -0.008190 -0.039790 0.604828 -0.011722 -0.000559 -0.000025 10 H 0.000930 0.007405 -0.011722 0.561404 -0.030194 -0.002431 11 H -0.000212 -0.010854 -0.000559 -0.030194 0.572515 0.000763 12 F -0.000999 -0.000141 -0.000025 -0.002431 0.000763 9.230562 13 C -0.000002 -0.000990 -0.000655 -0.003005 0.007325 -0.063524 14 C -0.000446 -0.000202 -0.000057 0.003387 -0.006293 0.014816 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000007 0.000145 0.000031 -0.000000 0.000885 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000401 19 H 0.000005 0.000038 -0.000004 0.000087 0.000710 0.001002 20 H -0.009065 -0.000133 -0.000196 -0.000026 0.000028 -0.001213 21 H 0.007823 0.000608 -0.000095 -0.000169 -0.000104 0.000794 13 14 15 16 17 18 1 C -0.043103 -0.019886 -0.002682 0.001393 -0.002156 -0.008909 2 Si 0.287400 -0.043290 0.006613 -0.002513 0.006528 -0.022764 3 C -0.027230 -0.017673 -0.002689 0.000440 0.000517 -0.000564 4 C 0.029945 0.021558 -0.001659 0.001052 -0.004284 -0.000526 5 C -0.034045 0.033575 -0.000440 -0.000639 0.000600 0.000978 6 H -0.001344 0.000581 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000002 -0.000446 0.000005 0.000000 0.000007 0.000010 8 H -0.000990 -0.000202 -0.000041 -0.000009 0.000145 0.000008 9 H -0.000655 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003005 0.003387 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007325 -0.006293 0.000118 -0.000101 0.000885 -0.000055 12 F -0.063524 0.014816 -0.000052 -0.000152 -0.000047 -0.000401 13 C 5.909260 -0.212094 -0.056925 -0.007562 -0.063300 0.408250 14 C -0.212094 5.460529 0.426781 0.384174 0.430426 -0.037837 15 H -0.056925 0.426781 0.575505 -0.031019 -0.034862 -0.005497 16 H -0.007562 0.384174 -0.031019 0.579828 -0.031271 -0.007487 17 H -0.063300 0.430426 -0.034862 -0.031271 0.573497 0.007671 18 H 0.408250 -0.037837 -0.005497 -0.007487 0.007671 0.572307 19 H 0.393542 -0.035486 0.007513 -0.008085 -0.004772 -0.031832 20 H -0.000901 0.004170 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006371 -0.009314 0.002321 -0.000077 0.000161 0.000770 19 20 21 1 C 0.001403 0.390847 0.397655 2 Si -0.008335 -0.045905 0.019428 3 C -0.013203 -0.003230 -0.016243 4 C -0.000735 0.014643 0.021260 5 C -0.000761 0.005614 -0.085518 6 H 0.000010 -0.001838 -0.011200 7 H 0.000005 -0.009065 0.007823 8 H 0.000038 -0.000133 0.000608 9 H -0.000004 -0.000196 -0.000095 10 H 0.000087 -0.000026 -0.000169 11 H 0.000710 0.000028 -0.000104 12 F 0.001002 -0.001213 0.000794 13 C 0.393542 -0.000901 0.006371 14 C -0.035486 0.004170 -0.009314 15 H 0.007513 -0.000063 0.002321 16 H -0.008085 -0.000002 -0.000077 17 H -0.004772 -0.000017 0.000161 18 H -0.031832 0.000079 0.000770 19 H 0.571032 -0.000090 -0.000058 20 H -0.000090 0.559557 -0.031333 21 H -0.000058 -0.031333 0.580807 Mulliken charges: 1 1 C -0.637166 2 Si 1.630316 3 C -0.721775 4 C -0.138028 5 C -0.215730 6 H 0.100794 7 H 0.113333 8 H 0.104836 9 H 0.100734 10 H 0.132782 11 H 0.113710 12 F -0.507355 13 C -0.527413 14 C -0.397421 15 H 0.117077 16 H 0.122029 17 H 0.120237 18 H 0.125838 19 H 0.128016 20 H 0.119073 21 H 0.116113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401980 2 Si 1.630316 3 C -0.475283 4 C 0.067542 5 C -0.001603 12 F -0.507355 13 C -0.273559 14 C -0.038077 APT charges: 1 1 C -0.290933 2 Si 1.589542 3 C -0.290350 4 C 0.115871 5 C 0.116674 6 H -0.057650 7 H -0.039636 8 H -0.043270 9 H -0.053942 10 H -0.016292 11 H -0.003395 12 F -0.713714 13 C -0.272797 14 C 0.084984 15 H -0.014414 16 H -0.033128 17 H -0.014756 18 H -0.021519 19 H -0.022506 20 H -0.010662 21 H -0.008106 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309700 2 Si 1.589542 3 C -0.310037 4 C 0.018658 5 C 0.019388 12 F -0.713714 13 C -0.316822 14 C 0.022685 Electronic spatial extent (au): = 1261.6429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1586 Y= -1.8907 Z= 0.2203 Tot= 1.9101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2456 YY= -63.3127 ZZ= -57.1705 XY= 0.9045 XZ= -0.1734 YZ= 0.5842 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6640 YY= -4.4031 ZZ= 1.7391 XY= 0.9045 XZ= -0.1734 YZ= 0.5842 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5980 YYY= 2.5903 ZZZ= -1.9570 XYY= 1.7615 XXY= 7.1007 XXZ= -1.6425 XZZ= -2.3375 YZZ= 6.5675 YYZ= 1.9291 XYZ= -1.0149 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4922 YYYY= -477.1591 ZZZZ= -333.4430 XXXY= -3.1885 XXXZ= -3.0776 YYYX= -1.3812 YYYZ= 0.2647 ZZZX= 0.9681 ZZZY= -3.3710 XXYY= -232.5120 XXZZ= -211.1624 YYZZ= -123.8842 XXYZ= -2.4100 YYXZ= 1.2693 ZZXY= -1.2983 N-N= 4.864671893434D+02 E-N=-2.449230883160D+03 KE= 6.240321638537D+02 Exact polarizability: 102.805 -1.184 85.461 0.215 0.955 86.956 Approx polarizability: 131.243 -1.752 123.937 0.052 -0.091 124.158 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 -0.000099245 0.000197409 -0.000393652 2 14 -0.000123522 -0.000060695 0.000040680 3 6 -0.000187345 -0.000035235 0.000283377 4 6 -0.000007816 -0.000022813 0.000027773 5 6 0.000016336 0.000033436 -0.000021005 6 1 -0.000032806 -0.000011065 0.000017639 7 1 0.000029649 -0.000014343 0.000007082 8 1 0.000021024 -0.000010330 0.000000128 9 1 -0.000008203 0.000021609 -0.000015504 10 1 -0.000009471 0.000031312 0.000075378 11 1 0.000013546 0.000030216 -0.000021929 12 9 0.000044148 -0.000175182 0.000079112 13 6 0.000317248 -0.000035001 0.000042169 14 6 0.000042859 0.000055544 -0.000006929 15 1 -0.000008118 -0.000014535 -0.000004606 16 1 -0.000001920 0.000033103 -0.000003987 17 1 -0.000011136 0.000001872 -0.000006566 18 1 0.000010025 0.000009744 -0.000013656 19 1 0.000049118 -0.000006588 -0.000010766 20 1 -0.000029137 -0.000021768 0.000007107 21 1 -0.000025235 -0.000006691 -0.000081844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393652 RMS 0.000090616 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 486.5543386028 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000025 -0.000055 -0.000092 Rot= 1.000000 0.000000 0.000030 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) = -626.034460542 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 0.62915981D+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= 6.63D+01 1.75D+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= 4.46D+00 2.54D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.12D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10971 -24.64780 -10.17174 -10.17089 -10.17074 Alpha occ. eigenvalues -- -10.16102 -10.15279 -10.15265 -5.27965 -3.64046 Alpha occ. eigenvalues -- -3.63693 -3.63626 -1.16477 -0.80770 -0.76287 Alpha occ. eigenvalues -- -0.71202 -0.65123 -0.62390 -0.57004 -0.51308 Alpha occ. eigenvalues -- -0.47218 -0.46858 -0.45080 -0.43869 -0.43133 Alpha occ. eigenvalues -- -0.42215 -0.41156 -0.37842 -0.37624 -0.36810 Alpha occ. eigenvalues -- -0.35919 -0.35480 -0.34039 -0.33046 -0.28890 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01415 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04937 0.05363 0.05666 Alpha virt. eigenvalues -- 0.06872 0.07181 0.07508 0.08870 0.09007 Alpha virt. eigenvalues -- 0.09890 0.10222 0.10445 0.10900 0.12181 Alpha virt. eigenvalues -- 0.12248 0.12926 0.13105 0.13628 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14944 0.15248 0.16142 0.17426 Alpha virt. eigenvalues -- 0.17593 0.18215 0.19563 0.20336 0.20774 Alpha virt. eigenvalues -- 0.21178 0.21918 0.22976 0.23766 0.24728 Alpha virt. eigenvalues -- 0.25462 0.26351 0.27778 0.28763 0.29166 Alpha virt. eigenvalues -- 0.29832 0.30368 0.31729 0.33210 0.34095 Alpha virt. eigenvalues -- 0.34242 0.34830 0.35653 0.36656 0.38200 Alpha virt. eigenvalues -- 0.38771 0.39369 0.41730 0.42024 0.43333 Alpha virt. eigenvalues -- 0.44566 0.46488 0.46947 0.47242 0.48661 Alpha virt. eigenvalues -- 0.52128 0.53024 0.53796 0.54477 0.55792 Alpha virt. eigenvalues -- 0.56758 0.57601 0.59148 0.60164 0.61165 Alpha virt. eigenvalues -- 0.62022 0.62494 0.63764 0.64073 0.65554 Alpha virt. eigenvalues -- 0.66366 0.67398 0.67780 0.70180 0.71178 Alpha virt. eigenvalues -- 0.71525 0.72951 0.73673 0.74225 0.74963 Alpha virt. eigenvalues -- 0.75094 0.75312 0.77347 0.78789 0.81013 Alpha virt. eigenvalues -- 0.82259 0.84542 0.87354 0.89110 0.90692 Alpha virt. eigenvalues -- 0.91406 0.93599 0.95318 0.96951 1.01122 Alpha virt. eigenvalues -- 1.02394 1.04575 1.05720 1.07062 1.09979 Alpha virt. eigenvalues -- 1.12118 1.14542 1.17285 1.18952 1.20865 Alpha virt. eigenvalues -- 1.23248 1.23705 1.25494 1.27667 1.29237 Alpha virt. eigenvalues -- 1.30097 1.31256 1.31603 1.34037 1.38578 Alpha virt. eigenvalues -- 1.38822 1.39749 1.39982 1.41714 1.45639 Alpha virt. eigenvalues -- 1.47306 1.48561 1.49188 1.50191 1.52313 Alpha virt. eigenvalues -- 1.58013 1.66647 1.67320 1.69525 1.70826 Alpha virt. eigenvalues -- 1.72899 1.76215 1.79918 1.81863 1.83346 Alpha virt. eigenvalues -- 1.84399 1.85656 1.86232 1.88302 1.89859 Alpha virt. eigenvalues -- 1.92603 1.94764 1.96168 1.99027 2.01799 Alpha virt. eigenvalues -- 2.04174 2.07638 2.09465 2.13550 2.14754 Alpha virt. eigenvalues -- 2.16245 2.17676 2.21137 2.22196 2.23669 Alpha virt. eigenvalues -- 2.25202 2.26062 2.26556 2.28114 2.30201 Alpha virt. eigenvalues -- 2.32139 2.33014 2.35835 2.36205 2.37931 Alpha virt. eigenvalues -- 2.40356 2.41702 2.44509 2.44988 2.46918 Alpha virt. eigenvalues -- 2.52233 2.55826 2.56853 2.61345 2.64138 Alpha virt. eigenvalues -- 2.72554 2.74242 2.74747 2.77016 2.78313 Alpha virt. eigenvalues -- 2.80605 2.81579 2.82786 2.83676 2.85127 Alpha virt. eigenvalues -- 2.86581 2.89635 2.91904 2.99941 3.02745 Alpha virt. eigenvalues -- 3.11908 3.19967 3.22006 3.23081 3.25805 Alpha virt. eigenvalues -- 3.27569 3.28608 3.32006 3.34343 3.38591 Alpha virt. eigenvalues -- 3.38807 3.41088 3.44229 3.45036 3.45829 Alpha virt. eigenvalues -- 3.49101 3.51521 3.53074 3.54994 3.55879 Alpha virt. eigenvalues -- 3.56933 3.59738 3.61065 3.62665 3.63840 Alpha virt. eigenvalues -- 3.64854 3.66582 3.68741 3.74324 3.75860 Alpha virt. eigenvalues -- 3.79397 3.81464 3.86297 3.89822 3.92613 Alpha virt. eigenvalues -- 4.18866 4.19503 4.21261 4.22514 4.23413 Alpha virt. eigenvalues -- 4.27867 4.31301 4.39650 4.41805 4.42410 Alpha virt. eigenvalues -- 4.46297 5.97991 6.39847 6.43016 6.48874 Alpha virt. eigenvalues -- 9.10149 9.10414 9.22900 9.28022 9.46738 Alpha virt. eigenvalues -- 11.54139 11.68281 11.73870 23.84944 23.89954 Alpha virt. eigenvalues -- 23.96667 23.99094 24.01632 24.05159 66.89885 Alpha virt. eigenvalues -- 141.47682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566194 0.298553 0.093056 -0.119977 0.138901 -0.027295 2 Si 0.298553 11.495806 0.258829 -0.066979 -0.130749 -0.003160 3 C 0.093056 0.258829 5.709538 0.046002 -0.023101 0.011707 4 C -0.119977 -0.066979 0.046002 5.393015 0.110091 -0.037431 5 C 0.138901 -0.130749 -0.023101 0.110091 5.465295 0.412257 6 H -0.027295 -0.003160 0.011707 -0.037431 0.412257 0.606440 7 H -0.058372 0.025284 -0.015558 -0.032853 0.417608 -0.039864 8 H -0.000777 0.023590 -0.075870 0.468547 -0.076213 -0.008201 9 H 0.013447 0.002151 -0.017861 0.386519 -0.027504 -0.000994 10 H -0.010096 -0.016198 0.392701 -0.039969 0.015257 -0.000183 11 H -0.005388 -0.024170 0.394999 -0.029478 0.016641 -0.000180 12 F 0.034486 0.308773 0.027350 -0.020948 -0.021175 -0.000086 13 C -0.042721 0.287540 -0.027854 0.030093 -0.034175 -0.001342 14 C -0.020112 -0.043465 -0.017437 0.021395 0.033854 0.000583 15 H -0.002768 0.006773 -0.002692 -0.001693 -0.000422 0.000027 16 H 0.001408 -0.002523 0.000428 0.001059 -0.000643 -0.000002 17 H -0.002126 0.006402 0.000547 -0.004258 0.000578 0.000003 18 H -0.008847 -0.022732 -0.000500 -0.000518 0.000926 -0.000000 19 H 0.001334 -0.008241 -0.013303 -0.000745 -0.000765 0.000011 20 H 0.390882 -0.046028 -0.003189 0.014666 0.005701 -0.001856 21 H 0.397637 0.019514 -0.016311 0.021444 -0.086025 -0.011267 7 8 9 10 11 12 1 C -0.058372 -0.000777 0.013447 -0.010096 -0.005388 0.034486 2 Si 0.025284 0.023590 0.002151 -0.016198 -0.024170 0.308773 3 C -0.015558 -0.075870 -0.017861 0.392701 0.394999 0.027350 4 C -0.032853 0.468547 0.386519 -0.039969 -0.029478 -0.020948 5 C 0.417608 -0.076213 -0.027504 0.015257 0.016641 -0.021175 6 H -0.039864 -0.008201 -0.000994 -0.000183 -0.000180 -0.000086 7 H 0.592543 0.007947 -0.008193 0.000924 -0.000212 -0.000990 8 H 0.007947 0.600065 -0.039810 0.007414 -0.010809 -0.000141 9 H -0.008193 -0.039810 0.604802 -0.011714 -0.000569 -0.000025 10 H 0.000924 0.007414 -0.011714 0.561481 -0.030193 -0.002425 11 H -0.000212 -0.010809 -0.000569 -0.030193 0.572540 0.000762 12 F -0.000990 -0.000141 -0.000025 -0.002425 0.000762 9.230936 13 C 0.000004 -0.001013 -0.000662 -0.003006 0.007308 -0.063548 14 C -0.000449 -0.000190 -0.000056 0.003384 -0.006291 0.014827 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000143 0.000031 0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000364 19 H 0.000005 0.000039 -0.000004 0.000088 0.000719 0.000957 20 H -0.008982 -0.000132 -0.000195 -0.000028 0.000028 -0.001225 21 H 0.007831 0.000592 -0.000095 -0.000172 -0.000106 0.000801 13 14 15 16 17 18 1 C -0.042721 -0.020112 -0.002768 0.001408 -0.002126 -0.008847 2 Si 0.287540 -0.043465 0.006773 -0.002523 0.006402 -0.022732 3 C -0.027854 -0.017437 -0.002692 0.000428 0.000547 -0.000500 4 C 0.030093 0.021395 -0.001693 0.001059 -0.004258 -0.000518 5 C -0.034175 0.033854 -0.000422 -0.000643 0.000578 0.000926 6 H -0.001342 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000004 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.001013 -0.000190 -0.000040 -0.000010 0.000143 0.000008 9 H -0.000662 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003006 0.003384 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007308 -0.006291 0.000119 -0.000100 0.000879 -0.000055 12 F -0.063548 0.014827 -0.000052 -0.000153 -0.000047 -0.000364 13 C 5.909711 -0.212491 -0.057043 -0.007577 -0.063174 0.408076 14 C -0.212491 5.461188 0.426740 0.384190 0.430431 -0.037669 15 H -0.057043 0.426740 0.575615 -0.031045 -0.034857 -0.005404 16 H -0.007577 0.384190 -0.031045 0.579845 -0.031249 -0.007512 17 H -0.063174 0.430431 -0.034857 -0.031249 0.573395 0.007660 18 H 0.408076 -0.037669 -0.005404 -0.007512 0.007660 0.572282 19 H 0.393747 -0.035741 0.007528 -0.008072 -0.004861 -0.031825 20 H -0.000891 0.004172 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006364 -0.009336 0.002345 -0.000077 0.000158 0.000766 19 20 21 1 C 0.001334 0.390882 0.397637 2 Si -0.008241 -0.046028 0.019514 3 C -0.013303 -0.003189 -0.016311 4 C -0.000745 0.014666 0.021444 5 C -0.000765 0.005701 -0.086025 6 H 0.000011 -0.001856 -0.011267 7 H 0.000005 -0.008982 0.007831 8 H 0.000039 -0.000132 0.000592 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000719 0.000028 -0.000106 12 F 0.000957 -0.001225 0.000801 13 C 0.393747 -0.000891 0.006364 14 C -0.035741 0.004172 -0.009336 15 H 0.007528 -0.000064 0.002345 16 H -0.008072 -0.000002 -0.000077 17 H -0.004861 -0.000017 0.000158 18 H -0.031825 0.000079 0.000766 19 H 0.571037 -0.000090 -0.000057 20 H -0.000090 0.559445 -0.031262 21 H -0.000057 -0.031262 0.580811 Mulliken charges: 1 1 C -0.637419 2 Si 1.631031 3 C -0.721481 4 C -0.137983 5 C -0.216337 6 H 0.100833 7 H 0.113304 8 H 0.104861 9 H 0.100728 10 H 0.132811 11 H 0.113559 12 F -0.507713 13 C -0.527347 14 C -0.397527 15 H 0.116959 16 H 0.122032 17 H 0.120356 18 H 0.125662 19 H 0.128240 20 H 0.118987 21 H 0.116443 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401989 2 Si 1.631031 3 C -0.475110 4 C 0.067607 5 C -0.002200 12 F -0.507713 13 C -0.273445 14 C -0.038180 APT charges: 1 1 C -0.292132 2 Si 1.589915 3 C -0.289868 4 C 0.115771 5 C 0.117017 6 H -0.057695 7 H -0.039620 8 H -0.043300 9 H -0.053942 10 H -0.016483 11 H -0.003441 12 F -0.713676 13 C -0.273027 14 C 0.085093 15 H -0.014494 16 H -0.033144 17 H -0.014697 18 H -0.021387 19 H -0.022567 20 H -0.010278 21 H -0.008046 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310456 2 Si 1.589915 3 C -0.309792 4 C 0.018530 5 C 0.019703 12 F -0.713676 13 C -0.316981 14 C 0.022757 Electronic spatial extent (au): = 1261.2877 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1595 Y= -1.8901 Z= 0.2237 Tot= 1.9100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2456 YY= -63.3080 ZZ= -57.1670 XY= 0.9039 XZ= -0.1710 YZ= 0.5875 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6613 YY= -4.4011 ZZ= 1.7399 XY= 0.9039 XZ= -0.1710 YZ= 0.5875 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5967 YYY= 2.6037 ZZZ= -1.9250 XYY= 1.7598 XXY= 7.1111 XXZ= -1.6267 XZZ= -2.3379 YZZ= 6.5737 YYZ= 1.9399 XYZ= -1.0178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3236 YYYY= -477.0520 ZZZZ= -333.2154 XXXY= -3.1665 XXXZ= -3.0640 YYYX= -1.3978 YYYZ= 0.1827 ZZZX= 1.0978 ZZZY= -3.3713 XXYY= -232.4671 XXZZ= -211.1071 YYZZ= -123.8315 XXYZ= -2.3948 YYXZ= 1.2810 ZZXY= -1.3003 N-N= 4.865543386028D+02 E-N=-2.449409947914D+03 KE= 6.240360691712D+02 Exact polarizability: 102.768 -1.181 85.443 0.195 0.959 86.930 Approx polarizability: 131.189 -1.743 123.909 0.014 -0.084 124.119 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 0.000090167 -0.000186598 0.000164704 2 14 -0.000180598 -0.000047148 -0.000560430 3 6 -0.000212232 0.000107971 0.000422575 4 6 -0.000043511 0.000006988 0.000056689 5 6 0.000093646 -0.000063536 0.000014138 6 1 0.000038904 0.000013248 -0.000011643 7 1 -0.000020063 0.000007404 -0.000015379 8 1 0.000022509 -0.000012889 -0.000012301 9 1 -0.000016561 0.000037924 -0.000024563 10 1 -0.000015620 0.000016654 0.000046126 11 1 -0.000026889 0.000030349 0.000026148 12 9 0.000005218 0.000081140 -0.000004858 13 6 0.000170079 -0.000047417 -0.000265462 14 6 0.000022644 0.000020177 -0.000016565 15 1 -0.000007608 0.000035419 0.000017033 16 1 -0.000001762 0.000022721 0.000009604 17 1 -0.000005948 -0.000041745 0.000023490 18 1 0.000099379 -0.000039267 0.000043075 19 1 -0.000061863 0.000043997 0.000048528 20 1 0.000021108 0.000012823 -0.000019625 21 1 0.000029004 0.000001783 0.000058718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560430 RMS 0.000114348 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 486.6039131001 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000025 0.000055 0.000092 Rot= 1.000000 -0.000000 -0.000030 -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) = -626.034460555 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 0.63033616D+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= 6.63D+01 1.75D+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= 4.46D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.04D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10958 -24.64784 -10.17172 -10.17082 -10.17076 Alpha occ. eigenvalues -- -10.16097 -10.15277 -10.15246 -5.27956 -3.64036 Alpha occ. eigenvalues -- -3.63684 -3.63616 -1.16475 -0.80770 -0.76297 Alpha occ. eigenvalues -- -0.71195 -0.65127 -0.62397 -0.57002 -0.51304 Alpha occ. eigenvalues -- -0.47213 -0.46863 -0.45090 -0.43869 -0.43131 Alpha occ. eigenvalues -- -0.42217 -0.41150 -0.37844 -0.37626 -0.36813 Alpha occ. eigenvalues -- -0.35924 -0.35464 -0.34037 -0.33043 -0.28900 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01413 0.01736 0.02558 Alpha virt. eigenvalues -- 0.03856 0.04257 0.04941 0.05359 0.05670 Alpha virt. eigenvalues -- 0.06877 0.07180 0.07509 0.08867 0.09006 Alpha virt. eigenvalues -- 0.09894 0.10223 0.10448 0.10896 0.12182 Alpha virt. eigenvalues -- 0.12250 0.12924 0.13106 0.13631 0.14209 Alpha virt. eigenvalues -- 0.14391 0.14938 0.15262 0.16149 0.17421 Alpha virt. eigenvalues -- 0.17599 0.18216 0.19568 0.20334 0.20783 Alpha virt. eigenvalues -- 0.21186 0.21913 0.22983 0.23765 0.24749 Alpha virt. eigenvalues -- 0.25464 0.26358 0.27778 0.28768 0.29154 Alpha virt. eigenvalues -- 0.29815 0.30386 0.31753 0.33201 0.34132 Alpha virt. eigenvalues -- 0.34236 0.34809 0.35678 0.36663 0.38195 Alpha virt. eigenvalues -- 0.38781 0.39361 0.41735 0.42021 0.43341 Alpha virt. eigenvalues -- 0.44567 0.46483 0.46955 0.47242 0.48661 Alpha virt. eigenvalues -- 0.52109 0.53055 0.53808 0.54470 0.55813 Alpha virt. eigenvalues -- 0.56760 0.57605 0.59124 0.60158 0.61169 Alpha virt. eigenvalues -- 0.62009 0.62496 0.63766 0.64068 0.65532 Alpha virt. eigenvalues -- 0.66377 0.67394 0.67775 0.70194 0.71178 Alpha virt. eigenvalues -- 0.71522 0.72976 0.73716 0.74206 0.74969 Alpha virt. eigenvalues -- 0.75108 0.75295 0.77356 0.78797 0.81027 Alpha virt. eigenvalues -- 0.82274 0.84575 0.87334 0.89139 0.90718 Alpha virt. eigenvalues -- 0.91382 0.93584 0.95376 0.96961 1.01132 Alpha virt. eigenvalues -- 1.02397 1.04576 1.05719 1.07092 1.09986 Alpha virt. eigenvalues -- 1.12121 1.14532 1.17282 1.18966 1.20847 Alpha virt. eigenvalues -- 1.23262 1.23737 1.25523 1.27682 1.29218 Alpha virt. eigenvalues -- 1.30114 1.31260 1.31635 1.34069 1.38591 Alpha virt. eigenvalues -- 1.38846 1.39733 1.39989 1.41727 1.45640 Alpha virt. eigenvalues -- 1.47304 1.48595 1.49191 1.50207 1.52291 Alpha virt. eigenvalues -- 1.58048 1.66675 1.67313 1.69508 1.70886 Alpha virt. eigenvalues -- 1.72897 1.76207 1.79958 1.81820 1.83319 Alpha virt. eigenvalues -- 1.84404 1.85619 1.86245 1.88309 1.89862 Alpha virt. eigenvalues -- 1.92648 1.94735 1.96246 1.98992 2.01751 Alpha virt. eigenvalues -- 2.04254 2.07638 2.09451 2.13593 2.14770 Alpha virt. eigenvalues -- 2.16202 2.17676 2.21133 2.22222 2.23655 Alpha virt. eigenvalues -- 2.25217 2.26035 2.26537 2.28145 2.30197 Alpha virt. eigenvalues -- 2.32145 2.33053 2.35855 2.36219 2.37934 Alpha virt. eigenvalues -- 2.40357 2.41755 2.44524 2.44889 2.47006 Alpha virt. eigenvalues -- 2.52268 2.55817 2.56853 2.61370 2.64108 Alpha virt. eigenvalues -- 2.72538 2.74227 2.74776 2.77036 2.78313 Alpha virt. eigenvalues -- 2.80601 2.81594 2.82752 2.83658 2.85129 Alpha virt. eigenvalues -- 2.86570 2.89640 2.91907 2.99957 3.02748 Alpha virt. eigenvalues -- 3.11926 3.20030 3.21965 3.23073 3.25878 Alpha virt. eigenvalues -- 3.27576 3.28653 3.32027 3.34410 3.38625 Alpha virt. eigenvalues -- 3.38859 3.40998 3.44294 3.45009 3.45789 Alpha virt. eigenvalues -- 3.49151 3.51576 3.53050 3.55067 3.55887 Alpha virt. eigenvalues -- 3.56968 3.59733 3.61083 3.62671 3.63848 Alpha virt. eigenvalues -- 3.64864 3.66621 3.68766 3.74393 3.75837 Alpha virt. eigenvalues -- 3.79458 3.81509 3.86305 3.89832 3.92648 Alpha virt. eigenvalues -- 4.18863 4.19498 4.21264 4.22517 4.23415 Alpha virt. eigenvalues -- 4.27908 4.31321 4.39667 4.41828 4.42467 Alpha virt. eigenvalues -- 4.46290 5.98037 6.39845 6.43016 6.48866 Alpha virt. eigenvalues -- 9.10148 9.10414 9.22903 9.28041 9.46729 Alpha virt. eigenvalues -- 11.54154 11.68327 11.73868 23.84954 23.89972 Alpha virt. eigenvalues -- 23.96675 23.99119 24.01639 24.05152 66.89879 Alpha virt. eigenvalues -- 141.47733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565321 0.297513 0.093101 -0.119284 0.139523 -0.027137 2 Si 0.297513 11.496839 0.258495 -0.067497 -0.129983 -0.003140 3 C 0.093101 0.258495 5.710858 0.046654 -0.023723 0.011762 4 C -0.119284 -0.067497 0.046654 5.393017 0.109957 -0.037346 5 C 0.139523 -0.129983 -0.023723 0.109957 5.463656 0.412022 6 H -0.027137 -0.003140 0.011762 -0.037346 0.412022 0.606276 7 H -0.058516 0.025336 -0.015547 -0.033013 0.417828 -0.039849 8 H -0.000778 0.023640 -0.075791 0.468276 -0.076082 -0.008167 9 H 0.013299 0.002246 -0.018137 0.386695 -0.027415 -0.000987 10 H -0.010155 -0.016190 0.392625 -0.040127 0.015387 -0.000183 11 H -0.005436 -0.024378 0.394751 -0.029255 0.016749 -0.000180 12 F 0.034410 0.308657 0.027591 -0.021049 -0.021009 -0.000085 13 C -0.042839 0.287260 -0.027551 0.029843 -0.034030 -0.001345 14 C -0.019982 -0.043399 -0.017571 0.021675 0.033573 0.000583 15 H -0.002697 0.006628 -0.002708 -0.001660 -0.000438 0.000026 16 H 0.001406 -0.002542 0.000437 0.001056 -0.000642 -0.000002 17 H -0.002180 0.006522 0.000545 -0.004306 0.000621 0.000003 18 H -0.009003 -0.022894 -0.000625 -0.000528 0.001015 -0.000000 19 H 0.001434 -0.008292 -0.013235 -0.000724 -0.000783 0.000010 20 H 0.391057 -0.046041 -0.003171 0.014634 0.005450 -0.001833 21 H 0.397538 0.019581 -0.016207 0.021228 -0.085621 -0.011208 7 8 9 10 11 12 1 C -0.058516 -0.000778 0.013299 -0.010155 -0.005436 0.034410 2 Si 0.025336 0.023640 0.002246 -0.016190 -0.024378 0.308657 3 C -0.015547 -0.075791 -0.018137 0.392625 0.394751 0.027591 4 C -0.033013 0.468276 0.386695 -0.040127 -0.029255 -0.021049 5 C 0.417828 -0.076082 -0.027415 0.015387 0.016749 -0.021009 6 H -0.039849 -0.008167 -0.000987 -0.000183 -0.000180 -0.000085 7 H 0.592682 0.007953 -0.008226 0.000920 -0.000211 -0.000998 8 H 0.007953 0.600065 -0.039825 0.007413 -0.010775 -0.000141 9 H -0.008226 -0.039825 0.604965 -0.011790 -0.000575 -0.000025 10 H 0.000920 0.007413 -0.011790 0.561319 -0.030113 -0.002445 11 H -0.000211 -0.010775 -0.000575 -0.030113 0.572424 0.000762 12 F -0.000998 -0.000141 -0.000025 -0.002445 0.000762 9.230523 13 C -0.000001 -0.000955 -0.000658 -0.003037 0.007363 -0.063577 14 C -0.000450 -0.000232 -0.000059 0.003406 -0.006297 0.014837 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000117 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000147 0.000031 -0.000000 0.000875 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000429 19 H 0.000005 0.000038 -0.000004 0.000087 0.000710 0.001017 20 H -0.009052 -0.000134 -0.000196 -0.000028 0.000028 -0.001217 21 H 0.007829 0.000602 -0.000095 -0.000172 -0.000106 0.000802 13 14 15 16 17 18 1 C -0.042839 -0.019982 -0.002697 0.001406 -0.002180 -0.009003 2 Si 0.287260 -0.043399 0.006628 -0.002542 0.006522 -0.022894 3 C -0.027551 -0.017571 -0.002708 0.000437 0.000545 -0.000625 4 C 0.029843 0.021675 -0.001660 0.001056 -0.004306 -0.000528 5 C -0.034030 0.033573 -0.000438 -0.000642 0.000621 0.001015 6 H -0.001345 0.000583 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000001 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.000955 -0.000232 -0.000041 -0.000009 0.000147 0.000008 9 H -0.000658 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003037 0.003406 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007363 -0.006297 0.000117 -0.000101 0.000875 -0.000055 12 F -0.063577 0.014837 -0.000051 -0.000153 -0.000047 -0.000429 13 C 5.911821 -0.213502 -0.056844 -0.007573 -0.063355 0.408294 14 C -0.213502 5.462050 0.426743 0.384187 0.430463 -0.037852 15 H -0.056844 0.426743 0.575414 -0.031010 -0.034839 -0.005552 16 H -0.007573 0.384187 -0.031010 0.579882 -0.031289 -0.007506 17 H -0.063355 0.430463 -0.034839 -0.031289 0.573437 0.007685 18 H 0.408294 -0.037852 -0.005552 -0.007506 0.007685 0.572389 19 H 0.393270 -0.035301 0.007510 -0.008126 -0.004718 -0.031812 20 H -0.000901 0.004178 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006344 -0.009344 0.002329 -0.000077 0.000164 0.000780 19 20 21 1 C 0.001434 0.391057 0.397538 2 Si -0.008292 -0.046041 0.019581 3 C -0.013235 -0.003171 -0.016207 4 C -0.000724 0.014634 0.021228 5 C -0.000783 0.005450 -0.085621 6 H 0.000010 -0.001833 -0.011208 7 H 0.000005 -0.009052 0.007829 8 H 0.000038 -0.000134 0.000602 9 H -0.000004 -0.000196 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000710 0.000028 -0.000106 12 F 0.001017 -0.001217 0.000802 13 C 0.393270 -0.000901 0.006344 14 C -0.035301 0.004178 -0.009344 15 H 0.007510 -0.000063 0.002329 16 H -0.008126 -0.000002 -0.000077 17 H -0.004718 -0.000017 0.000164 18 H -0.031812 0.000080 0.000780 19 H 0.571064 -0.000090 -0.000058 20 H -0.000090 0.559710 -0.031340 21 H -0.000058 -0.031340 0.581039 Mulliken charges: 1 1 C -0.636594 2 Si 1.631638 3 C -0.722552 4 C -0.138248 5 C -0.216056 6 H 0.100779 7 H 0.113285 8 H 0.104788 9 H 0.100747 10 H 0.133160 11 H 0.113701 12 F -0.507372 13 C -0.528030 14 C -0.397705 15 H 0.117162 16 H 0.122063 17 H 0.120253 18 H 0.126038 19 H 0.127999 20 H 0.118950 21 H 0.115993 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401652 2 Si 1.631638 3 C -0.475691 4 C 0.067288 5 C -0.001992 12 F -0.507372 13 C -0.273993 14 C -0.038226 APT charges: 1 1 C -0.290733 2 Si 1.590177 3 C -0.291549 4 C 0.116234 5 C 0.116675 6 H -0.057601 7 H -0.039677 8 H -0.043235 9 H -0.053978 10 H -0.016162 11 H -0.003189 12 F -0.713563 13 C -0.273688 14 C 0.085313 15 H -0.014357 16 H -0.033126 17 H -0.014743 18 H -0.021465 19 H -0.022291 20 H -0.010810 21 H -0.008233 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309776 2 Si 1.590177 3 C -0.310900 4 C 0.019021 5 C 0.019398 12 F -0.713563 13 C -0.317444 14 C 0.023087 Electronic spatial extent (au): = 1261.0787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1637 Y= -1.8895 Z= 0.2156 Tot= 1.9088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2388 YY= -63.3067 ZZ= -57.1696 XY= 0.9033 XZ= -0.1750 YZ= 0.5791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6663 YY= -4.4017 ZZ= 1.7354 XY= 0.9033 XZ= -0.1750 YZ= 0.5791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6263 YYY= 2.5769 ZZZ= -1.9814 XYY= 1.7562 XXY= 7.1059 XXZ= -1.6510 XZZ= -2.3540 YZZ= 6.5608 YYZ= 1.9166 XYZ= -1.0141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1668 YYYY= -477.0014 ZZZZ= -333.1156 XXXY= -3.1806 XXXZ= -3.1151 YYYX= -1.3937 YYYZ= 0.2933 ZZZX= 0.8927 ZZZY= -3.3236 XXYY= -232.4603 XXZZ= -211.0455 YYZZ= -123.8096 XXYZ= -2.4246 YYXZ= 1.2515 ZZXY= -1.3088 N-N= 4.866039131001D+02 E-N=-2.449512874212D+03 KE= 6.240388377950D+02 Exact polarizability: 102.732 -1.178 85.436 0.228 0.951 86.912 Approx polarizability: 131.136 -1.742 123.900 0.075 -0.100 124.089 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 -0.000088818 0.000183504 -0.000160666 2 14 0.000177038 0.000050043 0.000563109 3 6 0.000214681 -0.000107280 -0.000424860 4 6 0.000044084 -0.000006086 -0.000058678 5 6 -0.000092876 0.000062117 -0.000013964 6 1 -0.000039259 -0.000015391 0.000009890 7 1 0.000019831 -0.000008918 0.000017386 8 1 -0.000022468 0.000014098 0.000008757 9 1 0.000015393 -0.000035575 0.000023554 10 1 0.000015466 -0.000012872 -0.000044425 11 1 0.000026946 -0.000026126 -0.000026827 12 9 -0.000005023 -0.000080803 0.000009762 13 6 -0.000175914 0.000052570 0.000265997 14 6 -0.000022538 -0.000021629 0.000014574 15 1 0.000007369 -0.000037074 -0.000020516 16 1 0.000002112 -0.000022778 -0.000011930 17 1 0.000005238 0.000043912 -0.000025129 18 1 -0.000096658 0.000034741 -0.000046728 19 1 0.000064920 -0.000044145 -0.000040352 20 1 -0.000021280 -0.000017998 0.000021167 21 1 -0.000028245 -0.000004311 -0.000060119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563109 RMS 0.000114649 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 486.6351409022 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000036 -0.000003 0.000007 Rot= 1.000000 0.000038 -0.000010 0.000011 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) = -626.034459967 A.U. after 7 cycles NFock= 7 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 0.62844011D+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= 6.63D+01 1.75D+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= 4.46D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.63D-07 5.11D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.46D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.08D-13 5.25D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.18D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10950 -24.64786 -10.17163 -10.17080 -10.17079 Alpha occ. eigenvalues -- -10.16102 -10.15270 -10.15239 -5.27950 -3.64030 Alpha occ. eigenvalues -- -3.63678 -3.63610 -1.16485 -0.80768 -0.76305 Alpha occ. eigenvalues -- -0.71189 -0.65126 -0.62402 -0.56997 -0.51307 Alpha occ. eigenvalues -- -0.47217 -0.46857 -0.45095 -0.43876 -0.43132 Alpha occ. eigenvalues -- -0.42223 -0.41155 -0.37851 -0.37632 -0.36803 Alpha occ. eigenvalues -- -0.35929 -0.35452 -0.34033 -0.33037 -0.28909 Alpha occ. eigenvalues -- -0.28343 Alpha virt. eigenvalues -- -0.00843 0.00790 0.01414 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04940 0.05359 0.05669 Alpha virt. eigenvalues -- 0.06870 0.07180 0.07510 0.08870 0.09008 Alpha virt. eigenvalues -- 0.09896 0.10223 0.10447 0.10905 0.12177 Alpha virt. eigenvalues -- 0.12248 0.12924 0.13104 0.13632 0.14206 Alpha virt. eigenvalues -- 0.14394 0.14942 0.15257 0.16155 0.17432 Alpha virt. eigenvalues -- 0.17593 0.18214 0.19562 0.20338 0.20799 Alpha virt. eigenvalues -- 0.21185 0.21915 0.22985 0.23766 0.24751 Alpha virt. eigenvalues -- 0.25479 0.26356 0.27782 0.28769 0.29170 Alpha virt. eigenvalues -- 0.29826 0.30376 0.31756 0.33195 0.34118 Alpha virt. eigenvalues -- 0.34240 0.34838 0.35675 0.36659 0.38194 Alpha virt. eigenvalues -- 0.38771 0.39370 0.41734 0.42022 0.43337 Alpha virt. eigenvalues -- 0.44548 0.46493 0.46964 0.47233 0.48666 Alpha virt. eigenvalues -- 0.52122 0.53048 0.53809 0.54461 0.55816 Alpha virt. eigenvalues -- 0.56751 0.57605 0.59123 0.60162 0.61164 Alpha virt. eigenvalues -- 0.62020 0.62503 0.63766 0.64072 0.65541 Alpha virt. eigenvalues -- 0.66375 0.67406 0.67785 0.70191 0.71175 Alpha virt. eigenvalues -- 0.71535 0.72990 0.73706 0.74238 0.74971 Alpha virt. eigenvalues -- 0.75098 0.75310 0.77365 0.78800 0.81014 Alpha virt. eigenvalues -- 0.82285 0.84592 0.87317 0.89130 0.90711 Alpha virt. eigenvalues -- 0.91409 0.93595 0.95318 0.96985 1.01142 Alpha virt. eigenvalues -- 1.02431 1.04610 1.05739 1.07086 1.09986 Alpha virt. eigenvalues -- 1.12132 1.14530 1.17281 1.18959 1.20857 Alpha virt. eigenvalues -- 1.23246 1.23719 1.25526 1.27677 1.29238 Alpha virt. eigenvalues -- 1.30103 1.31265 1.31632 1.34062 1.38592 Alpha virt. eigenvalues -- 1.38863 1.39750 1.39988 1.41745 1.45655 Alpha virt. eigenvalues -- 1.47297 1.48589 1.49206 1.50230 1.52295 Alpha virt. eigenvalues -- 1.58045 1.66669 1.67327 1.69465 1.70909 Alpha virt. eigenvalues -- 1.72897 1.76223 1.80016 1.81820 1.83326 Alpha virt. eigenvalues -- 1.84411 1.85659 1.86251 1.88314 1.89871 Alpha virt. eigenvalues -- 1.92583 1.94782 1.96225 1.98974 2.01749 Alpha virt. eigenvalues -- 2.04203 2.07648 2.09465 2.13568 2.14746 Alpha virt. eigenvalues -- 2.16213 2.17670 2.21136 2.22223 2.23654 Alpha virt. eigenvalues -- 2.25237 2.26043 2.26555 2.28123 2.30204 Alpha virt. eigenvalues -- 2.32145 2.33047 2.35870 2.36224 2.37935 Alpha virt. eigenvalues -- 2.40367 2.41743 2.44558 2.44926 2.46977 Alpha virt. eigenvalues -- 2.52304 2.55776 2.56885 2.61373 2.64129 Alpha virt. eigenvalues -- 2.72531 2.74253 2.74748 2.77028 2.78329 Alpha virt. eigenvalues -- 2.80619 2.81582 2.82776 2.83682 2.85130 Alpha virt. eigenvalues -- 2.86625 2.89662 2.91926 2.99990 3.02762 Alpha virt. eigenvalues -- 3.11941 3.20000 3.21987 3.23071 3.25864 Alpha virt. eigenvalues -- 3.27591 3.28666 3.32023 3.34453 3.38642 Alpha virt. eigenvalues -- 3.38834 3.41033 3.44290 3.45010 3.45826 Alpha virt. eigenvalues -- 3.49154 3.51548 3.53091 3.55039 3.55903 Alpha virt. eigenvalues -- 3.57017 3.59747 3.61093 3.62673 3.63866 Alpha virt. eigenvalues -- 3.64885 3.66633 3.68715 3.74304 3.75858 Alpha virt. eigenvalues -- 3.79498 3.81529 3.86298 3.89884 3.92631 Alpha virt. eigenvalues -- 4.18872 4.19488 4.21252 4.22516 4.23408 Alpha virt. eigenvalues -- 4.27930 4.31357 4.39692 4.41867 4.42496 Alpha virt. eigenvalues -- 4.46297 5.98033 6.39842 6.43017 6.48869 Alpha virt. eigenvalues -- 9.10150 9.10416 9.22912 9.28050 9.46760 Alpha virt. eigenvalues -- 11.54156 11.68364 11.73891 23.84960 23.89974 Alpha virt. eigenvalues -- 23.96681 23.99160 24.01639 24.05136 66.89890 Alpha virt. eigenvalues -- 141.47750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.568005 0.297385 0.093988 -0.120891 0.139236 -0.027305 2 Si 0.297385 11.496255 0.258829 -0.066505 -0.130618 -0.003074 3 C 0.093988 0.258829 5.708316 0.047304 -0.024066 0.011631 4 C -0.120891 -0.066505 0.047304 5.392561 0.109766 -0.037252 5 C 0.139236 -0.130618 -0.024066 0.109766 5.465339 0.412131 6 H -0.027305 -0.003074 0.011631 -0.037252 0.412131 0.606341 7 H -0.058385 0.025317 -0.015495 -0.032996 0.417655 -0.039841 8 H -0.000786 0.023590 -0.075748 0.468451 -0.076292 -0.008179 9 H 0.013301 0.002259 -0.018062 0.386636 -0.027381 -0.000991 10 H -0.010006 -0.016309 0.392806 -0.039811 0.015174 -0.000182 11 H -0.005471 -0.024212 0.394657 -0.029519 0.016789 -0.000182 12 F 0.034926 0.308449 0.027460 -0.021075 -0.021228 -0.000085 13 C -0.043370 0.287658 -0.027539 0.029842 -0.034151 -0.001343 14 C -0.019927 -0.043415 -0.017605 0.021491 0.033814 0.000580 15 H -0.002720 0.006611 -0.002718 -0.001647 -0.000431 0.000027 16 H 0.001406 -0.002535 0.000448 0.001054 -0.000645 -0.000002 17 H -0.002170 0.006530 0.000514 -0.004281 0.000606 0.000003 18 H -0.008984 -0.022824 -0.000541 -0.000527 0.000998 -0.000000 19 H 0.001370 -0.008387 -0.013344 -0.000688 -0.000776 0.000010 20 H 0.390561 -0.046043 -0.003252 0.014758 0.005774 -0.001843 21 H 0.397609 0.019449 -0.016222 0.021393 -0.085839 -0.011228 7 8 9 10 11 12 1 C -0.058385 -0.000786 0.013301 -0.010006 -0.005471 0.034926 2 Si 0.025317 0.023590 0.002259 -0.016309 -0.024212 0.308449 3 C -0.015495 -0.075748 -0.018062 0.392806 0.394657 0.027460 4 C -0.032996 0.468451 0.386636 -0.039811 -0.029519 -0.021075 5 C 0.417655 -0.076292 -0.027381 0.015174 0.016789 -0.021228 6 H -0.039841 -0.008179 -0.000991 -0.000182 -0.000182 -0.000085 7 H 0.592664 0.007966 -0.008170 0.000922 -0.000214 -0.000992 8 H 0.007966 0.600307 -0.039802 0.007409 -0.010906 -0.000142 9 H -0.008170 -0.039802 0.604765 -0.011685 -0.000554 -0.000026 10 H 0.000922 0.007409 -0.011685 0.561600 -0.030198 -0.002464 11 H -0.000214 -0.010906 -0.000554 -0.030198 0.572933 0.000770 12 F -0.000992 -0.000142 -0.000026 -0.002464 0.000770 9.231069 13 C -0.000008 -0.001034 -0.000655 -0.003009 0.007377 -0.063645 14 C -0.000446 -0.000172 -0.000056 0.003402 -0.006348 0.014833 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000000 0.000892 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000405 19 H 0.000005 0.000039 -0.000004 0.000089 0.000714 0.000994 20 H -0.009067 -0.000133 -0.000196 -0.000027 0.000028 -0.001236 21 H 0.007822 0.000596 -0.000093 -0.000171 -0.000106 0.000800 13 14 15 16 17 18 1 C -0.043370 -0.019927 -0.002720 0.001406 -0.002170 -0.008984 2 Si 0.287658 -0.043415 0.006611 -0.002535 0.006530 -0.022824 3 C -0.027539 -0.017605 -0.002718 0.000448 0.000514 -0.000541 4 C 0.029842 0.021491 -0.001647 0.001054 -0.004281 -0.000527 5 C -0.034151 0.033814 -0.000431 -0.000645 0.000606 0.000998 6 H -0.001343 0.000580 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000008 -0.000446 0.000005 0.000000 0.000006 0.000010 8 H -0.001034 -0.000172 -0.000041 -0.000010 0.000145 0.000008 9 H -0.000655 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003009 0.003402 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007377 -0.006348 0.000118 -0.000101 0.000892 -0.000055 12 F -0.063645 0.014833 -0.000052 -0.000153 -0.000047 -0.000405 13 C 5.912043 -0.213937 -0.056950 -0.007539 -0.063269 0.408085 14 C -0.213937 5.462400 0.426829 0.384145 0.430431 -0.037746 15 H -0.056950 0.426829 0.575446 -0.031028 -0.034835 -0.005494 16 H -0.007539 0.384145 -0.031028 0.579863 -0.031267 -0.007526 17 H -0.063269 0.430431 -0.034835 -0.031267 0.573354 0.007675 18 H 0.408085 -0.037746 -0.005494 -0.007526 0.007675 0.572359 19 H 0.393536 -0.035388 0.007519 -0.008110 -0.004775 -0.031812 20 H -0.000908 0.004186 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006406 -0.009335 0.002329 -0.000077 0.000162 0.000777 19 20 21 1 C 0.001370 0.390561 0.397609 2 Si -0.008387 -0.046043 0.019449 3 C -0.013344 -0.003252 -0.016222 4 C -0.000688 0.014758 0.021393 5 C -0.000776 0.005774 -0.085839 6 H 0.000010 -0.001843 -0.011228 7 H 0.000005 -0.009067 0.007822 8 H 0.000039 -0.000133 0.000596 9 H -0.000004 -0.000196 -0.000093 10 H 0.000089 -0.000027 -0.000171 11 H 0.000714 0.000028 -0.000106 12 F 0.000994 -0.001236 0.000800 13 C 0.393536 -0.000908 0.006406 14 C -0.035388 0.004186 -0.009335 15 H 0.007519 -0.000064 0.002329 16 H -0.008110 -0.000002 -0.000077 17 H -0.004775 -0.000017 0.000162 18 H -0.031812 0.000080 0.000777 19 H 0.570973 -0.000091 -0.000058 20 H -0.000091 0.559667 -0.031281 21 H -0.000058 -0.031281 0.580872 Mulliken charges: 1 1 C -0.637771 2 Si 1.631589 3 C -0.721360 4 C -0.138064 5 C -0.215854 6 H 0.100784 7 H 0.113240 8 H 0.104735 9 H 0.100677 10 H 0.132539 11 H 0.113589 12 F -0.507751 13 C -0.527589 14 C -0.397736 15 H 0.117127 16 H 0.122078 17 H 0.120313 18 H 0.125965 19 H 0.128185 20 H 0.119108 21 H 0.116196 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402467 2 Si 1.631589 3 C -0.475232 4 C 0.067348 5 C -0.001830 12 F -0.507751 13 C -0.273440 14 C -0.038217 APT charges: 1 1 C -0.291834 2 Si 1.590138 3 C -0.290265 4 C 0.115929 5 C 0.116961 6 H -0.057632 7 H -0.039638 8 H -0.043343 9 H -0.053887 10 H -0.016331 11 H -0.003729 12 F -0.713523 13 C -0.273764 14 C 0.085319 15 H -0.014372 16 H -0.033103 17 H -0.014671 18 H -0.021357 19 H -0.022278 20 H -0.010640 21 H -0.007978 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310452 2 Si 1.590138 3 C -0.310325 4 C 0.018699 5 C 0.019690 12 F -0.713523 13 C -0.317400 14 C 0.023173 Electronic spatial extent (au): = 1260.9684 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1695 Y= -1.8877 Z= 0.2259 Tot= 1.9087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2338 YY= -63.3001 ZZ= -57.1767 XY= 0.9023 XZ= -0.1737 YZ= 0.5822 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6697 YY= -4.3966 ZZ= 1.7268 XY= 0.9023 XZ= -0.1737 YZ= 0.5822 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6385 YYY= 2.6071 ZZZ= -1.9309 XYY= 1.7472 XXY= 7.1046 XXZ= -1.6432 XZZ= -2.3554 YZZ= 6.5728 YYZ= 1.9355 XYZ= -1.0157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0988 YYYY= -476.9455 ZZZZ= -333.1137 XXXY= -3.1707 XXXZ= -3.0421 YYYX= -1.3545 YYYZ= 0.2594 ZZZX= 1.0113 ZZZY= -3.4173 XXYY= -232.4305 XXZZ= -211.0218 YYZZ= -123.7836 XXYZ= -2.3992 YYXZ= 1.2878 ZZXY= -1.3010 N-N= 4.866351409022D+02 E-N=-2.449577437550D+03 KE= 6.240407435351D+02 Exact polarizability: 102.727 -1.181 85.427 0.205 0.956 86.906 Approx polarizability: 131.135 -1.744 123.884 0.034 -0.088 124.074 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 0.000229586 0.000172090 0.000422487 2 14 0.000453517 -0.000120248 -0.000527100 3 6 -0.000298319 -0.000299460 -0.000153268 4 6 -0.000168439 -0.000004617 -0.000003793 5 6 -0.000024309 0.000065794 0.000134912 6 1 0.000011038 -0.000011019 -0.000016431 7 1 0.000007063 -0.000003202 0.000001063 8 1 0.000050388 -0.000029411 -0.000021320 9 1 -0.000004628 0.000071831 -0.000005108 10 1 0.000008923 0.000044811 0.000115053 11 1 0.000049830 0.000044481 -0.000118121 12 9 -0.000054410 0.000182679 0.000082389 13 6 -0.000203248 0.000043681 0.000066989 14 6 -0.000046556 -0.000055351 0.000011332 15 1 0.000006775 -0.000010957 -0.000007760 16 1 0.000001112 -0.000030059 -0.000004016 17 1 0.000007759 0.000017097 -0.000008686 18 1 -0.000034867 0.000013475 -0.000010918 19 1 -0.000004317 -0.000016781 -0.000010733 20 1 0.000017712 -0.000049746 0.000099193 21 1 -0.000004609 -0.000025087 -0.000046164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527100 RMS 0.000136333 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 486.5230586872 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000036 0.000003 -0.000007 Rot= 1.000000 -0.000038 0.000010 -0.000011 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) = -626.034460037 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 0.63101096D+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= 6.63D+01 1.75D+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= 4.46D+00 2.55D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.57D-07 5.05D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 5.22D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.72 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 -- -66.10978 -24.64779 -10.17184 -10.17092 -10.17070 Alpha occ. eigenvalues -- -10.16097 -10.15286 -10.15271 -5.27971 -3.64052 Alpha occ. eigenvalues -- -3.63699 -3.63632 -1.16466 -0.80771 -0.76279 Alpha occ. eigenvalues -- -0.71209 -0.65124 -0.62385 -0.57009 -0.51305 Alpha occ. eigenvalues -- -0.47214 -0.46863 -0.45075 -0.43862 -0.43132 Alpha occ. eigenvalues -- -0.42208 -0.41151 -0.37836 -0.37618 -0.36821 Alpha occ. eigenvalues -- -0.35914 -0.35491 -0.34043 -0.33052 -0.28882 Alpha occ. eigenvalues -- -0.28351 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04938 0.05363 0.05666 Alpha virt. eigenvalues -- 0.06879 0.07181 0.07507 0.08867 0.09005 Alpha virt. eigenvalues -- 0.09887 0.10222 0.10445 0.10891 0.12186 Alpha virt. eigenvalues -- 0.12251 0.12926 0.13107 0.13627 0.14213 Alpha virt. eigenvalues -- 0.14388 0.14939 0.15253 0.16135 0.17415 Alpha virt. eigenvalues -- 0.17599 0.18217 0.19569 0.20332 0.20757 Alpha virt. eigenvalues -- 0.21179 0.21917 0.22974 0.23765 0.24726 Alpha virt. eigenvalues -- 0.25447 0.26354 0.27774 0.28762 0.29150 Alpha virt. eigenvalues -- 0.29821 0.30378 0.31726 0.33216 0.34109 Alpha virt. eigenvalues -- 0.34238 0.34801 0.35655 0.36660 0.38200 Alpha virt. eigenvalues -- 0.38781 0.39361 0.41731 0.42024 0.43337 Alpha virt. eigenvalues -- 0.44586 0.46478 0.46938 0.47250 0.48656 Alpha virt. eigenvalues -- 0.52116 0.53032 0.53794 0.54486 0.55789 Alpha virt. eigenvalues -- 0.56768 0.57601 0.59148 0.60160 0.61170 Alpha virt. eigenvalues -- 0.62011 0.62487 0.63764 0.64068 0.65545 Alpha virt. eigenvalues -- 0.66368 0.67385 0.67770 0.70184 0.71180 Alpha virt. eigenvalues -- 0.71511 0.72939 0.73684 0.74191 0.74959 Alpha virt. eigenvalues -- 0.75105 0.75297 0.77338 0.78786 0.81026 Alpha virt. eigenvalues -- 0.82249 0.84526 0.87371 0.89119 0.90699 Alpha virt. eigenvalues -- 0.91379 0.93590 0.95375 0.96928 1.01112 Alpha virt. eigenvalues -- 1.02359 1.04541 1.05700 1.07070 1.09979 Alpha virt. eigenvalues -- 1.12107 1.14543 1.17286 1.18959 1.20856 Alpha virt. eigenvalues -- 1.23264 1.23723 1.25491 1.27672 1.29216 Alpha virt. eigenvalues -- 1.30108 1.31251 1.31605 1.34044 1.38577 Alpha virt. eigenvalues -- 1.38805 1.39731 1.39983 1.41695 1.45624 Alpha virt. eigenvalues -- 1.47312 1.48566 1.49171 1.50168 1.52310 Alpha virt. eigenvalues -- 1.58016 1.66653 1.67306 1.69569 1.70803 Alpha virt. eigenvalues -- 1.72898 1.76200 1.79860 1.81865 1.83338 Alpha virt. eigenvalues -- 1.84393 1.85609 1.86231 1.88296 1.89852 Alpha virt. eigenvalues -- 1.92668 1.94719 1.96188 1.99044 2.01798 Alpha virt. eigenvalues -- 2.04226 2.07629 2.09452 2.13573 2.14780 Alpha virt. eigenvalues -- 2.16235 2.17683 2.21132 2.22193 2.23671 Alpha virt. eigenvalues -- 2.25182 2.26053 2.26538 2.28137 2.30195 Alpha virt. eigenvalues -- 2.32139 2.33021 2.35820 2.36200 2.37931 Alpha virt. eigenvalues -- 2.40346 2.41715 2.44477 2.44950 2.46948 Alpha virt. eigenvalues -- 2.52197 2.55865 2.56820 2.61343 2.64116 Alpha virt. eigenvalues -- 2.72560 2.74216 2.74776 2.77024 2.78298 Alpha virt. eigenvalues -- 2.80586 2.81591 2.82763 2.83652 2.85126 Alpha virt. eigenvalues -- 2.86527 2.89613 2.91886 2.99909 3.02731 Alpha virt. eigenvalues -- 3.11894 3.19996 3.21985 3.23084 3.25819 Alpha virt. eigenvalues -- 3.27555 3.28595 3.32009 3.34299 3.38581 Alpha virt. eigenvalues -- 3.38824 3.41053 3.44232 3.45035 3.45790 Alpha virt. eigenvalues -- 3.49099 3.51548 3.53034 3.55021 3.55860 Alpha virt. eigenvalues -- 3.56886 3.59722 3.61056 3.62663 3.63822 Alpha virt. eigenvalues -- 3.64833 3.66570 3.68792 3.74413 3.75839 Alpha virt. eigenvalues -- 3.79358 3.81445 3.86304 3.89771 3.92629 Alpha virt. eigenvalues -- 4.18856 4.19514 4.21273 4.22517 4.23419 Alpha virt. eigenvalues -- 4.27843 4.31263 4.39626 4.41766 4.42378 Alpha virt. eigenvalues -- 4.46293 5.97994 6.39851 6.43014 6.48871 Alpha virt. eigenvalues -- 9.10148 9.10412 9.22891 9.28013 9.46707 Alpha virt. eigenvalues -- 11.54136 11.68244 11.73848 23.84938 23.89953 Alpha virt. eigenvalues -- 23.96661 23.99053 24.01633 24.05174 66.89874 Alpha virt. eigenvalues -- 141.47665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.563531 0.298679 0.092140 -0.118362 0.139186 -0.027128 2 Si 0.298679 11.496395 0.258502 -0.067982 -0.130106 -0.003225 3 C 0.092140 0.258502 5.712064 0.045389 -0.022762 0.011838 4 C -0.118362 -0.067982 0.045389 5.393455 0.110280 -0.037526 5 C 0.139186 -0.130106 -0.022762 0.110280 5.463607 0.412151 6 H -0.027128 -0.003225 0.011838 -0.037526 0.412151 0.606375 7 H -0.058503 0.025302 -0.015609 -0.032869 0.417782 -0.039873 8 H -0.000769 0.023639 -0.075911 0.468373 -0.076004 -0.008189 9 H 0.013445 0.002137 -0.017936 0.386580 -0.027539 -0.000990 10 H -0.010243 -0.016083 0.392522 -0.040290 0.015470 -0.000184 11 H -0.005351 -0.024336 0.395090 -0.029219 0.016600 -0.000179 12 F 0.033969 0.308985 0.027471 -0.020919 -0.020956 -0.000085 13 C -0.042190 0.287151 -0.027860 0.030092 -0.034058 -0.001343 14 C -0.020165 -0.043457 -0.017401 0.021579 0.033615 0.000586 15 H -0.002746 0.006790 -0.002683 -0.001705 -0.000428 0.000027 16 H 0.001408 -0.002529 0.000417 0.001062 -0.000640 -0.000002 17 H -0.002135 0.006394 0.000579 -0.004284 0.000593 0.000003 18 H -0.008866 -0.022800 -0.000583 -0.000519 0.000943 -0.000000 19 H 0.001398 -0.008146 -0.013195 -0.000781 -0.000772 0.000010 20 H 0.391374 -0.046026 -0.003107 0.014542 0.005379 -0.001846 21 H 0.397566 0.019643 -0.016294 0.021279 -0.085806 -0.011246 7 8 9 10 11 12 1 C -0.058503 -0.000769 0.013445 -0.010243 -0.005351 0.033969 2 Si 0.025302 0.023639 0.002137 -0.016083 -0.024336 0.308985 3 C -0.015609 -0.075911 -0.017936 0.392522 0.395090 0.027471 4 C -0.032869 0.468373 0.386580 -0.040290 -0.029219 -0.020919 5 C 0.417782 -0.076004 -0.027539 0.015470 0.016600 -0.020956 6 H -0.039873 -0.008189 -0.000990 -0.000184 -0.000179 -0.000085 7 H 0.592561 0.007934 -0.008249 0.000923 -0.000210 -0.000996 8 H 0.007934 0.599824 -0.039834 0.007417 -0.010679 -0.000139 9 H -0.008249 -0.039834 0.605001 -0.011819 -0.000589 -0.000024 10 H 0.000923 0.007417 -0.011819 0.561199 -0.030105 -0.002405 11 H -0.000210 -0.010679 -0.000589 -0.030105 0.572033 0.000755 12 F -0.000996 -0.000139 -0.000024 -0.002405 0.000755 9.230386 13 C 0.000012 -0.000934 -0.000665 -0.003033 0.007294 -0.063478 14 C -0.000453 -0.000249 -0.000059 0.003389 -0.006241 0.014830 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 0.000000 0.000861 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000388 19 H 0.000005 0.000038 -0.000004 0.000086 0.000715 0.000980 20 H -0.008967 -0.000133 -0.000195 -0.000028 0.000028 -0.001206 21 H 0.007838 0.000598 -0.000096 -0.000173 -0.000106 0.000803 13 14 15 16 17 18 1 C -0.042190 -0.020165 -0.002746 0.001408 -0.002135 -0.008866 2 Si 0.287151 -0.043457 0.006790 -0.002529 0.006394 -0.022800 3 C -0.027860 -0.017401 -0.002683 0.000417 0.000579 -0.000583 4 C 0.030092 0.021579 -0.001705 0.001062 -0.004284 -0.000519 5 C -0.034058 0.033615 -0.000428 -0.000640 0.000593 0.000943 6 H -0.001343 0.000586 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000012 -0.000453 0.000005 0.000000 0.000006 0.000010 8 H -0.000934 -0.000249 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000665 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003033 0.003389 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007294 -0.006241 0.000119 -0.000100 0.000861 -0.000055 12 F -0.063478 0.014830 -0.000052 -0.000153 -0.000047 -0.000388 13 C 5.909491 -0.212068 -0.056937 -0.007610 -0.063262 0.408283 14 C -0.212068 5.460851 0.426653 0.384231 0.430464 -0.037773 15 H -0.056937 0.426653 0.575582 -0.031027 -0.034861 -0.005462 16 H -0.007610 0.384231 -0.031027 0.579864 -0.031271 -0.007492 17 H -0.063262 0.430464 -0.034861 -0.031271 0.573478 0.007670 18 H 0.408283 -0.037773 -0.005462 -0.007492 0.007670 0.572313 19 H 0.393483 -0.035652 0.007520 -0.008088 -0.004804 -0.031827 20 H -0.000884 0.004164 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006303 -0.009346 0.002345 -0.000077 0.000160 0.000769 19 20 21 1 C 0.001398 0.391374 0.397566 2 Si -0.008146 -0.046026 0.019643 3 C -0.013195 -0.003107 -0.016294 4 C -0.000781 0.014542 0.021279 5 C -0.000772 0.005379 -0.085806 6 H 0.000010 -0.001846 -0.011246 7 H 0.000005 -0.008967 0.007838 8 H 0.000038 -0.000133 0.000598 9 H -0.000004 -0.000195 -0.000096 10 H 0.000086 -0.000028 -0.000173 11 H 0.000715 0.000028 -0.000106 12 F 0.000980 -0.001206 0.000803 13 C 0.393483 -0.000884 0.006303 14 C -0.035652 0.004164 -0.009346 15 H 0.007520 -0.000064 0.002345 16 H -0.008088 -0.000002 -0.000077 17 H -0.004804 -0.000017 0.000160 18 H -0.031827 0.000079 0.000769 19 H 0.571128 -0.000090 -0.000057 20 H -0.000090 0.559487 -0.031320 21 H -0.000057 -0.031320 0.580979 Mulliken charges: 1 1 C -0.636236 2 Si 1.631074 3 C -0.722671 4 C -0.138175 5 C -0.216534 6 H 0.100828 7 H 0.113349 8 H 0.104914 9 H 0.100799 10 H 0.133435 11 H 0.113674 12 F -0.507331 13 C -0.527789 14 C -0.397497 15 H 0.116993 16 H 0.122017 17 H 0.120296 18 H 0.125733 19 H 0.128053 20 H 0.118832 21 H 0.116238 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401166 2 Si 1.631074 3 C -0.475562 4 C 0.067537 5 C -0.002358 12 F -0.507331 13 C -0.274004 14 C -0.038190 APT charges: 1 1 C -0.291029 2 Si 1.589954 3 C -0.291149 4 C 0.116074 5 C 0.116734 6 H -0.057664 7 H -0.039658 8 H -0.043193 9 H -0.054032 10 H -0.016318 11 H -0.002903 12 F -0.713716 13 C -0.272952 14 C 0.085087 15 H -0.014478 16 H -0.033168 17 H -0.014769 18 H -0.021493 19 H -0.022578 20 H -0.010448 21 H -0.008302 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309780 2 Si 1.589954 3 C -0.310369 4 C 0.018850 5 C 0.019413 12 F -0.713716 13 C -0.317023 14 C 0.022672 Electronic spatial extent (au): = 1261.3981 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1536 Y= -1.8919 Z= 0.2134 Tot= 1.9101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2506 YY= -63.3147 ZZ= -57.1599 XY= 0.9049 XZ= -0.1724 YZ= 0.5844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6578 YY= -4.4063 ZZ= 1.7485 XY= 0.9049 XZ= -0.1724 YZ= 0.5844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5846 YYY= 2.5735 ZZZ= -1.9754 XYY= 1.7686 XXY= 7.1125 XXZ= -1.6344 XZZ= -2.3365 YZZ= 6.5618 YYZ= 1.9211 XYZ= -1.0162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3918 YYYY= -477.1082 ZZZZ= -333.2169 XXXY= -3.1766 XXXZ= -3.1367 YYYX= -1.4372 YYYZ= 0.2166 ZZZX= 0.9793 ZZZY= -3.2775 XXYY= -232.4969 XXZZ= -211.1305 YYZZ= -123.8579 XXYZ= -2.4201 YYXZ= 1.2447 ZZXY= -1.3082 N-N= 4.865230586872D+02 E-N=-2.449345252482D+03 KE= 6.240341421706D+02 Exact polarizability: 102.774 -1.177 85.453 0.218 0.954 86.936 Approx polarizability: 131.191 -1.740 123.926 0.055 -0.096 124.134 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 -0.000229288 -0.000176490 -0.000417498 2 14 -0.000454152 0.000121218 0.000527557 3 6 0.000297616 0.000303534 0.000145303 4 6 0.000169580 0.000003472 0.000001520 5 6 0.000024968 -0.000067081 -0.000134144 6 1 -0.000011211 0.000008540 0.000015009 7 1 -0.000006955 0.000002156 0.000000648 8 1 -0.000049424 0.000031839 0.000017556 9 1 0.000002774 -0.000069407 0.000004534 10 1 -0.000013156 -0.000047393 -0.000109868 11 1 -0.000045608 -0.000035128 0.000122124 12 9 0.000054493 -0.000181897 -0.000077354 13 6 0.000202297 -0.000043467 -0.000066124 14 6 0.000046222 0.000054993 -0.000013231 15 1 -0.000006758 0.000009076 0.000005096 16 1 -0.000000891 0.000029971 0.000001776 17 1 -0.000007995 -0.000015472 0.000005955 18 1 0.000035035 -0.000015128 0.000012822 19 1 0.000004406 0.000018544 0.000012829 20 1 -0.000017982 0.000043647 -0.000098729 21 1 0.000006029 0.000024471 0.000044220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527557 RMS 0.000136013 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 486.5540728113 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000051 0.000028 -0.000054 Rot= 1.000000 0.000006 0.000017 -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) = -626.034459973 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 0.63013278D+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= 6.63D+01 1.75D+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= 4.46D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.16D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10971 -24.64780 -10.17170 -10.17081 -10.17079 Alpha occ. eigenvalues -- -10.16100 -10.15273 -10.15262 -5.27966 -3.64046 Alpha occ. eigenvalues -- -3.63695 -3.63627 -1.16460 -0.80763 -0.76308 Alpha occ. eigenvalues -- -0.71192 -0.65121 -0.62404 -0.56997 -0.51300 Alpha occ. eigenvalues -- -0.47208 -0.46856 -0.45092 -0.43877 -0.43127 Alpha occ. eigenvalues -- -0.42208 -0.41145 -0.37843 -0.37631 -0.36811 Alpha occ. eigenvalues -- -0.35931 -0.35465 -0.34036 -0.33038 -0.28904 Alpha occ. eigenvalues -- -0.28342 Alpha virt. eigenvalues -- -0.00842 0.00789 0.01412 0.01735 0.02557 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04939 0.05363 0.05668 Alpha virt. eigenvalues -- 0.06870 0.07179 0.07509 0.08867 0.09004 Alpha virt. eigenvalues -- 0.09893 0.10222 0.10454 0.10891 0.12180 Alpha virt. eigenvalues -- 0.12247 0.12927 0.13103 0.13632 0.14207 Alpha virt. eigenvalues -- 0.14392 0.14942 0.15253 0.16145 0.17422 Alpha virt. eigenvalues -- 0.17589 0.18212 0.19569 0.20339 0.20777 Alpha virt. eigenvalues -- 0.21177 0.21906 0.22982 0.23768 0.24753 Alpha virt. eigenvalues -- 0.25459 0.26355 0.27778 0.28764 0.29160 Alpha virt. eigenvalues -- 0.29827 0.30372 0.31746 0.33204 0.34111 Alpha virt. eigenvalues -- 0.34229 0.34823 0.35663 0.36662 0.38201 Alpha virt. eigenvalues -- 0.38771 0.39362 0.41739 0.42018 0.43333 Alpha virt. eigenvalues -- 0.44570 0.46479 0.46956 0.47235 0.48662 Alpha virt. eigenvalues -- 0.52120 0.53030 0.53811 0.54485 0.55804 Alpha virt. eigenvalues -- 0.56756 0.57599 0.59119 0.60164 0.61158 Alpha virt. eigenvalues -- 0.62008 0.62496 0.63759 0.64078 0.65535 Alpha virt. eigenvalues -- 0.66367 0.67398 0.67779 0.70201 0.71178 Alpha virt. eigenvalues -- 0.71519 0.72986 0.73684 0.74198 0.74967 Alpha virt. eigenvalues -- 0.75102 0.75298 0.77366 0.78790 0.81017 Alpha virt. eigenvalues -- 0.82268 0.84569 0.87334 0.89126 0.90667 Alpha virt. eigenvalues -- 0.91396 0.93588 0.95354 0.96957 1.01124 Alpha virt. eigenvalues -- 1.02380 1.04581 1.05713 1.07082 1.09978 Alpha virt. eigenvalues -- 1.12140 1.14536 1.17284 1.18956 1.20856 Alpha virt. eigenvalues -- 1.23250 1.23726 1.25504 1.27674 1.29234 Alpha virt. eigenvalues -- 1.30108 1.31265 1.31624 1.34047 1.38587 Alpha virt. eigenvalues -- 1.38829 1.39738 1.39973 1.41722 1.45648 Alpha virt. eigenvalues -- 1.47303 1.48585 1.49199 1.50190 1.52283 Alpha virt. eigenvalues -- 1.58049 1.66639 1.67322 1.69515 1.70840 Alpha virt. eigenvalues -- 1.72920 1.76217 1.79962 1.81840 1.83280 Alpha virt. eigenvalues -- 1.84406 1.85601 1.86228 1.88316 1.89879 Alpha virt. eigenvalues -- 1.92599 1.94788 1.96227 1.99052 2.01743 Alpha virt. eigenvalues -- 2.04256 2.07651 2.09429 2.13546 2.14723 Alpha virt. eigenvalues -- 2.16214 2.17666 2.21120 2.22200 2.23665 Alpha virt. eigenvalues -- 2.25230 2.26032 2.26567 2.28103 2.30201 Alpha virt. eigenvalues -- 2.32141 2.33033 2.35869 2.36226 2.37926 Alpha virt. eigenvalues -- 2.40338 2.41739 2.44498 2.44961 2.46935 Alpha virt. eigenvalues -- 2.52247 2.55817 2.56830 2.61343 2.64125 Alpha virt. eigenvalues -- 2.72523 2.74226 2.74760 2.77010 2.78297 Alpha virt. eigenvalues -- 2.80603 2.81587 2.82754 2.83679 2.85118 Alpha virt. eigenvalues -- 2.86537 2.89616 2.91890 2.99965 3.02717 Alpha virt. eigenvalues -- 3.11920 3.19995 3.21970 3.23066 3.25815 Alpha virt. eigenvalues -- 3.27604 3.28640 3.32021 3.34383 3.38600 Alpha virt. eigenvalues -- 3.38833 3.41111 3.44196 3.45057 3.45802 Alpha virt. eigenvalues -- 3.49130 3.51556 3.53101 3.55013 3.55870 Alpha virt. eigenvalues -- 3.56966 3.59737 3.61082 3.62660 3.63861 Alpha virt. eigenvalues -- 3.64863 3.66614 3.68767 3.74362 3.75824 Alpha virt. eigenvalues -- 3.79422 3.81503 3.86298 3.89845 3.92643 Alpha virt. eigenvalues -- 4.18874 4.19493 4.21260 4.22519 4.23397 Alpha virt. eigenvalues -- 4.27905 4.31310 4.39675 4.41860 4.42413 Alpha virt. eigenvalues -- 4.46302 5.98006 6.39844 6.43017 6.48871 Alpha virt. eigenvalues -- 9.10145 9.10410 9.22886 9.28027 9.46678 Alpha virt. eigenvalues -- 11.54130 11.68314 11.73809 23.84952 23.89977 Alpha virt. eigenvalues -- 23.96661 23.99115 24.01632 24.05150 66.89860 Alpha virt. eigenvalues -- 141.47687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565829 0.297907 0.093392 -0.119980 0.139180 -0.027192 2 Si 0.297907 11.496958 0.258632 -0.068007 -0.129354 -0.003086 3 C 0.093392 0.258632 5.711196 0.046189 -0.023831 0.011679 4 C -0.119980 -0.068007 0.046189 5.393710 0.110160 -0.037340 5 C 0.139180 -0.129354 -0.023831 0.110160 5.463597 0.412077 6 H -0.027192 -0.003086 0.011679 -0.037340 0.412077 0.606311 7 H -0.058484 0.025276 -0.015603 -0.032925 0.417821 -0.039850 8 H -0.000847 0.023622 -0.075939 0.468480 -0.076109 -0.008175 9 H 0.013351 0.002208 -0.017912 0.386467 -0.027408 -0.000996 10 H -0.010213 -0.016123 0.392501 -0.039998 0.015367 -0.000182 11 H -0.005404 -0.024142 0.394877 -0.029382 0.016668 -0.000180 12 F 0.034477 0.308913 0.027350 -0.021023 -0.021070 -0.000085 13 C -0.043080 0.287419 -0.027684 0.029678 -0.033917 -0.001342 14 C -0.019992 -0.043590 -0.017685 0.021893 0.033582 0.000581 15 H -0.002674 0.006693 -0.002699 -0.001693 -0.000404 0.000027 16 H 0.001409 -0.002552 0.000441 0.001057 -0.000644 -0.000002 17 H -0.002194 0.006447 0.000533 -0.004290 0.000623 0.000003 18 H -0.008971 -0.022679 -0.000566 -0.000509 0.000946 -0.000000 19 H 0.001390 -0.008320 -0.013361 -0.000742 -0.000767 0.000011 20 H 0.390941 -0.046075 -0.003171 0.014672 0.005541 -0.001832 21 H 0.397808 0.019311 -0.016102 0.021215 -0.085671 -0.011210 7 8 9 10 11 12 1 C -0.058484 -0.000847 0.013351 -0.010213 -0.005404 0.034477 2 Si 0.025276 0.023622 0.002208 -0.016123 -0.024142 0.308913 3 C -0.015603 -0.075939 -0.017912 0.392501 0.394877 0.027350 4 C -0.032925 0.468480 0.386467 -0.039998 -0.029382 -0.021023 5 C 0.417821 -0.076109 -0.027408 0.015367 0.016668 -0.021070 6 H -0.039850 -0.008175 -0.000996 -0.000182 -0.000180 -0.000085 7 H 0.592687 0.007957 -0.008204 0.000929 -0.000210 -0.000996 8 H 0.007957 0.600115 -0.039819 0.007417 -0.010774 -0.000140 9 H -0.008204 -0.039819 0.604935 -0.011746 -0.000584 -0.000025 10 H 0.000929 0.007417 -0.011746 0.561364 -0.030162 -0.002415 11 H -0.000210 -0.010774 -0.000584 -0.030162 0.572453 0.000770 12 F -0.000996 -0.000140 -0.000025 -0.002415 0.000770 9.230017 13 C 0.000000 -0.000988 -0.000660 -0.003032 0.007295 -0.063483 14 C -0.000444 -0.000198 -0.000062 0.003408 -0.006305 0.014831 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000120 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000373 19 H 0.000006 0.000039 -0.000004 0.000089 0.000723 0.000970 20 H -0.009083 -0.000135 -0.000196 -0.000028 0.000028 -0.001208 21 H 0.007824 0.000597 -0.000095 -0.000171 -0.000105 0.000799 13 14 15 16 17 18 1 C -0.043080 -0.019992 -0.002674 0.001409 -0.002194 -0.008971 2 Si 0.287419 -0.043590 0.006693 -0.002552 0.006447 -0.022679 3 C -0.027684 -0.017685 -0.002699 0.000441 0.000533 -0.000566 4 C 0.029678 0.021893 -0.001693 0.001057 -0.004290 -0.000509 5 C -0.033917 0.033582 -0.000404 -0.000644 0.000623 0.000946 6 H -0.001342 0.000581 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000000 -0.000444 0.000005 0.000000 0.000006 0.000010 8 H -0.000988 -0.000198 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000660 -0.000062 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003032 0.003408 -0.000029 0.000002 0.000000 -0.000051 11 H 0.007295 -0.006305 0.000120 -0.000100 0.000879 -0.000055 12 F -0.063483 0.014831 -0.000052 -0.000153 -0.000047 -0.000373 13 C 5.912398 -0.213950 -0.057047 -0.007571 -0.063166 0.407941 14 C -0.213950 5.462664 0.426855 0.384174 0.430411 -0.037520 15 H -0.057047 0.426855 0.575318 -0.031041 -0.034825 -0.005396 16 H -0.007571 0.384174 -0.031041 0.579896 -0.031253 -0.007533 17 H -0.063166 0.430411 -0.034825 -0.031253 0.573344 0.007663 18 H 0.407941 -0.037520 -0.005396 -0.007533 0.007663 0.572202 19 H 0.393608 -0.035715 0.007529 -0.008126 -0.004863 -0.031802 20 H -0.000917 0.004180 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006390 -0.009300 0.002303 -0.000077 0.000160 0.000768 19 20 21 1 C 0.001390 0.390941 0.397808 2 Si -0.008320 -0.046075 0.019311 3 C -0.013361 -0.003171 -0.016102 4 C -0.000742 0.014672 0.021215 5 C -0.000767 0.005541 -0.085671 6 H 0.000011 -0.001832 -0.011210 7 H 0.000006 -0.009083 0.007824 8 H 0.000039 -0.000135 0.000597 9 H -0.000004 -0.000196 -0.000095 10 H 0.000089 -0.000028 -0.000171 11 H 0.000723 0.000028 -0.000105 12 F 0.000970 -0.001208 0.000799 13 C 0.393608 -0.000917 0.006390 14 C -0.035715 0.004180 -0.009300 15 H 0.007529 -0.000064 0.002303 16 H -0.008126 -0.000002 -0.000077 17 H -0.004863 -0.000017 0.000160 18 H -0.031802 0.000080 0.000768 19 H 0.571075 -0.000091 -0.000058 20 H -0.000091 0.559709 -0.031344 21 H -0.000058 -0.031344 0.580920 Mulliken charges: 1 1 C -0.636653 2 Si 1.630543 3 C -0.722236 4 C -0.137633 5 C -0.216387 6 H 0.100784 7 H 0.113278 8 H 0.104794 9 H 0.100715 10 H 0.133072 11 H 0.113589 12 F -0.507058 13 C -0.527893 14 C -0.397817 15 H 0.117115 16 H 0.122086 17 H 0.120410 18 H 0.125831 19 H 0.128409 20 H 0.119013 21 H 0.116038 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401602 2 Si 1.630543 3 C -0.475575 4 C 0.067876 5 C -0.002326 12 F -0.507058 13 C -0.273653 14 C -0.038206 APT charges: 1 1 C -0.290960 2 Si 1.589955 3 C -0.290469 4 C 0.116031 5 C 0.116761 6 H -0.057594 7 H -0.039667 8 H -0.043301 9 H -0.054040 10 H -0.016380 11 H -0.003297 12 F -0.713594 13 C -0.274175 14 C 0.085393 15 H -0.014342 16 H -0.033100 17 H -0.014640 18 H -0.021114 19 H -0.022466 20 H -0.010818 21 H -0.008184 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309962 2 Si 1.589955 3 C -0.310146 4 C 0.018690 5 C 0.019500 12 F -0.713594 13 C -0.317755 14 C 0.023312 Electronic spatial extent (au): = 1261.2296 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1684 Y= -1.8918 Z= 0.2154 Tot= 1.9115 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2332 YY= -63.3124 ZZ= -57.1722 XY= 0.9039 XZ= -0.1727 YZ= 0.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6727 YY= -4.4065 ZZ= 1.7338 XY= 0.9039 XZ= -0.1727 YZ= 0.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6615 YYY= 2.5658 ZZZ= -1.9759 XYY= 1.7488 XXY= 7.1061 XXZ= -1.6268 XZZ= -2.3626 YZZ= 6.5487 YYZ= 1.9387 XYZ= -1.0238 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0760 YYYY= -477.1320 ZZZZ= -333.2783 XXXY= -3.1628 XXXZ= -3.1325 YYYX= -1.3470 YYYZ= 0.2498 ZZZX= 0.9511 ZZZY= -3.3461 XXYY= -232.4543 XXZZ= -211.0750 YYZZ= -123.8307 XXYZ= -2.3872 YYXZ= 1.2448 ZZXY= -1.2982 N-N= 4.865540728113D+02 E-N=-2.449410612098D+03 KE= 6.240365124669D+02 Exact polarizability: 102.738 -1.187 85.450 0.214 0.952 86.933 Approx polarizability: 131.147 -1.759 123.927 0.047 -0.100 124.120 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 -0.000062996 0.000348378 -0.000098245 2 14 0.000679579 0.000137576 0.000318289 3 6 0.000073662 0.000081835 0.000120485 4 6 -0.000007966 -0.000076180 -0.000103533 5 6 -0.000095176 0.000048841 -0.000093435 6 1 -0.000040008 -0.000008130 0.000011495 7 1 0.000023601 -0.000017102 -0.000008336 8 1 0.000000166 -0.000007769 -0.000016693 9 1 0.000004617 0.000000839 -0.000002725 10 1 0.000002355 -0.000009103 -0.000015457 11 1 -0.000039668 0.000016214 0.000039204 12 9 -0.000017806 -0.000420388 0.000046370 13 6 -0.000377787 0.000046259 -0.000315058 14 6 -0.000073449 -0.000069677 -0.000032097 15 1 0.000018947 0.000070203 0.000017755 16 1 0.000004988 -0.000052243 0.000029546 17 1 0.000013109 -0.000044288 0.000031676 18 1 0.000046981 -0.000058511 0.000053534 19 1 -0.000108306 0.000066709 0.000050845 20 1 -0.000014003 -0.000040971 0.000061626 21 1 -0.000030838 -0.000012494 -0.000095246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679579 RMS 0.000142390 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 486.6041600155 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000051 -0.000028 0.000054 Rot= 1.000000 -0.000006 -0.000017 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) = -626.034459992 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 0.62931450D+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= 6.63D+01 1.74D+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= 4.45D+00 2.50D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 5.23D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10957 -24.64784 -10.17177 -10.17092 -10.17070 Alpha occ. eigenvalues -- -10.16099 -10.15283 -10.15248 -5.27955 -3.64036 Alpha occ. eigenvalues -- -3.63682 -3.63615 -1.16492 -0.80777 -0.76276 Alpha occ. eigenvalues -- -0.71205 -0.65128 -0.62383 -0.57010 -0.51312 Alpha occ. eigenvalues -- -0.47223 -0.46865 -0.45077 -0.43861 -0.43137 Alpha occ. eigenvalues -- -0.42224 -0.41160 -0.37844 -0.37619 -0.36812 Alpha occ. eigenvalues -- -0.35912 -0.35478 -0.34040 -0.33051 -0.28887 Alpha occ. eigenvalues -- -0.28352 Alpha virt. eigenvalues -- -0.00842 0.00792 0.01416 0.01736 0.02560 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04939 0.05359 0.05667 Alpha virt. eigenvalues -- 0.06879 0.07183 0.07508 0.08870 0.09009 Alpha virt. eigenvalues -- 0.09891 0.10223 0.10438 0.10905 0.12183 Alpha virt. eigenvalues -- 0.12251 0.12924 0.13108 0.13627 0.14212 Alpha virt. eigenvalues -- 0.14390 0.14939 0.15258 0.16146 0.17425 Alpha virt. eigenvalues -- 0.17603 0.18218 0.19562 0.20331 0.20779 Alpha virt. eigenvalues -- 0.21187 0.21925 0.22977 0.23763 0.24724 Alpha virt. eigenvalues -- 0.25467 0.26355 0.27778 0.28767 0.29159 Alpha virt. eigenvalues -- 0.29819 0.30382 0.31736 0.33207 0.34116 Alpha virt. eigenvalues -- 0.34247 0.34816 0.35668 0.36657 0.38193 Alpha virt. eigenvalues -- 0.38780 0.39369 0.41725 0.42027 0.43341 Alpha virt. eigenvalues -- 0.44564 0.46493 0.46946 0.47249 0.48660 Alpha virt. eigenvalues -- 0.52117 0.53049 0.53792 0.54463 0.55802 Alpha virt. eigenvalues -- 0.56762 0.57607 0.59153 0.60158 0.61176 Alpha virt. eigenvalues -- 0.62023 0.62494 0.63771 0.64063 0.65551 Alpha virt. eigenvalues -- 0.66376 0.67394 0.67777 0.70174 0.71178 Alpha virt. eigenvalues -- 0.71529 0.72942 0.73706 0.74231 0.74963 Alpha virt. eigenvalues -- 0.75100 0.75308 0.77338 0.78796 0.81023 Alpha virt. eigenvalues -- 0.82265 0.84548 0.87354 0.89124 0.90743 Alpha virt. eigenvalues -- 0.91392 0.93596 0.95338 0.96957 1.01131 Alpha virt. eigenvalues -- 1.02410 1.04569 1.05726 1.07073 1.09986 Alpha virt. eigenvalues -- 1.12099 1.14537 1.17283 1.18962 1.20857 Alpha virt. eigenvalues -- 1.23260 1.23716 1.25513 1.27675 1.29221 Alpha virt. eigenvalues -- 1.30103 1.31250 1.31614 1.34059 1.38582 Alpha virt. eigenvalues -- 1.38839 1.39743 1.39998 1.41719 1.45631 Alpha virt. eigenvalues -- 1.47306 1.48571 1.49180 1.50207 1.52321 Alpha virt. eigenvalues -- 1.58012 1.66682 1.67312 1.69519 1.70871 Alpha virt. eigenvalues -- 1.72877 1.76206 1.79914 1.81845 1.83383 Alpha virt. eigenvalues -- 1.84398 1.85673 1.86249 1.88295 1.89843 Alpha virt. eigenvalues -- 1.92652 1.94712 1.96186 1.98968 2.01806 Alpha virt. eigenvalues -- 2.04172 2.07626 2.09488 2.13596 2.14802 Alpha virt. eigenvalues -- 2.16233 2.17686 2.21151 2.22218 2.23659 Alpha virt. eigenvalues -- 2.25189 2.26065 2.26526 2.28156 2.30198 Alpha virt. eigenvalues -- 2.32142 2.33034 2.35822 2.36198 2.37939 Alpha virt. eigenvalues -- 2.40373 2.41719 2.44534 2.44916 2.46989 Alpha virt. eigenvalues -- 2.52254 2.55826 2.56876 2.61371 2.64121 Alpha virt. eigenvalues -- 2.72568 2.74242 2.74765 2.77042 2.78330 Alpha virt. eigenvalues -- 2.80603 2.81586 2.82784 2.83655 2.85137 Alpha virt. eigenvalues -- 2.86615 2.89660 2.91923 2.99934 3.02776 Alpha virt. eigenvalues -- 3.11915 3.20002 3.21998 3.23090 3.25868 Alpha virt. eigenvalues -- 3.27542 3.28621 3.32012 3.34370 3.38614 Alpha virt. eigenvalues -- 3.38834 3.40975 3.44326 3.44987 3.45818 Alpha virt. eigenvalues -- 3.49122 3.51542 3.53023 3.55046 3.55896 Alpha virt. eigenvalues -- 3.56934 3.59733 3.61066 3.62676 3.63826 Alpha virt. eigenvalues -- 3.64856 3.66589 3.68739 3.74354 3.75874 Alpha virt. eigenvalues -- 3.79434 3.81469 3.86305 3.89809 3.92617 Alpha virt. eigenvalues -- 4.18855 4.19507 4.21265 4.22511 4.23430 Alpha virt. eigenvalues -- 4.27869 4.31313 4.39641 4.41773 4.42464 Alpha virt. eigenvalues -- 4.46286 5.98021 6.39849 6.43014 6.48870 Alpha virt. eigenvalues -- 9.10152 9.10419 9.22917 9.28036 9.46790 Alpha virt. eigenvalues -- 11.54163 11.68294 11.73930 23.84946 23.89949 Alpha virt. eigenvalues -- 23.96681 23.99099 24.01639 24.05161 66.89904 Alpha virt. eigenvalues -- 141.47727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565696 0.298154 0.092756 -0.119280 0.139248 -0.027240 2 Si 0.298154 11.495693 0.258687 -0.066467 -0.131377 -0.003214 3 C 0.092756 0.258687 5.709201 0.046467 -0.022986 0.011790 4 C -0.119280 -0.066467 0.046467 5.392325 0.109884 -0.037437 5 C 0.139248 -0.131377 -0.022986 0.109884 5.465345 0.412204 6 H -0.027240 -0.003214 0.011790 -0.037437 0.412204 0.606404 7 H -0.058404 0.025345 -0.015502 -0.032941 0.417616 -0.039863 8 H -0.000709 0.023609 -0.075723 0.468344 -0.076185 -0.008193 9 H 0.013394 0.002189 -0.018086 0.386747 -0.027510 -0.000984 10 H -0.010038 -0.016265 0.392823 -0.040098 0.015277 -0.000184 11 H -0.005418 -0.024406 0.394873 -0.029352 0.016721 -0.000181 12 F 0.034418 0.308514 0.027592 -0.020974 -0.021113 -0.000086 13 C -0.042480 0.287385 -0.027715 0.030256 -0.034290 -0.001345 14 C -0.020100 -0.043276 -0.017324 0.021178 0.033846 0.000586 15 H -0.002791 0.006709 -0.002702 -0.001660 -0.000456 0.000027 16 H 0.001404 -0.002512 0.000424 0.001058 -0.000641 -0.000002 17 H -0.002111 0.006477 0.000560 -0.004274 0.000575 0.000003 18 H -0.008879 -0.022949 -0.000558 -0.000536 0.000995 -0.000000 19 H 0.001379 -0.008213 -0.013179 -0.000727 -0.000781 0.000010 20 H 0.390997 -0.045994 -0.003190 0.014628 0.005609 -0.001857 21 H 0.397365 0.019784 -0.016416 0.021457 -0.085975 -0.011265 7 8 9 10 11 12 1 C -0.058404 -0.000709 0.013394 -0.010038 -0.005418 0.034418 2 Si 0.025345 0.023609 0.002189 -0.016265 -0.024406 0.308514 3 C -0.015502 -0.075723 -0.018086 0.392823 0.394873 0.027592 4 C -0.032941 0.468344 0.386747 -0.040098 -0.029352 -0.020974 5 C 0.417616 -0.076185 -0.027510 0.015277 0.016721 -0.021113 6 H -0.039863 -0.008193 -0.000984 -0.000184 -0.000181 -0.000086 7 H 0.592539 0.007943 -0.008215 0.000916 -0.000213 -0.000993 8 H 0.007943 0.600015 -0.039816 0.007409 -0.010811 -0.000141 9 H -0.008215 -0.039816 0.604832 -0.011758 -0.000560 -0.000025 10 H 0.000916 0.007409 -0.011758 0.561438 -0.030144 -0.002455 11 H -0.000213 -0.010811 -0.000560 -0.030144 0.572511 0.000755 12 F -0.000993 -0.000141 -0.000025 -0.002455 0.000755 9.231444 13 C 0.000003 -0.000980 -0.000660 -0.003010 0.007376 -0.063642 14 C -0.000455 -0.000224 -0.000053 0.003382 -0.006283 0.014833 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000117 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000145 0.000031 -0.000000 0.000874 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000421 19 H 0.000005 0.000038 -0.000004 0.000086 0.000705 0.001003 20 H -0.008951 -0.000131 -0.000194 -0.000027 0.000028 -0.001234 21 H 0.007836 0.000597 -0.000094 -0.000173 -0.000107 0.000805 13 14 15 16 17 18 1 C -0.042480 -0.020100 -0.002791 0.001404 -0.002111 -0.008879 2 Si 0.287385 -0.043276 0.006709 -0.002512 0.006477 -0.022949 3 C -0.027715 -0.017324 -0.002702 0.000424 0.000560 -0.000558 4 C 0.030256 0.021178 -0.001660 0.001058 -0.004274 -0.000536 5 C -0.034290 0.033846 -0.000456 -0.000641 0.000575 0.000995 6 H -0.001345 0.000586 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000455 0.000005 0.000000 0.000007 0.000010 8 H -0.000980 -0.000224 -0.000041 -0.000009 0.000145 0.000008 9 H -0.000660 -0.000053 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003010 0.003382 -0.000030 0.000002 -0.000000 -0.000050 11 H 0.007376 -0.006283 0.000117 -0.000101 0.000874 -0.000055 12 F -0.063642 0.014833 -0.000052 -0.000153 -0.000048 -0.000421 13 C 5.909140 -0.212051 -0.056840 -0.007578 -0.063363 0.408430 14 C -0.212051 5.460583 0.426628 0.384202 0.430482 -0.038002 15 H -0.056840 0.426628 0.575711 -0.031013 -0.034872 -0.005560 16 H -0.007578 0.384202 -0.031013 0.579831 -0.031285 -0.007486 17 H -0.063363 0.430482 -0.034872 -0.031285 0.573489 0.007683 18 H 0.408430 -0.038002 -0.005560 -0.007486 0.007683 0.572470 19 H 0.393408 -0.035326 0.007509 -0.008072 -0.004717 -0.031835 20 H -0.000874 0.004170 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006318 -0.009380 0.002371 -0.000078 0.000162 0.000778 19 20 21 1 C 0.001379 0.390997 0.397365 2 Si -0.008213 -0.045994 0.019784 3 C -0.013179 -0.003190 -0.016416 4 C -0.000727 0.014628 0.021457 5 C -0.000781 0.005609 -0.085975 6 H 0.000010 -0.001857 -0.011265 7 H 0.000005 -0.008951 0.007836 8 H 0.000038 -0.000131 0.000597 9 H -0.000004 -0.000194 -0.000094 10 H 0.000086 -0.000027 -0.000173 11 H 0.000705 0.000028 -0.000107 12 F 0.001003 -0.001234 0.000805 13 C 0.393408 -0.000874 0.006318 14 C -0.035326 0.004170 -0.009380 15 H 0.007509 -0.000063 0.002371 16 H -0.008072 -0.000002 -0.000078 17 H -0.004717 -0.000017 0.000162 18 H -0.031835 0.000079 0.000778 19 H 0.571024 -0.000090 -0.000057 20 H -0.000090 0.559445 -0.031257 21 H -0.000057 -0.031257 0.580930 Mulliken charges: 1 1 C -0.637361 2 Si 1.632127 3 C -0.721794 4 C -0.138598 5 C -0.216005 6 H 0.100828 7 H 0.113312 8 H 0.104855 9 H 0.100760 10 H 0.132897 11 H 0.113671 12 F -0.508030 13 C -0.527488 14 C -0.397415 15 H 0.117006 16 H 0.122009 17 H 0.120200 18 H 0.125869 19 H 0.127832 20 H 0.118925 21 H 0.116399 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402037 2 Si 1.632127 3 C -0.475225 4 C 0.067017 5 C -0.001866 12 F -0.508030 13 C -0.273786 14 C -0.038200 APT charges: 1 1 C -0.291905 2 Si 1.590139 3 C -0.290946 4 C 0.115972 5 C 0.116933 6 H -0.057702 7 H -0.039630 8 H -0.043233 9 H -0.053879 10 H -0.016266 11 H -0.003333 12 F -0.713645 13 C -0.272542 14 C 0.085016 15 H -0.014509 16 H -0.033171 17 H -0.014801 18 H -0.021737 19 H -0.022393 20 H -0.010270 21 H -0.008096 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310272 2 Si 1.590139 3 C -0.310545 4 C 0.018860 5 C 0.019601 12 F -0.713645 13 C -0.316672 14 C 0.022534 Electronic spatial extent (au): = 1261.1368 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1547 Y= -1.8878 Z= 0.2239 Tot= 1.9073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2511 YY= -63.3023 ZZ= -57.1644 XY= 0.9033 XZ= -0.1733 YZ= 0.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6548 YY= -4.3963 ZZ= 1.7415 XY= 0.9033 XZ= -0.1733 YZ= 0.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5613 YYY= 2.6148 ZZZ= -1.9304 XYY= 1.7670 XXY= 7.1110 XXZ= -1.6510 XZZ= -2.3293 YZZ= 6.5858 YYZ= 1.9178 XYZ= -1.0081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4150 YYYY= -476.9216 ZZZZ= -333.0526 XXXY= -3.1847 XXXZ= -3.0464 YYYX= -1.4446 YYYZ= 0.2262 ZZZX= 1.0394 ZZZY= -3.3488 XXYY= -232.4731 XXZZ= -211.0776 YYZZ= -123.8106 XXYZ= -2.4322 YYXZ= 1.2876 ZZXY= -1.3109 N-N= 4.866041600155D+02 E-N=-2.449512158025D+03 KE= 6.240383841608D+02 Exact polarizability: 102.763 -1.171 85.429 0.209 0.959 86.909 Approx polarizability: 131.179 -1.725 123.883 0.042 -0.083 124.088 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 0.000063388 -0.000351033 0.000104033 2 14 -0.000677554 -0.000137270 -0.000317533 3 6 -0.000074140 -0.000079419 -0.000121061 4 6 0.000007911 0.000077397 0.000102233 5 6 0.000096062 -0.000050377 0.000093607 6 1 0.000039813 0.000005866 -0.000013069 7 1 -0.000023698 0.000015676 0.000010251 8 1 -0.000000290 0.000008394 0.000013435 9 1 -0.000004763 0.000001411 0.000000952 10 1 -0.000002825 0.000012639 0.000017352 11 1 0.000040125 -0.000011452 -0.000039264 12 9 0.000017662 0.000422269 -0.000041770 13 6 0.000371095 -0.000042406 0.000317295 14 6 0.000073000 0.000067454 0.000031057 15 1 -0.000020147 -0.000071168 -0.000022736 16 1 -0.000003715 0.000052336 -0.000031498 17 1 -0.000013485 0.000046295 -0.000033548 18 1 -0.000044589 0.000054361 -0.000056919 19 1 0.000110428 -0.000066510 -0.000044316 20 1 0.000013414 0.000033855 -0.000061536 21 1 0.000032307 0.000011679 0.000093035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677554 RMS 0.000142168 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 486.5370549940 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000067 -0.000038 0.000054 Rot= 1.000000 -0.000004 -0.000004 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) = -626.034459694 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 0.62873596D+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= 6.63D+01 1.75D+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= 4.46D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.08D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.45D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.21D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10974 -24.64778 -10.17167 -10.17085 -10.17081 Alpha occ. eigenvalues -- -10.16101 -10.15289 -10.15255 -5.27968 -3.64049 Alpha occ. eigenvalues -- -3.63697 -3.63629 -1.16464 -0.80756 -0.76311 Alpha occ. eigenvalues -- -0.71192 -0.65116 -0.62405 -0.56994 -0.51303 Alpha occ. eigenvalues -- -0.47207 -0.46848 -0.45100 -0.43875 -0.43123 Alpha occ. eigenvalues -- -0.42210 -0.41148 -0.37843 -0.37632 -0.36809 Alpha occ. eigenvalues -- -0.35932 -0.35471 -0.34035 -0.33038 -0.28903 Alpha occ. eigenvalues -- -0.28333 Alpha virt. eigenvalues -- -0.00843 0.00789 0.01414 0.01736 0.02561 Alpha virt. eigenvalues -- 0.03856 0.04259 0.04938 0.05359 0.05669 Alpha virt. eigenvalues -- 0.06871 0.07183 0.07507 0.08868 0.09006 Alpha virt. eigenvalues -- 0.09891 0.10223 0.10442 0.10905 0.12180 Alpha virt. eigenvalues -- 0.12251 0.12924 0.13104 0.13627 0.14206 Alpha virt. eigenvalues -- 0.14396 0.14945 0.15256 0.16142 0.17421 Alpha virt. eigenvalues -- 0.17589 0.18213 0.19570 0.20324 0.20756 Alpha virt. eigenvalues -- 0.21187 0.21911 0.22982 0.23767 0.24728 Alpha virt. eigenvalues -- 0.25461 0.26361 0.27778 0.28765 0.29154 Alpha virt. eigenvalues -- 0.29819 0.30372 0.31734 0.33219 0.34107 Alpha virt. eigenvalues -- 0.34244 0.34810 0.35664 0.36667 0.38194 Alpha virt. eigenvalues -- 0.38777 0.39362 0.41736 0.42028 0.43337 Alpha virt. eigenvalues -- 0.44570 0.46482 0.46948 0.47242 0.48660 Alpha virt. eigenvalues -- 0.52121 0.53048 0.53805 0.54471 0.55797 Alpha virt. eigenvalues -- 0.56749 0.57600 0.59129 0.60171 0.61160 Alpha virt. eigenvalues -- 0.62016 0.62492 0.63766 0.64068 0.65528 Alpha virt. eigenvalues -- 0.66371 0.67383 0.67774 0.70193 0.71184 Alpha virt. eigenvalues -- 0.71525 0.72957 0.73686 0.74199 0.74943 Alpha virt. eigenvalues -- 0.75100 0.75304 0.77340 0.78800 0.81016 Alpha virt. eigenvalues -- 0.82263 0.84533 0.87352 0.89125 0.90709 Alpha virt. eigenvalues -- 0.91387 0.93570 0.95357 0.96951 1.01142 Alpha virt. eigenvalues -- 1.02366 1.04543 1.05731 1.07065 1.09988 Alpha virt. eigenvalues -- 1.12100 1.14539 1.17284 1.18979 1.20861 Alpha virt. eigenvalues -- 1.23247 1.23742 1.25499 1.27675 1.29221 Alpha virt. eigenvalues -- 1.30116 1.31269 1.31615 1.34038 1.38583 Alpha virt. eigenvalues -- 1.38812 1.39746 1.39975 1.41703 1.45634 Alpha virt. eigenvalues -- 1.47290 1.48575 1.49192 1.50179 1.52299 Alpha virt. eigenvalues -- 1.58038 1.66678 1.67300 1.69528 1.70842 Alpha virt. eigenvalues -- 1.72895 1.76200 1.79915 1.81841 1.83307 Alpha virt. eigenvalues -- 1.84395 1.85652 1.86244 1.88321 1.89798 Alpha virt. eigenvalues -- 1.92655 1.94717 1.96235 1.99033 2.01773 Alpha virt. eigenvalues -- 2.04224 2.07596 2.09465 2.13583 2.14748 Alpha virt. eigenvalues -- 2.16219 2.17672 2.21143 2.22195 2.23684 Alpha virt. eigenvalues -- 2.25176 2.26049 2.26533 2.28137 2.30204 Alpha virt. eigenvalues -- 2.32142 2.33055 2.35838 2.36211 2.37928 Alpha virt. eigenvalues -- 2.40347 2.41733 2.44497 2.44890 2.46971 Alpha virt. eigenvalues -- 2.52222 2.55807 2.56835 2.61365 2.64087 Alpha virt. eigenvalues -- 2.72524 2.74215 2.74771 2.77018 2.78311 Alpha virt. eigenvalues -- 2.80591 2.81573 2.82754 2.83677 2.85130 Alpha virt. eigenvalues -- 2.86553 2.89640 2.91879 2.99934 3.02709 Alpha virt. eigenvalues -- 3.11935 3.19965 3.21989 3.23070 3.25856 Alpha virt. eigenvalues -- 3.27565 3.28629 3.32030 3.34338 3.38609 Alpha virt. eigenvalues -- 3.38863 3.41010 3.44306 3.44996 3.45790 Alpha virt. eigenvalues -- 3.49139 3.51546 3.53011 3.55033 3.55877 Alpha virt. eigenvalues -- 3.56933 3.59743 3.61081 3.62688 3.63845 Alpha virt. eigenvalues -- 3.64844 3.66582 3.68759 3.74352 3.75870 Alpha virt. eigenvalues -- 3.79400 3.81473 3.86286 3.89828 3.92649 Alpha virt. eigenvalues -- 4.18875 4.19497 4.21270 4.22515 4.23402 Alpha virt. eigenvalues -- 4.27872 4.31292 4.39660 4.41807 4.42429 Alpha virt. eigenvalues -- 4.46295 5.97990 6.39849 6.43020 6.48879 Alpha virt. eigenvalues -- 9.10150 9.10413 9.22886 9.28033 9.46698 Alpha virt. eigenvalues -- 11.54116 11.68317 11.73810 23.84943 23.89982 Alpha virt. eigenvalues -- 23.96668 23.99067 24.01625 24.05162 66.89868 Alpha virt. eigenvalues -- 141.47672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565264 0.298164 0.093115 -0.119280 0.139439 -0.027290 2 Si 0.298164 11.496635 0.258877 -0.067131 -0.130593 -0.003176 3 C 0.093115 0.258877 5.708852 0.046098 -0.022775 0.011756 4 C -0.119280 -0.067131 0.046098 5.393204 0.109616 -0.037386 5 C 0.139439 -0.130593 -0.022775 0.109616 5.464530 0.412166 6 H -0.027290 -0.003176 0.011756 -0.037386 0.412166 0.606497 7 H -0.058356 0.025276 -0.015527 -0.032914 0.417662 -0.039870 8 H -0.000842 0.023614 -0.075953 0.468506 -0.076102 -0.008224 9 H 0.013360 0.002188 -0.017984 0.386667 -0.027507 -0.000999 10 H -0.010132 -0.016136 0.392609 -0.039997 0.015284 -0.000184 11 H -0.005350 -0.024365 0.395363 -0.029626 0.016657 -0.000181 12 F 0.034347 0.308898 0.027417 -0.021026 -0.021080 -0.000086 13 C -0.042790 0.287257 -0.028130 0.030208 -0.034428 -0.001335 14 C -0.020094 -0.043358 -0.017503 0.021520 0.033830 0.000579 15 H -0.002767 0.006711 -0.002753 -0.001673 -0.000419 0.000027 16 H 0.001420 -0.002532 0.000432 0.001063 -0.000651 -0.000002 17 H -0.002167 0.006423 0.000627 -0.004307 0.000621 0.000003 18 H -0.008980 -0.022991 -0.000514 -0.000553 0.001016 -0.000001 19 H 0.001376 -0.008210 -0.013299 -0.000718 -0.000781 0.000011 20 H 0.391004 -0.045929 -0.003180 0.014656 0.005528 -0.001844 21 H 0.397547 0.019623 -0.016277 0.021307 -0.085891 -0.011280 7 8 9 10 11 12 1 C -0.058356 -0.000842 0.013360 -0.010132 -0.005350 0.034347 2 Si 0.025276 0.023614 0.002188 -0.016136 -0.024365 0.308898 3 C -0.015527 -0.075953 -0.017984 0.392609 0.395363 0.027417 4 C -0.032914 0.468506 0.386667 -0.039997 -0.029626 -0.021026 5 C 0.417662 -0.076102 -0.027507 0.015284 0.016657 -0.021080 6 H -0.039870 -0.008224 -0.000999 -0.000184 -0.000181 -0.000086 7 H 0.592545 0.007948 -0.008196 0.000926 -0.000212 -0.000984 8 H 0.007948 0.600175 -0.039831 0.007425 -0.010778 -0.000140 9 H -0.008196 -0.039831 0.604894 -0.011737 -0.000577 -0.000025 10 H 0.000926 0.007425 -0.011737 0.561538 -0.030211 -0.002424 11 H -0.000212 -0.010778 -0.000577 -0.030211 0.572492 0.000762 12 F -0.000984 -0.000140 -0.000025 -0.002424 0.000762 9.230418 13 C -0.000002 -0.001000 -0.000663 -0.003033 0.007347 -0.063471 14 C -0.000448 -0.000204 -0.000053 0.003391 -0.006251 0.014833 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000006 0.000146 0.000031 -0.000001 0.000856 -0.000048 18 H 0.000010 0.000008 0.000009 -0.000051 -0.000056 -0.000414 19 H 0.000005 0.000038 -0.000004 0.000089 0.000709 0.001002 20 H -0.008982 -0.000132 -0.000195 -0.000028 0.000028 -0.001215 21 H 0.007831 0.000596 -0.000094 -0.000172 -0.000106 0.000808 13 14 15 16 17 18 1 C -0.042790 -0.020094 -0.002767 0.001420 -0.002167 -0.008980 2 Si 0.287257 -0.043358 0.006711 -0.002532 0.006423 -0.022991 3 C -0.028130 -0.017503 -0.002753 0.000432 0.000627 -0.000514 4 C 0.030208 0.021520 -0.001673 0.001063 -0.004307 -0.000553 5 C -0.034428 0.033830 -0.000419 -0.000651 0.000621 0.001016 6 H -0.001335 0.000579 0.000027 -0.000002 0.000003 -0.000001 7 H -0.000002 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.001000 -0.000204 -0.000040 -0.000010 0.000146 0.000008 9 H -0.000663 -0.000053 -0.000002 -0.000001 0.000031 0.000009 10 H -0.003033 0.003391 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007347 -0.006251 0.000118 -0.000100 0.000856 -0.000056 12 F -0.063471 0.014833 -0.000052 -0.000152 -0.000048 -0.000414 13 C 5.912685 -0.214010 -0.056843 -0.007600 -0.063315 0.408244 14 C -0.214010 5.462592 0.426682 0.384175 0.430559 -0.037875 15 H -0.056843 0.426682 0.575472 -0.031015 -0.034824 -0.005546 16 H -0.007600 0.384175 -0.031015 0.579879 -0.031267 -0.007538 17 H -0.063315 0.430559 -0.034824 -0.031267 0.573168 0.007682 18 H 0.408244 -0.037875 -0.005546 -0.007538 0.007682 0.572393 19 H 0.393311 -0.035287 0.007513 -0.008115 -0.004728 -0.031802 20 H -0.000907 0.004176 -0.000064 -0.000002 -0.000017 0.000081 21 H 0.006335 -0.009348 0.002349 -0.000077 0.000163 0.000781 19 20 21 1 C 0.001376 0.391004 0.397547 2 Si -0.008210 -0.045929 0.019623 3 C -0.013299 -0.003180 -0.016277 4 C -0.000718 0.014656 0.021307 5 C -0.000781 0.005528 -0.085891 6 H 0.000011 -0.001844 -0.011280 7 H 0.000005 -0.008982 0.007831 8 H 0.000038 -0.000132 0.000596 9 H -0.000004 -0.000195 -0.000094 10 H 0.000089 -0.000028 -0.000172 11 H 0.000709 0.000028 -0.000106 12 F 0.001002 -0.001215 0.000808 13 C 0.393311 -0.000907 0.006335 14 C -0.035287 0.004176 -0.009348 15 H 0.007513 -0.000064 0.002349 16 H -0.008115 -0.000002 -0.000077 17 H -0.004728 -0.000017 0.000163 18 H -0.031802 0.000081 0.000781 19 H 0.570898 -0.000090 -0.000058 20 H -0.000090 0.559524 -0.031315 21 H -0.000058 -0.031315 0.581031 Mulliken charges: 1 1 C -0.636987 2 Si 1.630754 3 C -0.721249 4 C -0.138234 5 C -0.216120 6 H 0.100819 7 H 0.113275 8 H 0.104798 9 H 0.100719 10 H 0.132870 11 H 0.113479 12 F -0.507369 13 C -0.527862 14 C -0.397907 15 H 0.117150 16 H 0.122092 17 H 0.120389 18 H 0.126096 19 H 0.128140 20 H 0.118900 21 H 0.116246 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401841 2 Si 1.630754 3 C -0.474901 4 C 0.067283 5 C -0.002026 12 F -0.507369 13 C -0.273625 14 C -0.038276 APT charges: 1 1 C -0.291152 2 Si 1.589974 3 C -0.289953 4 C 0.115904 5 C 0.116907 6 H -0.057726 7 H -0.039654 8 H -0.043357 9 H -0.054017 10 H -0.016594 11 H -0.003479 12 F -0.713653 13 C -0.274261 14 C 0.085388 15 H -0.014357 16 H -0.033091 17 H -0.014601 18 H -0.021428 19 H -0.022098 20 H -0.010475 21 H -0.008278 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309905 2 Si 1.589974 3 C -0.310026 4 C 0.018530 5 C 0.019527 12 F -0.713653 13 C -0.317787 14 C 0.023339 Electronic spatial extent (au): = 1261.2912 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1698 Y= -1.8916 Z= 0.2267 Tot= 1.9127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2325 YY= -63.3123 ZZ= -57.1702 XY= 0.9030 XZ= -0.1716 YZ= 0.5853 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6725 YY= -4.4073 ZZ= 1.7348 XY= 0.9030 XZ= -0.1716 YZ= 0.5853 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6740 YYY= 2.5747 ZZZ= -1.9303 XYY= 1.7442 XXY= 7.1147 XXZ= -1.6378 XZZ= -2.3589 YZZ= 6.5661 YYZ= 1.9245 XYZ= -1.0077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0842 YYYY= -477.0766 ZZZZ= -333.3382 XXXY= -3.1227 XXXZ= -3.0563 YYYX= -1.3359 YYYZ= 0.2154 ZZZX= 1.0280 ZZZY= -3.3443 XXYY= -232.4531 XXZZ= -211.1003 YYZZ= -123.8538 XXYZ= -2.4293 YYXZ= 1.2857 ZZXY= -1.2877 N-N= 4.865370549940D+02 E-N=-2.449375445952D+03 KE= 6.240355365313D+02 Exact polarizability: 102.749 -1.189 85.447 0.206 0.962 86.944 Approx polarizability: 131.166 -1.758 123.922 0.037 -0.079 124.139 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 -0.000065039 -0.000149792 -0.000227044 2 14 0.000882689 0.000037391 -0.000560790 3 6 -0.000110216 0.000298269 0.000450860 4 6 -0.000038429 -0.000012020 0.000098351 5 6 -0.000005530 -0.000073454 0.000044323 6 1 0.000037621 0.000036816 0.000006199 7 1 -0.000043990 0.000013183 -0.000026768 8 1 0.000007333 -0.000010659 -0.000020387 9 1 -0.000016760 0.000032683 -0.000020494 10 1 -0.000017836 -0.000000391 -0.000002981 11 1 -0.000066561 0.000030922 0.000079578 12 9 -0.000052299 -0.000212362 0.000040787 13 6 -0.000348294 0.000101220 0.000281218 14 6 -0.000087759 -0.000093554 0.000056377 15 1 0.000009285 -0.000053089 -0.000025323 16 1 0.000002264 -0.000058401 -0.000025050 17 1 0.000017904 0.000063763 -0.000030131 18 1 -0.000092064 0.000054916 -0.000043051 19 1 0.000021051 -0.000061625 -0.000034954 20 1 -0.000014239 0.000033148 -0.000067364 21 1 -0.000019133 0.000023035 0.000026643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882689 RMS 0.000170678 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 486.6212449177 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000067 0.000038 -0.000054 Rot= 1.000000 0.000004 0.000004 -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) = -626.034459677 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 0.63074316D+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= 6.63D+01 1.74D+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= 4.46D+00 2.50D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.74D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10954 -24.64786 -10.17180 -10.17087 -10.17069 Alpha occ. eigenvalues -- -10.16098 -10.15267 -10.15256 -5.27953 -3.64033 Alpha occ. eigenvalues -- -3.63680 -3.63613 -1.16487 -0.80783 -0.76272 Alpha occ. eigenvalues -- -0.71205 -0.65133 -0.62382 -0.57012 -0.51310 Alpha occ. eigenvalues -- -0.47224 -0.46872 -0.45069 -0.43863 -0.43141 Alpha occ. eigenvalues -- -0.42222 -0.41158 -0.37844 -0.37617 -0.36815 Alpha occ. eigenvalues -- -0.35911 -0.35473 -0.34041 -0.33050 -0.28888 Alpha occ. eigenvalues -- -0.28360 Alpha virt. eigenvalues -- -0.00841 0.00792 0.01414 0.01735 0.02556 Alpha virt. eigenvalues -- 0.03855 0.04258 0.04940 0.05363 0.05667 Alpha virt. eigenvalues -- 0.06878 0.07179 0.07510 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09893 0.10222 0.10451 0.10890 0.12184 Alpha virt. eigenvalues -- 0.12248 0.12926 0.13107 0.13632 0.14213 Alpha virt. eigenvalues -- 0.14386 0.14936 0.15254 0.16149 0.17427 Alpha virt. eigenvalues -- 0.17603 0.18217 0.19560 0.20345 0.20801 Alpha virt. eigenvalues -- 0.21177 0.21920 0.22977 0.23764 0.24749 Alpha virt. eigenvalues -- 0.25465 0.26348 0.27778 0.28766 0.29166 Alpha virt. eigenvalues -- 0.29827 0.30382 0.31748 0.33192 0.34119 Alpha virt. eigenvalues -- 0.34234 0.34829 0.35667 0.36652 0.38200 Alpha virt. eigenvalues -- 0.38775 0.39369 0.41728 0.42017 0.43336 Alpha virt. eigenvalues -- 0.44563 0.46489 0.46954 0.47241 0.48662 Alpha virt. eigenvalues -- 0.52117 0.53031 0.53798 0.54476 0.55809 Alpha virt. eigenvalues -- 0.56769 0.57606 0.59143 0.60151 0.61174 Alpha virt. eigenvalues -- 0.62015 0.62497 0.63765 0.64073 0.65558 Alpha virt. eigenvalues -- 0.66372 0.67408 0.67782 0.70182 0.71172 Alpha virt. eigenvalues -- 0.71522 0.72971 0.73704 0.74230 0.74987 Alpha virt. eigenvalues -- 0.75102 0.75302 0.77363 0.78786 0.81025 Alpha virt. eigenvalues -- 0.82270 0.84585 0.87336 0.89125 0.90701 Alpha virt. eigenvalues -- 0.91401 0.93615 0.95335 0.96962 1.01112 Alpha virt. eigenvalues -- 1.02425 1.04607 1.05708 1.07090 1.09977 Alpha virt. eigenvalues -- 1.12139 1.14534 1.17283 1.18939 1.20852 Alpha virt. eigenvalues -- 1.23263 1.23700 1.25518 1.27674 1.29233 Alpha virt. eigenvalues -- 1.30096 1.31247 1.31622 1.34067 1.38586 Alpha virt. eigenvalues -- 1.38856 1.39734 1.39997 1.41737 1.45645 Alpha virt. eigenvalues -- 1.47319 1.48581 1.49187 1.50219 1.52306 Alpha virt. eigenvalues -- 1.58023 1.66644 1.67334 1.69505 1.70870 Alpha virt. eigenvalues -- 1.72901 1.76224 1.79961 1.81843 1.83358 Alpha virt. eigenvalues -- 1.84408 1.85623 1.86234 1.88290 1.89924 Alpha virt. eigenvalues -- 1.92596 1.94784 1.96179 1.98986 2.01776 Alpha virt. eigenvalues -- 2.04203 2.07680 2.09452 2.13561 2.14776 Alpha virt. eigenvalues -- 2.16228 2.17680 2.21127 2.22223 2.23640 Alpha virt. eigenvalues -- 2.25243 2.26048 2.26560 2.28122 2.30194 Alpha virt. eigenvalues -- 2.32142 2.33012 2.35853 2.36213 2.37938 Alpha virt. eigenvalues -- 2.40365 2.41725 2.44537 2.44985 2.46952 Alpha virt. eigenvalues -- 2.52279 2.55836 2.56871 2.61350 2.64159 Alpha virt. eigenvalues -- 2.72567 2.74254 2.74753 2.77034 2.78316 Alpha virt. eigenvalues -- 2.80615 2.81599 2.82785 2.83657 2.85126 Alpha virt. eigenvalues -- 2.86599 2.89636 2.91932 2.99965 3.02784 Alpha virt. eigenvalues -- 3.11899 3.20032 3.21982 3.23085 3.25827 Alpha virt. eigenvalues -- 3.27581 3.28632 3.32002 3.34415 3.38610 Alpha virt. eigenvalues -- 3.38801 3.41076 3.44216 3.45048 3.45828 Alpha virt. eigenvalues -- 3.49113 3.51552 3.53114 3.55027 3.55889 Alpha virt. eigenvalues -- 3.56968 3.59728 3.61068 3.62649 3.63842 Alpha virt. eigenvalues -- 3.64875 3.66621 3.68748 3.74365 3.75828 Alpha virt. eigenvalues -- 3.79456 3.81500 3.86316 3.89826 3.92611 Alpha virt. eigenvalues -- 4.18854 4.19504 4.21255 4.22516 4.23425 Alpha virt. eigenvalues -- 4.27903 4.31330 4.39656 4.41824 4.42451 Alpha virt. eigenvalues -- 4.46293 5.98037 6.39843 6.43012 6.48861 Alpha virt. eigenvalues -- 9.10147 9.10415 9.22917 9.28030 9.46769 Alpha virt. eigenvalues -- 11.54176 11.68291 11.73928 23.84956 23.89945 Alpha virt. eigenvalues -- 23.96675 23.99147 24.01646 24.05148 66.89896 Alpha virt. eigenvalues -- 141.47742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566246 0.297899 0.093033 -0.119978 0.138993 -0.027142 2 Si 0.297899 11.496020 0.258446 -0.067348 -0.130138 -0.003124 3 C 0.093033 0.258446 5.711537 0.046568 -0.024047 0.011713 4 C -0.119978 -0.067348 0.046568 5.392827 0.110427 -0.037390 5 C 0.138993 -0.130138 -0.024047 0.110427 5.464418 0.412113 6 H -0.027142 -0.003124 0.011713 -0.037390 0.412113 0.606219 7 H -0.058533 0.025345 -0.015579 -0.032950 0.417773 -0.039843 8 H -0.000714 0.023616 -0.075710 0.468318 -0.076193 -0.008144 9 H 0.013385 0.002209 -0.018014 0.386546 -0.027412 -0.000981 10 H -0.010119 -0.016253 0.392717 -0.040100 0.015360 -0.000182 11 H -0.005474 -0.024181 0.394384 -0.029108 0.016732 -0.000180 12 F 0.034549 0.308530 0.027522 -0.020971 -0.021103 -0.000084 13 C -0.042767 0.287547 -0.027266 0.029725 -0.033779 -0.001352 14 C -0.019998 -0.043511 -0.017506 0.021552 0.033597 0.000587 15 H -0.002698 0.006691 -0.002647 -0.001679 -0.000440 0.000027 16 H 0.001394 -0.002532 0.000434 0.001053 -0.000634 -0.000002 17 H -0.002138 0.006501 0.000465 -0.004257 0.000577 0.000003 18 H -0.008871 -0.022636 -0.000610 -0.000493 0.000925 -0.000000 19 H 0.001392 -0.008323 -0.013240 -0.000752 -0.000767 0.000010 20 H 0.390935 -0.046140 -0.003180 0.014644 0.005624 -0.001846 21 H 0.397628 0.019472 -0.016241 0.021366 -0.085755 -0.011194 7 8 9 10 11 12 1 C -0.058533 -0.000714 0.013385 -0.010119 -0.005474 0.034549 2 Si 0.025345 0.023616 0.002209 -0.016253 -0.024181 0.308530 3 C -0.015579 -0.075710 -0.018014 0.392717 0.394384 0.027522 4 C -0.032950 0.468318 0.386546 -0.040100 -0.029108 -0.020971 5 C 0.417773 -0.076193 -0.027412 0.015360 0.016732 -0.021103 6 H -0.039843 -0.008144 -0.000981 -0.000182 -0.000180 -0.000084 7 H 0.592681 0.007952 -0.008223 0.000918 -0.000212 -0.001004 8 H 0.007952 0.599955 -0.039804 0.007402 -0.010806 -0.000142 9 H -0.008223 -0.039804 0.604874 -0.011766 -0.000567 -0.000025 10 H 0.000918 0.007402 -0.011766 0.561264 -0.030094 -0.002446 11 H -0.000212 -0.010806 -0.000567 -0.030094 0.572472 0.000763 12 F -0.001004 -0.000142 -0.000025 -0.002446 0.000763 9.231041 13 C 0.000005 -0.000967 -0.000657 -0.003009 0.007323 -0.063653 14 C -0.000451 -0.000218 -0.000061 0.003399 -0.006337 0.014831 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000144 0.000031 0.000000 0.000898 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000054 -0.000380 19 H 0.000005 0.000039 -0.000004 0.000087 0.000720 0.000972 20 H -0.009052 -0.000134 -0.000196 -0.000028 0.000028 -0.001228 21 H 0.007829 0.000598 -0.000096 -0.000172 -0.000106 0.000795 13 14 15 16 17 18 1 C -0.042767 -0.019998 -0.002698 0.001394 -0.002138 -0.008871 2 Si 0.287547 -0.043511 0.006691 -0.002532 0.006501 -0.022636 3 C -0.027266 -0.017506 -0.002647 0.000434 0.000465 -0.000610 4 C 0.029725 0.021552 -0.001679 0.001053 -0.004257 -0.000493 5 C -0.033779 0.033597 -0.000440 -0.000634 0.000577 0.000925 6 H -0.001352 0.000587 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000005 -0.000451 0.000005 0.000000 0.000007 0.000010 8 H -0.000967 -0.000218 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000657 -0.000061 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003009 0.003399 -0.000030 0.000002 0.000000 -0.000050 11 H 0.007323 -0.006337 0.000118 -0.000101 0.000898 -0.000054 12 F -0.063653 0.014831 -0.000052 -0.000153 -0.000046 -0.000380 13 C 5.908843 -0.211991 -0.057044 -0.007550 -0.063214 0.408128 14 C -0.211991 5.460657 0.426800 0.384201 0.430334 -0.037647 15 H -0.057044 0.426800 0.575556 -0.031040 -0.034872 -0.005410 16 H -0.007550 0.384201 -0.031040 0.579848 -0.031271 -0.007481 17 H -0.063214 0.430334 -0.034872 -0.031271 0.573665 0.007664 18 H 0.408128 -0.037647 -0.005410 -0.007481 0.007664 0.572277 19 H 0.393706 -0.035753 0.007526 -0.008083 -0.004852 -0.031836 20 H -0.000885 0.004174 -0.000064 -0.000002 -0.000017 0.000078 21 H 0.006374 -0.009332 0.002325 -0.000077 0.000159 0.000765 19 20 21 1 C 0.001392 0.390935 0.397628 2 Si -0.008323 -0.046140 0.019472 3 C -0.013240 -0.003180 -0.016241 4 C -0.000752 0.014644 0.021366 5 C -0.000767 0.005624 -0.085755 6 H 0.000010 -0.001846 -0.011194 7 H 0.000005 -0.009052 0.007829 8 H 0.000039 -0.000134 0.000598 9 H -0.000004 -0.000196 -0.000096 10 H 0.000087 -0.000028 -0.000172 11 H 0.000720 0.000028 -0.000106 12 F 0.000972 -0.001228 0.000795 13 C 0.393706 -0.000885 0.006374 14 C -0.035753 0.004174 -0.009332 15 H 0.007526 -0.000064 0.002325 16 H -0.008083 -0.000002 -0.000077 17 H -0.004852 -0.000017 0.000159 18 H -0.031836 0.000078 0.000765 19 H 0.571202 -0.000091 -0.000058 20 H -0.000091 0.559630 -0.031287 21 H -0.000058 -0.031287 0.580819 Mulliken charges: 1 1 C -0.637023 2 Si 1.631911 3 C -0.722779 4 C -0.137998 5 C -0.216273 6 H 0.100793 7 H 0.113314 8 H 0.104851 9 H 0.100756 10 H 0.133100 11 H 0.113783 12 F -0.507717 13 C -0.527516 14 C -0.397325 15 H 0.116971 16 H 0.122003 17 H 0.120220 18 H 0.125605 19 H 0.128099 20 H 0.119038 21 H 0.116188 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401796 2 Si 1.631911 3 C -0.475896 4 C 0.067609 5 C -0.002166 12 F -0.507717 13 C -0.273813 14 C -0.038131 APT charges: 1 1 C -0.291711 2 Si 1.590119 3 C -0.291466 4 C 0.116100 5 C 0.116786 6 H -0.057569 7 H -0.039642 8 H -0.043178 9 H -0.053902 10 H -0.016052 11 H -0.003152 12 F -0.713586 13 C -0.272456 14 C 0.085021 15 H -0.014494 16 H -0.033180 17 H -0.014840 18 H -0.021424 19 H -0.022759 20 H -0.010613 21 H -0.008001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310326 2 Si 1.590119 3 C -0.310670 4 C 0.019021 5 C 0.019574 12 F -0.713586 13 C -0.316639 14 C 0.022507 Electronic spatial extent (au): = 1261.0752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1534 Y= -1.8880 Z= 0.2127 Tot= 1.9061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2519 YY= -63.3024 ZZ= -57.1664 XY= 0.9042 XZ= -0.1745 YZ= 0.5813 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6550 YY= -4.3955 ZZ= 1.7405 XY= 0.9042 XZ= -0.1745 YZ= 0.5813 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5490 YYY= 2.6059 ZZZ= -1.9760 XYY= 1.7717 XXY= 7.1024 XXZ= -1.6398 XZZ= -2.3330 YZZ= 6.5685 YYZ= 1.9320 XYZ= -1.0242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4069 YYYY= -476.9769 ZZZZ= -332.9928 XXXY= -3.2246 XXXZ= -3.1226 YYYX= -1.4557 YYYZ= 0.2606 ZZZX= 0.9625 ZZZY= -3.3505 XXYY= -232.4743 XXZZ= -211.0521 YYZZ= -123.7874 XXYZ= -2.3901 YYXZ= 1.2468 ZZXY= -1.3214 N-N= 4.866212449177D+02 E-N=-2.449547479255D+03 KE= 6.240393841807D+02 Exact polarizability: 102.751 -1.170 85.432 0.217 0.949 86.897 Approx polarizability: 131.160 -1.726 123.888 0.052 -0.104 124.069 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 0.000064868 0.000147090 0.000230064 2 14 -0.000882205 -0.000034230 0.000565764 3 6 0.000112865 -0.000297516 -0.000455325 4 6 0.000038579 0.000012934 -0.000100134 5 6 0.000006641 0.000072435 -0.000044073 6 1 -0.000038123 -0.000038729 -0.000008065 7 1 0.000043736 -0.000015029 0.000028772 8 1 -0.000007370 0.000011539 0.000017014 9 1 0.000016153 -0.000030376 0.000019097 10 1 0.000017081 0.000003367 0.000004850 11 1 0.000067187 -0.000026124 -0.000079530 12 9 0.000052309 0.000213026 -0.000035695 13 6 0.000343269 -0.000099338 -0.000280842 14 6 0.000087259 0.000091543 -0.000058618 15 1 -0.000009482 0.000051452 0.000021809 16 1 -0.000001206 0.000058414 0.000022596 17 1 -0.000018941 -0.000061210 0.000029012 18 1 0.000093204 -0.000057807 0.000042512 19 1 -0.000019647 0.000062500 0.000039956 20 1 0.000014147 -0.000038290 0.000068767 21 1 0.000019676 -0.000025651 -0.000027931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882205 RMS 0.000170949 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 486.5490280286 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000038 0.000030 0.000038 Rot= 1.000000 0.000011 0.000003 -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) = -626.034459199 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 0.63005215D+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= 6.63D+01 1.74D+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= 4.46D+00 2.53D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.46D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.24D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10971 -24.64760 -10.17181 -10.17101 -10.17073 Alpha occ. eigenvalues -- -10.16098 -10.15287 -10.15258 -5.27965 -3.64046 Alpha occ. eigenvalues -- -3.63693 -3.63626 -1.16423 -0.80783 -0.76281 Alpha occ. eigenvalues -- -0.71211 -0.65136 -0.62388 -0.57017 -0.51286 Alpha occ. eigenvalues -- -0.47221 -0.46863 -0.45078 -0.43862 -0.43123 Alpha occ. eigenvalues -- -0.42183 -0.41135 -0.37839 -0.37621 -0.36824 Alpha occ. eigenvalues -- -0.35916 -0.35484 -0.34046 -0.33055 -0.28894 Alpha occ. eigenvalues -- -0.28364 Alpha virt. eigenvalues -- -0.00843 0.00790 0.01413 0.01733 0.02554 Alpha virt. eigenvalues -- 0.03854 0.04257 0.04939 0.05359 0.05667 Alpha virt. eigenvalues -- 0.06876 0.07177 0.07508 0.08866 0.09005 Alpha virt. eigenvalues -- 0.09889 0.10224 0.10442 0.10900 0.12180 Alpha virt. eigenvalues -- 0.12247 0.12924 0.13101 0.13621 0.14210 Alpha virt. eigenvalues -- 0.14388 0.14934 0.15256 0.16143 0.17419 Alpha virt. eigenvalues -- 0.17600 0.18219 0.19560 0.20333 0.20776 Alpha virt. eigenvalues -- 0.21177 0.21920 0.22978 0.23770 0.24734 Alpha virt. eigenvalues -- 0.25449 0.26348 0.27772 0.28764 0.29154 Alpha virt. eigenvalues -- 0.29820 0.30375 0.31742 0.33204 0.34118 Alpha virt. eigenvalues -- 0.34250 0.34812 0.35666 0.36661 0.38195 Alpha virt. eigenvalues -- 0.38771 0.39368 0.41728 0.42013 0.43329 Alpha virt. eigenvalues -- 0.44569 0.46485 0.46938 0.47230 0.48657 Alpha virt. eigenvalues -- 0.52109 0.53044 0.53798 0.54473 0.55793 Alpha virt. eigenvalues -- 0.56753 0.57600 0.59130 0.60153 0.61160 Alpha virt. eigenvalues -- 0.62025 0.62495 0.63753 0.64070 0.65541 Alpha virt. eigenvalues -- 0.66371 0.67391 0.67788 0.70177 0.71168 Alpha virt. eigenvalues -- 0.71521 0.72969 0.73709 0.74205 0.74969 Alpha virt. eigenvalues -- 0.75105 0.75301 0.77320 0.78787 0.81027 Alpha virt. eigenvalues -- 0.82267 0.84564 0.87329 0.89130 0.90708 Alpha virt. eigenvalues -- 0.91388 0.93573 0.95358 0.96936 1.01122 Alpha virt. eigenvalues -- 1.02376 1.04554 1.05723 1.07085 1.09975 Alpha virt. eigenvalues -- 1.12111 1.14544 1.17267 1.18948 1.20865 Alpha virt. eigenvalues -- 1.23259 1.23719 1.25514 1.27674 1.29217 Alpha virt. eigenvalues -- 1.30091 1.31246 1.31619 1.34047 1.38580 Alpha virt. eigenvalues -- 1.38816 1.39744 1.39994 1.41718 1.45647 Alpha virt. eigenvalues -- 1.47312 1.48610 1.49190 1.50188 1.52305 Alpha virt. eigenvalues -- 1.58004 1.66670 1.67323 1.69540 1.70847 Alpha virt. eigenvalues -- 1.72885 1.76217 1.79956 1.81876 1.83324 Alpha virt. eigenvalues -- 1.84400 1.85607 1.86245 1.88288 1.89892 Alpha virt. eigenvalues -- 1.92621 1.94721 1.96199 1.99029 2.01779 Alpha virt. eigenvalues -- 2.04257 2.07629 2.09473 2.13568 2.14739 Alpha virt. eigenvalues -- 2.16217 2.17673 2.21096 2.22202 2.23688 Alpha virt. eigenvalues -- 2.25199 2.26027 2.26544 2.28142 2.30211 Alpha virt. eigenvalues -- 2.32132 2.33036 2.35857 2.36202 2.37930 Alpha virt. eigenvalues -- 2.40357 2.41728 2.44493 2.44902 2.46953 Alpha virt. eigenvalues -- 2.52259 2.55856 2.56859 2.61355 2.64108 Alpha virt. eigenvalues -- 2.72547 2.74243 2.74761 2.77020 2.78274 Alpha virt. eigenvalues -- 2.80590 2.81559 2.82758 2.83651 2.85104 Alpha virt. eigenvalues -- 2.86452 2.89581 2.91864 2.99920 3.02764 Alpha virt. eigenvalues -- 3.11877 3.19979 3.21989 3.23069 3.25832 Alpha virt. eigenvalues -- 3.27562 3.28657 3.32002 3.34370 3.38601 Alpha virt. eigenvalues -- 3.38832 3.41014 3.44265 3.45025 3.45792 Alpha virt. eigenvalues -- 3.49128 3.51555 3.53070 3.55034 3.55848 Alpha virt. eigenvalues -- 3.56979 3.59724 3.61078 3.62670 3.63853 Alpha virt. eigenvalues -- 3.64832 3.66578 3.68768 3.74335 3.75809 Alpha virt. eigenvalues -- 3.79446 3.81486 3.86297 3.89801 3.92605 Alpha virt. eigenvalues -- 4.18866 4.19477 4.21265 4.22512 4.23418 Alpha virt. eigenvalues -- 4.27892 4.31282 4.39636 4.41812 4.42400 Alpha virt. eigenvalues -- 4.46252 5.98034 6.39860 6.43024 6.48885 Alpha virt. eigenvalues -- 9.10154 9.10425 9.22906 9.28019 9.46619 Alpha virt. eigenvalues -- 11.54155 11.68218 11.73813 23.84934 23.89951 Alpha virt. eigenvalues -- 23.96668 23.99112 24.01639 24.05157 66.89862 Alpha virt. eigenvalues -- 141.47696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567124 0.297917 0.092974 -0.119661 0.138582 -0.027254 2 Si 0.297917 11.496320 0.259102 -0.067522 -0.129947 -0.003169 3 C 0.092974 0.259102 5.710540 0.046076 -0.023804 0.011734 4 C -0.119661 -0.067522 0.046076 5.393399 0.109884 -0.037423 5 C 0.138582 -0.129947 -0.023804 0.109884 5.465495 0.412242 6 H -0.027254 -0.003169 0.011734 -0.037423 0.412242 0.606249 7 H -0.058236 0.025300 -0.015463 -0.032864 0.417504 -0.039826 8 H -0.000774 0.023589 -0.075911 0.468431 -0.076101 -0.008209 9 H 0.013334 0.002206 -0.017895 0.386557 -0.027466 -0.000981 10 H -0.010227 -0.016208 0.392654 -0.040244 0.015497 -0.000184 11 H -0.005370 -0.024326 0.395036 -0.029259 0.016597 -0.000180 12 F 0.034397 0.309334 0.027165 -0.020908 -0.021129 -0.000085 13 C -0.042512 0.286405 -0.027208 0.030150 -0.034340 -0.001342 14 C -0.020011 -0.042865 -0.017651 0.021356 0.033828 0.000581 15 H -0.002733 0.006705 -0.002716 -0.001662 -0.000447 0.000027 16 H 0.001407 -0.002569 0.000436 0.001058 -0.000639 -0.000002 17 H -0.002141 0.006499 0.000585 -0.004292 0.000584 0.000003 18 H -0.008893 -0.022789 -0.000559 -0.000533 0.000980 -0.000000 19 H 0.001346 -0.008201 -0.013240 -0.000726 -0.000781 0.000010 20 H 0.390769 -0.046113 -0.003248 0.014691 0.005737 -0.001834 21 H 0.397635 0.019414 -0.016097 0.021335 -0.085761 -0.011244 7 8 9 10 11 12 1 C -0.058236 -0.000774 0.013334 -0.010227 -0.005370 0.034397 2 Si 0.025300 0.023589 0.002206 -0.016208 -0.024326 0.309334 3 C -0.015463 -0.075911 -0.017895 0.392654 0.395036 0.027165 4 C -0.032864 0.468431 0.386557 -0.040244 -0.029259 -0.020908 5 C 0.417504 -0.076101 -0.027466 0.015497 0.016597 -0.021129 6 H -0.039826 -0.008209 -0.000981 -0.000184 -0.000180 -0.000085 7 H 0.592386 0.007940 -0.008166 0.000923 -0.000211 -0.000990 8 H 0.007940 0.600012 -0.039808 0.007420 -0.010735 -0.000138 9 H -0.008166 -0.039808 0.604787 -0.011734 -0.000586 -0.000025 10 H 0.000923 0.007420 -0.011734 0.561203 -0.030114 -0.002392 11 H -0.000211 -0.010735 -0.000586 -0.030114 0.572205 0.000759 12 F -0.000990 -0.000138 -0.000025 -0.002392 0.000759 9.229554 13 C 0.000005 -0.000971 -0.000658 -0.003043 0.007281 -0.063562 14 C -0.000452 -0.000224 -0.000055 0.003386 -0.006222 0.014890 15 H 0.000005 -0.000042 -0.000002 -0.000030 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000000 0.000864 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000399 19 H 0.000005 0.000038 -0.000004 0.000087 0.000711 0.001000 20 H -0.009050 -0.000135 -0.000195 -0.000029 0.000028 -0.001191 21 H 0.007804 0.000583 -0.000094 -0.000173 -0.000106 0.000798 13 14 15 16 17 18 1 C -0.042512 -0.020011 -0.002733 0.001407 -0.002141 -0.008893 2 Si 0.286405 -0.042865 0.006705 -0.002569 0.006499 -0.022789 3 C -0.027208 -0.017651 -0.002716 0.000436 0.000585 -0.000559 4 C 0.030150 0.021356 -0.001662 0.001058 -0.004292 -0.000533 5 C -0.034340 0.033828 -0.000447 -0.000639 0.000584 0.000980 6 H -0.001342 0.000581 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000005 -0.000452 0.000005 0.000000 0.000006 0.000010 8 H -0.000971 -0.000224 -0.000042 -0.000009 0.000145 0.000008 9 H -0.000658 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003043 0.003386 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007281 -0.006222 0.000118 -0.000100 0.000864 -0.000055 12 F -0.063562 0.014890 -0.000051 -0.000153 -0.000047 -0.000399 13 C 5.910990 -0.213033 -0.056959 -0.007554 -0.063243 0.408243 14 C -0.213033 5.461252 0.426716 0.384214 0.430400 -0.037883 15 H -0.056959 0.426716 0.575681 -0.031033 -0.034865 -0.005505 16 H -0.007554 0.384214 -0.031033 0.579824 -0.031264 -0.007503 17 H -0.063243 0.430400 -0.034865 -0.031264 0.573402 0.007671 18 H 0.408243 -0.037883 -0.005505 -0.007503 0.007671 0.572390 19 H 0.393511 -0.035448 0.007513 -0.008073 -0.004760 -0.031819 20 H -0.000964 0.004193 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006378 -0.009347 0.002338 -0.000078 0.000162 0.000774 19 20 21 1 C 0.001346 0.390769 0.397635 2 Si -0.008201 -0.046113 0.019414 3 C -0.013240 -0.003248 -0.016097 4 C -0.000726 0.014691 0.021335 5 C -0.000781 0.005737 -0.085761 6 H 0.000010 -0.001834 -0.011244 7 H 0.000005 -0.009050 0.007804 8 H 0.000038 -0.000135 0.000583 9 H -0.000004 -0.000195 -0.000094 10 H 0.000087 -0.000029 -0.000173 11 H 0.000711 0.000028 -0.000106 12 F 0.001000 -0.001191 0.000798 13 C 0.393511 -0.000964 0.006378 14 C -0.035448 0.004193 -0.009347 15 H 0.007513 -0.000064 0.002338 16 H -0.008073 -0.000002 -0.000078 17 H -0.004760 -0.000017 0.000162 18 H -0.031819 0.000080 0.000774 19 H 0.570964 -0.000091 -0.000057 20 H -0.000091 0.559376 -0.031240 21 H -0.000057 -0.031240 0.580601 Mulliken charges: 1 1 C -0.637670 2 Si 1.630917 3 C -0.722509 4 C -0.137843 5 C -0.216514 6 H 0.100887 7 H 0.113370 8 H 0.104890 9 H 0.100747 10 H 0.133256 11 H 0.113664 12 F -0.506827 13 C -0.527574 14 C -0.397625 15 H 0.117004 16 H 0.122039 17 H 0.120278 18 H 0.125824 19 H 0.128013 20 H 0.119298 21 H 0.116376 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401996 2 Si 1.630917 3 C -0.475589 4 C 0.067794 5 C -0.002257 12 F -0.506827 13 C -0.273738 14 C -0.038304 APT charges: 1 1 C -0.292056 2 Si 1.589875 3 C -0.290875 4 C 0.115926 5 C 0.116878 6 H -0.057511 7 H -0.039515 8 H -0.043236 9 H -0.053951 10 H -0.016327 11 H -0.003090 12 F -0.713760 13 C -0.272963 14 C 0.085076 15 H -0.014507 16 H -0.033153 17 H -0.014743 18 H -0.021546 19 H -0.022394 20 H -0.010410 21 H -0.007717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310183 2 Si 1.589875 3 C -0.310292 4 C 0.018739 5 C 0.019852 12 F -0.713760 13 C -0.316903 14 C 0.022672 Electronic spatial extent (au): = 1261.2603 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1524 Y= -1.8969 Z= 0.2266 Tot= 1.9165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2452 YY= -63.3262 ZZ= -57.1605 XY= 0.9071 XZ= -0.1707 YZ= 0.5871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6654 YY= -4.4155 ZZ= 1.7502 XY= 0.9071 XZ= -0.1707 YZ= 0.5871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5637 YYY= 2.5325 ZZZ= -1.9504 XYY= 1.7845 XXY= 7.1015 XXZ= -1.6291 XZZ= -2.3427 YZZ= 6.5462 YYZ= 1.9401 XYZ= -1.0154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2140 YYYY= -477.3560 ZZZZ= -333.0373 XXXY= -3.1792 XXXZ= -3.0432 YYYX= -1.3947 YYYZ= 0.2717 ZZZX= 1.0043 ZZZY= -3.3370 XXYY= -232.4755 XXZZ= -211.0749 YYZZ= -123.8169 XXYZ= -2.4125 YYXZ= 1.2843 ZZXY= -1.3355 N-N= 4.865490280286D+02 E-N=-2.449399963999D+03 KE= 6.240354542907D+02 Exact polarizability: 102.746 -1.178 85.463 0.205 0.956 86.908 Approx polarizability: 131.151 -1.743 123.942 0.035 -0.090 124.089 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 0.000242223 0.000283071 0.000369472 2 14 -0.000765415 0.000691830 -0.000579160 3 6 0.000219049 0.000235513 0.000032873 4 6 -0.000003653 -0.000101725 0.000034848 5 6 -0.000101417 -0.000136082 -0.000024959 6 1 0.000031674 0.000019746 -0.000010351 7 1 -0.000024134 -0.000015748 -0.000059896 8 1 0.000011050 -0.000025943 -0.000057258 9 1 0.000016586 0.000038601 0.000014826 10 1 0.000020941 -0.000041980 -0.000076798 11 1 -0.000026170 -0.000016172 0.000067752 12 9 0.000096710 -0.000882687 0.000153870 13 6 0.000155572 -0.000044405 0.000127506 14 6 0.000049971 0.000079892 0.000030305 15 1 -0.000012238 -0.000039522 -0.000012404 16 1 -0.000001424 0.000031282 -0.000023144 17 1 -0.000004498 0.000033558 -0.000019923 18 1 -0.000005164 0.000030531 -0.000021138 19 1 0.000025866 -0.000042423 -0.000014485 20 1 0.000076071 -0.000075867 0.000122169 21 1 -0.000001600 -0.000021470 -0.000054104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882687 RMS 0.000208914 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 486.6093185179 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000038 -0.000030 -0.000038 Rot= 1.000000 -0.000011 -0.000003 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) = -626.034459211 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 0.62941988D+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= 6.63D+01 1.75D+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= 4.45D+00 2.61D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.29D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10958 -24.64804 -10.17166 -10.17077 -10.17071 Alpha occ. eigenvalues -- -10.16101 -10.15269 -10.15253 -5.27955 -3.64036 Alpha occ. eigenvalues -- -3.63684 -3.63616 -1.16528 -0.80757 -0.76303 Alpha occ. eigenvalues -- -0.71186 -0.65113 -0.62399 -0.56989 -0.51327 Alpha occ. eigenvalues -- -0.47211 -0.46857 -0.45092 -0.43876 -0.43142 Alpha occ. eigenvalues -- -0.42249 -0.41170 -0.37848 -0.37629 -0.36799 Alpha occ. eigenvalues -- -0.35927 -0.35460 -0.34030 -0.33033 -0.28897 Alpha occ. eigenvalues -- -0.28329 Alpha virt. eigenvalues -- -0.00841 0.00791 0.01415 0.01738 0.02564 Alpha virt. eigenvalues -- 0.03857 0.04261 0.04939 0.05363 0.05669 Alpha virt. eigenvalues -- 0.06874 0.07184 0.07509 0.08871 0.09008 Alpha virt. eigenvalues -- 0.09895 0.10221 0.10450 0.10896 0.12183 Alpha virt. eigenvalues -- 0.12252 0.12926 0.13110 0.13638 0.14209 Alpha virt. eigenvalues -- 0.14393 0.14947 0.15254 0.16148 0.17428 Alpha virt. eigenvalues -- 0.17592 0.18211 0.19571 0.20337 0.20780 Alpha virt. eigenvalues -- 0.21187 0.21912 0.22981 0.23761 0.24744 Alpha virt. eigenvalues -- 0.25477 0.26361 0.27784 0.28767 0.29166 Alpha virt. eigenvalues -- 0.29826 0.30379 0.31740 0.33207 0.34110 Alpha virt. eigenvalues -- 0.34227 0.34827 0.35665 0.36659 0.38199 Alpha virt. eigenvalues -- 0.38781 0.39363 0.41737 0.42033 0.43345 Alpha virt. eigenvalues -- 0.44564 0.46486 0.46964 0.47254 0.48665 Alpha virt. eigenvalues -- 0.52128 0.53035 0.53805 0.54474 0.55813 Alpha virt. eigenvalues -- 0.56766 0.57606 0.59142 0.60168 0.61175 Alpha virt. eigenvalues -- 0.62006 0.62495 0.63777 0.64071 0.65545 Alpha virt. eigenvalues -- 0.66372 0.67401 0.67767 0.70198 0.71188 Alpha virt. eigenvalues -- 0.71526 0.72959 0.73681 0.74225 0.74962 Alpha virt. eigenvalues -- 0.75098 0.75305 0.77383 0.78799 0.81013 Alpha virt. eigenvalues -- 0.82267 0.84553 0.87359 0.89120 0.90702 Alpha virt. eigenvalues -- 0.91400 0.93612 0.95334 0.96977 1.01132 Alpha virt. eigenvalues -- 1.02415 1.04596 1.05716 1.07070 1.09990 Alpha virt. eigenvalues -- 1.12128 1.14528 1.17300 1.18970 1.20847 Alpha virt. eigenvalues -- 1.23251 1.23723 1.25503 1.27675 1.29238 Alpha virt. eigenvalues -- 1.30121 1.31270 1.31619 1.34059 1.38589 Alpha virt. eigenvalues -- 1.38852 1.39736 1.39977 1.41723 1.45632 Alpha virt. eigenvalues -- 1.47298 1.48545 1.49189 1.50208 1.52300 Alpha virt. eigenvalues -- 1.58056 1.66652 1.67310 1.69493 1.70865 Alpha virt. eigenvalues -- 1.72911 1.76205 1.79919 1.81809 1.83340 Alpha virt. eigenvalues -- 1.84404 1.85666 1.86233 1.88323 1.89832 Alpha virt. eigenvalues -- 1.92631 1.94780 1.96214 1.98990 2.01770 Alpha virt. eigenvalues -- 2.04171 2.07648 2.09443 2.13574 2.14785 Alpha virt. eigenvalues -- 2.16231 2.17679 2.21173 2.22216 2.23636 Alpha virt. eigenvalues -- 2.25221 2.26069 2.26549 2.28118 2.30188 Alpha virt. eigenvalues -- 2.32152 2.33032 2.35834 2.36223 2.37935 Alpha virt. eigenvalues -- 2.40356 2.41730 2.44543 2.44971 2.46972 Alpha virt. eigenvalues -- 2.52242 2.55786 2.56846 2.61359 2.64137 Alpha virt. eigenvalues -- 2.72544 2.74226 2.74763 2.77032 2.78351 Alpha virt. eigenvalues -- 2.80615 2.81612 2.82779 2.83684 2.85150 Alpha virt. eigenvalues -- 2.86699 2.89696 2.91953 2.99980 3.02729 Alpha virt. eigenvalues -- 3.11958 3.20019 3.21981 3.23087 3.25851 Alpha virt. eigenvalues -- 3.27584 3.28604 3.32030 3.34383 3.38622 Alpha virt. eigenvalues -- 3.38827 3.41072 3.44259 3.45020 3.45825 Alpha virt. eigenvalues -- 3.49123 3.51541 3.53054 3.55026 3.55917 Alpha virt. eigenvalues -- 3.56922 3.59746 3.61070 3.62666 3.63835 Alpha virt. eigenvalues -- 3.64887 3.66625 3.68740 3.74382 3.75888 Alpha virt. eigenvalues -- 3.79409 3.81487 3.86305 3.89853 3.92655 Alpha virt. eigenvalues -- 4.18862 4.19526 4.21260 4.22521 4.23409 Alpha virt. eigenvalues -- 4.27881 4.31341 4.39680 4.41822 4.42476 Alpha virt. eigenvalues -- 4.46335 5.97992 6.39832 6.43008 6.48855 Alpha virt. eigenvalues -- 9.10143 9.10403 9.22896 9.28044 9.46850 Alpha virt. eigenvalues -- 11.54137 11.68388 11.73926 23.84964 23.89977 Alpha virt. eigenvalues -- 23.96675 23.99101 24.01633 24.05154 66.89902 Alpha virt. eigenvalues -- 141.47718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564411 0.298139 0.093176 -0.119599 0.139845 -0.027178 2 Si 0.298139 11.496345 0.258208 -0.066957 -0.130778 -0.003130 3 C 0.093176 0.258208 5.709868 0.046593 -0.023027 0.011735 4 C -0.119599 -0.066957 0.046593 5.392631 0.110161 -0.037353 5 C 0.139845 -0.130778 -0.023027 0.110161 5.463453 0.412037 6 H -0.027178 -0.003130 0.011735 -0.037353 0.412037 0.606467 7 H -0.058652 0.025320 -0.015642 -0.033002 0.417932 -0.039887 8 H -0.000781 0.023640 -0.075752 0.468394 -0.076195 -0.008159 9 H 0.013411 0.002191 -0.018103 0.386657 -0.027452 -0.000999 10 H -0.010024 -0.016180 0.392671 -0.039852 0.015148 -0.000182 11 H -0.005453 -0.024220 0.394712 -0.029477 0.016793 -0.000181 12 F 0.034499 0.308087 0.027776 -0.021090 -0.021054 -0.000086 13 C -0.043048 0.288393 -0.028188 0.029786 -0.033866 -0.001344 14 C -0.020080 -0.044001 -0.017359 0.021715 0.033599 0.000585 15 H -0.002733 0.006697 -0.002684 -0.001691 -0.000412 0.000027 16 H 0.001407 -0.002496 0.000430 0.001057 -0.000646 -0.000002 17 H -0.002164 0.006425 0.000508 -0.004273 0.000615 0.000003 18 H -0.008958 -0.022836 -0.000566 -0.000513 0.000960 -0.000000 19 H 0.001423 -0.008330 -0.013300 -0.000743 -0.000767 0.000011 20 H 0.391167 -0.045956 -0.003112 0.014609 0.005414 -0.001856 21 H 0.397539 0.019680 -0.016420 0.021337 -0.085884 -0.011230 7 8 9 10 11 12 1 C -0.058652 -0.000781 0.013411 -0.010024 -0.005453 0.034499 2 Si 0.025320 0.023640 0.002191 -0.016180 -0.024220 0.308087 3 C -0.015642 -0.075752 -0.018103 0.392671 0.394712 0.027776 4 C -0.033002 0.468394 0.386657 -0.039852 -0.029477 -0.021090 5 C 0.417932 -0.076195 -0.027452 0.015148 0.016793 -0.021054 6 H -0.039887 -0.008159 -0.000999 -0.000182 -0.000181 -0.000086 7 H 0.592841 0.007961 -0.008253 0.000921 -0.000213 -0.000998 8 H 0.007961 0.600118 -0.039827 0.007407 -0.010849 -0.000143 9 H -0.008253 -0.039827 0.604980 -0.011769 -0.000558 -0.000025 10 H 0.000921 0.007407 -0.011769 0.561598 -0.030191 -0.002478 11 H -0.000213 -0.010849 -0.000558 -0.030191 0.572760 0.000766 12 F -0.000998 -0.000143 -0.000025 -0.002478 0.000766 9.231916 13 C -0.000001 -0.000997 -0.000662 -0.003000 0.007390 -0.063563 14 C -0.000447 -0.000198 -0.000060 0.003405 -0.006366 0.014773 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000890 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000394 19 H 0.000005 0.000039 -0.000004 0.000088 0.000718 0.000974 20 H -0.008984 -0.000131 -0.000196 -0.000026 0.000028 -0.001251 21 H 0.007856 0.000611 -0.000096 -0.000171 -0.000106 0.000806 13 14 15 16 17 18 1 C -0.043048 -0.020080 -0.002733 0.001407 -0.002164 -0.008958 2 Si 0.288393 -0.044001 0.006697 -0.002496 0.006425 -0.022836 3 C -0.028188 -0.017359 -0.002684 0.000430 0.000508 -0.000566 4 C 0.029786 0.021715 -0.001691 0.001057 -0.004273 -0.000513 5 C -0.033866 0.033599 -0.000412 -0.000646 0.000615 0.000960 6 H -0.001344 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000001 -0.000447 0.000005 0.000000 0.000006 0.000010 8 H -0.000997 -0.000198 -0.000039 -0.000009 0.000144 0.000008 9 H -0.000662 -0.000060 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003000 0.003405 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007390 -0.006366 0.000118 -0.000101 0.000890 -0.000055 12 F -0.063563 0.014773 -0.000052 -0.000153 -0.000047 -0.000394 13 C 5.910541 -0.212967 -0.056929 -0.007595 -0.063286 0.408129 14 C -0.212967 5.461993 0.426767 0.384161 0.430495 -0.037638 15 H -0.056929 0.426767 0.575347 -0.031021 -0.034831 -0.005451 16 H -0.007595 0.384161 -0.031021 0.579903 -0.031274 -0.007516 17 H -0.063286 0.430495 -0.034831 -0.031274 0.573431 0.007674 18 H 0.408129 -0.037638 -0.005451 -0.007516 0.007674 0.572282 19 H 0.393506 -0.035592 0.007525 -0.008125 -0.004820 -0.031820 20 H -0.000828 0.004157 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006331 -0.009333 0.002336 -0.000077 0.000161 0.000772 19 20 21 1 C 0.001423 0.391167 0.397539 2 Si -0.008330 -0.045956 0.019680 3 C -0.013300 -0.003112 -0.016420 4 C -0.000743 0.014609 0.021337 5 C -0.000767 0.005414 -0.085884 6 H 0.000011 -0.001856 -0.011230 7 H 0.000005 -0.008984 0.007856 8 H 0.000039 -0.000131 0.000611 9 H -0.000004 -0.000196 -0.000096 10 H 0.000088 -0.000026 -0.000171 11 H 0.000718 0.000028 -0.000106 12 F 0.000974 -0.001251 0.000806 13 C 0.393506 -0.000828 0.006331 14 C -0.035592 0.004157 -0.009333 15 H 0.007525 -0.000064 0.002336 16 H -0.008125 -0.000002 -0.000077 17 H -0.004820 -0.000017 0.000161 18 H -0.031820 0.000080 0.000772 19 H 0.571137 -0.000090 -0.000058 20 H -0.000090 0.559776 -0.031361 21 H -0.000058 -0.031361 0.581250 Mulliken charges: 1 1 C -0.636348 2 Si 1.631760 3 C -0.721524 4 C -0.138389 5 C -0.215875 6 H 0.100724 7 H 0.113219 8 H 0.104758 9 H 0.100729 10 H 0.132715 11 H 0.113596 12 F -0.508261 13 C -0.527801 14 C -0.397609 15 H 0.117117 16 H 0.122057 17 H 0.120331 18 H 0.125874 19 H 0.128225 20 H 0.118644 21 H 0.116058 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401646 2 Si 1.631760 3 C -0.475213 4 C 0.067098 5 C -0.001932 12 F -0.508261 13 C -0.273701 14 C -0.038104 APT charges: 1 1 C -0.290812 2 Si 1.590217 3 C -0.290541 4 C 0.116077 5 C 0.116816 6 H -0.057785 7 H -0.039782 8 H -0.043298 9 H -0.053968 10 H -0.016319 11 H -0.003540 12 F -0.713478 13 C -0.273753 14 C 0.085331 15 H -0.014343 16 H -0.033117 17 H -0.014697 18 H -0.021304 19 H -0.022462 20 H -0.010678 21 H -0.008562 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310052 2 Si 1.590217 3 C -0.310401 4 C 0.018811 5 C 0.019250 12 F -0.713478 13 C -0.317519 14 C 0.023173 Electronic spatial extent (au): = 1261.1060 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1708 Y= -1.8827 Z= 0.2127 Tot= 1.9024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2391 YY= -63.2886 ZZ= -57.1761 XY= 0.9001 XZ= -0.1753 YZ= 0.5794 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6621 YY= -4.3873 ZZ= 1.7252 XY= 0.9001 XZ= -0.1753 YZ= 0.5794 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6594 YYY= 2.6480 ZZZ= -1.9560 XYY= 1.7313 XXY= 7.1156 XXZ= -1.6486 XZZ= -2.3492 YZZ= 6.5883 YYZ= 1.9164 XYZ= -1.0165 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2766 YYYY= -476.6978 ZZZZ= -333.2937 XXXY= -3.1679 XXXZ= -3.1358 YYYX= -1.3969 YYYZ= 0.2044 ZZZX= 0.9862 ZZZY= -3.3580 XXYY= -232.4519 XXZZ= -211.0772 YYZZ= -123.8244 XXYZ= -2.4069 YYXZ= 1.2482 ZZXY= -1.2737 N-N= 4.866093185179D+02 E-N=-2.449523053566D+03 KE= 6.240394760041D+02 Exact polarizability: 102.754 -1.180 85.416 0.219 0.955 86.934 Approx polarizability: 131.175 -1.741 123.867 0.055 -0.094 124.119 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 -0.000240518 -0.000285225 -0.000362219 2 14 0.000763285 -0.000699612 0.000578625 3 6 -0.000219131 -0.000231893 -0.000034538 4 6 0.000003900 0.000102067 -0.000036396 5 6 0.000102363 0.000135380 0.000025202 6 1 -0.000031932 -0.000021945 0.000008692 7 1 0.000023911 0.000014125 0.000061908 8 1 -0.000010742 0.000027319 0.000053728 9 1 -0.000017236 -0.000036392 -0.000016155 10 1 -0.000022340 0.000043883 0.000079482 11 1 0.000027045 0.000021543 -0.000067465 12 9 -0.000096139 0.000891674 -0.000149553 13 6 -0.000156220 0.000045114 -0.000126057 14 6 -0.000050135 -0.000080635 -0.000031946 15 1 0.000012002 0.000037832 0.000009237 16 1 0.000001684 -0.000031347 0.000021000 17 1 0.000004321 -0.000031971 0.000017258 18 1 0.000005470 -0.000032374 0.000022634 19 1 -0.000025680 0.000044166 0.000016696 20 1 -0.000076469 0.000068137 -0.000122803 21 1 0.000002560 0.000020154 0.000052670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891674 RMS 0.000209477 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 486.6316274283 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= 2.33D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000031 0.000028 0.000015 Rot= 1.000000 0.000011 0.000003 -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) = -626.034458546 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.63053995D+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= 6.63D+01 1.75D+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= 4.45D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.22D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10958 -24.64827 -10.17159 -10.17076 -10.17065 Alpha occ. eigenvalues -- -10.16090 -10.15270 -10.15250 -5.27956 -3.64036 Alpha occ. eigenvalues -- -3.63684 -3.63617 -1.16555 -0.80775 -0.76277 Alpha occ. eigenvalues -- -0.71197 -0.65119 -0.62384 -0.56992 -0.51341 Alpha occ. eigenvalues -- -0.47217 -0.46873 -0.45074 -0.43869 -0.43155 Alpha occ. eigenvalues -- -0.42264 -0.41183 -0.37841 -0.37615 -0.36814 Alpha occ. eigenvalues -- -0.35912 -0.35467 -0.34035 -0.33034 -0.28884 Alpha occ. eigenvalues -- -0.28338 Alpha virt. eigenvalues -- -0.00837 0.00792 0.01412 0.01738 0.02565 Alpha virt. eigenvalues -- 0.03857 0.04263 0.04940 0.05364 0.05674 Alpha virt. eigenvalues -- 0.06880 0.07180 0.07512 0.08868 0.09006 Alpha virt. eigenvalues -- 0.09891 0.10223 0.10448 0.10908 0.12182 Alpha virt. eigenvalues -- 0.12253 0.12928 0.13105 0.13627 0.14215 Alpha virt. eigenvalues -- 0.14394 0.14940 0.15262 0.16145 0.17427 Alpha virt. eigenvalues -- 0.17604 0.18223 0.19575 0.20336 0.20779 Alpha virt. eigenvalues -- 0.21190 0.21918 0.22991 0.23771 0.24762 Alpha virt. eigenvalues -- 0.25462 0.26355 0.27790 0.28766 0.29162 Alpha virt. eigenvalues -- 0.29816 0.30384 0.31755 0.33205 0.34108 Alpha virt. eigenvalues -- 0.34246 0.34807 0.35669 0.36666 0.38205 Alpha virt. eigenvalues -- 0.38784 0.39373 0.41740 0.42027 0.43337 Alpha virt. eigenvalues -- 0.44571 0.46490 0.46955 0.47245 0.48671 Alpha virt. eigenvalues -- 0.52116 0.53048 0.53810 0.54482 0.55818 Alpha virt. eigenvalues -- 0.56767 0.57607 0.59135 0.60180 0.61165 Alpha virt. eigenvalues -- 0.62026 0.62499 0.63766 0.64069 0.65543 Alpha virt. eigenvalues -- 0.66377 0.67393 0.67796 0.70197 0.71193 Alpha virt. eigenvalues -- 0.71537 0.72974 0.73703 0.74232 0.74959 Alpha virt. eigenvalues -- 0.75108 0.75310 0.77360 0.78794 0.81025 Alpha virt. eigenvalues -- 0.82267 0.84578 0.87347 0.89123 0.90732 Alpha virt. eigenvalues -- 0.91375 0.93611 0.95353 0.96969 1.01138 Alpha virt. eigenvalues -- 1.02383 1.04555 1.05722 1.07089 1.09993 Alpha virt. eigenvalues -- 1.12137 1.14549 1.17274 1.18959 1.20861 Alpha virt. eigenvalues -- 1.23275 1.23743 1.25513 1.27680 1.29234 Alpha virt. eigenvalues -- 1.30121 1.31262 1.31638 1.34069 1.38598 Alpha virt. eigenvalues -- 1.38816 1.39752 1.40000 1.41722 1.45654 Alpha virt. eigenvalues -- 1.47306 1.48553 1.49172 1.50178 1.52303 Alpha virt. eigenvalues -- 1.58040 1.66666 1.67283 1.69535 1.70853 Alpha virt. eigenvalues -- 1.72913 1.76196 1.79963 1.81834 1.83334 Alpha virt. eigenvalues -- 1.84395 1.85627 1.86236 1.88322 1.89843 Alpha virt. eigenvalues -- 1.92625 1.94768 1.96226 1.99006 2.01748 Alpha virt. eigenvalues -- 2.04224 2.07633 2.09467 2.13575 2.14761 Alpha virt. eigenvalues -- 2.16262 2.17678 2.21120 2.22221 2.23694 Alpha virt. eigenvalues -- 2.25210 2.26055 2.26545 2.28133 2.30199 Alpha virt. eigenvalues -- 2.32154 2.33033 2.35872 2.36210 2.37940 Alpha virt. eigenvalues -- 2.40368 2.41757 2.44491 2.44929 2.46966 Alpha virt. eigenvalues -- 2.52268 2.55835 2.56883 2.61342 2.64107 Alpha virt. eigenvalues -- 2.72553 2.74237 2.74776 2.77050 2.78355 Alpha virt. eigenvalues -- 2.80633 2.81602 2.82778 2.83686 2.85147 Alpha virt. eigenvalues -- 2.86695 2.89721 2.91969 3.00013 3.02749 Alpha virt. eigenvalues -- 3.11928 3.20020 3.22008 3.23072 3.25863 Alpha virt. eigenvalues -- 3.27630 3.28654 3.32016 3.34421 3.38608 Alpha virt. eigenvalues -- 3.38860 3.41041 3.44251 3.45033 3.45786 Alpha virt. eigenvalues -- 3.49134 3.51568 3.53055 3.55049 3.55866 Alpha virt. eigenvalues -- 3.56976 3.59736 3.61101 3.62668 3.63852 Alpha virt. eigenvalues -- 3.64860 3.66594 3.68804 3.74388 3.75860 Alpha virt. eigenvalues -- 3.79455 3.81494 3.86323 3.89836 3.92663 Alpha virt. eigenvalues -- 4.18888 4.19504 4.21276 4.22528 4.23422 Alpha virt. eigenvalues -- 4.27919 4.31319 4.39706 4.41889 4.42432 Alpha virt. eigenvalues -- 4.46447 5.98014 6.39817 6.42987 6.48819 Alpha virt. eigenvalues -- 9.10123 9.10387 9.22894 9.28026 9.46866 Alpha virt. eigenvalues -- 11.54147 11.68360 11.73958 23.84997 23.89962 Alpha virt. eigenvalues -- 23.96688 23.99138 24.01641 24.05151 66.89888 Alpha virt. eigenvalues -- 141.47738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566224 0.297932 0.092719 -0.119531 0.138751 -0.027216 2 Si 0.297932 11.495858 0.258861 -0.068024 -0.129807 -0.003143 3 C 0.092719 0.258861 5.709365 0.046446 -0.023360 0.011711 4 C -0.119531 -0.068024 0.046446 5.394245 0.109217 -0.037450 5 C 0.138751 -0.129807 -0.023360 0.109217 5.465552 0.412235 6 H -0.027216 -0.003143 0.011711 -0.037450 0.412235 0.606358 7 H -0.058529 0.025384 -0.015594 -0.032883 0.417662 -0.039865 8 H -0.000799 0.023619 -0.075975 0.468513 -0.076204 -0.008204 9 H 0.013382 0.002229 -0.017994 0.386552 -0.027523 -0.000998 10 H -0.010224 -0.016038 0.392486 -0.040189 0.015383 -0.000183 11 H -0.005370 -0.024240 0.395231 -0.029414 0.016626 -0.000179 12 F 0.034655 0.308242 0.027768 -0.021121 -0.021055 -0.000085 13 C -0.042342 0.286697 -0.026973 0.029838 -0.034041 -0.001345 14 C -0.020244 -0.043100 -0.018032 0.021770 0.033668 0.000582 15 H -0.002726 0.006714 -0.002738 -0.001673 -0.000435 0.000027 16 H 0.001411 -0.002542 0.000439 0.001052 -0.000641 -0.000002 17 H -0.002163 0.006459 0.000592 -0.004280 0.000604 0.000003 18 H -0.008946 -0.022743 -0.000523 -0.000535 0.000982 -0.000000 19 H 0.001381 -0.008123 -0.013318 -0.000737 -0.000786 0.000010 20 H 0.390914 -0.046067 -0.003206 0.014658 0.005507 -0.001846 21 H 0.397547 0.019490 -0.016138 0.021372 -0.085747 -0.011222 7 8 9 10 11 12 1 C -0.058529 -0.000799 0.013382 -0.010224 -0.005370 0.034655 2 Si 0.025384 0.023619 0.002229 -0.016038 -0.024240 0.308242 3 C -0.015594 -0.075975 -0.017994 0.392486 0.395231 0.027768 4 C -0.032883 0.468513 0.386552 -0.040189 -0.029414 -0.021121 5 C 0.417662 -0.076204 -0.027523 0.015383 0.016626 -0.021055 6 H -0.039865 -0.008204 -0.000998 -0.000183 -0.000179 -0.000085 7 H 0.592812 0.007965 -0.008236 0.000930 -0.000210 -0.001004 8 H 0.007965 0.600152 -0.039832 0.007433 -0.010735 -0.000142 9 H -0.008236 -0.039832 0.605146 -0.011800 -0.000578 -0.000025 10 H 0.000930 0.007433 -0.011800 0.561760 -0.030190 -0.002456 11 H -0.000210 -0.010735 -0.000578 -0.030190 0.572296 0.000760 12 F -0.001004 -0.000142 -0.000025 -0.002456 0.000760 9.231314 13 C 0.000004 -0.000943 -0.000665 -0.003012 0.007276 -0.063577 14 C -0.000448 -0.000229 -0.000054 0.003392 -0.006219 0.014741 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000146 0.000031 -0.000000 0.000858 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000397 19 H 0.000005 0.000038 -0.000004 0.000088 0.000712 0.000990 20 H -0.009106 -0.000135 -0.000197 -0.000029 0.000028 -0.001217 21 H 0.007835 0.000597 -0.000095 -0.000171 -0.000105 0.000800 13 14 15 16 17 18 1 C -0.042342 -0.020244 -0.002726 0.001411 -0.002163 -0.008946 2 Si 0.286697 -0.043100 0.006714 -0.002542 0.006459 -0.022743 3 C -0.026973 -0.018032 -0.002738 0.000439 0.000592 -0.000523 4 C 0.029838 0.021770 -0.001673 0.001052 -0.004280 -0.000535 5 C -0.034041 0.033668 -0.000435 -0.000641 0.000604 0.000982 6 H -0.001345 0.000582 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000004 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.000943 -0.000229 -0.000040 -0.000009 0.000146 0.000008 9 H -0.000665 -0.000054 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003012 0.003392 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007276 -0.006219 0.000119 -0.000100 0.000858 -0.000055 12 F -0.063577 0.014741 -0.000051 -0.000153 -0.000047 -0.000397 13 C 5.910379 -0.212382 -0.056985 -0.007602 -0.063265 0.408037 14 C -0.212382 5.461031 0.426753 0.384200 0.430491 -0.037779 15 H -0.056985 0.426753 0.575631 -0.031045 -0.034842 -0.005499 16 H -0.007602 0.384200 -0.031045 0.579958 -0.031269 -0.007527 17 H -0.063265 0.430491 -0.034842 -0.031269 0.573334 0.007675 18 H 0.408037 -0.037779 -0.005499 -0.007527 0.007675 0.572608 19 H 0.393336 -0.035431 0.007522 -0.008096 -0.004767 -0.031849 20 H -0.000941 0.004185 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006364 -0.009340 0.002333 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001381 0.390914 0.397547 2 Si -0.008123 -0.046067 0.019490 3 C -0.013318 -0.003206 -0.016138 4 C -0.000737 0.014658 0.021372 5 C -0.000786 0.005507 -0.085747 6 H 0.000010 -0.001846 -0.011222 7 H 0.000005 -0.009106 0.007835 8 H 0.000038 -0.000135 0.000597 9 H -0.000004 -0.000197 -0.000095 10 H 0.000088 -0.000029 -0.000171 11 H 0.000712 0.000028 -0.000105 12 F 0.000990 -0.001217 0.000800 13 C 0.393336 -0.000941 0.006364 14 C -0.035431 0.004185 -0.009340 15 H 0.007522 -0.000063 0.002333 16 H -0.008096 -0.000002 -0.000077 17 H -0.004767 -0.000017 0.000161 18 H -0.031849 0.000080 0.000773 19 H 0.571228 -0.000090 -0.000058 20 H -0.000090 0.559835 -0.031296 21 H -0.000058 -0.031296 0.580840 Mulliken charges: 1 1 C -0.636827 2 Si 1.632342 3 C -0.721767 4 C -0.137829 5 C -0.216590 6 H 0.100814 7 H 0.113256 8 H 0.104778 9 H 0.100656 10 H 0.132898 11 H 0.113489 12 F -0.507939 13 C -0.527855 14 C -0.397556 15 H 0.117023 16 H 0.122005 17 H 0.120292 18 H 0.125723 19 H 0.127946 20 H 0.119005 21 H 0.116136 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401686 2 Si 1.632342 3 C -0.475380 4 C 0.067606 5 C -0.002520 12 F -0.507939 13 C -0.274186 14 C -0.038236 APT charges: 1 1 C -0.291352 2 Si 1.590317 3 C -0.290550 4 C 0.116016 5 C 0.116866 6 H -0.057579 7 H -0.039712 8 H -0.043317 9 H -0.054173 10 H -0.016693 11 H -0.003165 12 F -0.713274 13 C -0.273166 14 C 0.085228 15 H -0.014496 16 H -0.033191 17 H -0.014720 18 H -0.021656 19 H -0.022584 20 H -0.010833 21 H -0.007967 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310152 2 Si 1.590317 3 C -0.310408 4 C 0.018526 5 C 0.019576 12 F -0.713274 13 C -0.317406 14 C 0.022821 Electronic spatial extent (au): = 1261.0698 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1589 Y= -1.8743 Z= 0.2224 Tot= 1.8941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2567 YY= -63.2768 ZZ= -57.1748 XY= 0.9009 XZ= -0.1693 YZ= 0.5791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6461 YY= -4.3740 ZZ= 1.7279 XY= 0.9009 XZ= -0.1693 YZ= 0.5791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5975 YYY= 2.6886 ZZZ= -1.9625 XYY= 1.7546 XXY= 7.1224 XXZ= -1.6183 XZZ= -2.3556 YZZ= 6.5507 YYZ= 1.9227 XYZ= -1.0184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4196 YYYY= -476.7086 ZZZZ= -333.1816 XXXY= -3.1944 XXXZ= -3.0480 YYYX= -1.4361 YYYZ= 0.2339 ZZZX= 0.9875 ZZZY= -3.3421 XXYY= -232.4778 XXZZ= -211.1167 YYZZ= -123.7878 XXYZ= -2.4333 YYXZ= 1.2926 ZZXY= -1.3222 N-N= 4.866316274283D+02 E-N=-2.449567661818D+03 KE= 6.240409124143D+02 Exact polarizability: 102.747 -1.180 85.428 0.208 0.956 86.919 Approx polarizability: 131.150 -1.747 123.889 0.044 -0.093 124.097 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 -0.000144341 0.000447775 0.000324346 2 14 -0.000224139 -0.001437961 -0.000214542 3 6 0.000224072 0.000305771 0.000269689 4 6 0.000109840 -0.000277066 -0.000295516 5 6 0.000072978 0.000040781 -0.000059999 6 1 -0.000019793 0.000002052 0.000019052 7 1 0.000036200 -0.000024171 -0.000032297 8 1 -0.000036954 -0.000008115 -0.000045890 9 1 0.000001163 -0.000049004 -0.000029357 10 1 -0.000049050 0.000000444 -0.000062083 11 1 -0.000091172 0.000012720 0.000119347 12 9 0.000055871 0.000982307 -0.000072278 13 6 0.000012409 -0.000031083 0.000073580 14 6 0.000019195 0.000075130 0.000047323 15 1 0.000004694 -0.000028665 -0.000014807 16 1 0.000005234 -0.000013030 -0.000022162 17 1 0.000013800 0.000049412 -0.000019562 18 1 0.000032214 0.000052150 -0.000013176 19 1 0.000021606 -0.000019895 -0.000011805 20 1 -0.000045446 -0.000044791 0.000114988 21 1 0.000001620 -0.000034761 -0.000074850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437961 RMS 0.000250557 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 486.5267302871 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000031 -0.000028 -0.000015 Rot= 1.000000 -0.000011 -0.000003 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) = -626.034458583 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 0.62891448D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.34D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.20D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10970 -24.64737 -10.17188 -10.17095 -10.17085 Alpha occ. eigenvalues -- -10.16109 -10.15286 -10.15261 -5.27965 -3.64045 Alpha occ. eigenvalues -- -3.63692 -3.63625 -1.16397 -0.80764 -0.76307 Alpha occ. eigenvalues -- -0.71200 -0.65131 -0.62404 -0.57014 -0.51272 Alpha occ. eigenvalues -- -0.47214 -0.46848 -0.45096 -0.43869 -0.43109 Alpha occ. eigenvalues -- -0.42168 -0.41122 -0.37845 -0.37635 -0.36810 Alpha occ. eigenvalues -- -0.35931 -0.35477 -0.34041 -0.33054 -0.28907 Alpha occ. eigenvalues -- -0.28355 Alpha virt. eigenvalues -- -0.00848 0.00789 0.01417 0.01733 0.02552 Alpha virt. eigenvalues -- 0.03854 0.04254 0.04938 0.05359 0.05662 Alpha virt. eigenvalues -- 0.06869 0.07182 0.07505 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09893 0.10222 0.10445 0.10888 0.12181 Alpha virt. eigenvalues -- 0.12246 0.12922 0.13106 0.13632 0.14204 Alpha virt. eigenvalues -- 0.14388 0.14942 0.15249 0.16146 0.17421 Alpha virt. eigenvalues -- 0.17589 0.18208 0.19556 0.20334 0.20777 Alpha virt. eigenvalues -- 0.21174 0.21913 0.22967 0.23761 0.24716 Alpha virt. eigenvalues -- 0.25464 0.26354 0.27766 0.28765 0.29158 Alpha virt. eigenvalues -- 0.29831 0.30370 0.31728 0.33206 0.34119 Alpha virt. eigenvalues -- 0.34231 0.34833 0.35662 0.36653 0.38190 Alpha virt. eigenvalues -- 0.38768 0.39357 0.41725 0.42018 0.43337 Alpha virt. eigenvalues -- 0.44562 0.46481 0.46947 0.47239 0.48651 Alpha virt. eigenvalues -- 0.52121 0.53031 0.53793 0.54465 0.55787 Alpha virt. eigenvalues -- 0.56751 0.57599 0.59137 0.60142 0.61169 Alpha virt. eigenvalues -- 0.62005 0.62491 0.63764 0.64072 0.65543 Alpha virt. eigenvalues -- 0.66366 0.67398 0.67759 0.70178 0.71162 Alpha virt. eigenvalues -- 0.71511 0.72954 0.73688 0.74197 0.74971 Alpha virt. eigenvalues -- 0.75094 0.75297 0.77343 0.78792 0.81015 Alpha virt. eigenvalues -- 0.82266 0.84539 0.87341 0.89127 0.90678 Alpha virt. eigenvalues -- 0.91414 0.93574 0.95339 0.96944 1.01116 Alpha virt. eigenvalues -- 1.02407 1.04595 1.05716 1.07065 1.09971 Alpha virt. eigenvalues -- 1.12101 1.14524 1.17293 1.18959 1.20852 Alpha virt. eigenvalues -- 1.23236 1.23698 1.25504 1.27669 1.29221 Alpha virt. eigenvalues -- 1.30090 1.31253 1.31600 1.34036 1.38570 Alpha virt. eigenvalues -- 1.38851 1.39730 1.39970 1.41719 1.45625 Alpha virt. eigenvalues -- 1.47304 1.48601 1.49208 1.50219 1.52301 Alpha virt. eigenvalues -- 1.58021 1.66656 1.67351 1.69499 1.70860 Alpha virt. eigenvalues -- 1.72882 1.76227 1.79912 1.81851 1.83331 Alpha virt. eigenvalues -- 1.84406 1.85647 1.86242 1.88289 1.89879 Alpha virt. eigenvalues -- 1.92627 1.94732 1.96187 1.99013 2.01802 Alpha virt. eigenvalues -- 2.04204 2.07643 2.09450 2.13567 2.14764 Alpha virt. eigenvalues -- 2.16186 2.17674 2.21149 2.22196 2.23629 Alpha virt. eigenvalues -- 2.25209 2.26042 2.26548 2.28127 2.30199 Alpha virt. eigenvalues -- 2.32130 2.33035 2.35819 2.36215 2.37926 Alpha virt. eigenvalues -- 2.40344 2.41702 2.44544 2.44946 2.46959 Alpha virt. eigenvalues -- 2.52233 2.55808 2.56823 2.61373 2.64139 Alpha virt. eigenvalues -- 2.72538 2.74231 2.74748 2.77001 2.78270 Alpha virt. eigenvalues -- 2.80573 2.81570 2.82760 2.83648 2.85107 Alpha virt. eigenvalues -- 2.86455 2.89560 2.91844 2.99887 3.02744 Alpha virt. eigenvalues -- 3.11907 3.19977 3.21962 3.23083 3.25820 Alpha virt. eigenvalues -- 3.27515 3.28606 3.32017 3.34332 3.38615 Alpha virt. eigenvalues -- 3.38800 3.41045 3.44271 3.45013 3.45832 Alpha virt. eigenvalues -- 3.49117 3.51529 3.53069 3.55010 3.55899 Alpha virt. eigenvalues -- 3.56927 3.59733 3.61048 3.62668 3.63836 Alpha virt. eigenvalues -- 3.64857 3.66611 3.68704 3.74329 3.75838 Alpha virt. eigenvalues -- 3.79400 3.81478 3.86278 3.89818 3.92598 Alpha virt. eigenvalues -- 4.18841 4.19498 4.21249 4.22504 4.23404 Alpha virt. eigenvalues -- 4.27855 4.31303 4.39607 4.41742 4.42451 Alpha virt. eigenvalues -- 4.46141 5.98013 6.39875 6.43045 6.48921 Alpha virt. eigenvalues -- 9.10174 9.10441 9.22909 9.28037 9.46602 Alpha virt. eigenvalues -- 11.54146 11.68246 11.73782 23.84901 23.89965 Alpha virt. eigenvalues -- 23.96654 23.99076 24.01631 24.05160 66.89876 Alpha virt. eigenvalues -- 141.47676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565290 0.298123 0.093435 -0.119728 0.139679 -0.027217 2 Si 0.298123 11.496811 0.258447 -0.066452 -0.130921 -0.003156 3 C 0.093435 0.258447 5.711027 0.046230 -0.023465 0.011758 4 C -0.119728 -0.066452 0.046230 5.391773 0.110831 -0.037327 5 C 0.139679 -0.130921 -0.023465 0.110831 5.463390 0.412046 6 H -0.027217 -0.003156 0.011758 -0.037327 0.412046 0.606358 7 H -0.058358 0.025237 -0.015511 -0.032981 0.417772 -0.039848 8 H -0.000756 0.023612 -0.075687 0.468311 -0.076091 -0.008164 9 H 0.013363 0.002167 -0.018003 0.386662 -0.027396 -0.000982 10 H -0.010026 -0.016350 0.392839 -0.039909 0.015262 -0.000183 11 H -0.005453 -0.024307 0.394517 -0.029322 0.016763 -0.000181 12 F 0.034243 0.309177 0.027174 -0.020876 -0.021129 -0.000085 13 C -0.043217 0.288104 -0.028428 0.030096 -0.034164 -0.001342 14 C -0.019848 -0.043766 -0.016974 0.021300 0.033758 0.000584 15 H -0.002740 0.006687 -0.002662 -0.001680 -0.000425 0.000027 16 H 0.001402 -0.002522 0.000426 0.001063 -0.000644 -0.000002 17 H -0.002142 0.006465 0.000500 -0.004284 0.000595 0.000003 18 H -0.008905 -0.022881 -0.000602 -0.000511 0.000959 -0.000000 19 H 0.001387 -0.008409 -0.013221 -0.000733 -0.000762 0.000011 20 H 0.391025 -0.046003 -0.003154 0.014641 0.005644 -0.001843 21 H 0.397627 0.019603 -0.016381 0.021302 -0.085900 -0.011252 7 8 9 10 11 12 1 C -0.058358 -0.000756 0.013363 -0.010026 -0.005453 0.034243 2 Si 0.025237 0.023612 0.002167 -0.016350 -0.024307 0.309177 3 C -0.015511 -0.075687 -0.018003 0.392839 0.394517 0.027174 4 C -0.032981 0.468311 0.386662 -0.039909 -0.029322 -0.020876 5 C 0.417772 -0.076091 -0.027396 0.015262 0.016763 -0.021129 6 H -0.039848 -0.008164 -0.000982 -0.000183 -0.000181 -0.000085 7 H 0.592414 0.007936 -0.008183 0.000914 -0.000214 -0.000985 8 H 0.007936 0.599978 -0.039803 0.007394 -0.010849 -0.000139 9 H -0.008183 -0.039803 0.604621 -0.011704 -0.000567 -0.000025 10 H 0.000914 0.007394 -0.011704 0.561041 -0.030114 -0.002415 11 H -0.000214 -0.010849 -0.000567 -0.030114 0.572669 0.000765 12 F -0.000985 -0.000139 -0.000025 -0.002415 0.000765 9.230153 13 C 0.000000 -0.001024 -0.000655 -0.003031 0.007397 -0.063545 14 C -0.000450 -0.000192 -0.000061 0.003399 -0.006371 0.014921 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000007 0.000144 0.000031 -0.000000 0.000896 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000396 19 H 0.000005 0.000039 -0.000004 0.000087 0.000716 0.000984 20 H -0.008929 -0.000131 -0.000194 -0.000027 0.000028 -0.001225 21 H 0.007825 0.000597 -0.000094 -0.000172 -0.000107 0.000803 13 14 15 16 17 18 1 C -0.043217 -0.019848 -0.002740 0.001402 -0.002142 -0.008905 2 Si 0.288104 -0.043766 0.006687 -0.002522 0.006465 -0.022881 3 C -0.028428 -0.016974 -0.002662 0.000426 0.000500 -0.000602 4 C 0.030096 0.021300 -0.001680 0.001063 -0.004284 -0.000511 5 C -0.034164 0.033758 -0.000425 -0.000644 0.000595 0.000959 6 H -0.001342 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000000 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.001024 -0.000192 -0.000041 -0.000010 0.000144 0.000008 9 H -0.000655 -0.000061 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003031 0.003399 -0.000030 0.000002 -0.000000 -0.000050 11 H 0.007397 -0.006371 0.000118 -0.000101 0.000896 -0.000055 12 F -0.063545 0.014921 -0.000052 -0.000152 -0.000047 -0.000396 13 C 5.911159 -0.213627 -0.056903 -0.007547 -0.063265 0.408335 14 C -0.213627 5.462223 0.426730 0.384176 0.430403 -0.037742 15 H -0.056903 0.426730 0.575397 -0.031010 -0.034854 -0.005457 16 H -0.007547 0.384176 -0.031010 0.579769 -0.031268 -0.007491 17 H -0.063265 0.430403 -0.034854 -0.031268 0.573499 0.007670 18 H 0.408335 -0.037742 -0.005457 -0.007491 0.007670 0.572063 19 H 0.393681 -0.035609 0.007516 -0.008102 -0.004813 -0.031790 20 H -0.000851 0.004165 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006346 -0.009341 0.002341 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001387 0.391025 0.397627 2 Si -0.008409 -0.046003 0.019603 3 C -0.013221 -0.003154 -0.016381 4 C -0.000733 0.014641 0.021302 5 C -0.000762 0.005644 -0.085900 6 H 0.000011 -0.001843 -0.011252 7 H 0.000005 -0.008929 0.007825 8 H 0.000039 -0.000131 0.000597 9 H -0.000004 -0.000194 -0.000094 10 H 0.000087 -0.000027 -0.000172 11 H 0.000716 0.000028 -0.000107 12 F 0.000984 -0.001225 0.000803 13 C 0.393681 -0.000851 0.006346 14 C -0.035609 0.004165 -0.009341 15 H 0.007516 -0.000064 0.002341 16 H -0.008102 -0.000002 -0.000077 17 H -0.004813 -0.000017 0.000161 18 H -0.031790 0.000080 0.000773 19 H 0.570872 -0.000090 -0.000058 20 H -0.000090 0.559320 -0.031305 21 H -0.000058 -0.031305 0.581010 Mulliken charges: 1 1 C -0.637186 2 Si 1.630334 3 C -0.722264 4 C -0.138407 5 C -0.215802 6 H 0.100798 7 H 0.113333 8 H 0.104870 9 H 0.100820 10 H 0.133072 11 H 0.113774 12 F -0.507149 13 C -0.527521 14 C -0.397678 15 H 0.117098 16 H 0.122091 17 H 0.120317 18 H 0.125975 19 H 0.128291 20 H 0.118934 21 H 0.116299 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401953 2 Si 1.630334 3 C -0.475419 4 C 0.067283 5 C -0.001671 12 F -0.507149 13 C -0.273254 14 C -0.038172 APT charges: 1 1 C -0.291510 2 Si 1.589773 3 C -0.290865 4 C 0.115987 5 C 0.116827 6 H -0.057717 7 H -0.039585 8 H -0.043217 9 H -0.053746 10 H -0.015954 11 H -0.003467 12 F -0.713964 13 C -0.273551 14 C 0.085178 15 H -0.014354 16 H -0.033080 17 H -0.014720 18 H -0.021194 19 H -0.022272 20 H -0.010256 21 H -0.008313 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310079 2 Si 1.589773 3 C -0.310286 4 C 0.019023 5 C 0.019526 12 F -0.713964 13 C -0.317016 14 C 0.023024 Electronic spatial extent (au): = 1261.2965 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1643 Y= -1.9053 Z= 0.2169 Tot= 1.9247 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2277 YY= -63.3380 ZZ= -57.1617 XY= 0.9063 XZ= -0.1768 YZ= 0.5874 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6815 YY= -4.4289 ZZ= 1.7474 XY= 0.9063 XZ= -0.1768 YZ= 0.5874 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6255 YYY= 2.4919 ZZZ= -1.9438 XYY= 1.7613 XXY= 7.0946 XXZ= -1.6594 XZZ= -2.3364 YZZ= 6.5839 YYZ= 1.9339 XYZ= -1.0135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0707 YYYY= -477.3455 ZZZZ= -333.1492 XXXY= -3.1528 XXXZ= -3.1309 YYYX= -1.3555 YYYZ= 0.2422 ZZZX= 1.0029 ZZZY= -3.3527 XXYY= -232.4496 XXZZ= -211.0355 YYZZ= -123.8534 XXYZ= -2.3861 YYXZ= 1.2398 ZZXY= -1.2871 N-N= 4.865267302871D+02 E-N=-2.449355380148D+03 KE= 6.240340273943D+02 Exact polarizability: 102.753 -1.179 85.451 0.215 0.955 86.922 Approx polarizability: 131.175 -1.738 123.920 0.045 -0.090 124.111 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 0.000142303 -0.000449887 -0.000320256 2 14 0.000224046 0.001426459 0.000218723 3 6 -0.000224609 -0.000303314 -0.000272672 4 6 -0.000110025 0.000277134 0.000293286 5 6 -0.000071267 -0.000042065 0.000059940 6 1 0.000019796 -0.000004500 -0.000020406 7 1 -0.000036149 0.000022835 0.000034072 8 1 0.000037084 0.000009066 0.000042499 9 1 -0.000001377 0.000051217 0.000027582 10 1 0.000047564 0.000001701 0.000064637 11 1 0.000093239 -0.000006583 -0.000118058 12 9 -0.000055746 -0.000969953 0.000075681 13 6 -0.000012865 0.000031954 -0.000071948 14 6 -0.000019336 -0.000075802 -0.000049287 15 1 -0.000004716 0.000026846 0.000011938 16 1 -0.000005089 0.000012941 0.000019913 17 1 -0.000014105 -0.000047824 0.000016995 18 1 -0.000031724 -0.000054006 0.000014616 19 1 -0.000021607 0.000021695 0.000013715 20 1 0.000044967 0.000038640 -0.000114018 21 1 -0.000000385 0.000033446 0.000073047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426459 RMS 0.000248705 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 486.4998710000 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= 2.35D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000043 0.000039 -0.000008 Rot= 1.000000 0.000003 0.000000 -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) = -626.034458490 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 0.63112371D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.13D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.73 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 -- -66.10959 -24.64791 -10.17200 -10.17112 -10.17073 Alpha occ. eigenvalues -- -10.16096 -10.15286 -10.15265 -5.27956 -3.64036 Alpha occ. eigenvalues -- -3.63684 -3.63616 -1.16495 -0.80717 -0.76289 Alpha occ. eigenvalues -- -0.71176 -0.65116 -0.62390 -0.57021 -0.51308 Alpha occ. eigenvalues -- -0.47197 -0.46843 -0.45082 -0.43867 -0.43128 Alpha occ. eigenvalues -- -0.42226 -0.41152 -0.37837 -0.37623 -0.36809 Alpha occ. eigenvalues -- -0.35919 -0.35462 -0.34029 -0.33057 -0.28893 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00840 0.00791 0.01415 0.01736 0.02566 Alpha virt. eigenvalues -- 0.03854 0.04257 0.04939 0.05362 0.05670 Alpha virt. eigenvalues -- 0.06875 0.07182 0.07510 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09891 0.10221 0.10444 0.10895 0.12183 Alpha virt. eigenvalues -- 0.12246 0.12924 0.13104 0.13625 0.14209 Alpha virt. eigenvalues -- 0.14388 0.14939 0.15253 0.16149 0.17424 Alpha virt. eigenvalues -- 0.17597 0.18213 0.19562 0.20334 0.20782 Alpha virt. eigenvalues -- 0.21175 0.21909 0.22967 0.23758 0.24713 Alpha virt. eigenvalues -- 0.25444 0.26347 0.27750 0.28761 0.29154 Alpha virt. eigenvalues -- 0.29822 0.30352 0.31721 0.33201 0.34116 Alpha virt. eigenvalues -- 0.34233 0.34816 0.35668 0.36658 0.38195 Alpha virt. eigenvalues -- 0.38774 0.39364 0.41732 0.42026 0.43340 Alpha virt. eigenvalues -- 0.44568 0.46478 0.46946 0.47243 0.48657 Alpha virt. eigenvalues -- 0.52117 0.53037 0.53784 0.54474 0.55778 Alpha virt. eigenvalues -- 0.56751 0.57600 0.59134 0.60119 0.61169 Alpha virt. eigenvalues -- 0.62015 0.62488 0.63752 0.64066 0.65530 Alpha virt. eigenvalues -- 0.66378 0.67395 0.67771 0.70178 0.71164 Alpha virt. eigenvalues -- 0.71519 0.72956 0.73700 0.74224 0.74964 Alpha virt. eigenvalues -- 0.75099 0.75300 0.77355 0.78788 0.81009 Alpha virt. eigenvalues -- 0.82270 0.84543 0.87332 0.89127 0.90697 Alpha virt. eigenvalues -- 0.91386 0.93565 0.95343 0.96894 1.01095 Alpha virt. eigenvalues -- 1.02386 1.04574 1.05717 1.07058 1.09948 Alpha virt. eigenvalues -- 1.12103 1.14518 1.17291 1.18957 1.20842 Alpha virt. eigenvalues -- 1.23247 1.23714 1.25496 1.27663 1.29197 Alpha virt. eigenvalues -- 1.30081 1.31257 1.31609 1.33987 1.38534 Alpha virt. eigenvalues -- 1.38801 1.39695 1.39966 1.41711 1.45597 Alpha virt. eigenvalues -- 1.47299 1.48543 1.49172 1.50177 1.52297 Alpha virt. eigenvalues -- 1.58032 1.66660 1.67303 1.69516 1.70859 Alpha virt. eigenvalues -- 1.72904 1.76197 1.79944 1.81829 1.83322 Alpha virt. eigenvalues -- 1.84394 1.85619 1.86221 1.88215 1.89877 Alpha virt. eigenvalues -- 1.92607 1.94764 1.96211 1.99013 2.01755 Alpha virt. eigenvalues -- 2.04212 2.07636 2.09419 2.13561 2.14758 Alpha virt. eigenvalues -- 2.16224 2.17676 2.21102 2.22170 2.23648 Alpha virt. eigenvalues -- 2.25165 2.26018 2.26540 2.28141 2.30168 Alpha virt. eigenvalues -- 2.32129 2.33025 2.35835 2.36205 2.37934 Alpha virt. eigenvalues -- 2.40341 2.41748 2.44507 2.44931 2.46941 Alpha virt. eigenvalues -- 2.52228 2.55797 2.56812 2.61336 2.64117 Alpha virt. eigenvalues -- 2.72539 2.74233 2.74754 2.77022 2.78309 Alpha virt. eigenvalues -- 2.80506 2.81544 2.82764 2.83571 2.85115 Alpha virt. eigenvalues -- 2.86579 2.89626 2.91865 2.99920 3.02703 Alpha virt. eigenvalues -- 3.11896 3.19957 3.21894 3.23062 3.25820 Alpha virt. eigenvalues -- 3.27452 3.28632 3.31979 3.34233 3.38590 Alpha virt. eigenvalues -- 3.38830 3.41025 3.44262 3.45037 3.45778 Alpha virt. eigenvalues -- 3.49154 3.51602 3.53089 3.55046 3.55858 Alpha virt. eigenvalues -- 3.56966 3.59711 3.61048 3.62634 3.63850 Alpha virt. eigenvalues -- 3.64857 3.66563 3.68747 3.74350 3.75747 Alpha virt. eigenvalues -- 3.79418 3.81518 3.86309 3.89798 3.92605 Alpha virt. eigenvalues -- 4.18824 4.19480 4.21251 4.22517 4.23414 Alpha virt. eigenvalues -- 4.27835 4.31257 4.39456 4.41633 4.42229 Alpha virt. eigenvalues -- 4.45746 5.98001 6.39841 6.43009 6.48855 Alpha virt. eigenvalues -- 9.10144 9.10410 9.22905 9.28026 9.46772 Alpha virt. eigenvalues -- 11.54144 11.68309 11.73858 23.84789 23.89963 Alpha virt. eigenvalues -- 23.96565 23.99041 24.01626 24.05183 66.89886 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565532 0.297721 0.092846 -0.118969 0.139647 -0.027107 2 Si 0.297721 11.496083 0.258392 -0.067352 -0.129843 -0.003108 3 C 0.092846 0.258392 5.709083 0.047928 -0.023501 0.011677 4 C -0.118969 -0.067352 0.047928 5.389202 0.111664 -0.037267 5 C 0.139647 -0.129843 -0.023501 0.111664 5.461515 0.412064 6 H -0.027107 -0.003108 0.011677 -0.037267 0.412064 0.605907 7 H -0.058429 0.025284 -0.015496 -0.032949 0.417781 -0.039832 8 H -0.000718 0.023624 -0.075685 0.468134 -0.075954 -0.008079 9 H 0.013329 0.002228 -0.018019 0.386683 -0.027431 -0.000959 10 H -0.010067 -0.016147 0.392628 -0.039967 0.015213 -0.000181 11 H -0.005438 -0.024265 0.394751 -0.029262 0.016720 -0.000179 12 F 0.034430 0.308590 0.027434 -0.020897 -0.021054 -0.000085 13 C -0.042794 0.287315 -0.027372 0.029705 -0.033900 -0.001350 14 C -0.019933 -0.043434 -0.017586 0.021530 0.033606 0.000583 15 H -0.002748 0.006678 -0.002695 -0.001673 -0.000420 0.000026 16 H 0.001409 -0.002531 0.000435 0.001052 -0.000640 -0.000002 17 H -0.002157 0.006462 0.000541 -0.004267 0.000596 0.000003 18 H -0.008930 -0.022801 -0.000560 -0.000519 0.000969 -0.000000 19 H 0.001374 -0.008237 -0.013266 -0.000735 -0.000767 0.000010 20 H 0.390891 -0.046085 -0.003195 0.014715 0.005568 -0.001841 21 H 0.397449 0.019469 -0.016190 0.021211 -0.085540 -0.011162 7 8 9 10 11 12 1 C -0.058429 -0.000718 0.013329 -0.010067 -0.005438 0.034430 2 Si 0.025284 0.023624 0.002228 -0.016147 -0.024265 0.308590 3 C -0.015496 -0.075685 -0.018019 0.392628 0.394751 0.027434 4 C -0.032949 0.468134 0.386683 -0.039967 -0.029262 -0.020897 5 C 0.417781 -0.075954 -0.027431 0.015213 0.016720 -0.021054 6 H -0.039832 -0.008079 -0.000959 -0.000181 -0.000179 -0.000085 7 H 0.592431 0.007909 -0.008134 0.000916 -0.000210 -0.000999 8 H 0.007909 0.599798 -0.039785 0.007382 -0.010691 -0.000141 9 H -0.008134 -0.039785 0.604554 -0.011691 -0.000564 -0.000025 10 H 0.000916 0.007382 -0.011691 0.561328 -0.030139 -0.002443 11 H -0.000210 -0.010691 -0.000564 -0.030139 0.572345 0.000757 12 F -0.000999 -0.000141 -0.000025 -0.002443 0.000757 9.230929 13 C 0.000008 -0.000961 -0.000656 -0.003032 0.007349 -0.063496 14 C -0.000451 -0.000230 -0.000058 0.003402 -0.006287 0.014797 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000146 0.000031 -0.000000 0.000874 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000404 19 H 0.000005 0.000038 -0.000004 0.000088 0.000715 0.000986 20 H -0.008966 -0.000134 -0.000195 -0.000029 0.000028 -0.001217 21 H 0.007807 0.000591 -0.000094 -0.000171 -0.000106 0.000797 13 14 15 16 17 18 1 C -0.042794 -0.019933 -0.002748 0.001409 -0.002157 -0.008930 2 Si 0.287315 -0.043434 0.006678 -0.002531 0.006462 -0.022801 3 C -0.027372 -0.017586 -0.002695 0.000435 0.000541 -0.000560 4 C 0.029705 0.021530 -0.001673 0.001052 -0.004267 -0.000519 5 C -0.033900 0.033606 -0.000420 -0.000640 0.000596 0.000969 6 H -0.001350 0.000583 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000008 -0.000451 0.000005 0.000000 0.000007 0.000010 8 H -0.000961 -0.000230 -0.000040 -0.000009 0.000146 0.000008 9 H -0.000656 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003032 0.003402 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007349 -0.006287 0.000118 -0.000100 0.000874 -0.000055 12 F -0.063496 0.014797 -0.000052 -0.000153 -0.000047 -0.000404 13 C 5.910574 -0.212875 -0.056957 -0.007616 -0.063207 0.408228 14 C -0.212875 5.461655 0.426764 0.384218 0.430402 -0.037822 15 H -0.056957 0.426764 0.575537 -0.031035 -0.034847 -0.005482 16 H -0.007616 0.384218 -0.031035 0.579901 -0.031270 -0.007518 17 H -0.063207 0.430402 -0.034847 -0.031270 0.573404 0.007674 18 H 0.408228 -0.037822 -0.005482 -0.007518 0.007674 0.572402 19 H 0.393434 -0.035486 0.007522 -0.008103 -0.004788 -0.031828 20 H -0.000910 0.004190 -0.000064 -0.000002 -0.000017 0.000081 21 H 0.006401 -0.009361 0.002341 -0.000077 0.000162 0.000774 19 20 21 1 C 0.001374 0.390891 0.397449 2 Si -0.008237 -0.046085 0.019469 3 C -0.013266 -0.003195 -0.016190 4 C -0.000735 0.014715 0.021211 5 C -0.000767 0.005568 -0.085540 6 H 0.000010 -0.001841 -0.011162 7 H 0.000005 -0.008966 0.007807 8 H 0.000038 -0.000134 0.000591 9 H -0.000004 -0.000195 -0.000094 10 H 0.000088 -0.000029 -0.000171 11 H 0.000715 0.000028 -0.000106 12 F 0.000986 -0.001217 0.000797 13 C 0.393434 -0.000910 0.006401 14 C -0.035486 0.004190 -0.009361 15 H 0.007522 -0.000064 0.002341 16 H -0.008103 -0.000002 -0.000077 17 H -0.004788 -0.000017 0.000162 18 H -0.031828 0.000081 0.000774 19 H 0.571104 -0.000091 -0.000058 20 H -0.000091 0.559473 -0.031283 21 H -0.000058 -0.031283 0.580793 Mulliken charges: 1 1 C -0.637339 2 Si 1.631955 3 C -0.722151 4 C -0.137969 5 C -0.216293 6 H 0.100882 7 H 0.113303 8 H 0.104797 9 H 0.100785 10 H 0.132990 11 H 0.113639 12 F -0.507709 13 C -0.527888 14 C -0.397623 15 H 0.117054 16 H 0.122039 17 H 0.120300 18 H 0.125814 19 H 0.128085 20 H 0.119082 21 H 0.116248 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402009 2 Si 1.631955 3 C -0.475523 4 C 0.067613 5 C -0.002108 12 F -0.507709 13 C -0.273989 14 C -0.038230 APT charges: 1 1 C -0.291528 2 Si 1.590052 3 C -0.290822 4 C 0.116033 5 C 0.116840 6 H -0.057497 7 H -0.039607 8 H -0.043217 9 H -0.053913 10 H -0.016363 11 H -0.003341 12 F -0.713513 13 C -0.273386 14 C 0.085235 15 H -0.014435 16 H -0.033155 17 H -0.014719 18 H -0.021454 19 H -0.022466 20 H -0.010650 21 H -0.008096 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310273 2 Si 1.590052 3 C -0.310527 4 C 0.018903 5 C 0.019736 12 F -0.713513 13 C -0.317305 14 C 0.022927 Electronic spatial extent (au): = 1261.4830 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1620 Y= -1.8856 Z= 0.2207 Tot= 1.9054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2441 YY= -63.3013 ZZ= -57.1692 XY= 0.9011 XZ= -0.1714 YZ= 0.5831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6607 YY= -4.3964 ZZ= 1.7357 XY= 0.9011 XZ= -0.1714 YZ= 0.5831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5983 YYY= 2.6155 ZZZ= -1.9538 XYY= 1.7560 XXY= 7.1047 XXZ= -1.6303 XZZ= -2.3513 YZZ= 6.5673 YYZ= 1.9278 XYZ= -1.0191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4236 YYYY= -477.0162 ZZZZ= -333.4246 XXXY= -3.1699 XXXZ= -3.0760 YYYX= -1.3690 YYYZ= 0.2122 ZZZX= 0.9737 ZZZY= -3.3834 XXYY= -232.5112 XXZZ= -211.1306 YYZZ= -123.8692 XXYZ= -2.4263 YYXZ= 1.2518 ZZXY= -1.3093 N-N= 4.864998710000D+02 E-N=-2.449298155451D+03 KE= 6.240305484298D+02 Exact polarizability: 102.778 -1.188 85.452 0.218 0.965 86.968 Approx polarizability: 131.204 -1.759 123.921 0.057 -0.077 124.178 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 0.000334194 -0.000061501 -0.000170489 2 14 0.000107650 -0.000405528 -0.000083877 3 6 0.000441827 -0.000251448 0.000461561 4 6 -0.000292975 0.000681334 0.000335315 5 6 -0.000714867 -0.000113597 -0.000592693 6 1 -0.000085297 -0.000084912 -0.000097849 7 1 -0.000008305 -0.000031821 -0.000005384 8 1 -0.000014045 0.000050083 0.000018318 9 1 0.000005370 0.000067514 0.000071598 10 1 0.000011117 -0.000021358 0.000015989 11 1 0.000086770 -0.000081291 0.000056743 12 9 -0.000004574 0.000302255 -0.000000453 13 6 -0.000035342 0.000006440 0.000011588 14 6 -0.000012844 -0.000002966 0.000011886 15 1 0.000003806 -0.000005476 -0.000004573 16 1 0.000001536 -0.000013337 -0.000004976 17 1 0.000006060 0.000013327 -0.000005456 18 1 0.000008579 0.000013960 -0.000001359 19 1 0.000002213 -0.000001026 -0.000001922 20 1 0.000122509 -0.000045506 0.000006223 21 1 0.000036617 -0.000015147 -0.000020188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714867 RMS 0.000199441 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 486.6585549517 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= 2.33D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000043 -0.000039 0.000008 Rot= 1.000000 -0.000003 -0.000000 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) = -626.034458474 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 0.62832650D+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= 6.63D+01 1.75D+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= 4.46D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.16D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.67 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 -- -66.10970 -24.64773 -10.17147 -10.17077 -10.17059 Alpha occ. eigenvalues -- -10.16103 -10.15270 -10.15245 -5.27965 -3.64046 Alpha occ. eigenvalues -- -3.63693 -3.63626 -1.16456 -0.80823 -0.76295 Alpha occ. eigenvalues -- -0.71221 -0.65134 -0.62398 -0.56986 -0.51304 Alpha occ. eigenvalues -- -0.47235 -0.46878 -0.45087 -0.43872 -0.43136 Alpha occ. eigenvalues -- -0.42206 -0.41154 -0.37850 -0.37627 -0.36814 Alpha occ. eigenvalues -- -0.35924 -0.35481 -0.34047 -0.33032 -0.28897 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00844 0.00790 0.01414 0.01735 0.02551 Alpha virt. eigenvalues -- 0.03857 0.04261 0.04939 0.05360 0.05665 Alpha virt. eigenvalues -- 0.06874 0.07180 0.07507 0.08868 0.09006 Alpha virt. eigenvalues -- 0.09892 0.10224 0.10449 0.10900 0.12180 Alpha virt. eigenvalues -- 0.12253 0.12926 0.13107 0.13634 0.14210 Alpha virt. eigenvalues -- 0.14394 0.14942 0.15258 0.16142 0.17424 Alpha virt. eigenvalues -- 0.17595 0.18217 0.19569 0.20336 0.20774 Alpha virt. eigenvalues -- 0.21189 0.21922 0.22992 0.23773 0.24764 Alpha virt. eigenvalues -- 0.25482 0.26363 0.27805 0.28770 0.29166 Alpha virt. eigenvalues -- 0.29825 0.30403 0.31761 0.33210 0.34111 Alpha virt. eigenvalues -- 0.34244 0.34823 0.35663 0.36662 0.38200 Alpha virt. eigenvalues -- 0.38777 0.39367 0.41733 0.42019 0.43333 Alpha virt. eigenvalues -- 0.44565 0.46493 0.46956 0.47241 0.48666 Alpha virt. eigenvalues -- 0.52121 0.53042 0.53820 0.54473 0.55828 Alpha virt. eigenvalues -- 0.56768 0.57607 0.59138 0.60203 0.61165 Alpha virt. eigenvalues -- 0.62015 0.62502 0.63779 0.64074 0.65556 Alpha virt. eigenvalues -- 0.66364 0.67397 0.67784 0.70196 0.71192 Alpha virt. eigenvalues -- 0.71528 0.72973 0.73690 0.74205 0.74967 Alpha virt. eigenvalues -- 0.75103 0.75306 0.77348 0.78798 0.81032 Alpha virt. eigenvalues -- 0.82264 0.84574 0.87356 0.89123 0.90713 Alpha virt. eigenvalues -- 0.91401 0.93620 0.95349 0.97019 1.01160 Alpha virt. eigenvalues -- 1.02404 1.04576 1.05721 1.07096 1.10017 Alpha virt. eigenvalues -- 1.12136 1.14555 1.17275 1.18961 1.20870 Alpha virt. eigenvalues -- 1.23264 1.23728 1.25521 1.27686 1.29257 Alpha virt. eigenvalues -- 1.30130 1.31259 1.31628 1.34119 1.38634 Alpha virt. eigenvalues -- 1.38867 1.39786 1.40005 1.41730 1.45682 Alpha virt. eigenvalues -- 1.47311 1.48614 1.49207 1.50221 1.52308 Alpha virt. eigenvalues -- 1.58029 1.66663 1.67330 1.69518 1.70854 Alpha virt. eigenvalues -- 1.72891 1.76226 1.79931 1.81855 1.83342 Alpha virt. eigenvalues -- 1.84410 1.85654 1.86258 1.88396 1.89846 Alpha virt. eigenvalues -- 1.92645 1.94737 1.96202 1.99005 2.01794 Alpha virt. eigenvalues -- 2.04216 2.07640 2.09498 2.13581 2.14766 Alpha virt. eigenvalues -- 2.16223 2.17677 2.21167 2.22248 2.23676 Alpha virt. eigenvalues -- 2.25255 2.26078 2.26554 2.28119 2.30230 Alpha virt. eigenvalues -- 2.32155 2.33043 2.35856 2.36220 2.37931 Alpha virt. eigenvalues -- 2.40372 2.41709 2.44529 2.44944 2.46983 Alpha virt. eigenvalues -- 2.52272 2.55846 2.56895 2.61380 2.64128 Alpha virt. eigenvalues -- 2.72552 2.74235 2.74769 2.77030 2.78317 Alpha virt. eigenvalues -- 2.80697 2.81627 2.82775 2.83766 2.85142 Alpha virt. eigenvalues -- 2.86572 2.89650 2.91949 2.99979 3.02790 Alpha virt. eigenvalues -- 3.11939 3.20039 3.22075 3.23095 3.25862 Alpha virt. eigenvalues -- 3.27694 3.28630 3.32054 3.34520 3.38635 Alpha virt. eigenvalues -- 3.38829 3.41060 3.44260 3.45008 3.45840 Alpha virt. eigenvalues -- 3.49098 3.51495 3.53035 3.55013 3.55906 Alpha virt. eigenvalues -- 3.56938 3.59758 3.61101 3.62702 3.63838 Alpha virt. eigenvalues -- 3.64859 3.66644 3.68761 3.74368 3.75950 Alpha virt. eigenvalues -- 3.79438 3.81455 3.86293 3.89856 3.92655 Alpha virt. eigenvalues -- 4.18904 4.19523 4.21274 4.22516 4.23413 Alpha virt. eigenvalues -- 4.27940 4.31365 4.39848 4.41969 4.42690 Alpha virt. eigenvalues -- 4.46846 5.98025 6.39852 6.43022 6.48885 Alpha virt. eigenvalues -- 9.10154 9.10418 9.22898 9.28037 9.46695 Alpha virt. eigenvalues -- 11.54148 11.68298 11.73881 23.85111 23.89964 Alpha virt. eigenvalues -- 23.96778 23.99173 24.01647 24.05127 66.89878 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565979 0.298343 0.093314 -0.120300 0.138780 -0.027325 2 Si 0.298343 11.496561 0.258926 -0.067121 -0.130888 -0.003191 3 C 0.093314 0.258926 5.711312 0.044719 -0.023320 0.011793 4 C -0.120300 -0.067121 0.044719 5.396887 0.108350 -0.037510 5 C 0.138780 -0.130888 -0.023320 0.108350 5.467467 0.412213 6 H -0.027325 -0.003191 0.011793 -0.037510 0.412213 0.606810 7 H -0.058460 0.025337 -0.015609 -0.032916 0.417657 -0.039880 8 H -0.000839 0.023605 -0.075977 0.468691 -0.076340 -0.008290 9 H 0.013416 0.002168 -0.017979 0.386530 -0.027486 -0.001022 10 H -0.010184 -0.016241 0.392699 -0.040130 0.015433 -0.000185 11 H -0.005385 -0.024282 0.394999 -0.029473 0.016668 -0.000182 12 F 0.034467 0.308836 0.027507 -0.021101 -0.021130 -0.000086 13 C -0.042766 0.287488 -0.028025 0.030233 -0.034309 -0.001337 14 C -0.020159 -0.043433 -0.017423 0.021540 0.033822 0.000584 15 H -0.002718 0.006723 -0.002706 -0.001679 -0.000439 0.000027 16 H 0.001404 -0.002533 0.000430 0.001063 -0.000645 -0.000002 17 H -0.002148 0.006462 0.000552 -0.004298 0.000603 0.000003 18 H -0.008920 -0.022825 -0.000565 -0.000527 0.000971 -0.000000 19 H 0.001394 -0.008295 -0.013274 -0.000734 -0.000781 0.000011 20 H 0.391048 -0.045984 -0.003165 0.014585 0.005584 -0.001849 21 H 0.397728 0.019625 -0.016329 0.021462 -0.086106 -0.011312 7 8 9 10 11 12 1 C -0.058460 -0.000839 0.013416 -0.010184 -0.005385 0.034467 2 Si 0.025337 0.023605 0.002168 -0.016241 -0.024282 0.308836 3 C -0.015609 -0.075977 -0.017979 0.392699 0.394999 0.027507 4 C -0.032916 0.468691 0.386530 -0.040130 -0.029473 -0.021101 5 C 0.417657 -0.076340 -0.027486 0.015433 0.016668 -0.021130 6 H -0.039880 -0.008290 -0.001022 -0.000185 -0.000182 -0.000086 7 H 0.592795 0.007991 -0.008286 0.000929 -0.000214 -0.000989 8 H 0.007991 0.600332 -0.039850 0.007445 -0.010895 -0.000140 9 H -0.008286 -0.039850 0.605214 -0.011813 -0.000580 -0.000025 10 H 0.000929 0.007445 -0.011813 0.561474 -0.030167 -0.002427 11 H -0.000214 -0.010895 -0.000580 -0.030167 0.572620 0.000768 12 F -0.000989 -0.000140 -0.000025 -0.002427 0.000768 9.230531 13 C -0.000004 -0.001007 -0.000664 -0.003011 0.007323 -0.063628 14 C -0.000448 -0.000191 -0.000056 0.003389 -0.006302 0.014867 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000880 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000390 19 H 0.000005 0.000039 -0.000004 0.000088 0.000714 0.000988 20 H -0.009068 -0.000133 -0.000196 -0.000027 0.000028 -0.001225 21 H 0.007853 0.000603 -0.000095 -0.000172 -0.000106 0.000806 13 14 15 16 17 18 1 C -0.042766 -0.020159 -0.002718 0.001404 -0.002148 -0.008920 2 Si 0.287488 -0.043433 0.006723 -0.002533 0.006462 -0.022825 3 C -0.028025 -0.017423 -0.002706 0.000430 0.000552 -0.000565 4 C 0.030233 0.021540 -0.001679 0.001063 -0.004298 -0.000527 5 C -0.034309 0.033822 -0.000439 -0.000645 0.000603 0.000971 6 H -0.001337 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000004 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.001007 -0.000191 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000664 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003011 0.003389 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007323 -0.006302 0.000119 -0.000100 0.000880 -0.000055 12 F -0.063628 0.014867 -0.000052 -0.000153 -0.000047 -0.000390 13 C 5.910957 -0.213131 -0.056930 -0.007533 -0.063323 0.408144 14 C -0.213131 5.461596 0.426719 0.384158 0.430493 -0.037698 15 H -0.056930 0.426719 0.575491 -0.031019 -0.034849 -0.005473 16 H -0.007533 0.384158 -0.031019 0.579826 -0.031268 -0.007501 17 H -0.063323 0.430493 -0.034849 -0.031268 0.573427 0.007671 18 H 0.408144 -0.037698 -0.005473 -0.007501 0.007671 0.572269 19 H 0.393583 -0.035554 0.007517 -0.008095 -0.004791 -0.031811 20 H -0.000881 0.004159 -0.000063 -0.000002 -0.000017 0.000078 21 H 0.006308 -0.009319 0.002334 -0.000077 0.000160 0.000772 19 20 21 1 C 0.001394 0.391048 0.397728 2 Si -0.008295 -0.045984 0.019625 3 C -0.013274 -0.003165 -0.016329 4 C -0.000734 0.014585 0.021462 5 C -0.000781 0.005584 -0.086106 6 H 0.000011 -0.001849 -0.011312 7 H 0.000005 -0.009068 0.007853 8 H 0.000039 -0.000133 0.000603 9 H -0.000004 -0.000196 -0.000095 10 H 0.000088 -0.000027 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000988 -0.001225 0.000806 13 C 0.393583 -0.000881 0.006308 14 C -0.035554 0.004159 -0.009319 15 H 0.007517 -0.000063 0.002334 16 H -0.008095 -0.000002 -0.000077 17 H -0.004791 -0.000017 0.000160 18 H -0.031811 0.000078 0.000772 19 H 0.570996 -0.000090 -0.000058 20 H -0.000090 0.559683 -0.031320 21 H -0.000058 -0.031320 0.581058 Mulliken charges: 1 1 C -0.636667 2 Si 1.630718 3 C -0.721877 4 C -0.138270 5 C -0.216104 6 H 0.100732 7 H 0.113287 8 H 0.104854 9 H 0.100691 10 H 0.132979 11 H 0.113621 12 F -0.507378 13 C -0.527485 14 C -0.397612 15 H 0.117067 16 H 0.122056 17 H 0.120310 18 H 0.125884 19 H 0.128152 20 H 0.118854 21 H 0.116186 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401626 2 Si 1.630718 3 C -0.475276 4 C 0.067275 5 C -0.002085 12 F -0.507378 13 C -0.273449 14 C -0.038179 APT charges: 1 1 C -0.291335 2 Si 1.590034 3 C -0.290591 4 C 0.115973 5 C 0.116856 6 H -0.057800 7 H -0.039690 8 H -0.043319 9 H -0.054007 10 H -0.016283 11 H -0.003290 12 F -0.713726 13 C -0.273331 14 C 0.085171 15 H -0.014416 16 H -0.033116 17 H -0.014721 18 H -0.021396 19 H -0.022390 20 H -0.010439 21 H -0.008183 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309957 2 Si 1.590034 3 C -0.310164 4 C 0.018647 5 C 0.019366 12 F -0.713726 13 C -0.317117 14 C 0.022918 Electronic spatial extent (au): = 1260.8834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1611 Y= -1.8940 Z= 0.2186 Tot= 1.9134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2402 YY= -63.3134 ZZ= -57.1673 XY= 0.9061 XZ= -0.1746 YZ= 0.5834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6668 YY= -4.4064 ZZ= 1.7397 XY= 0.9061 XZ= -0.1746 YZ= 0.5834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6247 YYY= 2.5651 ZZZ= -1.9525 XYY= 1.7599 XXY= 7.1124 XXZ= -1.6474 XZZ= -2.3407 YZZ= 6.5672 YYZ= 1.9287 XYZ= -1.0128 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0669 YYYY= -477.0372 ZZZZ= -332.9066 XXXY= -3.1771 XXXZ= -3.1029 YYYX= -1.4227 YYYZ= 0.2639 ZZZX= 1.0167 ZZZY= -3.3116 XXYY= -232.4162 XXZZ= -211.0213 YYZZ= -123.7719 XXYZ= -2.3930 YYXZ= 1.2805 ZZXY= -1.2999 N-N= 4.866585549517D+02 E-N=-2.449625057938D+03 KE= 6.240444241822D+02 Exact polarizability: 102.722 -1.170 85.427 0.205 0.946 86.873 Approx polarizability: 131.122 -1.725 123.888 0.032 -0.106 124.029 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 -0.000335705 0.000060920 0.000174436 2 14 -0.000108092 0.000404504 0.000085582 3 6 -0.000446891 0.000256716 -0.000466246 4 6 0.000295350 -0.000686893 -0.000341647 5 6 0.000720320 0.000115579 0.000600545 6 1 0.000084964 0.000083235 0.000096315 7 1 0.000008108 0.000030110 0.000007336 8 1 0.000013948 -0.000049709 -0.000021594 9 1 -0.000005760 -0.000065424 -0.000073293 10 1 -0.000011408 0.000024987 -0.000014235 11 1 -0.000086487 0.000086120 -0.000057084 12 9 0.000004824 -0.000300707 0.000005296 13 6 0.000035404 -0.000006128 -0.000010357 14 6 0.000012687 0.000002779 -0.000013785 15 1 -0.000003765 0.000003565 0.000001960 16 1 -0.000001540 0.000013222 0.000002774 17 1 -0.000006196 -0.000011843 0.000002561 18 1 -0.000008434 -0.000015541 0.000003370 19 1 -0.000002253 0.000002877 0.000003681 20 1 -0.000122498 0.000040135 -0.000005005 21 1 -0.000036576 0.000011494 0.000019389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720320 RMS 0.000201146 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 486.5781594745 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000036 -0.000042 0.000041 Rot= 1.000000 -0.000004 0.000007 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) = -626.034458334 A.U. after 7 cycles NFock= 7 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 0.62667645D+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= 6.63D+01 1.75D+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= 4.45D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.06D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.79D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.08D-13 5.31D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.18D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10962 -24.64803 -10.17171 -10.17093 -10.17070 Alpha occ. eigenvalues -- -10.16093 -10.15286 -10.15248 -5.27959 -3.64039 Alpha occ. eigenvalues -- -3.63687 -3.63620 -1.16510 -0.80761 -0.76283 Alpha occ. eigenvalues -- -0.71195 -0.65121 -0.62387 -0.57004 -0.51319 Alpha occ. eigenvalues -- -0.47217 -0.46858 -0.45078 -0.43866 -0.43143 Alpha occ. eigenvalues -- -0.42236 -0.41163 -0.37837 -0.37617 -0.36821 Alpha occ. eigenvalues -- -0.35916 -0.35471 -0.34035 -0.33043 -0.28888 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00840 0.00792 0.01414 0.01736 0.02562 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04940 0.05363 0.05668 Alpha virt. eigenvalues -- 0.06877 0.07182 0.07511 0.08867 0.09006 Alpha virt. eigenvalues -- 0.09890 0.10224 0.10452 0.10895 0.12185 Alpha virt. eigenvalues -- 0.12251 0.12925 0.13106 0.13630 0.14213 Alpha virt. eigenvalues -- 0.14391 0.14944 0.15260 0.16147 0.17419 Alpha virt. eigenvalues -- 0.17602 0.18213 0.19557 0.20347 0.20776 Alpha virt. eigenvalues -- 0.21183 0.21921 0.22978 0.23781 0.24712 Alpha virt. eigenvalues -- 0.25457 0.26357 0.27778 0.28764 0.29152 Alpha virt. eigenvalues -- 0.29819 0.30383 0.31738 0.33213 0.34109 Alpha virt. eigenvalues -- 0.34232 0.34836 0.35658 0.36662 0.38193 Alpha virt. eigenvalues -- 0.38774 0.39369 0.41745 0.42022 0.43329 Alpha virt. eigenvalues -- 0.44574 0.46489 0.46942 0.47236 0.48668 Alpha virt. eigenvalues -- 0.52128 0.53040 0.53810 0.54479 0.55785 Alpha virt. eigenvalues -- 0.56762 0.57598 0.59127 0.60167 0.61170 Alpha virt. eigenvalues -- 0.62022 0.62501 0.63759 0.64072 0.65546 Alpha virt. eigenvalues -- 0.66370 0.67396 0.67782 0.70190 0.71179 Alpha virt. eigenvalues -- 0.71524 0.72973 0.73690 0.74217 0.74970 Alpha virt. eigenvalues -- 0.75108 0.75295 0.77362 0.78792 0.81012 Alpha virt. eigenvalues -- 0.82272 0.84557 0.87332 0.89139 0.90680 Alpha virt. eigenvalues -- 0.91379 0.93586 0.95370 0.96945 1.01125 Alpha virt. eigenvalues -- 1.02391 1.04569 1.05727 1.07095 1.09997 Alpha virt. eigenvalues -- 1.12085 1.14558 1.17281 1.18952 1.20873 Alpha virt. eigenvalues -- 1.23249 1.23716 1.25516 1.27675 1.29225 Alpha virt. eigenvalues -- 1.30091 1.31261 1.31601 1.34036 1.38590 Alpha virt. eigenvalues -- 1.38827 1.39752 1.39972 1.41705 1.45628 Alpha virt. eigenvalues -- 1.47302 1.48569 1.49178 1.50203 1.52297 Alpha virt. eigenvalues -- 1.58034 1.66665 1.67298 1.69526 1.70857 Alpha virt. eigenvalues -- 1.72915 1.76211 1.79908 1.81881 1.83285 Alpha virt. eigenvalues -- 1.84413 1.85608 1.86255 1.88293 1.89833 Alpha virt. eigenvalues -- 1.92625 1.94769 1.96224 1.98990 2.01770 Alpha virt. eigenvalues -- 2.04236 2.07599 2.09501 2.13556 2.14761 Alpha virt. eigenvalues -- 2.16213 2.17682 2.21125 2.22193 2.23674 Alpha virt. eigenvalues -- 2.25228 2.26048 2.26547 2.28121 2.30190 Alpha virt. eigenvalues -- 2.32137 2.33033 2.35857 2.36207 2.37935 Alpha virt. eigenvalues -- 2.40360 2.41706 2.44523 2.44939 2.46948 Alpha virt. eigenvalues -- 2.52226 2.55842 2.56811 2.61352 2.64133 Alpha virt. eigenvalues -- 2.72544 2.74268 2.74753 2.77007 2.78332 Alpha virt. eigenvalues -- 2.80620 2.81546 2.82763 2.83669 2.85126 Alpha virt. eigenvalues -- 2.86614 2.89657 2.91916 2.99980 3.02739 Alpha virt. eigenvalues -- 3.11896 3.20028 3.21985 3.23063 3.25805 Alpha virt. eigenvalues -- 3.27562 3.28649 3.32007 3.34361 3.38626 Alpha virt. eigenvalues -- 3.38849 3.41056 3.44265 3.45009 3.45819 Alpha virt. eigenvalues -- 3.49159 3.51500 3.53067 3.55021 3.55856 Alpha virt. eigenvalues -- 3.56983 3.59730 3.61090 3.62717 3.63900 Alpha virt. eigenvalues -- 3.64827 3.66609 3.68709 3.74323 3.75847 Alpha virt. eigenvalues -- 3.79440 3.81484 3.86305 3.89832 3.92640 Alpha virt. eigenvalues -- 4.18879 4.19480 4.21266 4.22522 4.23415 Alpha virt. eigenvalues -- 4.27890 4.31281 4.39600 4.41716 4.42508 Alpha virt. eigenvalues -- 4.46219 5.98013 6.39832 6.43000 6.48849 Alpha virt. eigenvalues -- 9.10136 9.10401 9.22898 9.28024 9.46786 Alpha virt. eigenvalues -- 11.54146 11.68310 11.73905 23.84923 23.89966 Alpha virt. eigenvalues -- 23.96681 23.99077 24.01636 24.05161 66.89879 Alpha virt. eigenvalues -- 141.47719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564367 0.297606 0.092863 -0.119675 0.141048 -0.027319 2 Si 0.297606 11.495795 0.258536 -0.066464 -0.130364 -0.003114 3 C 0.092863 0.258536 5.712109 0.044935 -0.023344 0.011803 4 C -0.119675 -0.066464 0.044935 5.393215 0.110613 -0.037410 5 C 0.141048 -0.130364 -0.023344 0.110613 5.461697 0.412054 6 H -0.027319 -0.003114 0.011803 -0.037410 0.412054 0.606487 7 H -0.058153 0.025230 -0.015371 -0.033065 0.417665 -0.039812 8 H -0.000897 0.023559 -0.076043 0.468420 -0.075931 -0.008263 9 H 0.013228 0.002160 -0.017853 0.386700 -0.027378 -0.000989 10 H -0.010138 -0.016311 0.392670 -0.040325 0.015484 -0.000185 11 H -0.005383 -0.024372 0.394753 -0.029173 0.016652 -0.000182 12 F 0.034426 0.308707 0.027622 -0.021105 -0.020979 -0.000085 13 C -0.042844 0.287013 -0.027871 0.030234 -0.034013 -0.001340 14 C -0.019989 -0.043176 -0.017332 0.021302 0.033617 0.000578 15 H -0.002696 0.006687 -0.002691 -0.001660 -0.000434 0.000027 16 H 0.001407 -0.002540 0.000428 0.001062 -0.000642 -0.000002 17 H -0.002177 0.006452 0.000545 -0.004293 0.000601 0.000003 18 H -0.008950 -0.022728 -0.000578 -0.000512 0.000954 -0.000000 19 H 0.001419 -0.008307 -0.013263 -0.000707 -0.000794 0.000011 20 H 0.391167 -0.045881 -0.003215 0.014634 0.005325 -0.001819 21 H 0.397526 0.019533 -0.016200 0.021268 -0.085501 -0.011233 7 8 9 10 11 12 1 C -0.058153 -0.000897 0.013228 -0.010138 -0.005383 0.034426 2 Si 0.025230 0.023559 0.002160 -0.016311 -0.024372 0.308707 3 C -0.015371 -0.076043 -0.017853 0.392670 0.394753 0.027622 4 C -0.033065 0.468420 0.386700 -0.040325 -0.029173 -0.021105 5 C 0.417665 -0.075931 -0.027378 0.015484 0.016652 -0.020979 6 H -0.039812 -0.008263 -0.000989 -0.000185 -0.000182 -0.000085 7 H 0.592371 0.007945 -0.008107 0.000922 -0.000213 -0.000991 8 H 0.007945 0.600286 -0.039857 0.007452 -0.010801 -0.000140 9 H -0.008107 -0.039857 0.604658 -0.011737 -0.000598 -0.000026 10 H 0.000922 0.007452 -0.011737 0.561422 -0.030126 -0.002414 11 H -0.000213 -0.010801 -0.000598 -0.030126 0.572471 0.000761 12 F -0.000991 -0.000140 -0.000026 -0.002414 0.000761 9.230880 13 C -0.000010 -0.001053 -0.000655 -0.003054 0.007373 -0.063655 14 C -0.000442 -0.000160 -0.000056 0.003400 -0.006310 0.014823 15 H 0.000005 -0.000042 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000393 19 H 0.000005 0.000038 -0.000004 0.000088 0.000713 0.000991 20 H -0.008997 -0.000132 -0.000193 -0.000029 0.000028 -0.001224 21 H 0.007781 0.000585 -0.000092 -0.000172 -0.000106 0.000798 13 14 15 16 17 18 1 C -0.042844 -0.019989 -0.002696 0.001407 -0.002177 -0.008950 2 Si 0.287013 -0.043176 0.006687 -0.002540 0.006452 -0.022728 3 C -0.027871 -0.017332 -0.002691 0.000428 0.000545 -0.000578 4 C 0.030234 0.021302 -0.001660 0.001062 -0.004293 -0.000512 5 C -0.034013 0.033617 -0.000434 -0.000642 0.000601 0.000954 6 H -0.001340 0.000578 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000010 -0.000442 0.000005 0.000000 0.000006 0.000010 8 H -0.001053 -0.000160 -0.000042 -0.000010 0.000145 0.000008 9 H -0.000655 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003054 0.003400 -0.000029 0.000002 0.000000 -0.000051 11 H 0.007373 -0.006310 0.000118 -0.000100 0.000879 -0.000055 12 F -0.063655 0.014823 -0.000052 -0.000153 -0.000047 -0.000393 13 C 5.911162 -0.213027 -0.056899 -0.007594 -0.063281 0.408059 14 C -0.213027 5.461452 0.426728 0.384210 0.430451 -0.037651 15 H -0.056899 0.426728 0.575474 -0.031027 -0.034849 -0.005455 16 H -0.007594 0.384210 -0.031027 0.579909 -0.031281 -0.007503 17 H -0.063281 0.430451 -0.034849 -0.031281 0.573496 0.007674 18 H 0.408059 -0.037651 -0.005455 -0.007503 0.007674 0.572398 19 H 0.393581 -0.035624 0.007520 -0.008118 -0.004808 -0.031837 20 H -0.000914 0.004170 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006343 -0.009271 0.002318 -0.000077 0.000161 0.000772 19 20 21 1 C 0.001419 0.391167 0.397526 2 Si -0.008307 -0.045881 0.019533 3 C -0.013263 -0.003215 -0.016200 4 C -0.000707 0.014634 0.021268 5 C -0.000794 0.005325 -0.085501 6 H 0.000011 -0.001819 -0.011233 7 H 0.000005 -0.008997 0.007781 8 H 0.000038 -0.000132 0.000585 9 H -0.000004 -0.000193 -0.000092 10 H 0.000088 -0.000029 -0.000172 11 H 0.000713 0.000028 -0.000106 12 F 0.000991 -0.001224 0.000798 13 C 0.393581 -0.000914 0.006343 14 C -0.035624 0.004170 -0.009271 15 H 0.007520 -0.000063 0.002318 16 H -0.008118 -0.000002 -0.000077 17 H -0.004808 -0.000017 0.000161 18 H -0.031837 0.000080 0.000772 19 H 0.571208 -0.000090 -0.000058 20 H -0.000090 0.559569 -0.031316 21 H -0.000058 -0.031316 0.580797 Mulliken charges: 1 1 C -0.636834 2 Si 1.631978 3 C -0.722504 4 C -0.137994 5 C -0.216331 6 H 0.100792 7 H 0.113219 8 H 0.104890 9 H 0.100763 10 H 0.133133 11 H 0.113670 12 F -0.507744 13 C -0.527554 14 C -0.397693 15 H 0.117021 16 H 0.122030 17 H 0.120310 18 H 0.125750 19 H 0.128035 20 H 0.118918 21 H 0.116143 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401773 2 Si 1.631978 3 C -0.475701 4 C 0.067659 5 C -0.002319 12 F -0.507744 13 C -0.273768 14 C -0.038332 APT charges: 1 1 C -0.291573 2 Si 1.590199 3 C -0.290594 4 C 0.115869 5 C 0.116998 6 H -0.057830 7 H -0.039658 8 H -0.043282 9 H -0.053782 10 H -0.016472 11 H -0.003348 12 F -0.713430 13 C -0.273320 14 C 0.085206 15 H -0.014427 16 H -0.033168 17 H -0.014767 18 H -0.021502 19 H -0.022549 20 H -0.010551 21 H -0.008018 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310142 2 Si 1.590199 3 C -0.310414 4 C 0.018804 5 C 0.019510 12 F -0.713430 13 C -0.317371 14 C 0.022844 Electronic spatial extent (au): = 1261.2135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1599 Y= -1.8844 Z= 0.2157 Tot= 1.9034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2532 YY= -63.2919 ZZ= -57.1702 XY= 0.8989 XZ= -0.1758 YZ= 0.5830 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6519 YY= -4.3868 ZZ= 1.7349 XY= 0.8989 XZ= -0.1758 YZ= 0.5830 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6092 YYY= 2.6387 ZZZ= -1.9656 XYY= 1.7720 XXY= 7.1066 XXZ= -1.6682 XZZ= -2.3510 YZZ= 6.5599 YYZ= 1.9271 XYZ= -1.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4083 YYYY= -476.9594 ZZZZ= -333.2135 XXXY= -3.1850 XXXZ= -3.1007 YYYX= -1.4190 YYYZ= 0.1792 ZZZX= 1.0100 ZZZY= -3.3683 XXYY= -232.4416 XXZZ= -211.1266 YYZZ= -123.8000 XXYZ= -2.3620 YYXZ= 1.2629 ZZXY= -1.3203 N-N= 4.865781594745D+02 E-N=-2.449458443607D+03 KE= 6.240369522568D+02 Exact polarizability: 102.756 -1.183 85.441 0.203 0.963 86.929 Approx polarizability: 131.165 -1.752 123.910 0.023 -0.077 124.116 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 0.000553609 0.000012168 -0.000547319 2 14 -0.000144083 -0.000602840 0.000369425 3 6 -0.000189421 0.000411474 -0.000465390 4 6 -0.000208034 -0.000128550 0.000574057 5 6 -0.000189537 -0.000234674 0.000438138 6 1 0.000069532 0.000103757 0.000068022 7 1 -0.000090738 -0.000010501 -0.000107744 8 1 0.000061744 -0.000074364 -0.000102790 9 1 0.000035792 0.000155231 0.000087758 10 1 0.000019363 -0.000015578 -0.000074793 11 1 -0.000015255 -0.000005111 -0.000004306 12 9 0.000042654 0.000365015 -0.000084569 13 6 -0.000009587 -0.000033538 -0.000046377 14 6 -0.000000663 0.000038447 -0.000073888 15 1 0.000013772 0.000054130 0.000009569 16 1 0.000003832 -0.000008450 0.000024980 17 1 0.000001952 -0.000033435 0.000018736 18 1 0.000000566 -0.000031083 0.000014459 19 1 0.000032093 0.000053987 0.000004079 20 1 0.000016068 -0.000017313 -0.000023464 21 1 -0.000003659 0.000001229 -0.000078586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602840 RMS 0.000198843 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 486.5800832196 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000036 0.000042 -0.000041 Rot= 1.000000 0.000004 -0.000007 -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) = -626.034458318 A.U. after 7 cycles NFock= 7 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 0.63269559D+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= 6.63D+01 1.75D+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= 4.46D+00 2.53D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.02D-13 5.19D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10966 -24.64762 -10.17176 -10.17080 -10.17078 Alpha occ. eigenvalues -- -10.16106 -10.15270 -10.15263 -5.27962 -3.64043 Alpha occ. eigenvalues -- -3.63690 -3.63622 -1.16442 -0.80779 -0.76301 Alpha occ. eigenvalues -- -0.71203 -0.65128 -0.62400 -0.57002 -0.51293 Alpha occ. eigenvalues -- -0.47214 -0.46863 -0.45092 -0.43872 -0.43121 Alpha occ. eigenvalues -- -0.42196 -0.41143 -0.37850 -0.37633 -0.36803 Alpha occ. eigenvalues -- -0.35927 -0.35472 -0.34041 -0.33046 -0.28903 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00844 0.00789 0.01414 0.01735 0.02555 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04938 0.05359 0.05668 Alpha virt. eigenvalues -- 0.06872 0.07180 0.07506 0.08870 0.09007 Alpha virt. eigenvalues -- 0.09894 0.10221 0.10441 0.10901 0.12178 Alpha virt. eigenvalues -- 0.12248 0.12925 0.13105 0.13629 0.14206 Alpha virt. eigenvalues -- 0.14391 0.14938 0.15251 0.16144 0.17429 Alpha virt. eigenvalues -- 0.17590 0.18217 0.19574 0.20323 0.20780 Alpha virt. eigenvalues -- 0.21181 0.21910 0.22981 0.23750 0.24764 Alpha virt. eigenvalues -- 0.25469 0.26352 0.27778 0.28767 0.29169 Alpha virt. eigenvalues -- 0.29827 0.30372 0.31744 0.33198 0.34115 Alpha virt. eigenvalues -- 0.34247 0.34803 0.35673 0.36657 0.38201 Alpha virt. eigenvalues -- 0.38778 0.39361 0.41720 0.42023 0.43345 Alpha virt. eigenvalues -- 0.44559 0.46482 0.46960 0.47248 0.48655 Alpha virt. eigenvalues -- 0.52110 0.53039 0.53793 0.54468 0.55820 Alpha virt. eigenvalues -- 0.56757 0.57608 0.59144 0.60155 0.61164 Alpha virt. eigenvalues -- 0.62009 0.62489 0.63772 0.64069 0.65540 Alpha virt. eigenvalues -- 0.66373 0.67395 0.67773 0.70185 0.71177 Alpha virt. eigenvalues -- 0.71522 0.72956 0.73700 0.74212 0.74959 Alpha virt. eigenvalues -- 0.75095 0.75311 0.77341 0.78794 0.81028 Alpha virt. eigenvalues -- 0.82262 0.84560 0.87355 0.89111 0.90729 Alpha virt. eigenvalues -- 0.91409 0.93598 0.95321 0.96969 1.01129 Alpha virt. eigenvalues -- 1.02400 1.04581 1.05711 1.07060 1.09968 Alpha virt. eigenvalues -- 1.12154 1.14514 1.17287 1.18966 1.20839 Alpha virt. eigenvalues -- 1.23262 1.23726 1.25501 1.27674 1.29229 Alpha virt. eigenvalues -- 1.30120 1.31256 1.31636 1.34070 1.38579 Alpha virt. eigenvalues -- 1.38840 1.39728 1.40000 1.41736 1.45651 Alpha virt. eigenvalues -- 1.47308 1.48587 1.49201 1.50194 1.52308 Alpha virt. eigenvalues -- 1.58026 1.66658 1.67335 1.69508 1.70856 Alpha virt. eigenvalues -- 1.72881 1.76211 1.79967 1.81804 1.83379 Alpha virt. eigenvalues -- 1.84390 1.85668 1.86223 1.88319 1.89889 Alpha virt. eigenvalues -- 1.92626 1.94731 1.96189 1.99028 2.01779 Alpha virt. eigenvalues -- 2.04193 2.07677 2.09415 2.13586 2.14764 Alpha virt. eigenvalues -- 2.16234 2.17671 2.21145 2.22225 2.23650 Alpha virt. eigenvalues -- 2.25191 2.26048 2.26546 2.28139 2.30208 Alpha virt. eigenvalues -- 2.32147 2.33035 2.35834 2.36218 2.37930 Alpha virt. eigenvalues -- 2.40352 2.41750 2.44514 2.44935 2.46976 Alpha virt. eigenvalues -- 2.52273 2.55800 2.56893 2.61364 2.64112 Alpha virt. eigenvalues -- 2.72548 2.74202 2.74770 2.77045 2.78295 Alpha virt. eigenvalues -- 2.80582 2.81629 2.82770 2.83670 2.85131 Alpha virt. eigenvalues -- 2.86538 2.89621 2.91896 2.99919 3.02755 Alpha virt. eigenvalues -- 3.11939 3.19968 3.21984 3.23091 3.25879 Alpha virt. eigenvalues -- 3.27581 3.28618 3.32027 3.34391 3.38590 Alpha virt. eigenvalues -- 3.38817 3.41030 3.44258 3.45035 3.45797 Alpha virt. eigenvalues -- 3.49092 3.51598 3.53057 3.55037 3.55909 Alpha virt. eigenvalues -- 3.56921 3.59740 3.61060 3.62619 3.63789 Alpha virt. eigenvalues -- 3.64893 3.66594 3.68798 3.74396 3.75850 Alpha virt. eigenvalues -- 3.79415 3.81491 3.86297 3.89822 3.92619 Alpha virt. eigenvalues -- 4.18849 4.19523 4.21259 4.22511 4.23411 Alpha virt. eigenvalues -- 4.27883 4.31340 4.39690 4.41916 4.42376 Alpha virt. eigenvalues -- 4.46389 5.98014 6.39860 6.43032 6.48891 Alpha virt. eigenvalues -- 9.10161 9.10427 9.22905 9.28039 9.46682 Alpha virt. eigenvalues -- 11.54146 11.68297 11.73834 23.84975 23.89962 Alpha virt. eigenvalues -- 23.96662 23.99139 24.01636 24.05147 66.89885 Alpha virt. eigenvalues -- 141.47695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567161 0.298459 0.093291 -0.119588 0.137361 -0.027112 2 Si 0.298459 11.496846 0.258783 -0.068007 -0.130362 -0.003186 3 C 0.093291 0.258783 5.708281 0.047728 -0.023487 0.011667 4 C -0.119588 -0.068007 0.047728 5.392835 0.109429 -0.037367 5 C 0.137361 -0.130362 -0.023487 0.109429 5.467283 0.412223 6 H -0.027112 -0.003186 0.011667 -0.037367 0.412223 0.606229 7 H -0.058738 0.025390 -0.015734 -0.032799 0.417770 -0.039900 8 H -0.000659 0.023670 -0.075622 0.468402 -0.076362 -0.008105 9 H 0.013519 0.002237 -0.018145 0.386511 -0.027543 -0.000991 10 H -0.010112 -0.016079 0.392657 -0.039770 0.015159 -0.000181 11 H -0.005440 -0.024174 0.394996 -0.029563 0.016739 -0.000179 12 F 0.034471 0.308721 0.027318 -0.020892 -0.021205 -0.000085 13 C -0.042713 0.287790 -0.027527 0.029700 -0.034194 -0.001347 14 C -0.020105 -0.043690 -0.017676 0.021767 0.033812 0.000589 15 H -0.002769 0.006715 -0.002710 -0.001692 -0.000426 0.000026 16 H 0.001407 -0.002525 0.000437 0.001053 -0.000643 -0.000002 17 H -0.002128 0.006472 0.000548 -0.004271 0.000598 0.000003 18 H -0.008900 -0.022898 -0.000547 -0.000534 0.000986 -0.000000 19 H 0.001349 -0.008225 -0.013276 -0.000762 -0.000754 0.000010 20 H 0.390772 -0.046187 -0.003146 0.014667 0.005826 -0.001871 21 H 0.397650 0.019561 -0.016317 0.021404 -0.086146 -0.011241 7 8 9 10 11 12 1 C -0.058738 -0.000659 0.013519 -0.010112 -0.005440 0.034471 2 Si 0.025390 0.023670 0.002237 -0.016079 -0.024174 0.308721 3 C -0.015734 -0.075622 -0.018145 0.392657 0.394996 0.027318 4 C -0.032799 0.468402 0.386511 -0.039770 -0.029563 -0.020892 5 C 0.417770 -0.076362 -0.027543 0.015159 0.016739 -0.021205 6 H -0.039900 -0.008105 -0.000991 -0.000181 -0.000179 -0.000085 7 H 0.592857 0.007956 -0.008313 0.000922 -0.000211 -0.000997 8 H 0.007956 0.599847 -0.039778 0.007375 -0.010784 -0.000141 9 H -0.008313 -0.039778 0.605109 -0.011766 -0.000546 -0.000024 10 H 0.000922 0.007375 -0.011766 0.561382 -0.030180 -0.002456 11 H -0.000211 -0.010784 -0.000546 -0.030180 0.572494 0.000764 12 F -0.000997 -0.000141 -0.000024 -0.002456 0.000764 9.230578 13 C 0.000014 -0.000915 -0.000665 -0.002988 0.007299 -0.063468 14 C -0.000457 -0.000262 -0.000059 0.003391 -0.006279 0.014841 15 H 0.000005 -0.000038 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000007 0.000145 0.000031 -0.000000 0.000875 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000401 19 H 0.000005 0.000038 -0.000004 0.000087 0.000715 0.000983 20 H -0.009037 -0.000135 -0.000198 -0.000027 0.000028 -0.001218 21 H 0.007879 0.000609 -0.000098 -0.000172 -0.000107 0.000805 13 14 15 16 17 18 1 C -0.042713 -0.020105 -0.002769 0.001407 -0.002128 -0.008900 2 Si 0.287790 -0.043690 0.006715 -0.002525 0.006472 -0.022898 3 C -0.027527 -0.017676 -0.002710 0.000437 0.000548 -0.000547 4 C 0.029700 0.021767 -0.001692 0.001053 -0.004271 -0.000534 5 C -0.034194 0.033812 -0.000426 -0.000643 0.000598 0.000986 6 H -0.001347 0.000589 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000014 -0.000457 0.000005 0.000000 0.000007 0.000010 8 H -0.000915 -0.000262 -0.000038 -0.000009 0.000145 0.000008 9 H -0.000665 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002988 0.003391 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007299 -0.006279 0.000118 -0.000101 0.000875 -0.000055 12 F -0.063468 0.014841 -0.000052 -0.000152 -0.000047 -0.000401 13 C 5.910365 -0.212976 -0.056989 -0.007555 -0.063248 0.408314 14 C -0.212976 5.461799 0.426754 0.384165 0.430443 -0.037870 15 H -0.056989 0.426754 0.575554 -0.031028 -0.034847 -0.005500 16 H -0.007555 0.384165 -0.031028 0.579818 -0.031257 -0.007515 17 H -0.063248 0.430443 -0.034847 -0.031257 0.573335 0.007671 18 H 0.408314 -0.037870 -0.005500 -0.007515 0.007671 0.572273 19 H 0.393437 -0.035416 0.007518 -0.008080 -0.004771 -0.031801 20 H -0.000878 0.004180 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006366 -0.009410 0.002357 -0.000077 0.000161 0.000774 19 20 21 1 C 0.001349 0.390772 0.397650 2 Si -0.008225 -0.046187 0.019561 3 C -0.013276 -0.003146 -0.016317 4 C -0.000762 0.014667 0.021404 5 C -0.000754 0.005826 -0.086146 6 H 0.000010 -0.001871 -0.011241 7 H 0.000005 -0.009037 0.007879 8 H 0.000038 -0.000135 0.000609 9 H -0.000004 -0.000198 -0.000098 10 H 0.000087 -0.000027 -0.000172 11 H 0.000715 0.000028 -0.000107 12 F 0.000983 -0.001218 0.000805 13 C 0.393437 -0.000878 0.006366 14 C -0.035416 0.004180 -0.009410 15 H 0.007518 -0.000064 0.002357 16 H -0.008080 -0.000002 -0.000077 17 H -0.004771 -0.000017 0.000161 18 H -0.031801 0.000079 0.000774 19 H 0.570892 -0.000091 -0.000057 20 H -0.000091 0.559587 -0.031287 21 H -0.000057 -0.031287 0.581055 Mulliken charges: 1 1 C -0.637174 2 Si 1.630690 3 C -0.721518 4 C -0.138251 5 C -0.216061 6 H 0.100821 7 H 0.113371 8 H 0.104760 9 H 0.100715 10 H 0.132837 11 H 0.113590 12 F -0.507342 13 C -0.527820 14 C -0.397541 15 H 0.117099 16 H 0.122066 17 H 0.120299 18 H 0.125948 19 H 0.128202 20 H 0.119019 21 H 0.116291 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401865 2 Si 1.630690 3 C -0.475092 4 C 0.067224 5 C -0.001869 12 F -0.507342 13 C -0.273671 14 C -0.038076 APT charges: 1 1 C -0.291287 2 Si 1.589889 3 C -0.290818 4 C 0.116136 5 C 0.116696 6 H -0.057466 7 H -0.039641 8 H -0.043255 9 H -0.054137 10 H -0.016175 11 H -0.003283 12 F -0.713808 13 C -0.273396 14 C 0.085200 15 H -0.014424 16 H -0.033102 17 H -0.014673 18 H -0.021348 19 H -0.022307 20 H -0.010539 21 H -0.008263 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310088 2 Si 1.589889 3 C -0.310277 4 C 0.018744 5 C 0.019590 12 F -0.713808 13 C -0.317050 14 C 0.023001 Electronic spatial extent (au): = 1261.1530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1633 Y= -1.8952 Z= 0.2236 Tot= 1.9154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2312 YY= -63.3228 ZZ= -57.1663 XY= 0.9083 XZ= -0.1703 YZ= 0.5836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6756 YY= -4.4160 ZZ= 1.7405 XY= 0.9083 XZ= -0.1703 YZ= 0.5836 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6143 YYY= 2.5420 ZZZ= -1.9407 XYY= 1.7437 XXY= 7.1106 XXZ= -1.6094 XZZ= -2.3410 YZZ= 6.5747 YYZ= 1.9294 XYZ= -1.0302 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0838 YYYY= -477.0945 ZZZZ= -333.1176 XXXY= -3.1616 XXXZ= -3.0779 YYYX= -1.3725 YYYZ= 0.2970 ZZZX= 0.9805 ZZZY= -3.3265 XXYY= -232.4861 XXZZ= -211.0257 YYZZ= -123.8411 XXYZ= -2.4572 YYXZ= 1.2694 ZZXY= -1.2889 N-N= 4.865800832196D+02 E-N=-2.449464348262D+03 KE= 6.240379620675D+02 Exact polarizability: 102.745 -1.176 85.439 0.220 0.948 86.913 Approx polarizability: 131.161 -1.733 123.899 0.066 -0.107 124.092 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 -0.000558593 -0.000012894 0.000551677 2 14 0.000144300 0.000600711 -0.000367760 3 6 0.000186547 -0.000406511 0.000463277 4 6 0.000212361 0.000122633 -0.000576388 5 6 0.000198311 0.000233518 -0.000438428 6 1 -0.000071524 -0.000103697 -0.000071491 7 1 0.000089348 0.000005777 0.000110801 8 1 -0.000059073 0.000079327 0.000098068 9 1 -0.000040547 -0.000152849 -0.000086920 10 1 -0.000019803 0.000018952 0.000076686 11 1 0.000015322 0.000009485 0.000003775 12 9 -0.000042409 -0.000362655 0.000089452 13 6 0.000009264 0.000034231 0.000047035 14 6 0.000000628 -0.000039132 0.000072184 15 1 -0.000013948 -0.000055948 -0.000012637 16 1 -0.000003673 0.000008386 -0.000027147 17 1 -0.000002147 0.000035060 -0.000021341 18 1 -0.000000380 0.000029477 -0.000012561 19 1 -0.000031825 -0.000052305 -0.000001746 20 1 -0.000016016 0.000013128 0.000025704 21 1 0.000003857 -0.000004692 0.000077761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600711 RMS 0.000199056 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 486.5714526632 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000075 -0.000039 -0.000014 Rot= 1.000000 -0.000011 0.000006 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) = -626.034457528 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 0.62970237D+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= 6.63D+01 1.75D+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= 4.46D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.06D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.74D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 5.18D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10963 -24.64783 -10.17170 -10.17085 -10.17074 Alpha occ. eigenvalues -- -10.16098 -10.15278 -10.15250 -5.27959 -3.64039 Alpha occ. eigenvalues -- -3.63687 -3.63620 -1.16477 -0.80767 -0.76291 Alpha occ. eigenvalues -- -0.71202 -0.65117 -0.62392 -0.56994 -0.51308 Alpha occ. eigenvalues -- -0.47223 -0.46862 -0.45084 -0.43872 -0.43125 Alpha occ. eigenvalues -- -0.42217 -0.41152 -0.37845 -0.37623 -0.36805 Alpha occ. eigenvalues -- -0.35920 -0.35467 -0.34026 -0.33061 -0.28888 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01734 0.02552 Alpha virt. eigenvalues -- 0.03857 0.04255 0.04939 0.05364 0.05669 Alpha virt. eigenvalues -- 0.06878 0.07182 0.07507 0.08869 0.09004 Alpha virt. eigenvalues -- 0.09891 0.10222 0.10446 0.10902 0.12183 Alpha virt. eigenvalues -- 0.12250 0.12924 0.13104 0.13632 0.14208 Alpha virt. eigenvalues -- 0.14397 0.14938 0.15253 0.16151 0.17420 Alpha virt. eigenvalues -- 0.17596 0.18212 0.19567 0.20350 0.20780 Alpha virt. eigenvalues -- 0.21163 0.21918 0.22982 0.23777 0.24725 Alpha virt. eigenvalues -- 0.25464 0.26370 0.27776 0.28772 0.29162 Alpha virt. eigenvalues -- 0.29847 0.30386 0.31749 0.33193 0.34118 Alpha virt. eigenvalues -- 0.34220 0.34815 0.35663 0.36663 0.38217 Alpha virt. eigenvalues -- 0.38776 0.39362 0.41736 0.42022 0.43331 Alpha virt. eigenvalues -- 0.44565 0.46488 0.46955 0.47255 0.48674 Alpha virt. eigenvalues -- 0.52117 0.53042 0.53788 0.54471 0.55790 Alpha virt. eigenvalues -- 0.56764 0.57611 0.59137 0.60143 0.61164 Alpha virt. eigenvalues -- 0.62013 0.62498 0.63778 0.64071 0.65552 Alpha virt. eigenvalues -- 0.66381 0.67395 0.67781 0.70188 0.71183 Alpha virt. eigenvalues -- 0.71525 0.72965 0.73692 0.74219 0.74970 Alpha virt. eigenvalues -- 0.75050 0.75284 0.77357 0.78778 0.81041 Alpha virt. eigenvalues -- 0.82273 0.84556 0.87301 0.89097 0.90704 Alpha virt. eigenvalues -- 0.91409 0.93654 0.95334 0.96980 1.01151 Alpha virt. eigenvalues -- 1.02390 1.04601 1.05724 1.07115 1.09972 Alpha virt. eigenvalues -- 1.12094 1.14497 1.17250 1.18952 1.20848 Alpha virt. eigenvalues -- 1.23253 1.23713 1.25510 1.27673 1.29219 Alpha virt. eigenvalues -- 1.30117 1.31269 1.31622 1.34056 1.38602 Alpha virt. eigenvalues -- 1.38845 1.39765 1.40007 1.41726 1.45668 Alpha virt. eigenvalues -- 1.47310 1.48571 1.49185 1.50204 1.52281 Alpha virt. eigenvalues -- 1.58020 1.66676 1.67328 1.69495 1.70890 Alpha virt. eigenvalues -- 1.72908 1.76213 1.80047 1.81832 1.83332 Alpha virt. eigenvalues -- 1.84401 1.85628 1.86217 1.88281 1.89839 Alpha virt. eigenvalues -- 1.92605 1.94807 1.96217 1.99001 2.01743 Alpha virt. eigenvalues -- 2.04172 2.07591 2.09448 2.13573 2.14753 Alpha virt. eigenvalues -- 2.16225 2.17674 2.21136 2.22239 2.23636 Alpha virt. eigenvalues -- 2.25205 2.26014 2.26526 2.28189 2.30186 Alpha virt. eigenvalues -- 2.32145 2.33036 2.35847 2.36199 2.37926 Alpha virt. eigenvalues -- 2.40366 2.41749 2.44572 2.44939 2.46963 Alpha virt. eigenvalues -- 2.52202 2.55812 2.56898 2.61343 2.64137 Alpha virt. eigenvalues -- 2.72552 2.74198 2.74734 2.77000 2.78333 Alpha virt. eigenvalues -- 2.80591 2.81563 2.82772 2.83660 2.85164 Alpha virt. eigenvalues -- 2.86594 2.89680 2.91882 2.99924 3.02794 Alpha virt. eigenvalues -- 3.11937 3.20008 3.21950 3.23078 3.25841 Alpha virt. eigenvalues -- 3.27483 3.28557 3.32024 3.34375 3.38617 Alpha virt. eigenvalues -- 3.38830 3.41067 3.44283 3.45005 3.45742 Alpha virt. eigenvalues -- 3.49112 3.51554 3.53075 3.55032 3.55896 Alpha virt. eigenvalues -- 3.56960 3.59746 3.61089 3.62673 3.63856 Alpha virt. eigenvalues -- 3.64894 3.66643 3.68762 3.74446 3.75902 Alpha virt. eigenvalues -- 3.79417 3.81400 3.86288 3.89788 3.92684 Alpha virt. eigenvalues -- 4.18822 4.19497 4.21287 4.22520 4.23416 Alpha virt. eigenvalues -- 4.27956 4.31388 4.39693 4.41832 4.42492 Alpha virt. eigenvalues -- 4.46255 5.97975 6.39848 6.43017 6.48867 Alpha virt. eigenvalues -- 9.10149 9.10415 9.22897 9.28034 9.46734 Alpha virt. eigenvalues -- 11.54150 11.68312 11.73876 23.84965 23.89971 Alpha virt. eigenvalues -- 23.96685 23.99081 24.01629 24.05137 66.89886 Alpha virt. eigenvalues -- 141.47676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564488 0.298705 0.093101 -0.119860 0.139293 -0.027566 2 Si 0.298705 11.496487 0.259408 -0.068450 -0.130527 -0.003075 3 C 0.093101 0.259408 5.707139 0.046820 -0.022964 0.011614 4 C -0.119860 -0.068450 0.046820 5.392482 0.111800 -0.037237 5 C 0.139293 -0.130527 -0.022964 0.111800 5.462617 0.412245 6 H -0.027566 -0.003075 0.011614 -0.037237 0.412245 0.606619 7 H -0.057869 0.025202 -0.015484 -0.032679 0.417315 -0.039834 8 H -0.000704 0.023559 -0.075446 0.468125 -0.075970 -0.008243 9 H 0.013340 0.002336 -0.018322 0.386461 -0.027313 -0.000965 10 H -0.010191 -0.015925 0.392826 -0.039961 0.015120 -0.000182 11 H -0.005469 -0.024215 0.394769 -0.029279 0.016641 -0.000181 12 F 0.034611 0.308531 0.027561 -0.021060 -0.021165 -0.000086 13 C -0.043124 0.287894 -0.027377 0.029671 -0.034294 -0.001341 14 C -0.020114 -0.043729 -0.017725 0.021963 0.033725 0.000576 15 H -0.002634 0.006613 -0.002643 -0.001700 -0.000420 0.000027 16 H 0.001396 -0.002504 0.000435 0.001050 -0.000642 -0.000002 17 H -0.002198 0.006498 0.000483 -0.004249 0.000598 0.000003 18 H -0.008973 -0.022747 -0.000590 -0.000525 0.000978 -0.000000 19 H 0.001422 -0.008387 -0.013216 -0.000742 -0.000771 0.000011 20 H 0.390673 -0.046057 -0.003241 0.014588 0.005956 -0.001826 21 H 0.398022 0.019496 -0.016310 0.021239 -0.085804 -0.011354 7 8 9 10 11 12 1 C -0.057869 -0.000704 0.013340 -0.010191 -0.005469 0.034611 2 Si 0.025202 0.023559 0.002336 -0.015925 -0.024215 0.308531 3 C -0.015484 -0.075446 -0.018322 0.392826 0.394769 0.027561 4 C -0.032679 0.468125 0.386461 -0.039961 -0.029279 -0.021060 5 C 0.417315 -0.075970 -0.027313 0.015120 0.016641 -0.021165 6 H -0.039834 -0.008243 -0.000965 -0.000182 -0.000181 -0.000086 7 H 0.592355 0.007907 -0.008263 0.000917 -0.000211 -0.000985 8 H 0.007907 0.599851 -0.039789 0.007406 -0.010750 -0.000141 9 H -0.008263 -0.039789 0.605255 -0.011879 -0.000541 -0.000025 10 H 0.000917 0.007406 -0.011879 0.561753 -0.030200 -0.002465 11 H -0.000211 -0.010750 -0.000541 -0.030200 0.572659 0.000766 12 F -0.000985 -0.000141 -0.000025 -0.002465 0.000766 9.230681 13 C 0.000016 -0.000919 -0.000664 -0.003014 0.007380 -0.063505 14 C -0.000449 -0.000242 -0.000061 0.003384 -0.006358 0.014803 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000885 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000408 19 H 0.000005 0.000038 -0.000004 0.000086 0.000710 0.000988 20 H -0.008995 -0.000133 -0.000196 -0.000026 0.000029 -0.001217 21 H 0.007808 0.000591 -0.000094 -0.000170 -0.000104 0.000796 13 14 15 16 17 18 1 C -0.043124 -0.020114 -0.002634 0.001396 -0.002198 -0.008973 2 Si 0.287894 -0.043729 0.006613 -0.002504 0.006498 -0.022747 3 C -0.027377 -0.017725 -0.002643 0.000435 0.000483 -0.000590 4 C 0.029671 0.021963 -0.001700 0.001050 -0.004249 -0.000525 5 C -0.034294 0.033725 -0.000420 -0.000642 0.000598 0.000978 6 H -0.001341 0.000576 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000016 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000919 -0.000242 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000664 -0.000061 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003014 0.003384 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007380 -0.006358 0.000118 -0.000100 0.000885 -0.000055 12 F -0.063505 0.014803 -0.000051 -0.000153 -0.000047 -0.000408 13 C 5.911231 -0.213267 -0.056984 -0.007530 -0.063271 0.408105 14 C -0.213267 5.461895 0.426843 0.384119 0.430419 -0.037718 15 H -0.056984 0.426843 0.575409 -0.031021 -0.034850 -0.005459 16 H -0.007530 0.384119 -0.031021 0.579901 -0.031278 -0.007505 17 H -0.063271 0.430419 -0.034850 -0.031278 0.573503 0.007676 18 H 0.408105 -0.037718 -0.005459 -0.007505 0.007676 0.572357 19 H 0.393504 -0.035502 0.007517 -0.008114 -0.004807 -0.031810 20 H -0.000906 0.004178 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006404 -0.009292 0.002302 -0.000077 0.000163 0.000770 19 20 21 1 C 0.001422 0.390673 0.398022 2 Si -0.008387 -0.046057 0.019496 3 C -0.013216 -0.003241 -0.016310 4 C -0.000742 0.014588 0.021239 5 C -0.000771 0.005956 -0.085804 6 H 0.000011 -0.001826 -0.011354 7 H 0.000005 -0.008995 0.007808 8 H 0.000038 -0.000133 0.000591 9 H -0.000004 -0.000196 -0.000094 10 H 0.000086 -0.000026 -0.000170 11 H 0.000710 0.000029 -0.000104 12 F 0.000988 -0.001217 0.000796 13 C 0.393504 -0.000906 0.006404 14 C -0.035502 0.004178 -0.009292 15 H 0.007517 -0.000064 0.002302 16 H -0.008114 -0.000002 -0.000077 17 H -0.004807 -0.000017 0.000163 18 H -0.031810 0.000080 0.000770 19 H 0.571078 -0.000091 -0.000059 20 H -0.000091 0.559631 -0.031322 21 H -0.000059 -0.031322 0.580864 Mulliken charges: 1 1 C -0.636348 2 Si 1.630886 3 C -0.720838 4 C -0.138456 5 C -0.216417 6 H 0.100798 7 H 0.113222 8 H 0.104758 9 H 0.100687 10 H 0.132601 11 H 0.113506 12 F -0.507429 13 C -0.528010 14 C -0.397449 15 H 0.117064 16 H 0.122035 17 H 0.120309 18 H 0.125847 19 H 0.128144 20 H 0.118959 21 H 0.116131 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401259 2 Si 1.630886 3 C -0.474731 4 C 0.066989 5 C -0.002397 12 F -0.507429 13 C -0.274019 14 C -0.038041 APT charges: 1 1 C -0.291514 2 Si 1.590194 3 C -0.290674 4 C 0.115962 5 C 0.116816 6 H -0.057791 7 H -0.039517 8 H -0.043137 9 H -0.054121 10 H -0.016213 11 H -0.003450 12 F -0.713648 13 C -0.273430 14 C 0.085248 15 H -0.014384 16 H -0.033146 17 H -0.014764 18 H -0.021440 19 H -0.022436 20 H -0.010652 21 H -0.007902 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310068 2 Si 1.590194 3 C -0.310337 4 C 0.018704 5 C 0.019508 12 F -0.713648 13 C -0.317305 14 C 0.022953 Electronic spatial extent (au): = 1261.2074 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1606 Y= -1.8898 Z= 0.2214 Tot= 1.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2423 YY= -63.3044 ZZ= -57.1682 XY= 0.9055 XZ= -0.1744 YZ= 0.5799 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6627 YY= -4.3994 ZZ= 1.7368 XY= 0.9055 XZ= -0.1744 YZ= 0.5799 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6264 YYY= 2.5841 ZZZ= -1.9511 XYY= 1.7564 XXY= 7.1371 XXZ= -1.6714 XZZ= -2.3480 YZZ= 6.5636 YYZ= 1.9592 XYZ= -1.0354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3144 YYYY= -476.9722 ZZZZ= -333.1829 XXXY= -3.0534 XXXZ= -3.1242 YYYX= -1.4315 YYYZ= 0.2178 ZZZX= 0.9695 ZZZY= -3.3811 XXYY= -232.4903 XXZZ= -211.0965 YYZZ= -123.8329 XXYZ= -2.4305 YYXZ= 1.2938 ZZXY= -1.3058 N-N= 4.865714526632D+02 E-N=-2.449447177310D+03 KE= 6.240376444828D+02 Exact polarizability: 102.749 -1.183 85.436 0.213 0.956 86.928 Approx polarizability: 131.159 -1.752 123.889 0.048 -0.089 124.117 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 0.000009705 0.000228032 -0.000017379 2 14 0.000062453 -0.000083514 -0.000158985 3 6 -0.000183785 -0.000081644 0.000060457 4 6 0.000506537 0.000280845 -0.000069075 5 6 -0.000016947 -0.000559342 0.000099247 6 1 0.000150182 0.000091256 -0.000012469 7 1 -0.000177798 0.000054949 -0.000030075 8 1 -0.000157266 0.000110232 0.000010082 9 1 0.000019942 -0.000179072 0.000022733 10 1 -0.000221300 0.000146617 0.000044365 11 1 0.000101353 -0.000084973 -0.000010949 12 9 0.000000698 0.000035352 0.000082718 13 6 -0.000008487 0.000014682 0.000027531 14 6 -0.000009520 -0.000019910 -0.000089507 15 1 0.000007399 0.000047089 0.000010455 16 1 0.000001166 -0.000004647 0.000028027 17 1 -0.000003449 -0.000043963 0.000018922 18 1 -0.000030196 -0.000034773 0.000008261 19 1 0.000032692 0.000040607 0.000000470 20 1 0.000137715 -0.000045536 0.000037112 21 1 -0.000221094 0.000087712 -0.000061941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559342 RMS 0.000134124 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 486.5866492191 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000075 0.000039 0.000014 Rot= 1.000000 0.000011 -0.000006 -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) = -626.034457511 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 0.62970502D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.46D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-13 5.37D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.18D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64782 -10.17177 -10.17087 -10.17076 Alpha occ. eigenvalues -- -10.16101 -10.15279 -10.15261 -5.27962 -3.64042 Alpha occ. eigenvalues -- -3.63690 -3.63622 -1.16475 -0.80772 -0.76292 Alpha occ. eigenvalues -- -0.71196 -0.65132 -0.62396 -0.57012 -0.51305 Alpha occ. eigenvalues -- -0.47209 -0.46858 -0.45086 -0.43866 -0.43140 Alpha occ. eigenvalues -- -0.42215 -0.41154 -0.37841 -0.37627 -0.36818 Alpha occ. eigenvalues -- -0.35923 -0.35477 -0.34050 -0.33027 -0.28903 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01414 0.01737 0.02566 Alpha virt. eigenvalues -- 0.03854 0.04263 0.04939 0.05358 0.05666 Alpha virt. eigenvalues -- 0.06871 0.07180 0.07510 0.08868 0.09009 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10446 0.10894 0.12180 Alpha virt. eigenvalues -- 0.12249 0.12926 0.13107 0.13627 0.14211 Alpha virt. eigenvalues -- 0.14385 0.14943 0.15257 0.16141 0.17428 Alpha virt. eigenvalues -- 0.17597 0.18218 0.19563 0.20320 0.20776 Alpha virt. eigenvalues -- 0.21201 0.21913 0.22976 0.23755 0.24752 Alpha virt. eigenvalues -- 0.25462 0.26340 0.27780 0.28759 0.29158 Alpha virt. eigenvalues -- 0.29800 0.30369 0.31733 0.33217 0.34109 Alpha virt. eigenvalues -- 0.34256 0.34826 0.35668 0.36657 0.38177 Alpha virt. eigenvalues -- 0.38776 0.39369 0.41729 0.42023 0.43343 Alpha virt. eigenvalues -- 0.44569 0.46482 0.46948 0.47229 0.48648 Alpha virt. eigenvalues -- 0.52121 0.53037 0.53816 0.54476 0.55815 Alpha virt. eigenvalues -- 0.56755 0.57595 0.59135 0.60178 0.61170 Alpha virt. eigenvalues -- 0.62017 0.62493 0.63753 0.64070 0.65535 Alpha virt. eigenvalues -- 0.66362 0.67397 0.67775 0.70186 0.71172 Alpha virt. eigenvalues -- 0.71522 0.72964 0.73698 0.74209 0.74960 Alpha virt. eigenvalues -- 0.75152 0.75321 0.77346 0.78808 0.80999 Alpha virt. eigenvalues -- 0.82260 0.84561 0.87388 0.89153 0.90706 Alpha virt. eigenvalues -- 0.91378 0.93531 0.95358 0.96933 1.01102 Alpha virt. eigenvalues -- 1.02401 1.04550 1.05715 1.07040 1.09993 Alpha virt. eigenvalues -- 1.12143 1.14577 1.17318 1.18967 1.20865 Alpha virt. eigenvalues -- 1.23258 1.23729 1.25507 1.27676 1.29234 Alpha virt. eigenvalues -- 1.30094 1.31246 1.31616 1.34050 1.38562 Alpha virt. eigenvalues -- 1.38823 1.39715 1.39967 1.41715 1.45611 Alpha virt. eigenvalues -- 1.47299 1.48584 1.49193 1.50193 1.52324 Alpha virt. eigenvalues -- 1.58041 1.66646 1.67306 1.69538 1.70821 Alpha virt. eigenvalues -- 1.72887 1.76207 1.79823 1.81851 1.83332 Alpha virt. eigenvalues -- 1.84405 1.85640 1.86266 1.88332 1.89884 Alpha virt. eigenvalues -- 1.92647 1.94693 1.96196 1.99019 2.01805 Alpha virt. eigenvalues -- 2.04256 2.07685 2.09468 2.13569 2.14772 Alpha virt. eigenvalues -- 2.16222 2.17679 2.21131 2.22179 2.23687 Alpha virt. eigenvalues -- 2.25214 2.26083 2.26567 2.28071 2.30212 Alpha virt. eigenvalues -- 2.32138 2.33032 2.35843 2.36225 2.37939 Alpha virt. eigenvalues -- 2.40345 2.41706 2.44459 2.44938 2.46961 Alpha virt. eigenvalues -- 2.52297 2.55818 2.56818 2.61370 2.64108 Alpha virt. eigenvalues -- 2.72540 2.74271 2.74790 2.77052 2.78296 Alpha virt. eigenvalues -- 2.80615 2.81610 2.82766 2.83674 2.85092 Alpha virt. eigenvalues -- 2.86559 2.89594 2.91930 2.99974 3.02699 Alpha virt. eigenvalues -- 3.11898 3.19987 3.22020 3.23077 3.25840 Alpha virt. eigenvalues -- 3.27654 3.28715 3.32008 3.34379 3.38607 Alpha virt. eigenvalues -- 3.38829 3.41019 3.44241 3.45039 3.45879 Alpha virt. eigenvalues -- 3.49140 3.51541 3.53049 3.55028 3.55871 Alpha virt. eigenvalues -- 3.56942 3.59725 3.61059 3.62660 3.63833 Alpha virt. eigenvalues -- 3.64828 3.66561 3.68744 3.74271 3.75794 Alpha virt. eigenvalues -- 3.79439 3.81575 3.86314 3.89866 3.92576 Alpha virt. eigenvalues -- 4.18902 4.19508 4.21238 4.22513 4.23410 Alpha virt. eigenvalues -- 4.27815 4.31230 4.39624 4.41797 4.42379 Alpha virt. eigenvalues -- 4.46343 5.98052 6.39845 6.43015 6.48874 Alpha virt. eigenvalues -- 9.10148 9.10413 9.22906 9.28029 9.46734 Alpha virt. eigenvalues -- 11.54142 11.68296 11.73862 23.84933 23.89956 Alpha virt. eigenvalues -- 23.96657 23.99131 24.01643 24.05170 66.89878 Alpha virt. eigenvalues -- 141.47738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567032 0.297364 0.093051 -0.119401 0.139122 -0.026866 2 Si 0.297364 11.496176 0.257904 -0.066029 -0.130207 -0.003221 3 C 0.093051 0.257904 5.713269 0.045840 -0.023860 0.011852 4 C -0.119401 -0.066029 0.045840 5.393587 0.108237 -0.037536 5 C 0.139122 -0.130207 -0.023860 0.108237 5.466362 0.412026 6 H -0.026866 -0.003221 0.011852 -0.037536 0.412026 0.606099 7 H -0.059022 0.025417 -0.015621 -0.033190 0.418123 -0.039878 8 H -0.000851 0.023669 -0.076220 0.468697 -0.076325 -0.008126 9 H 0.013405 0.002063 -0.017677 0.386747 -0.027604 -0.001015 10 H -0.010060 -0.016463 0.392490 -0.040131 0.015525 -0.000184 11 H -0.005354 -0.024332 0.394986 -0.029462 0.016748 -0.000180 12 F 0.034284 0.308903 0.027377 -0.020936 -0.021020 -0.000084 13 C -0.042432 0.286910 -0.028027 0.030265 -0.033914 -0.001346 14 C -0.019980 -0.043144 -0.017280 0.021106 0.033706 0.000590 15 H -0.002832 0.006789 -0.002759 -0.001652 -0.000439 0.000026 16 H 0.001418 -0.002560 0.000430 0.001065 -0.000643 -0.000002 17 H -0.002107 0.006426 0.000611 -0.004316 0.000601 0.000003 18 H -0.008877 -0.022879 -0.000534 -0.000521 0.000962 -0.000000 19 H 0.001346 -0.008144 -0.013324 -0.000727 -0.000777 0.000010 20 H 0.391268 -0.046012 -0.003119 0.014713 0.005192 -0.001863 21 H 0.397147 0.019600 -0.016209 0.021432 -0.085838 -0.011122 7 8 9 10 11 12 1 C -0.059022 -0.000851 0.013405 -0.010060 -0.005354 0.034284 2 Si 0.025417 0.023669 0.002063 -0.016463 -0.024332 0.308903 3 C -0.015621 -0.076220 -0.017677 0.392490 0.394986 0.027377 4 C -0.033190 0.468697 0.386747 -0.040131 -0.029462 -0.020936 5 C 0.418123 -0.076325 -0.027604 0.015525 0.016748 -0.021020 6 H -0.039878 -0.008126 -0.001015 -0.000184 -0.000180 -0.000084 7 H 0.592874 0.007994 -0.008156 0.000928 -0.000213 -0.001003 8 H 0.007994 0.600283 -0.039845 0.007421 -0.010834 -0.000140 9 H -0.008156 -0.039845 0.604514 -0.011626 -0.000603 -0.000025 10 H 0.000928 0.007421 -0.011626 0.561053 -0.030105 -0.002405 11 H -0.000213 -0.010834 -0.000603 -0.030105 0.572306 0.000759 12 F -0.001003 -0.000140 -0.000025 -0.002405 0.000759 9.230772 13 C -0.000012 -0.001049 -0.000656 -0.003028 0.007291 -0.063619 14 C -0.000450 -0.000179 -0.000054 0.003406 -0.006231 0.014860 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000146 0.000031 -0.000000 0.000868 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000385 19 H 0.000005 0.000039 -0.000004 0.000089 0.000718 0.000986 20 H -0.009039 -0.000134 -0.000195 -0.000029 0.000027 -0.001226 21 H 0.007852 0.000603 -0.000095 -0.000174 -0.000108 0.000807 13 14 15 16 17 18 1 C -0.042432 -0.019980 -0.002832 0.001418 -0.002107 -0.008877 2 Si 0.286910 -0.043144 0.006789 -0.002560 0.006426 -0.022879 3 C -0.028027 -0.017280 -0.002759 0.000430 0.000611 -0.000534 4 C 0.030265 0.021106 -0.001652 0.001065 -0.004316 -0.000521 5 C -0.033914 0.033706 -0.000439 -0.000643 0.000601 0.000962 6 H -0.001346 0.000590 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000012 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.001049 -0.000179 -0.000040 -0.000010 0.000146 0.000008 9 H -0.000656 -0.000054 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003028 0.003406 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007291 -0.006231 0.000119 -0.000100 0.000868 -0.000055 12 F -0.063619 0.014860 -0.000052 -0.000153 -0.000047 -0.000385 13 C 5.910305 -0.212740 -0.056904 -0.007618 -0.063258 0.408265 14 C -0.212740 5.461361 0.426639 0.384256 0.430475 -0.037802 15 H -0.056904 0.426639 0.575618 -0.031033 -0.034846 -0.005497 16 H -0.007618 0.384256 -0.031033 0.579826 -0.031260 -0.007513 17 H -0.063258 0.430475 -0.034846 -0.031260 0.573329 0.007669 18 H 0.408265 -0.037802 -0.005497 -0.007513 0.007669 0.572315 19 H 0.393514 -0.035538 0.007521 -0.008084 -0.004772 -0.031828 20 H -0.000886 0.004172 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006305 -0.009390 0.002372 -0.000078 0.000160 0.000776 19 20 21 1 C 0.001346 0.391268 0.397147 2 Si -0.008144 -0.046012 0.019600 3 C -0.013324 -0.003119 -0.016209 4 C -0.000727 0.014713 0.021432 5 C -0.000777 0.005192 -0.085838 6 H 0.000010 -0.001863 -0.011122 7 H 0.000005 -0.009039 0.007852 8 H 0.000039 -0.000134 0.000603 9 H -0.000004 -0.000195 -0.000095 10 H 0.000089 -0.000029 -0.000174 11 H 0.000718 0.000027 -0.000108 12 F 0.000986 -0.001226 0.000807 13 C 0.393514 -0.000886 0.006305 14 C -0.035538 0.004172 -0.009390 15 H 0.007521 -0.000063 0.002372 16 H -0.008084 -0.000002 -0.000078 17 H -0.004772 -0.000017 0.000160 18 H -0.031828 0.000080 0.000776 19 H 0.571022 -0.000090 -0.000057 20 H -0.000090 0.559526 -0.031279 21 H -0.000057 -0.031279 0.580991 Mulliken charges: 1 1 C -0.637656 2 Si 1.631769 3 C -0.723180 4 C -0.137788 5 C -0.215976 6 H 0.100815 7 H 0.113368 8 H 0.104892 9 H 0.100790 10 H 0.133370 11 H 0.113753 12 F -0.507652 13 C -0.527366 14 C -0.397783 15 H 0.117057 16 H 0.122060 17 H 0.120300 18 H 0.125851 19 H 0.128094 20 H 0.118977 21 H 0.116304 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402375 2 Si 1.631769 3 C -0.476056 4 C 0.067894 5 C -0.001793 12 F -0.507652 13 C -0.273421 14 C -0.038366 APT charges: 1 1 C -0.291345 2 Si 1.589895 3 C -0.290740 4 C 0.116041 5 C 0.116875 6 H -0.057504 7 H -0.039780 8 H -0.043400 9 H -0.053797 10 H -0.016435 11 H -0.003180 12 F -0.713590 13 C -0.273286 14 C 0.085157 15 H -0.014465 16 H -0.033124 17 H -0.014675 18 H -0.021410 19 H -0.022420 20 H -0.010436 21 H -0.008381 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310162 2 Si 1.589895 3 C -0.310354 4 C 0.018844 5 C 0.019591 12 F -0.713590 13 C -0.317116 14 C 0.022892 Electronic spatial extent (au): = 1261.1593 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1625 Y= -1.8899 Z= 0.2179 Tot= 1.9093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2421 YY= -63.3104 ZZ= -57.1685 XY= 0.9016 XZ= -0.1716 YZ= 0.5868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6649 YY= -4.4034 ZZ= 1.7385 XY= 0.9016 XZ= -0.1716 YZ= 0.5868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5968 YYY= 2.5966 ZZZ= -1.9553 XYY= 1.7593 XXY= 7.0799 XXZ= -1.6062 XZZ= -2.3442 YZZ= 6.5710 YYZ= 1.8974 XYZ= -0.9964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1767 YYYY= -477.0817 ZZZZ= -333.1497 XXXY= -3.2936 XXXZ= -3.0547 YYYX= -1.3602 YYYZ= 0.2583 ZZZX= 1.0212 ZZZY= -3.3134 XXYY= -232.4374 XXZZ= -211.0560 YYZZ= -123.8085 XXYZ= -2.3887 YYXZ= 1.2386 ZZXY= -1.3035 N-N= 4.865866492191D+02 E-N=-2.449475266469D+03 KE= 6.240372021726D+02 Exact polarizability: 102.752 -1.175 85.444 0.210 0.955 86.914 Approx polarizability: 131.168 -1.733 123.922 0.041 -0.094 124.091 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 -0.000012255 -0.000233534 0.000024061 2 14 -0.000062169 0.000083304 0.000160748 3 6 0.000185238 0.000089081 -0.000066534 4 6 -0.000504007 -0.000285359 0.000066384 5 6 0.000022570 0.000558944 -0.000097341 6 1 -0.000152478 -0.000090246 0.000007929 7 1 0.000176119 -0.000060299 0.000033261 8 1 0.000159947 -0.000105111 -0.000014913 9 1 -0.000024551 0.000181115 -0.000021308 10 1 0.000216999 -0.000148385 -0.000039470 11 1 -0.000100166 0.000091150 0.000011382 12 9 -0.000000644 -0.000034882 -0.000077727 13 6 0.000008396 -0.000014106 -0.000026489 14 6 0.000009447 0.000019367 0.000087678 15 1 -0.000007483 -0.000048934 -0.000013391 16 1 -0.000001050 0.000004589 -0.000030219 17 1 0.000003254 0.000045543 -0.000021552 18 1 0.000030401 0.000033168 -0.000006423 19 1 -0.000032621 -0.000038788 0.000001571 20 1 -0.000138402 0.000038964 -0.000036341 21 1 0.000223454 -0.000085583 0.000058694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558944 RMS 0.000134385 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 486.5787520371 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000003 0.000003 -0.000075 Rot= 1.000000 0.000006 -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) = -626.034457222 A.U. after 7 cycles NFock= 7 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 0.63168418D+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= 6.63D+01 1.75D+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= 4.46D+00 2.61D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.31D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.17D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64780 -10.17158 -10.17101 -10.17076 Alpha occ. eigenvalues -- -10.16101 -10.15289 -10.15245 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16472 -0.80770 -0.76294 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62395 -0.57003 -0.51304 Alpha occ. eigenvalues -- -0.47218 -0.46860 -0.45085 -0.43867 -0.43135 Alpha occ. eigenvalues -- -0.42216 -0.41149 -0.37841 -0.37623 -0.36820 Alpha occ. eigenvalues -- -0.35922 -0.35473 -0.34037 -0.33043 -0.28896 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00843 0.00790 0.01415 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03857 0.04256 0.04940 0.05360 0.05670 Alpha virt. eigenvalues -- 0.06871 0.07181 0.07509 0.08870 0.09006 Alpha virt. eigenvalues -- 0.09893 0.10224 0.10440 0.10904 0.12177 Alpha virt. eigenvalues -- 0.12249 0.12925 0.13108 0.13625 0.14207 Alpha virt. eigenvalues -- 0.14394 0.14941 0.15256 0.16146 0.17424 Alpha virt. eigenvalues -- 0.17594 0.18211 0.19572 0.20334 0.20782 Alpha virt. eigenvalues -- 0.21184 0.21910 0.22979 0.23761 0.24742 Alpha virt. eigenvalues -- 0.25455 0.26355 0.27788 0.28759 0.29155 Alpha virt. eigenvalues -- 0.29820 0.30401 0.31729 0.33201 0.34113 Alpha virt. eigenvalues -- 0.34243 0.34803 0.35672 0.36661 0.38199 Alpha virt. eigenvalues -- 0.38781 0.39364 0.41730 0.42023 0.43331 Alpha virt. eigenvalues -- 0.44565 0.46491 0.46956 0.47233 0.48658 Alpha virt. eigenvalues -- 0.52127 0.53036 0.53801 0.54473 0.55806 Alpha virt. eigenvalues -- 0.56754 0.57612 0.59147 0.60146 0.61160 Alpha virt. eigenvalues -- 0.62017 0.62487 0.63760 0.64076 0.65543 Alpha virt. eigenvalues -- 0.66370 0.67401 0.67781 0.70182 0.71167 Alpha virt. eigenvalues -- 0.71536 0.72942 0.73696 0.74235 0.74969 Alpha virt. eigenvalues -- 0.75102 0.75315 0.77345 0.78792 0.81021 Alpha virt. eigenvalues -- 0.82268 0.84557 0.87357 0.89108 0.90708 Alpha virt. eigenvalues -- 0.91401 0.93606 0.95327 0.96974 1.01084 Alpha virt. eigenvalues -- 1.02404 1.04580 1.05709 1.07090 1.09989 Alpha virt. eigenvalues -- 1.12120 1.14538 1.17280 1.18961 1.20834 Alpha virt. eigenvalues -- 1.23250 1.23731 1.25521 1.27668 1.29227 Alpha virt. eigenvalues -- 1.30105 1.31252 1.31627 1.34053 1.38581 Alpha virt. eigenvalues -- 1.38832 1.39747 1.39980 1.41711 1.45653 Alpha virt. eigenvalues -- 1.47300 1.48585 1.49185 1.50198 1.52304 Alpha virt. eigenvalues -- 1.58024 1.66650 1.67304 1.69525 1.70864 Alpha virt. eigenvalues -- 1.72896 1.76192 1.79980 1.81831 1.83353 Alpha virt. eigenvalues -- 1.84389 1.85669 1.86227 1.88277 1.89908 Alpha virt. eigenvalues -- 1.92602 1.94739 1.96195 1.99034 2.01785 Alpha virt. eigenvalues -- 2.04230 2.07591 2.09435 2.13577 2.14763 Alpha virt. eigenvalues -- 2.16227 2.17677 2.21131 2.22197 2.23707 Alpha virt. eigenvalues -- 2.25204 2.26034 2.26538 2.28131 2.30214 Alpha virt. eigenvalues -- 2.32145 2.33041 2.35829 2.36226 2.37932 Alpha virt. eigenvalues -- 2.40387 2.41766 2.44456 2.44924 2.46956 Alpha virt. eigenvalues -- 2.52295 2.55825 2.56837 2.61377 2.64113 Alpha virt. eigenvalues -- 2.72551 2.74234 2.74763 2.77023 2.78298 Alpha virt. eigenvalues -- 2.80628 2.81582 2.82772 2.83686 2.85114 Alpha virt. eigenvalues -- 2.86585 2.89609 2.91904 2.99948 3.02735 Alpha virt. eigenvalues -- 3.11928 3.20012 3.21990 3.23073 3.25809 Alpha virt. eigenvalues -- 3.27549 3.28649 3.32038 3.34371 3.38578 Alpha virt. eigenvalues -- 3.38842 3.41051 3.44202 3.45032 3.45837 Alpha virt. eigenvalues -- 3.49123 3.51518 3.53114 3.55025 3.55922 Alpha virt. eigenvalues -- 3.56972 3.59681 3.61098 3.62648 3.63878 Alpha virt. eigenvalues -- 3.64884 3.66579 3.68736 3.74391 3.75817 Alpha virt. eigenvalues -- 3.79452 3.81434 3.86298 3.89838 3.92623 Alpha virt. eigenvalues -- 4.18865 4.19492 4.21260 4.22514 4.23413 Alpha virt. eigenvalues -- 4.27868 4.31341 4.39622 4.41764 4.42539 Alpha virt. eigenvalues -- 4.46290 5.98015 6.39848 6.43019 6.48870 Alpha virt. eigenvalues -- 9.10150 9.10414 9.22903 9.28032 9.46727 Alpha virt. eigenvalues -- 11.54141 11.68301 11.73867 23.84938 23.89971 Alpha virt. eigenvalues -- 23.96681 23.99093 24.01643 24.05156 66.89883 Alpha virt. eigenvalues -- 141.47708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566048 0.297516 0.092983 -0.119516 0.139822 -0.026844 2 Si 0.297516 11.496841 0.259417 -0.068353 -0.129703 -0.003124 3 C 0.092983 0.259417 5.709403 0.046345 -0.023434 0.011623 4 C -0.119516 -0.068353 0.046345 5.394344 0.109717 -0.037376 5 C 0.139822 -0.129703 -0.023434 0.109717 5.463050 0.412077 6 H -0.026844 -0.003124 0.011623 -0.037376 0.412077 0.605821 7 H -0.058545 0.025305 -0.015576 -0.032854 0.417759 -0.039825 8 H -0.000834 0.023640 -0.075943 0.468634 -0.076260 -0.008139 9 H 0.013455 0.002245 -0.018183 0.386364 -0.027423 -0.000988 10 H -0.010090 -0.016051 0.392777 -0.040114 0.015108 -0.000183 11 H -0.005354 -0.024354 0.395232 -0.029759 0.016777 -0.000181 12 F 0.034275 0.308619 0.027546 -0.020932 -0.021032 -0.000084 13 C -0.042721 0.287631 -0.027499 0.029652 -0.034059 -0.001335 14 C -0.019870 -0.043698 -0.017828 0.021848 0.033587 0.000584 15 H -0.002783 0.006762 -0.002737 -0.001687 -0.000411 0.000026 16 H 0.001408 -0.002530 0.000436 0.001054 -0.000642 -0.000002 17 H -0.002127 0.006440 0.000592 -0.004288 0.000593 0.000003 18 H -0.008906 -0.022854 -0.000543 -0.000530 0.000972 -0.000000 19 H 0.001353 -0.008172 -0.013300 -0.000746 -0.000748 0.000010 20 H 0.390823 -0.046016 -0.003229 0.014645 0.005757 -0.001832 21 H 0.397198 0.019508 -0.016264 0.021422 -0.085513 -0.011078 7 8 9 10 11 12 1 C -0.058545 -0.000834 0.013455 -0.010090 -0.005354 0.034275 2 Si 0.025305 0.023640 0.002245 -0.016051 -0.024354 0.308619 3 C -0.015576 -0.075943 -0.018183 0.392777 0.395232 0.027546 4 C -0.032854 0.468634 0.386364 -0.040114 -0.029759 -0.020932 5 C 0.417759 -0.076260 -0.027423 0.015108 0.016777 -0.021032 6 H -0.039825 -0.008139 -0.000988 -0.000183 -0.000181 -0.000084 7 H 0.592556 0.007953 -0.008255 0.000934 -0.000214 -0.001001 8 H 0.007953 0.600148 -0.039839 0.007454 -0.010906 -0.000142 9 H -0.008255 -0.039839 0.605430 -0.011907 -0.000573 -0.000025 10 H 0.000934 0.007454 -0.011907 0.561774 -0.030236 -0.002449 11 H -0.000214 -0.010906 -0.000573 -0.030236 0.572722 0.000765 12 F -0.001001 -0.000142 -0.000025 -0.002449 0.000765 9.230702 13 C 0.000013 -0.000925 -0.000668 -0.002989 0.007302 -0.063493 14 C -0.000454 -0.000244 -0.000059 0.003381 -0.006263 0.014827 15 H 0.000005 -0.000038 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000869 -0.000047 18 H 0.000010 0.000008 0.000009 -0.000050 -0.000055 -0.000399 19 H 0.000005 0.000039 -0.000004 0.000087 0.000716 0.000988 20 H -0.008919 -0.000132 -0.000194 -0.000027 0.000028 -0.001208 21 H 0.007793 0.000594 -0.000095 -0.000172 -0.000107 0.000802 13 14 15 16 17 18 1 C -0.042721 -0.019870 -0.002783 0.001408 -0.002127 -0.008906 2 Si 0.287631 -0.043698 0.006762 -0.002530 0.006440 -0.022854 3 C -0.027499 -0.017828 -0.002737 0.000436 0.000592 -0.000543 4 C 0.029652 0.021848 -0.001687 0.001054 -0.004288 -0.000530 5 C -0.034059 0.033587 -0.000411 -0.000642 0.000593 0.000972 6 H -0.001335 0.000584 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000013 -0.000454 0.000005 0.000000 0.000006 0.000010 8 H -0.000925 -0.000244 -0.000038 -0.000009 0.000144 0.000008 9 H -0.000668 -0.000059 -0.000002 -0.000001 0.000031 0.000009 10 H -0.002989 0.003381 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007302 -0.006263 0.000119 -0.000100 0.000869 -0.000055 12 F -0.063493 0.014827 -0.000052 -0.000153 -0.000047 -0.000399 13 C 5.910518 -0.212981 -0.057041 -0.007554 -0.063212 0.408245 14 C -0.212981 5.461827 0.426766 0.384159 0.430435 -0.037793 15 H -0.057041 0.426766 0.575599 -0.031039 -0.034847 -0.005495 16 H -0.007554 0.384159 -0.031039 0.579857 -0.031254 -0.007518 17 H -0.063212 0.430435 -0.034847 -0.031254 0.573346 0.007669 18 H 0.408245 -0.037793 -0.005495 -0.007518 0.007669 0.572332 19 H 0.393376 -0.035473 0.007525 -0.008088 -0.004778 -0.031817 20 H -0.000910 0.004196 -0.000065 -0.000002 -0.000017 0.000081 21 H 0.006366 -0.009392 0.002360 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001353 0.390823 0.397198 2 Si -0.008172 -0.046016 0.019508 3 C -0.013300 -0.003229 -0.016264 4 C -0.000746 0.014645 0.021422 5 C -0.000748 0.005757 -0.085513 6 H 0.000010 -0.001832 -0.011078 7 H 0.000005 -0.008919 0.007793 8 H 0.000039 -0.000132 0.000594 9 H -0.000004 -0.000194 -0.000095 10 H 0.000087 -0.000027 -0.000172 11 H 0.000716 0.000028 -0.000107 12 F 0.000988 -0.001208 0.000802 13 C 0.393376 -0.000910 0.006366 14 C -0.035473 0.004196 -0.009392 15 H 0.007525 -0.000065 0.002360 16 H -0.008088 -0.000002 -0.000077 17 H -0.004778 -0.000017 0.000161 18 H -0.031817 0.000081 0.000773 19 H 0.571026 -0.000091 -0.000057 20 H -0.000091 0.559252 -0.031234 21 H -0.000057 -0.031234 0.580681 Mulliken charges: 1 1 C -0.637290 2 Si 1.630933 3 C -0.721819 4 C -0.137869 5 C -0.215995 6 H 0.100847 7 H 0.113304 8 H 0.104797 9 H 0.100684 10 H 0.132780 11 H 0.113573 12 F -0.507508 13 C -0.527716 14 C -0.397556 15 H 0.117065 16 H 0.122053 17 H 0.120282 18 H 0.125860 19 H 0.128148 20 H 0.119098 21 H 0.116331 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401862 2 Si 1.630933 3 C -0.475466 4 C 0.067612 5 C -0.001844 12 F -0.507508 13 C -0.273708 14 C -0.038156 APT charges: 1 1 C -0.291743 2 Si 1.589977 3 C -0.290332 4 C 0.115865 5 C 0.116965 6 H -0.057378 7 H -0.039634 8 H -0.043275 9 H -0.054217 10 H -0.016412 11 H -0.003330 12 F -0.713634 13 C -0.273356 14 C 0.085205 15 H -0.014462 16 H -0.033130 17 H -0.014679 18 H -0.021364 19 H -0.022464 20 H -0.010515 21 H -0.008087 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310345 2 Si 1.589977 3 C -0.310073 4 C 0.018372 5 C 0.019953 12 F -0.713634 13 C -0.317184 14 C 0.022934 Electronic spatial extent (au): = 1261.1813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1623 Y= -1.8906 Z= 0.2177 Tot= 1.9100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2392 YY= -63.3096 ZZ= -57.1694 XY= 0.9037 XZ= -0.1866 YZ= 0.5894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6668 YY= -4.4035 ZZ= 1.7367 XY= 0.9037 XZ= -0.1866 YZ= 0.5894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6023 YYY= 2.5831 ZZZ= -1.9772 XYY= 1.7471 XXY= 7.1098 XXZ= -1.6314 XZZ= -2.3487 YZZ= 6.5649 YYZ= 1.9230 XYZ= -1.0214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2322 YYYY= -476.9863 ZZZZ= -333.1682 XXXY= -3.1806 XXXZ= -2.9988 YYYX= -1.3933 YYYZ= 0.2378 ZZZX= 0.9746 ZZZY= -3.3411 XXYY= -232.4906 XXZZ= -211.0758 YYZZ= -123.8108 XXYZ= -2.4782 YYXZ= 1.3049 ZZXY= -1.3197 N-N= 4.865787520371D+02 E-N=-2.449460666134D+03 KE= 6.240374596777D+02 Exact polarizability: 102.758 -1.177 85.435 0.187 0.968 86.919 Approx polarizability: 131.176 -1.739 123.898 -0.001 -0.070 124.101 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 0.000476732 -0.000218944 -0.000169884 2 14 0.000048171 0.000065517 -0.000175544 3 6 -0.000469371 0.000249868 -0.000204283 4 6 0.000760530 -0.000430182 0.000110820 5 6 -0.000792756 0.000386564 0.000058237 6 1 -0.000188991 0.000003543 0.000098011 7 1 0.000015505 0.000002060 0.000101899 8 1 -0.000008926 0.000015438 0.000096004 9 1 0.000102117 -0.000140109 0.000101420 10 1 -0.000111994 0.000096908 0.000024733 11 1 -0.000142979 0.000118546 -0.000019174 12 9 -0.000008899 -0.000038571 0.000002059 13 6 0.000000009 0.000019538 -0.000086273 14 6 -0.000000231 -0.000018180 0.000098103 15 1 -0.000007693 -0.000053993 -0.000013573 16 1 -0.000001360 -0.000001329 -0.000030035 17 1 0.000003697 0.000044916 -0.000021783 18 1 0.000044415 0.000038005 -0.000005008 19 1 -0.000050165 -0.000038845 0.000004743 20 1 0.000190261 -0.000060229 0.000000094 21 1 0.000141930 -0.000040521 0.000029435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792756 RMS 0.000198492 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 486.5795447065 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000003 -0.000003 0.000075 Rot= 1.000000 -0.000006 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) = -626.034457241 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 0.62731900D+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= 6.63D+01 1.75D+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= 4.46D+00 2.53D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.22D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64784 -10.17189 -10.17074 -10.17070 Alpha occ. eigenvalues -- -10.16098 -10.15267 -10.15265 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16479 -0.80770 -0.76289 Alpha occ. eigenvalues -- -0.71199 -0.65124 -0.62393 -0.57003 -0.51309 Alpha occ. eigenvalues -- -0.47214 -0.46861 -0.45084 -0.43872 -0.43129 Alpha occ. eigenvalues -- -0.42216 -0.41157 -0.37845 -0.37627 -0.36804 Alpha occ. eigenvalues -- -0.35921 -0.35471 -0.34039 -0.33046 -0.28894 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01413 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03854 0.04262 0.04938 0.05363 0.05665 Alpha virt. eigenvalues -- 0.06878 0.07181 0.07508 0.08867 0.09007 Alpha virt. eigenvalues -- 0.09891 0.10221 0.10452 0.10892 0.12186 Alpha virt. eigenvalues -- 0.12249 0.12926 0.13103 0.13634 0.14212 Alpha virt. eigenvalues -- 0.14388 0.14941 0.15254 0.16145 0.17424 Alpha virt. eigenvalues -- 0.17598 0.18220 0.19559 0.20336 0.20774 Alpha virt. eigenvalues -- 0.21180 0.21922 0.22979 0.23771 0.24735 Alpha virt. eigenvalues -- 0.25471 0.26354 0.27767 0.28771 0.29165 Alpha virt. eigenvalues -- 0.29826 0.30354 0.31753 0.33209 0.34112 Alpha virt. eigenvalues -- 0.34235 0.34836 0.35658 0.36658 0.38195 Alpha virt. eigenvalues -- 0.38770 0.39367 0.41734 0.42022 0.43343 Alpha virt. eigenvalues -- 0.44568 0.46480 0.46945 0.47252 0.48665 Alpha virt. eigenvalues -- 0.52111 0.53043 0.53802 0.54474 0.55799 Alpha virt. eigenvalues -- 0.56764 0.57594 0.59124 0.60176 0.61174 Alpha virt. eigenvalues -- 0.62014 0.62503 0.63771 0.64065 0.65543 Alpha virt. eigenvalues -- 0.66372 0.67390 0.67775 0.70192 0.71189 Alpha virt. eigenvalues -- 0.71511 0.72987 0.73694 0.74194 0.74961 Alpha virt. eigenvalues -- 0.75100 0.75291 0.77358 0.78793 0.81018 Alpha virt. eigenvalues -- 0.82265 0.84560 0.87331 0.89141 0.90702 Alpha virt. eigenvalues -- 0.91387 0.93578 0.95365 0.96939 1.01170 Alpha virt. eigenvalues -- 1.02386 1.04569 1.05729 1.07065 1.09976 Alpha virt. eigenvalues -- 1.12119 1.14535 1.17287 1.18957 1.20879 Alpha virt. eigenvalues -- 1.23261 1.23710 1.25496 1.27681 1.29228 Alpha virt. eigenvalues -- 1.30107 1.31264 1.31611 1.34053 1.38587 Alpha virt. eigenvalues -- 1.38836 1.39735 1.39992 1.41730 1.45626 Alpha virt. eigenvalues -- 1.47309 1.48571 1.49193 1.50199 1.52300 Alpha virt. eigenvalues -- 1.58037 1.66670 1.67330 1.69508 1.70849 Alpha virt. eigenvalues -- 1.72899 1.76230 1.79895 1.81853 1.83310 Alpha virt. eigenvalues -- 1.84415 1.85606 1.86246 1.88341 1.89814 Alpha virt. eigenvalues -- 1.92650 1.94762 1.96218 1.98984 2.01762 Alpha virt. eigenvalues -- 2.04197 2.07684 2.09482 2.13565 2.14762 Alpha virt. eigenvalues -- 2.16220 2.17675 2.21137 2.22220 2.23616 Alpha virt. eigenvalues -- 2.25216 2.26061 2.26556 2.28130 2.30184 Alpha virt. eigenvalues -- 2.32139 2.33027 2.35862 2.36199 2.37934 Alpha virt. eigenvalues -- 2.40324 2.41690 2.44574 2.44956 2.46969 Alpha virt. eigenvalues -- 2.52204 2.55818 2.56869 2.61337 2.64132 Alpha virt. eigenvalues -- 2.72540 2.74234 2.74760 2.77030 2.78330 Alpha virt. eigenvalues -- 2.80577 2.81588 2.82767 2.83649 2.85143 Alpha virt. eigenvalues -- 2.86567 2.89668 2.91908 2.99949 3.02759 Alpha virt. eigenvalues -- 3.11906 3.19983 3.21979 3.23083 3.25874 Alpha virt. eigenvalues -- 3.27595 3.28613 3.31994 3.34382 3.38645 Alpha virt. eigenvalues -- 3.38818 3.41036 3.44321 3.45014 3.45782 Alpha virt. eigenvalues -- 3.49129 3.51578 3.53010 3.55034 3.55842 Alpha virt. eigenvalues -- 3.56931 3.59788 3.61051 3.62687 3.63808 Alpha virt. eigenvalues -- 3.64840 3.66625 3.68772 3.74323 3.75885 Alpha virt. eigenvalues -- 3.79403 3.81540 3.86304 3.89817 3.92638 Alpha virt. eigenvalues -- 4.18864 4.19509 4.21265 4.22519 4.23413 Alpha virt. eigenvalues -- 4.27904 4.31283 4.39656 4.41862 4.42344 Alpha virt. eigenvalues -- 4.46339 5.98012 6.39845 6.43013 6.48870 Alpha virt. eigenvalues -- 9.10147 9.10414 9.22900 9.28030 9.46741 Alpha virt. eigenvalues -- 11.54151 11.68306 11.73871 23.84959 23.89957 Alpha virt. eigenvalues -- 23.96665 23.99119 24.01629 24.05153 66.89881 Alpha virt. eigenvalues -- 141.47706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565478 0.298550 0.093180 -0.119754 0.138590 -0.027590 2 Si 0.298550 11.495816 0.257904 -0.066131 -0.131026 -0.003175 3 C 0.093180 0.257904 5.711001 0.046305 -0.023400 0.011846 4 C -0.119754 -0.066131 0.046305 5.391720 0.110332 -0.037398 5 C 0.138590 -0.131026 -0.023400 0.110332 5.465920 0.412199 6 H -0.027590 -0.003175 0.011846 -0.037398 0.412199 0.606896 7 H -0.058343 0.025316 -0.015529 -0.033013 0.417678 -0.039888 8 H -0.000722 0.023591 -0.075719 0.468188 -0.076034 -0.008229 9 H 0.013292 0.002153 -0.017814 0.386846 -0.027495 -0.000992 10 H -0.010161 -0.016337 0.392552 -0.039982 0.015535 -0.000183 11 H -0.005470 -0.024193 0.394518 -0.028979 0.016616 -0.000180 12 F 0.034623 0.308809 0.027393 -0.021065 -0.021152 -0.000086 13 C -0.042837 0.287169 -0.027899 0.030283 -0.034149 -0.001352 14 C -0.020223 -0.043171 -0.017182 0.021225 0.033841 0.000583 15 H -0.002683 0.006640 -0.002664 -0.001665 -0.000448 0.000027 16 H 0.001406 -0.002534 0.000430 0.001061 -0.000643 -0.000002 17 H -0.002178 0.006484 0.000501 -0.004277 0.000605 0.000003 18 H -0.008945 -0.022771 -0.000582 -0.000517 0.000968 -0.000000 19 H 0.001415 -0.008360 -0.013239 -0.000723 -0.000800 0.000011 20 H 0.391116 -0.046053 -0.003132 0.014658 0.005393 -0.001857 21 H 0.397980 0.019587 -0.016255 0.021248 -0.086132 -0.011398 7 8 9 10 11 12 1 C -0.058343 -0.000722 0.013292 -0.010161 -0.005470 0.034623 2 Si 0.025316 0.023591 0.002153 -0.016337 -0.024193 0.308809 3 C -0.015529 -0.075719 -0.017814 0.392552 0.394518 0.027393 4 C -0.033013 0.468188 0.386846 -0.039982 -0.028979 -0.021065 5 C 0.417678 -0.076034 -0.027495 0.015535 0.016616 -0.021152 6 H -0.039888 -0.008229 -0.000992 -0.000183 -0.000180 -0.000086 7 H 0.592670 0.007947 -0.008164 0.000910 -0.000209 -0.000987 8 H 0.007947 0.599983 -0.039795 0.007373 -0.010680 -0.000139 9 H -0.008164 -0.039795 0.604338 -0.011599 -0.000571 -0.000025 10 H 0.000910 0.007373 -0.011599 0.561027 -0.030070 -0.002421 11 H -0.000209 -0.010680 -0.000571 -0.030070 0.572244 0.000760 12 F -0.000987 -0.000139 -0.000025 -0.002421 0.000760 9.230756 13 C -0.000009 -0.001043 -0.000652 -0.003054 0.007369 -0.063632 14 C -0.000445 -0.000178 -0.000056 0.003409 -0.006326 0.014836 15 H 0.000005 -0.000042 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000145 0.000031 0.000000 0.000885 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000395 19 H 0.000005 0.000038 -0.000004 0.000088 0.000713 0.000986 20 H -0.009115 -0.000135 -0.000197 -0.000028 0.000028 -0.001234 21 H 0.007868 0.000600 -0.000094 -0.000172 -0.000105 0.000801 13 14 15 16 17 18 1 C -0.042837 -0.020223 -0.002683 0.001406 -0.002178 -0.008945 2 Si 0.287169 -0.043171 0.006640 -0.002534 0.006484 -0.022771 3 C -0.027899 -0.017182 -0.002664 0.000430 0.000501 -0.000582 4 C 0.030283 0.021225 -0.001665 0.001061 -0.004277 -0.000517 5 C -0.034149 0.033841 -0.000448 -0.000643 0.000605 0.000968 6 H -0.001352 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000009 -0.000445 0.000005 0.000000 0.000007 0.000010 8 H -0.001043 -0.000178 -0.000042 -0.000010 0.000145 0.000008 9 H -0.000652 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003054 0.003409 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007369 -0.006326 0.000118 -0.000100 0.000885 -0.000055 12 F -0.063632 0.014836 -0.000052 -0.000153 -0.000047 -0.000395 13 C 5.911019 -0.213025 -0.056847 -0.007595 -0.063317 0.408127 14 C -0.213025 5.461426 0.426717 0.384216 0.430459 -0.037728 15 H -0.056847 0.426717 0.575429 -0.031016 -0.034849 -0.005461 16 H -0.007595 0.384216 -0.031016 0.579870 -0.031284 -0.007501 17 H -0.063317 0.430459 -0.034849 -0.031284 0.573486 0.007676 18 H 0.408127 -0.037728 -0.005461 -0.007501 0.007676 0.572339 19 H 0.393641 -0.035568 0.007514 -0.008110 -0.004801 -0.031822 20 H -0.000882 0.004154 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006343 -0.009289 0.002314 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001415 0.391116 0.397980 2 Si -0.008360 -0.046053 0.019587 3 C -0.013239 -0.003132 -0.016255 4 C -0.000723 0.014658 0.021248 5 C -0.000800 0.005393 -0.086132 6 H 0.000011 -0.001857 -0.011398 7 H 0.000005 -0.009115 0.007868 8 H 0.000038 -0.000135 0.000600 9 H -0.000004 -0.000197 -0.000094 10 H 0.000088 -0.000028 -0.000172 11 H 0.000713 0.000028 -0.000105 12 F 0.000986 -0.001234 0.000801 13 C 0.393641 -0.000882 0.006343 14 C -0.035568 0.004154 -0.009289 15 H 0.007514 -0.000063 0.002314 16 H -0.008110 -0.000002 -0.000077 17 H -0.004801 -0.000017 0.000161 18 H -0.031822 0.000079 0.000773 19 H 0.571075 -0.000090 -0.000058 20 H -0.000090 0.559904 -0.031369 21 H -0.000058 -0.031369 0.581170 Mulliken charges: 1 1 C -0.636721 2 Si 1.631731 3 C -0.722214 4 C -0.138363 5 C -0.216397 6 H 0.100767 7 H 0.113285 8 H 0.104852 9 H 0.100794 10 H 0.133191 11 H 0.113688 12 F -0.507577 13 C -0.527658 14 C -0.397677 15 H 0.117056 16 H 0.122042 17 H 0.120328 18 H 0.125838 19 H 0.128090 20 H 0.118841 21 H 0.116104 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401776 2 Si 1.631731 3 C -0.475335 4 C 0.067283 5 C -0.002344 12 F -0.507577 13 C -0.273731 14 C -0.038251 APT charges: 1 1 C -0.291118 2 Si 1.590107 3 C -0.291082 4 C 0.116140 5 C 0.116731 6 H -0.057918 7 H -0.039663 8 H -0.043260 9 H -0.053702 10 H -0.016235 11 H -0.003301 12 F -0.713604 13 C -0.273360 14 C 0.085201 15 H -0.014389 16 H -0.033140 17 H -0.014761 18 H -0.021486 19 H -0.022392 20 H -0.010574 21 H -0.008193 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309885 2 Si 1.590107 3 C -0.310617 4 C 0.019178 5 C 0.019150 12 F -0.713604 13 C -0.317238 14 C 0.022910 Electronic spatial extent (au): = 1261.1852 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1609 Y= -1.8890 Z= 0.2216 Tot= 1.9087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2451 YY= -63.3052 ZZ= -57.1672 XY= 0.9035 XZ= -0.1594 YZ= 0.5772 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6607 YY= -4.3993 ZZ= 1.7386 XY= 0.9035 XZ= -0.1594 YZ= 0.5772 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6206 YYY= 2.5976 ZZZ= -1.9292 XYY= 1.7687 XXY= 7.1072 XXZ= -1.6463 XZZ= -2.3435 YZZ= 6.5697 YYZ= 1.9336 XYZ= -1.0106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2580 YYYY= -477.0673 ZZZZ= -333.1635 XXXY= -3.1667 XXXZ= -3.1801 YYYX= -1.3982 YYYZ= 0.2383 ZZZX= 1.0159 ZZZY= -3.3538 XXYY= -232.4368 XXZZ= -211.0765 YYZZ= -123.8303 XXYZ= -2.3411 YYXZ= 1.2275 ZZXY= -1.2894 N-N= 4.865795447065D+02 E-N=-2.449462244510D+03 KE= 6.240374722913D+02 Exact polarizability: 102.742 -1.182 85.444 0.236 0.943 86.923 Approx polarizability: 131.151 -1.746 123.912 0.090 -0.113 124.107 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 -0.000483261 0.000219217 0.000176761 2 14 -0.000048796 -0.000065328 0.000177218 3 6 0.000463662 -0.000243444 0.000198765 4 6 -0.000754230 0.000425891 -0.000107951 5 6 0.000801755 -0.000390114 -0.000061826 6 1 0.000188712 -0.000005006 -0.000101273 7 1 -0.000016228 -0.000004528 -0.000099618 8 1 0.000009535 -0.000013357 -0.000099753 9 1 -0.000103258 0.000142021 -0.000101396 10 1 0.000110956 -0.000093631 -0.000022375 11 1 0.000143492 -0.000113137 0.000019380 12 9 0.000009110 0.000039155 0.000002884 13 6 -0.000000285 -0.000018821 0.000087366 14 6 0.000000173 0.000017666 -0.000099948 15 1 0.000007607 0.000052122 0.000010666 16 1 0.000001474 0.000001243 0.000027840 17 1 -0.000003901 -0.000043335 0.000019139 18 1 -0.000044198 -0.000039687 0.000006754 19 1 0.000050293 0.000040591 -0.000002581 20 1 -0.000190836 0.000054615 0.000000880 21 1 -0.000141776 0.000037865 -0.000030934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801755 RMS 0.000198552 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 486.5982066941 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000109 -0.000021 0.000026 Rot= 1.000000 0.000004 -0.000002 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) = -626.034456873 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 0.62986398D+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= 6.63D+01 1.75D+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= 4.46D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.21D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.13D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10968 -24.64778 -10.17177 -10.17086 -10.17051 Alpha occ. eigenvalues -- -10.16084 -10.15277 -10.15260 -5.27963 -3.64044 Alpha occ. eigenvalues -- -3.63691 -3.63624 -1.16469 -0.80775 -0.76332 Alpha occ. eigenvalues -- -0.71204 -0.65122 -0.62364 -0.57006 -0.51308 Alpha occ. eigenvalues -- -0.47220 -0.46865 -0.45100 -0.43884 -0.43132 Alpha occ. eigenvalues -- -0.42210 -0.41153 -0.37841 -0.37634 -0.36815 Alpha occ. eigenvalues -- -0.35899 -0.35478 -0.34037 -0.33048 -0.28886 Alpha occ. eigenvalues -- -0.28351 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01419 0.01734 0.02554 Alpha virt. eigenvalues -- 0.03856 0.04257 0.04939 0.05359 0.05667 Alpha virt. eigenvalues -- 0.06870 0.07179 0.07510 0.08871 0.09005 Alpha virt. eigenvalues -- 0.09894 0.10224 0.10443 0.10892 0.12184 Alpha virt. eigenvalues -- 0.12252 0.12932 0.13103 0.13629 0.14216 Alpha virt. eigenvalues -- 0.14391 0.14935 0.15261 0.16146 0.17422 Alpha virt. eigenvalues -- 0.17601 0.18213 0.19572 0.20341 0.20783 Alpha virt. eigenvalues -- 0.21177 0.21915 0.22992 0.23780 0.24736 Alpha virt. eigenvalues -- 0.25462 0.26362 0.27780 0.28775 0.29178 Alpha virt. eigenvalues -- 0.29830 0.30379 0.31747 0.33209 0.34116 Alpha virt. eigenvalues -- 0.34240 0.34817 0.35662 0.36665 0.38202 Alpha virt. eigenvalues -- 0.38772 0.39363 0.41732 0.42032 0.43332 Alpha virt. eigenvalues -- 0.44567 0.46480 0.46949 0.47236 0.48654 Alpha virt. eigenvalues -- 0.52119 0.53077 0.53792 0.54517 0.55802 Alpha virt. eigenvalues -- 0.56780 0.57597 0.59139 0.60163 0.61167 Alpha virt. eigenvalues -- 0.62022 0.62497 0.63763 0.64071 0.65516 Alpha virt. eigenvalues -- 0.66371 0.67388 0.67769 0.70180 0.71175 Alpha virt. eigenvalues -- 0.71529 0.72953 0.73693 0.74214 0.74964 Alpha virt. eigenvalues -- 0.75100 0.75303 0.77347 0.78813 0.81031 Alpha virt. eigenvalues -- 0.82277 0.84560 0.87338 0.89108 0.90723 Alpha virt. eigenvalues -- 0.91390 0.93598 0.95343 0.96962 1.01134 Alpha virt. eigenvalues -- 1.02409 1.04578 1.05747 1.07081 1.09986 Alpha virt. eigenvalues -- 1.12109 1.14538 1.17276 1.18978 1.20861 Alpha virt. eigenvalues -- 1.23264 1.23749 1.25520 1.27687 1.29235 Alpha virt. eigenvalues -- 1.30124 1.31282 1.31641 1.34067 1.38601 Alpha virt. eigenvalues -- 1.38837 1.39741 1.40000 1.41719 1.45637 Alpha virt. eigenvalues -- 1.47295 1.48589 1.49198 1.50208 1.52306 Alpha virt. eigenvalues -- 1.58026 1.66660 1.67337 1.69523 1.70884 Alpha virt. eigenvalues -- 1.73041 1.76129 1.79940 1.81820 1.83306 Alpha virt. eigenvalues -- 1.84408 1.85603 1.86231 1.88302 1.89885 Alpha virt. eigenvalues -- 1.92594 1.94750 1.96308 1.98983 2.01790 Alpha virt. eigenvalues -- 2.04144 2.07651 2.09461 2.13575 2.14783 Alpha virt. eigenvalues -- 2.16254 2.17711 2.21115 2.22213 2.23662 Alpha virt. eigenvalues -- 2.25223 2.26051 2.26538 2.28130 2.30208 Alpha virt. eigenvalues -- 2.32188 2.32996 2.35850 2.36203 2.37959 Alpha virt. eigenvalues -- 2.40371 2.41729 2.44506 2.44965 2.46943 Alpha virt. eigenvalues -- 2.52260 2.55850 2.56877 2.61379 2.64115 Alpha virt. eigenvalues -- 2.72498 2.74240 2.74763 2.77035 2.78350 Alpha virt. eigenvalues -- 2.80602 2.81597 2.82777 2.83658 2.85160 Alpha virt. eigenvalues -- 2.86555 2.89633 2.91898 2.99944 3.02760 Alpha virt. eigenvalues -- 3.12027 3.20067 3.22041 3.23159 3.25938 Alpha virt. eigenvalues -- 3.27576 3.28638 3.32044 3.34349 3.38465 Alpha virt. eigenvalues -- 3.38869 3.41001 3.44226 3.45010 3.45795 Alpha virt. eigenvalues -- 3.49190 3.51561 3.53050 3.55068 3.55885 Alpha virt. eigenvalues -- 3.56968 3.59759 3.61087 3.62673 3.63832 Alpha virt. eigenvalues -- 3.64839 3.66574 3.68778 3.74371 3.75843 Alpha virt. eigenvalues -- 3.79432 3.81504 3.86357 3.89826 3.92645 Alpha virt. eigenvalues -- 4.18888 4.19562 4.21276 4.22541 4.23403 Alpha virt. eigenvalues -- 4.27888 4.31312 4.39848 4.41994 4.42670 Alpha virt. eigenvalues -- 4.46309 5.97999 6.39850 6.43016 6.48869 Alpha virt. eigenvalues -- 9.10153 9.10416 9.22908 9.28029 9.46728 Alpha virt. eigenvalues -- 11.54147 11.68307 11.73869 23.84955 23.90124 Alpha virt. eigenvalues -- 23.96682 23.99099 24.01594 24.05154 66.89882 Alpha virt. eigenvalues -- 141.47693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565655 0.298215 0.092890 -0.119608 0.138903 -0.027234 2 Si 0.298215 11.496229 0.258863 -0.067422 -0.130566 -0.003148 3 C 0.092890 0.258863 5.711254 0.045788 -0.023541 0.011762 4 C -0.119608 -0.067422 0.045788 5.393094 0.110459 -0.037441 5 C 0.138903 -0.130566 -0.023541 0.110459 5.464869 0.412137 6 H -0.027234 -0.003148 0.011762 -0.037441 0.412137 0.606415 7 H -0.058381 0.025329 -0.015536 -0.032918 0.417615 -0.039850 8 H -0.000764 0.023646 -0.075801 0.468335 -0.076112 -0.008185 9 H 0.013357 0.002168 -0.017893 0.386519 -0.027418 -0.000989 10 H -0.010133 -0.016169 0.392633 -0.040080 0.015352 -0.000183 11 H -0.005436 -0.024357 0.394702 -0.029209 0.016714 -0.000180 12 F 0.034458 0.308838 0.027389 -0.020961 -0.021134 -0.000085 13 C -0.042775 0.287162 -0.027854 0.030038 -0.034072 -0.001349 14 C -0.020169 -0.043849 -0.017536 0.021520 0.033947 0.000585 15 H -0.002747 0.006632 -0.002714 -0.001687 -0.000402 0.000027 16 H 0.001412 -0.002523 0.000427 0.001071 -0.000645 -0.000002 17 H -0.002145 0.006466 0.000567 -0.004308 0.000608 0.000003 18 H -0.008868 -0.022674 -0.000576 -0.000518 0.000950 -0.000000 19 H 0.001383 -0.008182 -0.013201 -0.000754 -0.000772 0.000010 20 H 0.390925 -0.046042 -0.003171 0.014615 0.005685 -0.001845 21 H 0.397701 0.019582 -0.016241 0.021334 -0.085944 -0.011253 7 8 9 10 11 12 1 C -0.058381 -0.000764 0.013357 -0.010133 -0.005436 0.034458 2 Si 0.025329 0.023646 0.002168 -0.016169 -0.024357 0.308838 3 C -0.015536 -0.075801 -0.017893 0.392633 0.394702 0.027389 4 C -0.032918 0.468335 0.386519 -0.040080 -0.029209 -0.020961 5 C 0.417615 -0.076112 -0.027418 0.015352 0.016714 -0.021134 6 H -0.039850 -0.008185 -0.000989 -0.000183 -0.000180 -0.000085 7 H 0.592592 0.007945 -0.008208 0.000920 -0.000212 -0.000993 8 H 0.007945 0.600017 -0.039807 0.007411 -0.010793 -0.000140 9 H -0.008208 -0.039807 0.604834 -0.011744 -0.000575 -0.000025 10 H 0.000920 0.007411 -0.011744 0.561298 -0.030120 -0.002424 11 H -0.000212 -0.010793 -0.000575 -0.030120 0.572437 0.000762 12 F -0.000993 -0.000140 -0.000025 -0.002424 0.000762 9.230674 13 C 0.000005 -0.000979 -0.000661 -0.003044 0.007378 -0.063630 14 C -0.000456 -0.000226 -0.000056 0.003400 -0.006262 0.014843 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000154 17 H 0.000006 0.000147 0.000031 0.000000 0.000869 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000375 19 H 0.000005 0.000038 -0.000004 0.000087 0.000712 0.000995 20 H -0.009018 -0.000133 -0.000195 -0.000028 0.000028 -0.001222 21 H 0.007832 0.000596 -0.000095 -0.000172 -0.000106 0.000800 13 14 15 16 17 18 1 C -0.042775 -0.020169 -0.002747 0.001412 -0.002145 -0.008868 2 Si 0.287162 -0.043849 0.006632 -0.002523 0.006466 -0.022674 3 C -0.027854 -0.017536 -0.002714 0.000427 0.000567 -0.000576 4 C 0.030038 0.021520 -0.001687 0.001071 -0.004308 -0.000518 5 C -0.034072 0.033947 -0.000402 -0.000645 0.000608 0.000950 6 H -0.001349 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000005 -0.000456 0.000005 0.000000 0.000006 0.000010 8 H -0.000979 -0.000226 -0.000039 -0.000010 0.000147 0.000008 9 H -0.000661 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003044 0.003400 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007378 -0.006262 0.000118 -0.000101 0.000869 -0.000056 12 F -0.063630 0.014843 -0.000051 -0.000154 -0.000046 -0.000375 13 C 5.914501 -0.215958 -0.057147 -0.007909 -0.063157 0.408668 14 C -0.215958 5.465056 0.426937 0.384254 0.430425 -0.038322 15 H -0.057147 0.426937 0.575688 -0.031095 -0.034854 -0.005550 16 H -0.007909 0.384254 -0.031095 0.580522 -0.031285 -0.007637 17 H -0.063157 0.430425 -0.034854 -0.031285 0.573457 0.007718 18 H 0.408668 -0.038322 -0.005550 -0.007637 0.007718 0.572635 19 H 0.393672 -0.035921 0.007585 -0.008218 -0.004834 -0.031891 20 H -0.000920 0.004194 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006392 -0.009375 0.002340 -0.000078 0.000161 0.000768 19 20 21 1 C 0.001383 0.390925 0.397701 2 Si -0.008182 -0.046042 0.019582 3 C -0.013201 -0.003171 -0.016241 4 C -0.000754 0.014615 0.021334 5 C -0.000772 0.005685 -0.085944 6 H 0.000010 -0.001845 -0.011253 7 H 0.000005 -0.009018 0.007832 8 H 0.000038 -0.000133 0.000596 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000712 0.000028 -0.000106 12 F 0.000995 -0.001222 0.000800 13 C 0.393672 -0.000920 0.006392 14 C -0.035921 0.004194 -0.009375 15 H 0.007585 -0.000064 0.002340 16 H -0.008218 -0.000002 -0.000078 17 H -0.004834 -0.000017 0.000161 18 H -0.031891 0.000080 0.000768 19 H 0.571495 -0.000090 -0.000058 20 H -0.000090 0.559550 -0.031298 21 H -0.000058 -0.031298 0.580909 Mulliken charges: 1 1 C -0.636639 2 Si 1.631803 3 C -0.722211 4 C -0.137865 5 C -0.216636 6 H 0.100804 7 H 0.113307 8 H 0.104845 9 H 0.100756 10 H 0.133073 11 H 0.113687 12 F -0.507519 13 C -0.528363 14 C -0.397032 15 H 0.117049 16 H 0.121971 17 H 0.120188 18 H 0.125670 19 H 0.127941 20 H 0.118967 21 H 0.116203 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401469 2 Si 1.631803 3 C -0.475451 4 C 0.067736 5 C -0.002525 12 F -0.507519 13 C -0.274751 14 C -0.037824 APT charges: 1 1 C -0.291474 2 Si 1.589941 3 C -0.290704 4 C 0.115984 5 C 0.116836 6 H -0.057686 7 H -0.039632 8 H -0.043221 9 H -0.053909 10 H -0.016238 11 H -0.003266 12 F -0.713696 13 C -0.272779 14 C 0.085193 15 H -0.014485 16 H -0.033489 17 H -0.014680 18 H -0.021423 19 H -0.022670 20 H -0.010501 21 H -0.008101 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310076 2 Si 1.589941 3 C -0.310208 4 C 0.018854 5 C 0.019518 12 F -0.713696 13 C -0.316872 14 C 0.022540 Electronic spatial extent (au): = 1261.1122 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1604 Y= -1.8906 Z= 0.2182 Tot= 1.9099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2329 YY= -63.3207 ZZ= -57.1634 XY= 0.8992 XZ= -0.1769 YZ= 0.5846 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6727 YY= -4.4150 ZZ= 1.7423 XY= 0.8992 XZ= -0.1769 YZ= 0.5846 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6401 YYY= 2.5986 ZZZ= -1.9541 XYY= 1.8087 XXY= 7.1385 XXZ= -1.6295 XZZ= -2.3499 YZZ= 6.5630 YYZ= 1.9167 XYZ= -1.0205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1833 YYYY= -476.8594 ZZZZ= -333.1364 XXXY= -3.3167 XXXZ= -3.1555 YYYX= -1.4500 YYYZ= 0.2583 ZZZX= 0.9922 ZZZY= -3.3591 XXYY= -232.5968 XXZZ= -211.0577 YYZZ= -123.7855 XXYZ= -2.3898 YYXZ= 1.2910 ZZXY= -1.2813 N-N= 4.865982066941D+02 E-N=-2.449502049766D+03 KE= 6.240407469826D+02 Exact polarizability: 102.752 -1.187 85.404 0.211 0.956 86.916 Approx polarizability: 131.172 -1.753 123.848 0.043 -0.092 124.096 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 -0.000055019 0.000003572 -0.000021647 2 14 -0.000384717 0.000170403 0.000209526 3 6 -0.000067666 -0.000015860 -0.000077723 4 6 -0.000003150 0.000042992 0.000040714 5 6 0.000106011 -0.000079374 -0.000002491 6 1 0.000024260 0.000005231 -0.000003116 7 1 -0.000011005 0.000005171 -0.000001743 8 1 0.000007882 0.000001299 0.000006575 9 1 -0.000004996 0.000005120 -0.000005269 10 1 0.000017973 -0.000010088 -0.000001239 11 1 0.000028012 -0.000011466 -0.000022962 12 9 0.000022380 -0.000065796 -0.000006474 13 6 0.000360157 0.000789595 -0.000258504 14 6 -0.000547988 -0.000957413 0.000251225 15 1 0.000076323 -0.000076519 -0.000039355 16 1 0.000004207 -0.000306551 -0.000019223 17 1 0.000092834 0.000077984 -0.000014312 18 1 0.000251801 0.000257523 -0.000023056 19 1 0.000091325 0.000159409 -0.000013394 20 1 0.000014830 -0.000005265 0.000000244 21 1 -0.000023455 0.000010034 0.000002223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957413 RMS 0.000205160 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 486.5601218084 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000109 0.000021 -0.000026 Rot= 1.000000 -0.000004 0.000002 -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) = -626.034456908 A.U. after 7 cycles NFock= 7 Conv=0.64D-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 0.62957604D+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= 6.63D+01 1.75D+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= 4.46D+00 2.50D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.33D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.16D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.72 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 -24.64787 -10.17169 -10.17099 -10.17085 Alpha occ. eigenvalues -- -10.16116 -10.15279 -10.15250 -5.27958 -3.64038 Alpha occ. eigenvalues -- -3.63686 -3.63618 -1.16483 -0.80765 -0.76252 Alpha occ. eigenvalues -- -0.71193 -0.65127 -0.62423 -0.57000 -0.51304 Alpha occ. eigenvalues -- -0.47212 -0.46855 -0.45070 -0.43855 -0.43132 Alpha occ. eigenvalues -- -0.42222 -0.41153 -0.37846 -0.37615 -0.36809 Alpha occ. eigenvalues -- -0.35944 -0.35466 -0.34039 -0.33041 -0.28905 Alpha occ. eigenvalues -- -0.28343 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01410 0.01737 0.02564 Alpha virt. eigenvalues -- 0.03855 0.04261 0.04939 0.05363 0.05669 Alpha virt. eigenvalues -- 0.06879 0.07182 0.07507 0.08866 0.09008 Alpha virt. eigenvalues -- 0.09890 0.10221 0.10449 0.10904 0.12179 Alpha virt. eigenvalues -- 0.12247 0.12919 0.13108 0.13629 0.14203 Alpha virt. eigenvalues -- 0.14391 0.14946 0.15249 0.16145 0.17426 Alpha virt. eigenvalues -- 0.17591 0.18217 0.19559 0.20328 0.20773 Alpha virt. eigenvalues -- 0.21187 0.21916 0.22966 0.23751 0.24742 Alpha virt. eigenvalues -- 0.25464 0.26348 0.27776 0.28757 0.29141 Alpha virt. eigenvalues -- 0.29817 0.30375 0.31736 0.33202 0.34111 Alpha virt. eigenvalues -- 0.34237 0.34822 0.35669 0.36654 0.38192 Alpha virt. eigenvalues -- 0.38780 0.39368 0.41733 0.42013 0.43342 Alpha virt. eigenvalues -- 0.44566 0.46491 0.46953 0.47248 0.48668 Alpha virt. eigenvalues -- 0.52119 0.53001 0.53811 0.54429 0.55804 Alpha virt. eigenvalues -- 0.56739 0.57609 0.59133 0.60159 0.61167 Alpha virt. eigenvalues -- 0.62009 0.62493 0.63768 0.64070 0.65570 Alpha virt. eigenvalues -- 0.66372 0.67403 0.67786 0.70193 0.71181 Alpha virt. eigenvalues -- 0.71518 0.72975 0.73698 0.74215 0.74967 Alpha virt. eigenvalues -- 0.75102 0.75304 0.77356 0.78772 0.81009 Alpha virt. eigenvalues -- 0.82257 0.84557 0.87350 0.89140 0.90687 Alpha virt. eigenvalues -- 0.91398 0.93586 0.95347 0.96952 1.01121 Alpha virt. eigenvalues -- 1.02381 1.04572 1.05692 1.07073 1.09979 Alpha virt. eigenvalues -- 1.12130 1.14535 1.17290 1.18940 1.20852 Alpha virt. eigenvalues -- 1.23247 1.23692 1.25497 1.27662 1.29220 Alpha virt. eigenvalues -- 1.30087 1.31234 1.31597 1.34039 1.38568 Alpha virt. eigenvalues -- 1.38832 1.39740 1.39972 1.41722 1.45642 Alpha virt. eigenvalues -- 1.47315 1.48567 1.49181 1.50189 1.52299 Alpha virt. eigenvalues -- 1.58033 1.66662 1.67296 1.69511 1.70825 Alpha virt. eigenvalues -- 1.72756 1.76291 1.79935 1.81864 1.83358 Alpha virt. eigenvalues -- 1.84397 1.85674 1.86246 1.88309 1.89835 Alpha virt. eigenvalues -- 1.92655 1.94750 1.96111 1.99033 2.01759 Alpha virt. eigenvalues -- 2.04283 2.07626 2.09456 2.13567 2.14739 Alpha virt. eigenvalues -- 2.16193 2.17642 2.21154 2.22205 2.23663 Alpha virt. eigenvalues -- 2.25195 2.26046 2.26553 2.28128 2.30189 Alpha virt. eigenvalues -- 2.32091 2.33078 2.35841 2.36222 2.37905 Alpha virt. eigenvalues -- 2.40343 2.41729 2.44531 2.44908 2.46977 Alpha virt. eigenvalues -- 2.52240 2.55795 2.56829 2.61335 2.64131 Alpha virt. eigenvalues -- 2.72597 2.74229 2.74761 2.77017 2.78277 Alpha virt. eigenvalues -- 2.80604 2.81576 2.82762 2.83677 2.85096 Alpha virt. eigenvalues -- 2.86598 2.89643 2.91914 2.99955 3.02733 Alpha virt. eigenvalues -- 3.11806 3.19929 3.21922 3.22994 3.25752 Alpha virt. eigenvalues -- 3.27567 3.28628 3.31990 3.34404 3.38752 Alpha virt. eigenvalues -- 3.38794 3.41085 3.44297 3.45039 3.45824 Alpha virt. eigenvalues -- 3.49061 3.51537 3.53074 3.54992 3.55882 Alpha virt. eigenvalues -- 3.56934 3.59712 3.61063 3.62663 3.63856 Alpha virt. eigenvalues -- 3.64880 3.66630 3.68730 3.74347 3.75854 Alpha virt. eigenvalues -- 3.79423 3.81470 3.86245 3.89828 3.92615 Alpha virt. eigenvalues -- 4.18836 4.19444 4.21249 4.22490 4.23421 Alpha virt. eigenvalues -- 4.27887 4.31311 4.39414 4.41572 4.42329 Alpha virt. eigenvalues -- 4.46280 5.98028 6.39843 6.43016 6.48871 Alpha virt. eigenvalues -- 9.10145 9.10412 9.22895 9.28034 9.46739 Alpha virt. eigenvalues -- 11.54146 11.68300 11.73869 23.84943 23.89805 Alpha virt. eigenvalues -- 23.96661 23.99114 24.01676 24.05158 66.89882 Alpha virt. eigenvalues -- 141.47721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565854 0.297848 0.093264 -0.119654 0.139525 -0.027198 2 Si 0.297848 11.496416 0.258455 -0.067045 -0.130167 -0.003152 3 C 0.093264 0.258455 5.709137 0.046873 -0.023283 0.011707 4 C -0.119654 -0.067045 0.046873 5.392936 0.109587 -0.037336 5 C 0.139525 -0.130167 -0.023283 0.109587 5.464082 0.412143 6 H -0.027198 -0.003152 0.011707 -0.037336 0.412143 0.606301 7 H -0.058507 0.025291 -0.015569 -0.032946 0.417821 -0.039863 8 H -0.000791 0.023584 -0.075860 0.468489 -0.076184 -0.008183 9 H 0.013388 0.002229 -0.018105 0.386695 -0.027500 -0.000992 10 H -0.010118 -0.016218 0.392695 -0.040018 0.015292 -0.000183 11 H -0.005388 -0.024192 0.395049 -0.029525 0.016675 -0.000180 12 F 0.034440 0.308590 0.027552 -0.021035 -0.021049 -0.000085 13 C -0.042787 0.287643 -0.027547 0.029898 -0.034140 -0.001338 14 C -0.019922 -0.043020 -0.017472 0.021549 0.033483 0.000581 15 H -0.002718 0.006769 -0.002687 -0.001665 -0.000458 0.000027 16 H 0.001401 -0.002540 0.000438 0.001044 -0.000640 -0.000002 17 H -0.002160 0.006457 0.000527 -0.004257 0.000590 0.000003 18 H -0.008983 -0.022951 -0.000549 -0.000528 0.000991 -0.000000 19 H 0.001386 -0.008352 -0.013338 -0.000715 -0.000776 0.000010 20 H 0.391015 -0.046026 -0.003190 0.014685 0.005466 -0.001844 21 H 0.397474 0.019512 -0.016277 0.021340 -0.085702 -0.011222 7 8 9 10 11 12 1 C -0.058507 -0.000791 0.013388 -0.010118 -0.005388 0.034440 2 Si 0.025291 0.023584 0.002229 -0.016218 -0.024192 0.308590 3 C -0.015569 -0.075860 -0.018105 0.392695 0.395049 0.027552 4 C -0.032946 0.468489 0.386695 -0.040018 -0.029525 -0.021035 5 C 0.417821 -0.076184 -0.027500 0.015292 0.016675 -0.021049 6 H -0.039863 -0.008183 -0.000992 -0.000183 -0.000180 -0.000085 7 H 0.592634 0.007955 -0.008211 0.000924 -0.000212 -0.000995 8 H 0.007955 0.600113 -0.039828 0.007416 -0.010792 -0.000141 9 H -0.008211 -0.039828 0.604933 -0.011759 -0.000569 -0.000025 10 H 0.000924 0.007416 -0.011759 0.561503 -0.030186 -0.002447 11 H -0.000212 -0.010792 -0.000569 -0.030186 0.572528 0.000763 12 F -0.000995 -0.000141 -0.000025 -0.002447 0.000763 9.230786 13 C -0.000001 -0.000989 -0.000659 -0.002998 0.007293 -0.063498 14 C -0.000443 -0.000196 -0.000058 0.003391 -0.006326 0.014822 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000151 17 H 0.000006 0.000142 0.000031 -0.000001 0.000885 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000054 -0.000419 19 H 0.000005 0.000038 -0.000004 0.000088 0.000717 0.000979 20 H -0.009016 -0.000133 -0.000195 -0.000028 0.000028 -0.001221 21 H 0.007828 0.000598 -0.000095 -0.000172 -0.000106 0.000803 13 14 15 16 17 18 1 C -0.042787 -0.019922 -0.002718 0.001401 -0.002160 -0.008983 2 Si 0.287643 -0.043020 0.006769 -0.002540 0.006457 -0.022951 3 C -0.027547 -0.017472 -0.002687 0.000438 0.000527 -0.000549 4 C 0.029898 0.021549 -0.001665 0.001044 -0.004257 -0.000528 5 C -0.034140 0.033483 -0.000458 -0.000640 0.000590 0.000991 6 H -0.001338 0.000581 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000001 -0.000443 0.000005 0.000000 0.000006 0.000010 8 H -0.000989 -0.000196 -0.000041 -0.000009 0.000142 0.000008 9 H -0.000659 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002998 0.003391 -0.000030 0.000002 -0.000001 -0.000051 11 H 0.007293 -0.006326 0.000119 -0.000100 0.000885 -0.000054 12 F -0.063498 0.014822 -0.000052 -0.000151 -0.000048 -0.000419 13 C 5.907100 -0.210095 -0.056741 -0.007243 -0.063373 0.407704 14 C -0.210095 5.458246 0.426547 0.384120 0.430468 -0.037203 15 H -0.056741 0.426547 0.575342 -0.030960 -0.034844 -0.005407 16 H -0.007243 0.384120 -0.030960 0.579207 -0.031252 -0.007383 17 H -0.063373 0.430468 -0.034844 -0.031252 0.573378 0.007627 18 H 0.407704 -0.037203 -0.005407 -0.007383 0.007627 0.572040 19 H 0.393351 -0.035121 0.007453 -0.007981 -0.004746 -0.031749 20 H -0.000872 0.004156 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006318 -0.009305 0.002334 -0.000076 0.000161 0.000778 19 20 21 1 C 0.001386 0.391015 0.397474 2 Si -0.008352 -0.046026 0.019512 3 C -0.013338 -0.003190 -0.016277 4 C -0.000715 0.014685 0.021340 5 C -0.000776 0.005466 -0.085702 6 H 0.000010 -0.001844 -0.011222 7 H 0.000005 -0.009016 0.007828 8 H 0.000038 -0.000133 0.000598 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000717 0.000028 -0.000106 12 F 0.000979 -0.001221 0.000803 13 C 0.393351 -0.000872 0.006318 14 C -0.035121 0.004156 -0.009305 15 H 0.007453 -0.000064 0.002334 16 H -0.007981 -0.000002 -0.000076 17 H -0.004746 -0.000017 0.000161 18 H -0.031749 0.000080 0.000778 19 H 0.570604 -0.000091 -0.000058 20 H -0.000091 0.559604 -0.031304 21 H -0.000058 -0.031304 0.580941 Mulliken charges: 1 1 C -0.637368 2 Si 1.630870 3 C -0.721817 4 C -0.138371 5 C -0.215757 6 H 0.100807 7 H 0.113283 8 H 0.104804 9 H 0.100719 10 H 0.132897 11 H 0.113573 12 F -0.507568 13 C -0.527023 14 C -0.398200 15 H 0.117072 16 H 0.122129 17 H 0.120421 18 H 0.126031 19 H 0.128298 20 H 0.118970 21 H 0.116231 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402168 2 Si 1.630870 3 C -0.475348 4 C 0.067152 5 C -0.001666 12 F -0.507568 13 C -0.272694 14 C -0.038577 APT charges: 1 1 C -0.291390 2 Si 1.590146 3 C -0.290713 4 C 0.116019 5 C 0.116857 6 H -0.057610 7 H -0.039664 8 H -0.043313 9 H -0.054010 10 H -0.016407 11 H -0.003364 12 F -0.713544 13 C -0.273930 14 C 0.085218 15 H -0.014368 16 H -0.032783 17 H -0.014761 18 H -0.021432 19 H -0.022187 20 H -0.010587 21 H -0.008178 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310155 2 Si 1.590146 3 C -0.310484 4 C 0.018696 5 C 0.019584 12 F -0.713544 13 C -0.317548 14 C 0.023305 Electronic spatial extent (au): = 1261.2543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1627 Y= -1.8890 Z= 0.2212 Tot= 1.9088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2515 YY= -63.2940 ZZ= -57.1732 XY= 0.9080 XZ= -0.1691 YZ= 0.5820 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6547 YY= -4.3877 ZZ= 1.7330 XY= 0.9080 XZ= -0.1691 YZ= 0.5820 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5823 YYY= 2.5820 ZZZ= -1.9523 XYY= 1.7071 XXY= 7.0784 XXZ= -1.6483 XZZ= -2.3419 YZZ= 6.5716 YYZ= 1.9398 XYZ= -1.0114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3093 YYYY= -477.1941 ZZZZ= -333.1945 XXXY= -3.0302 XXXZ= -3.0231 YYYX= -1.3413 YYYZ= 0.2177 ZZZX= 0.9985 ZZZY= -3.3357 XXYY= -232.3305 XXZZ= -211.0948 YYZZ= -123.8557 XXYZ= -2.4297 YYXZ= 1.2415 ZZXY= -1.3280 N-N= 4.865601218084D+02 E-N=-2.449420918186D+03 KE= 6.240341802307D+02 Exact polarizability: 102.748 -1.172 85.475 0.212 0.955 86.925 Approx polarizability: 131.154 -1.731 123.962 0.046 -0.091 124.111 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 0.000055122 -0.000006196 0.000022834 2 14 0.000386020 -0.000170243 -0.000207906 3 6 0.000067640 0.000018641 0.000077808 4 6 0.000003049 -0.000041658 -0.000041947 5 6 -0.000105913 0.000078005 0.000002294 6 1 -0.000024167 -0.000007842 0.000001901 7 1 0.000011121 -0.000006139 0.000003495 8 1 -0.000008000 -0.000000696 -0.000009838 9 1 0.000004880 -0.000002903 0.000003514 10 1 -0.000018191 0.000013855 0.000002968 11 1 -0.000028081 0.000015591 0.000022233 12 9 -0.000022132 0.000066349 0.000011438 13 6 -0.000362356 -0.000771444 0.000263164 14 6 0.000543321 0.000939533 -0.000253043 15 1 -0.000077172 0.000075096 0.000035477 16 1 0.000000458 0.000304979 0.000016493 17 1 -0.000095214 -0.000073968 0.000014617 18 1 -0.000248504 -0.000261322 0.000019651 19 1 -0.000090750 -0.000157137 0.000015820 20 1 -0.000014729 0.000001188 0.000002059 21 1 0.000023596 -0.000013688 -0.000003033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939533 RMS 0.000202673 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 486.5855886138 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000042 0.000002 -0.000073 Rot= 1.000000 -0.000015 0.000006 -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) = -626.034456874 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 0.62976550D+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= 6.63D+01 1.75D+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= 4.46D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.04D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.13D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64779 -10.17169 -10.17092 -10.17068 Alpha occ. eigenvalues -- -10.16095 -10.15289 -10.15248 -5.27961 -3.64042 Alpha occ. eigenvalues -- -3.63689 -3.63622 -1.16472 -0.80773 -0.76303 Alpha occ. eigenvalues -- -0.71199 -0.65127 -0.62385 -0.57006 -0.51306 Alpha occ. eigenvalues -- -0.47215 -0.46859 -0.45099 -0.43868 -0.43132 Alpha occ. eigenvalues -- -0.42212 -0.41153 -0.37841 -0.37628 -0.36815 Alpha occ. eigenvalues -- -0.35915 -0.35473 -0.34042 -0.33042 -0.28896 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01415 0.01735 0.02560 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04936 0.05360 0.05669 Alpha virt. eigenvalues -- 0.06873 0.07180 0.07509 0.08868 0.09009 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10437 0.10908 0.12182 Alpha virt. eigenvalues -- 0.12248 0.12924 0.13105 0.13625 0.14211 Alpha virt. eigenvalues -- 0.14392 0.14941 0.15257 0.16143 0.17421 Alpha virt. eigenvalues -- 0.17602 0.18216 0.19566 0.20345 0.20767 Alpha virt. eigenvalues -- 0.21190 0.21910 0.22980 0.23765 0.24747 Alpha virt. eigenvalues -- 0.25461 0.26356 0.27779 0.28760 0.29155 Alpha virt. eigenvalues -- 0.29820 0.30386 0.31737 0.33195 0.34120 Alpha virt. eigenvalues -- 0.34244 0.34826 0.35664 0.36660 0.38187 Alpha virt. eigenvalues -- 0.38792 0.39362 0.41735 0.42024 0.43336 Alpha virt. eigenvalues -- 0.44563 0.46485 0.46950 0.47232 0.48653 Alpha virt. eigenvalues -- 0.52125 0.53053 0.53812 0.54485 0.55811 Alpha virt. eigenvalues -- 0.56773 0.57614 0.59133 0.60154 0.61177 Alpha virt. eigenvalues -- 0.61993 0.62495 0.63755 0.64068 0.65548 Alpha virt. eigenvalues -- 0.66372 0.67387 0.67771 0.70194 0.71171 Alpha virt. eigenvalues -- 0.71520 0.72970 0.73699 0.74199 0.74953 Alpha virt. eigenvalues -- 0.75116 0.75315 0.77323 0.78804 0.81010 Alpha virt. eigenvalues -- 0.82273 0.84565 0.87340 0.89161 0.90704 Alpha virt. eigenvalues -- 0.91353 0.93597 0.95382 0.96957 1.01115 Alpha virt. eigenvalues -- 1.02405 1.04609 1.05697 1.07065 1.09995 Alpha virt. eigenvalues -- 1.12090 1.14526 1.17302 1.18965 1.20865 Alpha virt. eigenvalues -- 1.23261 1.23720 1.25530 1.27656 1.29243 Alpha virt. eigenvalues -- 1.30106 1.31264 1.31631 1.34068 1.38579 Alpha virt. eigenvalues -- 1.38830 1.39744 1.39984 1.41723 1.45640 Alpha virt. eigenvalues -- 1.47310 1.48569 1.49190 1.50190 1.52310 Alpha virt. eigenvalues -- 1.58035 1.66705 1.67298 1.69516 1.70816 Alpha virt. eigenvalues -- 1.72973 1.76190 1.79931 1.81801 1.83308 Alpha virt. eigenvalues -- 1.84382 1.85663 1.86244 1.88312 1.89871 Alpha virt. eigenvalues -- 1.92660 1.94780 1.96257 1.98889 2.01780 Alpha virt. eigenvalues -- 2.04190 2.07652 2.09454 2.13594 2.14820 Alpha virt. eigenvalues -- 2.16203 2.17684 2.21126 2.22210 2.23688 Alpha virt. eigenvalues -- 2.25168 2.26046 2.26542 2.28142 2.30217 Alpha virt. eigenvalues -- 2.32157 2.33005 2.35844 2.36247 2.37934 Alpha virt. eigenvalues -- 2.40364 2.41719 2.44551 2.44881 2.46989 Alpha virt. eigenvalues -- 2.52277 2.55808 2.56829 2.61366 2.64129 Alpha virt. eigenvalues -- 2.72530 2.74263 2.74759 2.77004 2.78310 Alpha virt. eigenvalues -- 2.80600 2.81593 2.82780 2.83620 2.85148 Alpha virt. eigenvalues -- 2.86582 2.89635 2.91928 2.99967 3.02731 Alpha virt. eigenvalues -- 3.11942 3.20039 3.21984 3.23097 3.25902 Alpha virt. eigenvalues -- 3.27561 3.28653 3.32026 3.34376 3.38657 Alpha virt. eigenvalues -- 3.38810 3.41015 3.44239 3.45005 3.45814 Alpha virt. eigenvalues -- 3.49141 3.51550 3.53013 3.55064 3.55880 Alpha virt. eigenvalues -- 3.56947 3.59710 3.61078 3.62669 3.63869 Alpha virt. eigenvalues -- 3.64891 3.66585 3.68730 3.74387 3.75826 Alpha virt. eigenvalues -- 3.79431 3.81489 3.86317 3.89833 3.92622 Alpha virt. eigenvalues -- 4.18890 4.19513 4.21258 4.22525 4.23403 Alpha virt. eigenvalues -- 4.27870 4.31301 4.39696 4.41878 4.42484 Alpha virt. eigenvalues -- 4.46314 5.98021 6.39850 6.43016 6.48870 Alpha virt. eigenvalues -- 9.10150 9.10416 9.22907 9.28030 9.46731 Alpha virt. eigenvalues -- 11.54146 11.68304 11.73866 23.84947 23.90009 Alpha virt. eigenvalues -- 23.96665 23.99116 24.01621 24.05159 66.89882 Alpha virt. eigenvalues -- 141.47714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566511 0.298154 0.093268 -0.119824 0.139082 -0.027105 2 Si 0.298154 11.495436 0.258302 -0.067267 -0.129595 -0.003184 3 C 0.093268 0.258302 5.708684 0.047306 -0.023436 0.011763 4 C -0.119824 -0.067267 0.047306 5.392992 0.109325 -0.037447 5 C 0.139082 -0.129595 -0.023436 0.109325 5.464729 0.412219 6 H -0.027105 -0.003184 0.011763 -0.037447 0.412219 0.606138 7 H -0.058579 0.025291 -0.015648 -0.032863 0.417804 -0.039868 8 H -0.000816 0.023603 -0.075922 0.468519 -0.076180 -0.008162 9 H 0.013451 0.002211 -0.018045 0.386703 -0.027652 -0.000992 10 H -0.010167 -0.016149 0.392650 -0.040123 0.015409 -0.000184 11 H -0.005320 -0.024148 0.395133 -0.029538 0.016589 -0.000180 12 F 0.034404 0.308727 0.027480 -0.020964 -0.021089 -0.000085 13 C -0.042896 0.287316 -0.027011 0.029822 -0.034169 -0.001351 14 C -0.020239 -0.043020 -0.017720 0.021578 0.033618 0.000584 15 H -0.002791 0.006897 -0.002653 -0.001736 -0.000392 0.000026 16 H 0.001413 -0.002557 0.000439 0.001062 -0.000644 -0.000002 17 H -0.002163 0.006241 0.000554 -0.004261 0.000625 0.000003 18 H -0.008924 -0.022777 -0.000551 -0.000532 0.000972 -0.000000 19 H 0.001360 -0.008328 -0.013171 -0.000741 -0.000743 0.000010 20 H 0.390828 -0.045961 -0.003190 0.014659 0.005595 -0.001851 21 H 0.397420 0.019236 -0.016317 0.021494 -0.085685 -0.011195 7 8 9 10 11 12 1 C -0.058579 -0.000816 0.013451 -0.010167 -0.005320 0.034404 2 Si 0.025291 0.023603 0.002211 -0.016149 -0.024148 0.308727 3 C -0.015648 -0.075922 -0.018045 0.392650 0.395133 0.027480 4 C -0.032863 0.468519 0.386703 -0.040123 -0.029538 -0.020964 5 C 0.417804 -0.076180 -0.027652 0.015409 0.016589 -0.021089 6 H -0.039868 -0.008162 -0.000992 -0.000184 -0.000180 -0.000085 7 H 0.592641 0.007960 -0.008227 0.000927 -0.000211 -0.000999 8 H 0.007960 0.600093 -0.039826 0.007420 -0.010806 -0.000141 9 H -0.008227 -0.039826 0.604987 -0.011758 -0.000572 -0.000024 10 H 0.000927 0.007420 -0.011758 0.561462 -0.030174 -0.002447 11 H -0.000211 -0.010806 -0.000572 -0.030174 0.572493 0.000764 12 F -0.000999 -0.000141 -0.000024 -0.002447 0.000764 9.230673 13 C 0.000012 -0.000970 -0.000652 -0.003012 0.007330 -0.063502 14 C -0.000442 -0.000197 -0.000065 0.003412 -0.006400 0.014803 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000120 -0.000050 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000142 0.000031 -0.000001 0.000894 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000054 -0.000409 19 H 0.000005 0.000038 -0.000004 0.000088 0.000711 0.000991 20 H -0.009001 -0.000133 -0.000195 -0.000028 0.000028 -0.001212 21 H 0.007828 0.000598 -0.000095 -0.000172 -0.000107 0.000801 13 14 15 16 17 18 1 C -0.042896 -0.020239 -0.002791 0.001413 -0.002163 -0.008924 2 Si 0.287316 -0.043020 0.006897 -0.002557 0.006241 -0.022777 3 C -0.027011 -0.017720 -0.002653 0.000439 0.000554 -0.000551 4 C 0.029822 0.021578 -0.001736 0.001062 -0.004261 -0.000532 5 C -0.034169 0.033618 -0.000392 -0.000644 0.000625 0.000972 6 H -0.001351 0.000584 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000012 -0.000442 0.000005 0.000000 0.000006 0.000010 8 H -0.000970 -0.000197 -0.000039 -0.000010 0.000142 0.000008 9 H -0.000652 -0.000065 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003012 0.003412 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007330 -0.006400 0.000120 -0.000101 0.000894 -0.000054 12 F -0.063502 0.014803 -0.000050 -0.000153 -0.000048 -0.000409 13 C 5.911083 -0.213507 -0.056478 -0.007699 -0.063767 0.407880 14 C -0.213507 5.462119 0.426440 0.384249 0.430821 -0.037792 15 H -0.056478 0.426440 0.575278 -0.030962 -0.034854 -0.005455 16 H -0.007699 0.384249 -0.030962 0.580075 -0.031366 -0.007519 17 H -0.063767 0.430821 -0.034854 -0.031366 0.573711 0.007723 18 H 0.407880 -0.037792 -0.005455 -0.007519 0.007723 0.572651 19 H 0.393994 -0.035737 0.007501 -0.008170 -0.004842 -0.031835 20 H -0.000921 0.004171 -0.000062 -0.000002 -0.000017 0.000079 21 H 0.006392 -0.009201 0.002314 -0.000078 0.000159 0.000774 19 20 21 1 C 0.001360 0.390828 0.397420 2 Si -0.008328 -0.045961 0.019236 3 C -0.013171 -0.003190 -0.016317 4 C -0.000741 0.014659 0.021494 5 C -0.000743 0.005595 -0.085685 6 H 0.000010 -0.001851 -0.011195 7 H 0.000005 -0.009001 0.007828 8 H 0.000038 -0.000133 0.000598 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000711 0.000028 -0.000107 12 F 0.000991 -0.001212 0.000801 13 C 0.393994 -0.000921 0.006392 14 C -0.035737 0.004171 -0.009201 15 H 0.007501 -0.000062 0.002314 16 H -0.008170 -0.000002 -0.000078 17 H -0.004842 -0.000017 0.000159 18 H -0.031835 0.000079 0.000774 19 H 0.571011 -0.000090 -0.000059 20 H -0.000090 0.559471 -0.031254 21 H -0.000059 -0.031254 0.580767 Mulliken charges: 1 1 C -0.637068 2 Si 1.631571 3 C -0.721914 4 C -0.138162 5 C -0.216382 6 H 0.100861 7 H 0.113347 8 H 0.104821 9 H 0.100718 10 H 0.132923 11 H 0.113549 12 F -0.507520 13 C -0.527896 14 C -0.397474 15 H 0.116923 16 H 0.122022 17 H 0.120409 18 H 0.125795 19 H 0.128009 20 H 0.119087 21 H 0.116381 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401601 2 Si 1.631571 3 C -0.475442 4 C 0.067377 5 C -0.002173 12 F -0.507520 13 C -0.274092 14 C -0.038120 APT charges: 1 1 C -0.291406 2 Si 1.590020 3 C -0.290787 4 C 0.116017 5 C 0.116836 6 H -0.057475 7 H -0.039646 8 H -0.043302 9 H -0.054056 10 H -0.016417 11 H -0.003272 12 F -0.713657 13 C -0.273154 14 C 0.085179 15 H -0.014272 16 H -0.033253 17 H -0.014875 18 H -0.021849 19 H -0.022073 20 H -0.010489 21 H -0.008068 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309963 2 Si 1.590020 3 C -0.310476 4 C 0.018658 5 C 0.019715 12 F -0.713657 13 C -0.317076 14 C 0.022779 Electronic spatial extent (au): = 1261.1623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1605 Y= -1.8896 Z= 0.2244 Tot= 1.9096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2364 YY= -63.3135 ZZ= -57.1674 XY= 0.9037 XZ= -0.1599 YZ= 0.5850 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6694 YY= -4.4077 ZZ= 1.7384 XY= 0.9037 XZ= -0.1599 YZ= 0.5850 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6105 YYY= 2.6008 ZZZ= -1.9378 XYY= 1.7705 XXY= 7.1111 XXZ= -1.6724 XZZ= -2.3446 YZZ= 6.5593 YYZ= 1.9514 XYZ= -1.0210 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1695 YYYY= -477.0060 ZZZZ= -333.1402 XXXY= -3.2255 XXXZ= -2.8436 YYYX= -1.4164 YYYZ= 0.1747 ZZZX= 0.9889 ZZZY= -3.3423 XXYY= -232.5212 XXZZ= -211.0825 YYZZ= -123.7888 XXYZ= -2.4180 YYXZ= 1.2261 ZZXY= -1.2930 N-N= 4.865855886138D+02 E-N=-2.449474912949D+03 KE= 6.240383538046D+02 Exact polarizability: 102.753 -1.180 85.430 0.214 0.963 86.915 Approx polarizability: 131.170 -1.742 123.891 0.051 -0.074 124.093 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 0.000000419 -0.000068139 0.000156165 2 14 -0.000178623 0.000011891 -0.000647904 3 6 0.000087541 0.000083056 0.000147353 4 6 0.000102849 -0.000166024 -0.000109567 5 6 -0.000180239 0.000235460 -0.000050503 6 1 -0.000067140 -0.000033306 -0.000002881 7 1 0.000039868 -0.000004597 0.000043736 8 1 0.000013459 -0.000007359 0.000021764 9 1 -0.000001401 -0.000019823 -0.000022624 10 1 0.000018486 -0.000015085 -0.000008310 11 1 -0.000060483 0.000041637 0.000034946 12 9 0.000017178 -0.000026077 0.000046822 13 6 0.000133141 0.000263259 0.000585453 14 6 -0.000201043 -0.000320139 -0.000495105 15 1 0.000059204 0.000246914 0.000043080 16 1 0.000005522 -0.000091056 0.000141195 17 1 0.000005436 -0.000218452 0.000100665 18 1 -0.000198018 -0.000095349 0.000000050 19 1 0.000313829 0.000222774 -0.000033308 20 1 0.000020806 -0.000011615 0.000015861 21 1 0.000069211 -0.000027970 0.000033114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647904 RMS 0.000171559 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 486.5725602076 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000042 -0.000002 0.000073 Rot= 1.000000 0.000015 -0.000006 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) = -626.034456861 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 0.62977225D+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= 6.63D+01 1.74D+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= 4.46D+00 2.55D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.12D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.16D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10963 -24.64785 -10.17177 -10.17082 -10.17079 Alpha occ. eigenvalues -- -10.16105 -10.15267 -10.15262 -5.27960 -3.64040 Alpha occ. eigenvalues -- -3.63688 -3.63620 -1.16480 -0.80766 -0.76281 Alpha occ. eigenvalues -- -0.71199 -0.65122 -0.62402 -0.57001 -0.51306 Alpha occ. eigenvalues -- -0.47217 -0.46861 -0.45072 -0.43870 -0.43132 Alpha occ. eigenvalues -- -0.42220 -0.41153 -0.37846 -0.37622 -0.36809 Alpha occ. eigenvalues -- -0.35927 -0.35470 -0.34034 -0.33046 -0.28896 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01413 0.01736 0.02558 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04941 0.05362 0.05667 Alpha virt. eigenvalues -- 0.06876 0.07182 0.07508 0.08869 0.09004 Alpha virt. eigenvalues -- 0.09892 0.10222 0.10455 0.10887 0.12181 Alpha virt. eigenvalues -- 0.12252 0.12926 0.13106 0.13633 0.14208 Alpha virt. eigenvalues -- 0.14390 0.14941 0.15253 0.16149 0.17426 Alpha virt. eigenvalues -- 0.17590 0.18214 0.19565 0.20325 0.20789 Alpha virt. eigenvalues -- 0.21174 0.21921 0.22979 0.23766 0.24730 Alpha virt. eigenvalues -- 0.25465 0.26354 0.27777 0.28771 0.29165 Alpha virt. eigenvalues -- 0.29827 0.30369 0.31744 0.33215 0.34107 Alpha virt. eigenvalues -- 0.34233 0.34813 0.35666 0.36659 0.38207 Alpha virt. eigenvalues -- 0.38759 0.39368 0.41730 0.42021 0.43338 Alpha virt. eigenvalues -- 0.44570 0.46486 0.46952 0.47251 0.48669 Alpha virt. eigenvalues -- 0.52113 0.53026 0.53791 0.54462 0.55795 Alpha virt. eigenvalues -- 0.56745 0.57592 0.59139 0.60168 0.61158 Alpha virt. eigenvalues -- 0.62038 0.62495 0.63775 0.64072 0.65539 Alpha virt. eigenvalues -- 0.66371 0.67405 0.67784 0.70180 0.71184 Alpha virt. eigenvalues -- 0.71527 0.72957 0.73690 0.74230 0.74977 Alpha virt. eigenvalues -- 0.75086 0.75291 0.77379 0.78781 0.81030 Alpha virt. eigenvalues -- 0.82261 0.84552 0.87347 0.89088 0.90707 Alpha virt. eigenvalues -- 0.91434 0.93588 0.95310 0.96956 1.01137 Alpha virt. eigenvalues -- 1.02386 1.04540 1.05743 1.07090 1.09970 Alpha virt. eigenvalues -- 1.12149 1.14548 1.17264 1.18953 1.20848 Alpha virt. eigenvalues -- 1.23250 1.23721 1.25486 1.27693 1.29212 Alpha virt. eigenvalues -- 1.30105 1.31252 1.31606 1.34038 1.38590 Alpha virt. eigenvalues -- 1.38838 1.39738 1.39986 1.41718 1.45639 Alpha virt. eigenvalues -- 1.47299 1.48588 1.49189 1.50206 1.52294 Alpha virt. eigenvalues -- 1.58024 1.66608 1.67340 1.69517 1.70893 Alpha virt. eigenvalues -- 1.72826 1.76231 1.79944 1.81881 1.83360 Alpha virt. eigenvalues -- 1.84423 1.85611 1.86234 1.88299 1.89850 Alpha virt. eigenvalues -- 1.92586 1.94719 1.96156 1.99132 2.01769 Alpha virt. eigenvalues -- 2.04242 2.07624 2.09462 2.13548 2.14702 Alpha virt. eigenvalues -- 2.16243 2.17668 2.21145 2.22207 2.23635 Alpha virt. eigenvalues -- 2.25251 2.26050 2.26551 2.28117 2.30181 Alpha virt. eigenvalues -- 2.32125 2.33061 2.35847 2.36176 2.37929 Alpha virt. eigenvalues -- 2.40348 2.41737 2.44484 2.44989 2.46935 Alpha virt. eigenvalues -- 2.52224 2.55836 2.56876 2.61348 2.64118 Alpha virt. eigenvalues -- 2.72563 2.74208 2.74765 2.77049 2.78316 Alpha virt. eigenvalues -- 2.80607 2.81581 2.82759 2.83715 2.85109 Alpha virt. eigenvalues -- 2.86571 2.89641 2.91884 2.99932 3.02761 Alpha virt. eigenvalues -- 3.11892 3.19956 3.21987 3.23058 3.25781 Alpha virt. eigenvalues -- 3.27584 3.28609 3.32006 3.34378 3.38568 Alpha virt. eigenvalues -- 3.38846 3.41071 3.44288 3.45041 3.45803 Alpha virt. eigenvalues -- 3.49111 3.51547 3.53114 3.54995 3.55886 Alpha virt. eigenvalues -- 3.56954 3.59761 3.61071 3.62667 3.63820 Alpha virt. eigenvalues -- 3.64828 3.66618 3.68778 3.74330 3.75871 Alpha virt. eigenvalues -- 3.79425 3.81484 3.86283 3.89821 3.92638 Alpha virt. eigenvalues -- 4.18839 4.19488 4.21265 4.22506 4.23418 Alpha virt. eigenvalues -- 4.27906 4.31321 4.39615 4.41750 4.42403 Alpha virt. eigenvalues -- 4.46274 5.98006 6.39843 6.43016 6.48871 Alpha virt. eigenvalues -- 9.10147 9.10412 9.22896 9.28033 9.46736 Alpha virt. eigenvalues -- 11.54147 11.68304 11.73872 23.84951 23.89916 Alpha virt. eigenvalues -- 23.96678 23.99098 24.01648 24.05152 66.89882 Alpha virt. eigenvalues -- 141.47701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564997 0.297915 0.092869 -0.119434 0.139354 -0.027328 2 Si 0.297915 11.497221 0.259021 -0.067216 -0.131143 -0.003115 3 C 0.092869 0.259021 5.711716 0.045355 -0.023381 0.011705 4 C -0.119434 -0.067216 0.045355 5.393044 0.110721 -0.037329 5 C 0.139354 -0.131143 -0.023381 0.110721 5.464208 0.412061 6 H -0.027328 -0.003115 0.011705 -0.037329 0.412061 0.606578 7 H -0.058311 0.025329 -0.015456 -0.033003 0.417634 -0.039845 8 H -0.000739 0.023627 -0.075739 0.468305 -0.076115 -0.008206 9 H 0.013294 0.002186 -0.017953 0.386511 -0.027265 -0.000989 10 H -0.010083 -0.016241 0.392677 -0.039973 0.015234 -0.000182 11 H -0.005503 -0.024397 0.394615 -0.029196 0.016800 -0.000181 12 F 0.034492 0.308706 0.027461 -0.021032 -0.021093 -0.000085 13 C -0.042660 0.287457 -0.028399 0.030122 -0.034039 -0.001336 14 C -0.019850 -0.043852 -0.017282 0.021491 0.033810 0.000582 15 H -0.002673 0.006504 -0.002749 -0.001615 -0.000469 0.000027 16 H 0.001400 -0.002505 0.000427 0.001053 -0.000641 -0.000002 17 H -0.002143 0.006681 0.000540 -0.004304 0.000574 0.000003 18 H -0.008926 -0.022845 -0.000573 -0.000514 0.000969 -0.000000 19 H 0.001409 -0.008196 -0.013369 -0.000729 -0.000806 0.000011 20 H 0.391114 -0.046109 -0.003171 0.014642 0.005554 -0.001839 21 H 0.397752 0.019860 -0.016199 0.021176 -0.085956 -0.011280 7 8 9 10 11 12 1 C -0.058311 -0.000739 0.013294 -0.010083 -0.005503 0.034492 2 Si 0.025329 0.023627 0.002186 -0.016241 -0.024397 0.308706 3 C -0.015456 -0.075739 -0.017953 0.392677 0.394615 0.027461 4 C -0.033003 0.468305 0.386511 -0.039973 -0.029196 -0.021032 5 C 0.417634 -0.076115 -0.027265 0.015234 0.016800 -0.021093 6 H -0.039845 -0.008206 -0.000989 -0.000182 -0.000181 -0.000085 7 H 0.592584 0.007940 -0.008192 0.000918 -0.000212 -0.000990 8 H 0.007940 0.600036 -0.039809 0.007407 -0.010779 -0.000140 9 H -0.008192 -0.039809 0.604780 -0.011746 -0.000572 -0.000026 10 H 0.000918 0.007407 -0.011746 0.561339 -0.030132 -0.002423 11 H -0.000212 -0.010779 -0.000572 -0.030132 0.572472 0.000760 12 F -0.000990 -0.000140 -0.000026 -0.002423 0.000760 9.230787 13 C -0.000009 -0.000998 -0.000668 -0.003029 0.007339 -0.063630 14 C -0.000456 -0.000225 -0.000050 0.003378 -0.006188 0.014863 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000117 -0.000054 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000007 0.000148 0.000030 0.000001 0.000860 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000384 19 H 0.000006 0.000039 -0.000004 0.000087 0.000718 0.000983 20 H -0.009033 -0.000133 -0.000195 -0.000028 0.000028 -0.001231 21 H 0.007832 0.000596 -0.000094 -0.000172 -0.000105 0.000802 13 14 15 16 17 18 1 C -0.042660 -0.019850 -0.002673 0.001400 -0.002143 -0.008926 2 Si 0.287457 -0.043852 0.006504 -0.002505 0.006681 -0.022845 3 C -0.028399 -0.017282 -0.002749 0.000427 0.000540 -0.000573 4 C 0.030122 0.021491 -0.001615 0.001053 -0.004304 -0.000514 5 C -0.034039 0.033810 -0.000469 -0.000641 0.000574 0.000969 6 H -0.001336 0.000582 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000009 -0.000456 0.000005 0.000000 0.000007 0.000010 8 H -0.000998 -0.000225 -0.000041 -0.000009 0.000148 0.000008 9 H -0.000668 -0.000050 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003029 0.003378 -0.000030 0.000002 0.000001 -0.000050 11 H 0.007339 -0.006188 0.000117 -0.000100 0.000860 -0.000056 12 F -0.063630 0.014863 -0.000054 -0.000152 -0.000046 -0.000384 13 C 5.910535 -0.212506 -0.057413 -0.007451 -0.062764 0.408483 14 C -0.212506 5.461155 0.427037 0.384124 0.430070 -0.037731 15 H -0.057413 0.427037 0.575752 -0.031092 -0.034840 -0.005500 16 H -0.007451 0.384124 -0.031092 0.579654 -0.031173 -0.007500 17 H -0.062764 0.430070 -0.034840 -0.031173 0.573121 0.007623 18 H 0.408483 -0.037731 -0.005500 -0.007500 0.007623 0.572025 19 H 0.393007 -0.035307 0.007538 -0.008028 -0.004738 -0.031800 20 H -0.000870 0.004179 -0.000065 -0.000002 -0.000017 0.000081 21 H 0.006312 -0.009476 0.002361 -0.000077 0.000164 0.000772 19 20 21 1 C 0.001409 0.391114 0.397752 2 Si -0.008196 -0.046109 0.019860 3 C -0.013369 -0.003171 -0.016199 4 C -0.000729 0.014642 0.021176 5 C -0.000806 0.005554 -0.085956 6 H 0.000011 -0.001839 -0.011280 7 H 0.000006 -0.009033 0.007832 8 H 0.000039 -0.000133 0.000596 9 H -0.000004 -0.000195 -0.000094 10 H 0.000087 -0.000028 -0.000172 11 H 0.000718 0.000028 -0.000105 12 F 0.000983 -0.001231 0.000802 13 C 0.393007 -0.000870 0.006312 14 C -0.035307 0.004179 -0.009476 15 H 0.007538 -0.000065 0.002361 16 H -0.008028 -0.000002 -0.000077 17 H -0.004738 -0.000017 0.000164 18 H -0.031800 0.000081 0.000772 19 H 0.571099 -0.000091 -0.000056 20 H -0.000091 0.559684 -0.031348 21 H -0.000056 -0.031348 0.581083 Mulliken charges: 1 1 C -0.636945 2 Si 1.631115 3 C -0.722117 4 C -0.138075 5 C -0.216010 6 H 0.100750 7 H 0.113243 8 H 0.104828 9 H 0.100758 10 H 0.133046 11 H 0.113711 12 F -0.507569 13 C -0.527485 14 C -0.397765 15 H 0.117202 16 H 0.122073 17 H 0.120204 18 H 0.125902 19 H 0.128228 20 H 0.118851 21 H 0.116054 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402040 2 Si 1.631115 3 C -0.475359 4 C 0.067510 5 C -0.002017 12 F -0.507569 13 C -0.273355 14 C -0.038285 APT charges: 1 1 C -0.291459 2 Si 1.590073 3 C -0.290628 4 C 0.115986 5 C 0.116857 6 H -0.057821 7 H -0.039650 8 H -0.043232 9 H -0.053862 10 H -0.016228 11 H -0.003358 12 F -0.713580 13 C -0.273556 14 C 0.085221 15 H -0.014578 16 H -0.033019 17 H -0.014566 18 H -0.021003 19 H -0.022788 20 H -0.010599 21 H -0.008210 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310269 2 Si 1.590073 3 C -0.310215 4 C 0.018892 5 C 0.019387 12 F -0.713580 13 C -0.317346 14 C 0.023058 Electronic spatial extent (au): = 1261.2044 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1626 Y= -1.8900 Z= 0.2149 Tot= 1.9091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2481 YY= -63.3012 ZZ= -57.1693 XY= 0.9035 XZ= -0.1862 YZ= 0.5816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6581 YY= -4.3950 ZZ= 1.7369 XY= 0.9035 XZ= -0.1862 YZ= 0.5816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6119 YYY= 2.5798 ZZZ= -1.9686 XYY= 1.7455 XXY= 7.1057 XXZ= -1.6051 XZZ= -2.3470 YZZ= 6.5753 YYZ= 1.9051 XYZ= -1.0110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3228 YYYY= -477.0472 ZZZZ= -333.1912 XXXY= -3.1215 XXXZ= -3.3358 YYYX= -1.3751 YYYZ= 0.3013 ZZZX= 1.0014 ZZZY= -3.3524 XXYY= -232.4069 XXZZ= -211.0704 YYZZ= -123.8525 XXYZ= -2.4013 YYXZ= 1.3062 ZZXY= -1.3163 N-N= 4.865725602076D+02 E-N=-2.449447620053D+03 KE= 6.240364994728D+02 Exact polarizability: 102.748 -1.179 85.449 0.209 0.947 86.927 Approx polarizability: 131.156 -1.742 123.918 0.038 -0.109 124.115 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 -0.000000266 0.000065267 -0.000154342 2 14 0.000179164 -0.000012021 0.000649415 3 6 -0.000087871 -0.000080508 -0.000147560 4 6 -0.000103007 0.000167137 0.000108212 5 6 0.000180829 -0.000236652 0.000050562 6 1 0.000067031 0.000031001 0.000001363 7 1 -0.000039931 0.000003204 -0.000041811 8 1 -0.000013537 0.000008076 -0.000025052 9 1 0.000001255 0.000022053 0.000020832 10 1 -0.000018781 0.000018820 0.000010052 11 1 0.000060651 -0.000037287 -0.000035454 12 9 -0.000017214 0.000026188 -0.000041735 13 6 -0.000139637 -0.000253020 -0.000590103 14 6 0.000202087 0.000311527 0.000495575 15 1 -0.000062498 -0.000246802 -0.000053268 16 1 -0.000001806 0.000091368 -0.000142848 17 1 -0.000006920 0.000221314 -0.000098608 18 1 0.000199359 0.000091974 -0.000003265 19 1 -0.000309302 -0.000223814 0.000045671 20 1 -0.000020694 0.000007543 -0.000013530 21 1 -0.000068913 0.000024630 -0.000034104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649415 RMS 0.000171532 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 486.5448784523 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000104 -0.000035 -0.000005 Rot= 1.000000 -0.000002 -0.000002 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) = -626.034456347 A.U. after 7 cycles NFock= 7 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 0.62925001D+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= 6.63D+01 1.75D+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= 4.46D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.09D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.20D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10959 -24.64771 -10.17173 -10.17090 -10.17085 Alpha occ. eigenvalues -- -10.16112 -10.15276 -10.15254 -5.27955 -3.64036 Alpha occ. eigenvalues -- -3.63683 -3.63615 -1.16466 -0.80770 -0.76250 Alpha occ. eigenvalues -- -0.71202 -0.65123 -0.62401 -0.57003 -0.51302 Alpha occ. eigenvalues -- -0.47212 -0.46859 -0.45066 -0.43855 -0.43131 Alpha occ. eigenvalues -- -0.42200 -0.41146 -0.37801 -0.37629 -0.36816 Alpha occ. eigenvalues -- -0.35949 -0.35476 -0.34035 -0.33043 -0.28904 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01415 0.01738 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04261 0.04941 0.05361 0.05667 Alpha virt. eigenvalues -- 0.06871 0.07177 0.07511 0.08868 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10226 0.10449 0.10902 0.12181 Alpha virt. eigenvalues -- 0.12246 0.12925 0.13104 0.13631 0.14210 Alpha virt. eigenvalues -- 0.14390 0.14941 0.15263 0.16133 0.17422 Alpha virt. eigenvalues -- 0.17594 0.18214 0.19559 0.20342 0.20782 Alpha virt. eigenvalues -- 0.21188 0.21876 0.22976 0.23767 0.24736 Alpha virt. eigenvalues -- 0.25462 0.26343 0.27782 0.28762 0.29167 Alpha virt. eigenvalues -- 0.29818 0.30380 0.31736 0.33201 0.34115 Alpha virt. eigenvalues -- 0.34234 0.34813 0.35652 0.36653 0.38199 Alpha virt. eigenvalues -- 0.38774 0.39371 0.41732 0.42034 0.43345 Alpha virt. eigenvalues -- 0.44571 0.46475 0.46956 0.47231 0.48659 Alpha virt. eigenvalues -- 0.52112 0.53039 0.53805 0.54490 0.55799 Alpha virt. eigenvalues -- 0.56747 0.57590 0.59118 0.60153 0.61170 Alpha virt. eigenvalues -- 0.62019 0.62499 0.63751 0.64076 0.65511 Alpha virt. eigenvalues -- 0.66368 0.67388 0.67767 0.70192 0.71174 Alpha virt. eigenvalues -- 0.71532 0.72967 0.73686 0.74208 0.74959 Alpha virt. eigenvalues -- 0.75110 0.75307 0.77363 0.78795 0.81030 Alpha virt. eigenvalues -- 0.82259 0.84549 0.87337 0.89117 0.90651 Alpha virt. eigenvalues -- 0.91381 0.93563 0.95378 0.96958 1.01132 Alpha virt. eigenvalues -- 1.02410 1.04589 1.05727 1.07069 1.09977 Alpha virt. eigenvalues -- 1.12099 1.14535 1.17271 1.18946 1.20841 Alpha virt. eigenvalues -- 1.23259 1.23737 1.25489 1.27686 1.29226 Alpha virt. eigenvalues -- 1.30093 1.31256 1.31584 1.34058 1.38585 Alpha virt. eigenvalues -- 1.38836 1.39744 1.39991 1.41710 1.45636 Alpha virt. eigenvalues -- 1.47284 1.48573 1.49196 1.50197 1.52300 Alpha virt. eigenvalues -- 1.58036 1.66648 1.67310 1.69520 1.70867 Alpha virt. eigenvalues -- 1.72962 1.76186 1.79926 1.81805 1.83297 Alpha virt. eigenvalues -- 1.84383 1.85616 1.86232 1.88289 1.89904 Alpha virt. eigenvalues -- 1.92591 1.94754 1.96277 1.99001 2.01790 Alpha virt. eigenvalues -- 2.04171 2.07654 2.09455 2.13575 2.14779 Alpha virt. eigenvalues -- 2.16221 2.17626 2.21122 2.22218 2.23657 Alpha virt. eigenvalues -- 2.25218 2.26039 2.26561 2.28115 2.30195 Alpha virt. eigenvalues -- 2.32169 2.32984 2.35849 2.36226 2.37933 Alpha virt. eigenvalues -- 2.40353 2.41722 2.44532 2.44934 2.46918 Alpha virt. eigenvalues -- 2.52281 2.55861 2.56851 2.61333 2.64022 Alpha virt. eigenvalues -- 2.72488 2.74234 2.74758 2.77017 2.78303 Alpha virt. eigenvalues -- 2.80623 2.81569 2.82771 2.83664 2.85079 Alpha virt. eigenvalues -- 2.86568 2.89615 2.91874 2.99959 3.02755 Alpha virt. eigenvalues -- 3.11779 3.19939 3.21918 3.22952 3.25810 Alpha virt. eigenvalues -- 3.27567 3.28641 3.31934 3.34380 3.38685 Alpha virt. eigenvalues -- 3.39011 3.41070 3.44242 3.44985 3.45817 Alpha virt. eigenvalues -- 3.49143 3.51572 3.53073 3.55015 3.55901 Alpha virt. eigenvalues -- 3.56938 3.59720 3.61053 3.62658 3.63826 Alpha virt. eigenvalues -- 3.64851 3.66633 3.68754 3.74368 3.75855 Alpha virt. eigenvalues -- 3.79411 3.81502 3.86253 3.89842 3.92628 Alpha virt. eigenvalues -- 4.18857 4.19511 4.21232 4.22488 4.23416 Alpha virt. eigenvalues -- 4.27882 4.31313 4.39480 4.41569 4.42339 Alpha virt. eigenvalues -- 4.46299 5.98011 6.39852 6.43022 6.48874 Alpha virt. eigenvalues -- 9.10160 9.10422 9.22913 9.28042 9.46741 Alpha virt. eigenvalues -- 11.54145 11.68280 11.73885 23.84951 23.89829 Alpha virt. eigenvalues -- 23.96679 23.99102 24.01620 24.05157 66.89891 Alpha virt. eigenvalues -- 141.47713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565843 0.298370 0.092820 -0.119501 0.138428 -0.027257 2 Si 0.298370 11.495668 0.258566 -0.067420 -0.130059 -0.003166 3 C 0.092820 0.258566 5.711387 0.046476 -0.024091 0.011728 4 C -0.119501 -0.067420 0.046476 5.392283 0.110358 -0.037398 5 C 0.138428 -0.130059 -0.024091 0.110358 5.465608 0.412223 6 H -0.027257 -0.003166 0.011728 -0.037398 0.412223 0.606348 7 H -0.058309 0.025284 -0.015585 -0.032825 0.417518 -0.039855 8 H -0.000688 0.023635 -0.075870 0.468457 -0.076225 -0.008154 9 H 0.013376 0.002162 -0.017834 0.386450 -0.027449 -0.000990 10 H -0.010094 -0.016222 0.392564 -0.040004 0.015347 -0.000182 11 H -0.005428 -0.024309 0.394893 -0.029391 0.016733 -0.000181 12 F 0.034476 0.308816 0.027350 -0.020877 -0.021195 -0.000085 13 C -0.042846 0.287331 -0.027838 0.030145 -0.034051 -0.001344 14 C -0.020129 -0.043756 -0.017362 0.021377 0.033782 0.000583 15 H -0.002768 0.006563 -0.002675 -0.001698 -0.000339 0.000026 16 H 0.001412 -0.002451 0.000430 0.001063 -0.000653 -0.000002 17 H -0.002150 0.006387 0.000508 -0.004268 0.000629 0.000003 18 H -0.008910 -0.022623 -0.000557 -0.000534 0.000971 -0.000000 19 H 0.001400 -0.008183 -0.013218 -0.000744 -0.000752 0.000010 20 H 0.390833 -0.046049 -0.003156 0.014624 0.005746 -0.001847 21 H 0.397866 0.019410 -0.016236 0.021380 -0.085989 -0.011263 7 8 9 10 11 12 1 C -0.058309 -0.000688 0.013376 -0.010094 -0.005428 0.034476 2 Si 0.025284 0.023635 0.002162 -0.016222 -0.024309 0.308816 3 C -0.015585 -0.075870 -0.017834 0.392564 0.394893 0.027350 4 C -0.032825 0.468457 0.386450 -0.040004 -0.029391 -0.020877 5 C 0.417518 -0.076225 -0.027449 0.015347 0.016733 -0.021195 6 H -0.039855 -0.008154 -0.000990 -0.000182 -0.000181 -0.000085 7 H 0.592621 0.007945 -0.008225 0.000921 -0.000213 -0.000995 8 H 0.007945 0.600077 -0.039816 0.007414 -0.010835 -0.000141 9 H -0.008225 -0.039816 0.604908 -0.011740 -0.000574 -0.000025 10 H 0.000921 0.007414 -0.011740 0.561306 -0.030136 -0.002418 11 H -0.000213 -0.010835 -0.000574 -0.030136 0.572482 0.000764 12 F -0.000995 -0.000141 -0.000025 -0.002418 0.000764 9.230978 13 C 0.000012 -0.000964 -0.000666 -0.003015 0.007280 -0.063693 14 C -0.000454 -0.000241 -0.000053 0.003379 -0.006211 0.014738 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000053 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000006 0.000148 0.000030 0.000001 0.000865 -0.000049 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000056 -0.000414 19 H 0.000005 0.000039 -0.000004 0.000089 0.000714 0.000972 20 H -0.008997 -0.000133 -0.000195 -0.000028 0.000028 -0.001213 21 H 0.007833 0.000594 -0.000095 -0.000172 -0.000106 0.000799 13 14 15 16 17 18 1 C -0.042846 -0.020129 -0.002768 0.001412 -0.002150 -0.008910 2 Si 0.287331 -0.043756 0.006563 -0.002451 0.006387 -0.022623 3 C -0.027838 -0.017362 -0.002675 0.000430 0.000508 -0.000557 4 C 0.030145 0.021377 -0.001698 0.001063 -0.004268 -0.000534 5 C -0.034051 0.033782 -0.000339 -0.000653 0.000629 0.000971 6 H -0.001344 0.000583 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000012 -0.000454 0.000005 0.000000 0.000006 0.000010 8 H -0.000964 -0.000241 -0.000039 -0.000010 0.000148 0.000008 9 H -0.000666 -0.000053 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003015 0.003379 -0.000029 0.000002 0.000001 -0.000051 11 H 0.007280 -0.006211 0.000118 -0.000101 0.000865 -0.000056 12 F -0.063693 0.014738 -0.000053 -0.000152 -0.000049 -0.000414 13 C 5.906307 -0.208932 -0.056375 -0.008160 -0.062530 0.408387 14 C -0.208932 5.458708 0.426599 0.384372 0.430114 -0.037870 15 H -0.056375 0.426599 0.574965 -0.030974 -0.034830 -0.005420 16 H -0.008160 0.384372 -0.030974 0.579955 -0.031206 -0.007502 17 H -0.062530 0.430114 -0.034830 -0.031206 0.572920 0.007599 18 H 0.408387 -0.037870 -0.005420 -0.007502 0.007599 0.572143 19 H 0.393594 -0.035501 0.007447 -0.008095 -0.004738 -0.031833 20 H -0.000903 0.004172 -0.000063 -0.000002 -0.000017 0.000082 21 H 0.006355 -0.009276 0.002310 -0.000077 0.000161 0.000772 19 20 21 1 C 0.001400 0.390833 0.397866 2 Si -0.008183 -0.046049 0.019410 3 C -0.013218 -0.003156 -0.016236 4 C -0.000744 0.014624 0.021380 5 C -0.000752 0.005746 -0.085989 6 H 0.000010 -0.001847 -0.011263 7 H 0.000005 -0.008997 0.007833 8 H 0.000039 -0.000133 0.000594 9 H -0.000004 -0.000195 -0.000095 10 H 0.000089 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000972 -0.001213 0.000799 13 C 0.393594 -0.000903 0.006355 14 C -0.035501 0.004172 -0.009276 15 H 0.007447 -0.000063 0.002310 16 H -0.008095 -0.000002 -0.000077 17 H -0.004738 -0.000017 0.000161 18 H -0.031833 0.000082 0.000772 19 H 0.570902 -0.000091 -0.000059 20 H -0.000091 0.559548 -0.031307 21 H -0.000059 -0.031307 0.580869 Mulliken charges: 1 1 C -0.636744 2 Si 1.632048 3 C -0.722298 4 C -0.137953 5 C -0.216540 6 H 0.100804 7 H 0.113297 8 H 0.104798 9 H 0.100733 10 H 0.133070 11 H 0.113664 12 F -0.507584 13 C -0.528093 14 C -0.398039 15 H 0.117233 16 H 0.122152 17 H 0.120417 18 H 0.125790 19 H 0.128044 20 H 0.118969 21 H 0.116232 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401542 2 Si 1.632048 3 C -0.475564 4 C 0.067578 5 C -0.002440 12 F -0.507584 13 C -0.274258 14 C -0.038238 APT charges: 1 1 C -0.291354 2 Si 1.590261 3 C -0.290568 4 C 0.116017 5 C 0.116805 6 H -0.057637 7 H -0.039653 8 H -0.043253 9 H -0.053971 10 H -0.016323 11 H -0.003288 12 F -0.713846 13 C -0.273595 14 C 0.084759 15 H -0.014300 16 H -0.033295 17 H -0.014586 18 H -0.021255 19 H -0.022282 20 H -0.010550 21 H -0.008088 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309991 2 Si 1.590261 3 C -0.310179 4 C 0.018793 5 C 0.019515 12 F -0.713846 13 C -0.317132 14 C 0.022578 Electronic spatial extent (au): = 1261.3251 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1641 Y= -1.8929 Z= 0.2197 Tot= 1.9127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2356 YY= -63.3061 ZZ= -57.1660 XY= 0.9019 XZ= -0.1735 YZ= 0.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6670 YY= -4.4035 ZZ= 1.7366 XY= 0.9019 XZ= -0.1735 YZ= 0.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6333 YYY= 2.5644 ZZZ= -1.9429 XYY= 1.7653 XXY= 7.1372 XXZ= -1.6381 XZZ= -2.3529 YZZ= 6.5608 YYZ= 1.9240 XYZ= -1.0215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2124 YYYY= -477.1653 ZZZZ= -333.1636 XXXY= -3.3226 XXXZ= -3.0869 YYYX= -1.3873 YYYZ= 0.2554 ZZZX= 1.0029 ZZZY= -3.3598 XXYY= -232.5835 XXZZ= -211.0775 YYZZ= -123.8118 XXYZ= -2.4052 YYXZ= 1.2651 ZZXY= -1.2978 N-N= 4.865448784523D+02 E-N=-2.449392812263D+03 KE= 6.240344928732D+02 Exact polarizability: 102.746 -1.183 85.469 0.211 0.954 86.925 Approx polarizability: 131.150 -1.760 123.952 0.044 -0.092 124.103 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 -0.000090294 -0.000031370 -0.000009113 2 14 -0.000059258 0.000138669 0.000027029 3 6 -0.000139552 0.000041177 -0.000057991 4 6 0.000092599 0.000024494 0.000079223 5 6 0.000067837 -0.000021759 -0.000106264 6 1 0.000015687 -0.000025887 -0.000040307 7 1 -0.000025602 0.000036879 0.000070879 8 1 0.000058144 0.000002547 0.000091467 9 1 -0.000021496 -0.000002618 -0.000036536 10 1 0.000086544 -0.000051500 0.000001859 11 1 -0.000036324 0.000047617 -0.000023848 12 9 0.000101074 0.000033203 -0.000007318 13 6 -0.000024487 -0.001414453 0.000097313 14 6 -0.000552062 0.001023784 -0.000051817 15 1 0.000142744 0.000193020 -0.000050288 16 1 0.000028637 -0.000240789 0.000012023 17 1 0.000146208 0.000216739 0.000004114 18 1 0.000118206 0.000007930 -0.000005537 19 1 0.000101982 -0.000000174 0.000001490 20 1 0.000080380 -0.000017281 -0.000002642 21 1 -0.000090967 0.000039772 0.000006264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414453 RMS 0.000243415 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 486.6134010564 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000104 0.000035 0.000005 Rot= 1.000000 0.000002 0.000002 -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) = -626.034456303 A.U. after 7 cycles NFock= 7 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 0.63023575D+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= 6.63D+01 1.75D+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= 4.45D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.07D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 5.16D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10970 -24.64793 -10.17174 -10.17087 -10.17060 Alpha occ. eigenvalues -- -10.16087 -10.15280 -10.15256 -5.27966 -3.64046 Alpha occ. eigenvalues -- -3.63693 -3.63627 -1.16486 -0.80770 -0.76334 Alpha occ. eigenvalues -- -0.71195 -0.65127 -0.62386 -0.57003 -0.51310 Alpha occ. eigenvalues -- -0.47219 -0.46862 -0.45104 -0.43883 -0.43133 Alpha occ. eigenvalues -- -0.42232 -0.41159 -0.37888 -0.37619 -0.36808 Alpha occ. eigenvalues -- -0.35893 -0.35467 -0.34041 -0.33045 -0.28887 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00841 0.00790 0.01414 0.01733 0.02559 Alpha virt. eigenvalues -- 0.03856 0.04257 0.04937 0.05361 0.05668 Alpha virt. eigenvalues -- 0.06878 0.07185 0.07506 0.08869 0.09006 Alpha virt. eigenvalues -- 0.09892 0.10219 0.10444 0.10894 0.12182 Alpha virt. eigenvalues -- 0.12253 0.12925 0.13107 0.13627 0.14209 Alpha virt. eigenvalues -- 0.14392 0.14940 0.15247 0.16158 0.17426 Alpha virt. eigenvalues -- 0.17598 0.18216 0.19571 0.20327 0.20775 Alpha virt. eigenvalues -- 0.21176 0.21953 0.22983 0.23765 0.24742 Alpha virt. eigenvalues -- 0.25464 0.26366 0.27774 0.28769 0.29153 Alpha virt. eigenvalues -- 0.29828 0.30375 0.31746 0.33210 0.34113 Alpha virt. eigenvalues -- 0.34242 0.34826 0.35679 0.36667 0.38195 Alpha virt. eigenvalues -- 0.38777 0.39359 0.41732 0.42011 0.43329 Alpha virt. eigenvalues -- 0.44562 0.46496 0.46946 0.47252 0.48664 Alpha virt. eigenvalues -- 0.52125 0.53039 0.53799 0.54459 0.55806 Alpha virt. eigenvalues -- 0.56772 0.57616 0.59155 0.60169 0.61164 Alpha virt. eigenvalues -- 0.62011 0.62491 0.63779 0.64065 0.65575 Alpha virt. eigenvalues -- 0.66375 0.67403 0.67788 0.70182 0.71182 Alpha virt. eigenvalues -- 0.71515 0.72961 0.73705 0.74220 0.74972 Alpha virt. eigenvalues -- 0.75092 0.75298 0.77340 0.78790 0.81010 Alpha virt. eigenvalues -- 0.82275 0.84568 0.87351 0.89132 0.90758 Alpha virt. eigenvalues -- 0.91406 0.93622 0.95313 0.96956 1.01122 Alpha virt. eigenvalues -- 1.02380 1.04560 1.05712 1.07085 1.09988 Alpha virt. eigenvalues -- 1.12141 1.14538 1.17295 1.18972 1.20871 Alpha virt. eigenvalues -- 1.23250 1.23705 1.25529 1.27663 1.29229 Alpha virt. eigenvalues -- 1.30118 1.31259 1.31653 1.34048 1.38583 Alpha virt. eigenvalues -- 1.38832 1.39737 1.39980 1.41730 1.45643 Alpha virt. eigenvalues -- 1.47325 1.48583 1.49183 1.50200 1.52304 Alpha virt. eigenvalues -- 1.58025 1.66672 1.67323 1.69513 1.70844 Alpha virt. eigenvalues -- 1.72836 1.76234 1.79947 1.81878 1.83372 Alpha virt. eigenvalues -- 1.84420 1.85661 1.86245 1.88322 1.89817 Alpha virt. eigenvalues -- 1.92660 1.94748 1.96138 1.99018 2.01759 Alpha virt. eigenvalues -- 2.04257 2.07623 2.09461 2.13566 2.14744 Alpha virt. eigenvalues -- 2.16226 2.17727 2.21148 2.22200 2.23666 Alpha virt. eigenvalues -- 2.25201 2.26057 2.26532 2.28146 2.30203 Alpha virt. eigenvalues -- 2.32114 2.33084 2.35840 2.36200 2.37931 Alpha virt. eigenvalues -- 2.40361 2.41735 2.44500 2.44937 2.47005 Alpha virt. eigenvalues -- 2.52218 2.55784 2.56855 2.61381 2.64227 Alpha virt. eigenvalues -- 2.72605 2.74236 2.74767 2.77035 2.78323 Alpha virt. eigenvalues -- 2.80583 2.81604 2.82767 2.83671 2.85179 Alpha virt. eigenvalues -- 2.86584 2.89661 2.91938 2.99940 3.02739 Alpha virt. eigenvalues -- 3.12051 3.20058 3.22039 3.23216 3.25876 Alpha virt. eigenvalues -- 3.27580 3.28622 3.32100 3.34373 3.38485 Alpha virt. eigenvalues -- 3.38699 3.41015 3.44268 3.45078 3.45802 Alpha virt. eigenvalues -- 3.49109 3.51526 3.53052 3.55044 3.55865 Alpha virt. eigenvalues -- 3.56963 3.59750 3.61097 3.62678 3.63862 Alpha virt. eigenvalues -- 3.64868 3.66571 3.68752 3.74348 3.75842 Alpha virt. eigenvalues -- 3.79445 3.81471 3.86347 3.89812 3.92632 Alpha virt. eigenvalues -- 4.18872 4.19490 4.21293 4.22539 4.23409 Alpha virt. eigenvalues -- 4.27893 4.31308 4.39769 4.42004 4.42667 Alpha virt. eigenvalues -- 4.46292 5.98016 6.39841 6.43009 6.48866 Alpha virt. eigenvalues -- 9.10137 9.10406 9.22890 9.28021 9.46727 Alpha virt. eigenvalues -- 11.54147 11.68328 11.73853 23.84947 23.90101 Alpha virt. eigenvalues -- 23.96664 23.99111 24.01650 24.05154 66.89873 Alpha virt. eigenvalues -- 141.47700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565669 0.297688 0.093334 -0.119756 0.139999 -0.027175 2 Si 0.297688 11.496980 0.258749 -0.067051 -0.130667 -0.003134 3 C 0.093334 0.258749 5.709019 0.046178 -0.022735 0.011741 4 C -0.119756 -0.067051 0.046178 5.393758 0.109681 -0.037379 5 C 0.139999 -0.130667 -0.022735 0.109681 5.463346 0.412057 6 H -0.027175 -0.003134 0.011741 -0.037379 0.412057 0.606368 7 H -0.058580 0.025337 -0.015519 -0.033040 0.417919 -0.039858 8 H -0.000868 0.023595 -0.075791 0.468364 -0.076069 -0.008214 9 H 0.013369 0.002235 -0.018165 0.386765 -0.027469 -0.000991 10 H -0.010157 -0.016165 0.392762 -0.040093 0.015298 -0.000184 11 H -0.005395 -0.024239 0.394856 -0.029342 0.016657 -0.000180 12 F 0.034422 0.308612 0.027591 -0.021119 -0.020990 -0.000085 13 C -0.042709 0.287481 -0.027560 0.029790 -0.034162 -0.001343 14 C -0.019963 -0.043115 -0.017645 0.021692 0.033647 0.000584 15 H -0.002698 0.006838 -0.002726 -0.001655 -0.000520 0.000027 16 H 0.001402 -0.002613 0.000435 0.001053 -0.000632 -0.000002 17 H -0.002156 0.006536 0.000585 -0.004297 0.000570 0.000003 18 H -0.008941 -0.023004 -0.000568 -0.000511 0.000970 -0.000000 19 H 0.001368 -0.008350 -0.013322 -0.000725 -0.000796 0.000011 20 H 0.391107 -0.046020 -0.003204 0.014676 0.005404 -0.001842 21 H 0.397306 0.019686 -0.016282 0.021292 -0.085654 -0.011212 7 8 9 10 11 12 1 C -0.058580 -0.000868 0.013369 -0.010157 -0.005395 0.034422 2 Si 0.025337 0.023595 0.002235 -0.016165 -0.024239 0.308612 3 C -0.015519 -0.075791 -0.018165 0.392762 0.394856 0.027591 4 C -0.033040 0.468364 0.386765 -0.040093 -0.029342 -0.021119 5 C 0.417919 -0.076069 -0.027469 0.015298 0.016657 -0.020990 6 H -0.039858 -0.008214 -0.000991 -0.000184 -0.000180 -0.000085 7 H 0.592604 0.007955 -0.008194 0.000924 -0.000211 -0.000994 8 H 0.007955 0.600053 -0.039819 0.007412 -0.010750 -0.000140 9 H -0.008194 -0.039819 0.604859 -0.011764 -0.000570 -0.000025 10 H 0.000924 0.007412 -0.011764 0.561496 -0.030170 -0.002452 11 H -0.000211 -0.010750 -0.000570 -0.030170 0.572483 0.000761 12 F -0.000994 -0.000140 -0.000025 -0.002452 0.000761 9.230481 13 C -0.000008 -0.001004 -0.000654 -0.003027 0.007392 -0.063433 14 C -0.000445 -0.000180 -0.000062 0.003411 -0.006377 0.014926 15 H 0.000005 -0.000042 -0.000002 -0.000030 0.000119 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000142 0.000031 -0.000001 0.000889 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000054 -0.000380 19 H 0.000006 0.000038 -0.000004 0.000086 0.000715 0.001002 20 H -0.009037 -0.000133 -0.000196 -0.000028 0.000028 -0.001230 21 H 0.007827 0.000600 -0.000095 -0.000171 -0.000106 0.000805 13 14 15 16 17 18 1 C -0.042709 -0.019963 -0.002698 0.001402 -0.002156 -0.008941 2 Si 0.287481 -0.043115 0.006838 -0.002613 0.006536 -0.023004 3 C -0.027560 -0.017645 -0.002726 0.000435 0.000585 -0.000568 4 C 0.029790 0.021692 -0.001655 0.001053 -0.004297 -0.000511 5 C -0.034162 0.033647 -0.000520 -0.000632 0.000570 0.000970 6 H -0.001343 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000008 -0.000445 0.000005 0.000000 0.000007 0.000010 8 H -0.001004 -0.000180 -0.000042 -0.000009 0.000142 0.000008 9 H -0.000654 -0.000062 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003027 0.003411 -0.000030 0.000002 -0.000001 -0.000050 11 H 0.007392 -0.006377 0.000119 -0.000100 0.000889 -0.000054 12 F -0.063433 0.014926 -0.000051 -0.000153 -0.000046 -0.000380 13 C 5.915268 -0.217116 -0.057517 -0.006988 -0.064007 0.407981 14 C -0.217116 5.464599 0.426885 0.383998 0.430783 -0.037647 15 H -0.057517 0.426885 0.576067 -0.031080 -0.034867 -0.005536 16 H -0.006988 0.383998 -0.031080 0.579773 -0.031332 -0.007516 17 H -0.064007 0.430783 -0.034867 -0.031332 0.573916 0.007748 18 H 0.407981 -0.037647 -0.005536 -0.007516 0.007748 0.572532 19 H 0.393423 -0.035538 0.007592 -0.008103 -0.004842 -0.031808 20 H -0.000888 0.004178 -0.000065 -0.000001 -0.000018 0.000078 21 H 0.006354 -0.009405 0.002365 -0.000077 0.000161 0.000774 19 20 21 1 C 0.001368 0.391107 0.397306 2 Si -0.008350 -0.046020 0.019686 3 C -0.013322 -0.003204 -0.016282 4 C -0.000725 0.014676 0.021292 5 C -0.000796 0.005404 -0.085654 6 H 0.000011 -0.001842 -0.011212 7 H 0.000006 -0.009037 0.007827 8 H 0.000038 -0.000133 0.000600 9 H -0.000004 -0.000196 -0.000095 10 H 0.000086 -0.000028 -0.000171 11 H 0.000715 0.000028 -0.000106 12 F 0.001002 -0.001230 0.000805 13 C 0.393423 -0.000888 0.006354 14 C -0.035538 0.004178 -0.009405 15 H 0.007592 -0.000065 0.002365 16 H -0.008103 -0.000001 -0.000077 17 H -0.004842 -0.000018 0.000161 18 H -0.031808 0.000078 0.000774 19 H 0.571201 -0.000090 -0.000056 20 H -0.000090 0.559607 -0.031295 21 H -0.000056 -0.031295 0.580982 Mulliken charges: 1 1 C -0.637265 2 Si 1.630622 3 C -0.721733 4 C -0.138279 5 C -0.215854 6 H 0.100808 7 H 0.113293 8 H 0.104851 9 H 0.100743 10 H 0.132900 11 H 0.113596 12 F -0.507502 13 C -0.527272 14 C -0.397209 15 H 0.116889 16 H 0.121946 17 H 0.120195 18 H 0.125908 19 H 0.128193 20 H 0.118968 21 H 0.116202 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402096 2 Si 1.630622 3 C -0.475237 4 C 0.067315 5 C -0.001753 12 F -0.507502 13 C -0.273171 14 C -0.038178 APT charges: 1 1 C -0.291511 2 Si 1.589830 3 C -0.290849 4 C 0.115986 5 C 0.116889 6 H -0.057659 7 H -0.039643 8 H -0.043281 9 H -0.053948 10 H -0.016323 11 H -0.003342 12 F -0.713394 13 C -0.273108 14 C 0.085643 15 H -0.014554 16 H -0.032975 17 H -0.014858 18 H -0.021598 19 H -0.022577 20 H -0.010538 21 H -0.008191 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310240 2 Si 1.589830 3 C -0.310513 4 C 0.018757 5 C 0.019587 12 F -0.713394 13 C -0.317283 14 C 0.023256 Electronic spatial extent (au): = 1261.0414 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1590 Y= -1.8867 Z= 0.2196 Tot= 1.9061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2488 YY= -63.3087 ZZ= -57.1706 XY= 0.9053 XZ= -0.1725 YZ= 0.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6606 YY= -4.3993 ZZ= 1.7388 XY= 0.9053 XZ= -0.1725 YZ= 0.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5891 YYY= 2.6163 ZZZ= -1.9635 XYY= 1.7507 XXY= 7.0800 XXZ= -1.6396 XZZ= -2.3389 YZZ= 6.5739 YYZ= 1.9326 XYZ= -1.0104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2806 YYYY= -476.8887 ZZZZ= -333.1674 XXXY= -3.0255 XXXZ= -3.0920 YYYX= -1.4042 YYYZ= 0.2206 ZZZX= 0.9877 ZZZY= -3.3350 XXYY= -232.3442 XXZZ= -211.0750 YYZZ= -123.8295 XXYZ= -2.4142 YYXZ= 1.2674 ZZXY= -1.3116 N-N= 4.866134010564D+02 E-N=-2.449530039661D+03 KE= 6.240404224187D+02 Exact polarizability: 102.755 -1.175 85.411 0.212 0.956 86.916 Approx polarizability: 131.176 -1.725 123.859 0.045 -0.092 124.105 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 0.000090007 0.000028744 0.000011195 2 14 0.000059426 -0.000139190 -0.000025335 3 6 0.000139496 -0.000037523 0.000057383 4 6 -0.000092771 -0.000024165 -0.000080339 5 6 -0.000067196 0.000021043 0.000105988 6 1 -0.000015613 0.000023383 0.000039041 7 1 0.000025434 -0.000038371 -0.000068992 8 1 -0.000057919 -0.000001337 -0.000094927 9 1 0.000021175 0.000004818 0.000034921 10 1 -0.000087223 0.000054584 0.000000335 11 1 0.000036279 -0.000043340 0.000023129 12 9 -0.000100809 -0.000032580 0.000012293 13 6 0.000023960 0.001436228 -0.000097442 14 6 0.000546115 -0.001045645 0.000051571 15 1 -0.000145141 -0.000194885 0.000045191 16 1 -0.000019109 0.000242535 -0.000014617 17 1 -0.000148913 -0.000214801 -0.000004274 18 1 -0.000117079 -0.000010647 0.000006108 19 1 -0.000101077 0.000001309 0.000001478 20 1 -0.000080371 0.000012693 0.000004588 21 1 0.000091329 -0.000042854 -0.000007294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436228 RMS 0.000246706 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 486.5613585000 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000019 -0.000021 0.000004 Rot= 1.000000 0.000001 -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) = -626.034456286 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.63033065D+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= 6.63D+01 1.75D+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= 4.46D+00 2.54D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.83D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.06D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.42D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 5.18D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10961 -24.64777 -10.17176 -10.17088 -10.17073 Alpha occ. eigenvalues -- -10.16095 -10.15290 -10.15268 -5.27957 -3.64038 Alpha occ. eigenvalues -- -3.63685 -3.63618 -1.16470 -0.80770 -0.76286 Alpha occ. eigenvalues -- -0.71157 -0.65159 -0.62395 -0.57002 -0.51301 Alpha occ. eigenvalues -- -0.47214 -0.46860 -0.45080 -0.43869 -0.43124 Alpha occ. eigenvalues -- -0.42212 -0.41142 -0.37835 -0.37627 -0.36826 Alpha occ. eigenvalues -- -0.35919 -0.35437 -0.34058 -0.33056 -0.28898 Alpha occ. eigenvalues -- -0.28353 Alpha virt. eigenvalues -- -0.00842 0.00789 0.01416 0.01736 0.02557 Alpha virt. eigenvalues -- 0.03854 0.04259 0.04940 0.05363 0.05667 Alpha virt. eigenvalues -- 0.06877 0.07179 0.07509 0.08869 0.09005 Alpha virt. eigenvalues -- 0.09892 0.10222 0.10445 0.10895 0.12185 Alpha virt. eigenvalues -- 0.12251 0.12927 0.13106 0.13633 0.14209 Alpha virt. eigenvalues -- 0.14388 0.14938 0.15258 0.16146 0.17410 Alpha virt. eigenvalues -- 0.17598 0.18211 0.19567 0.20336 0.20778 Alpha virt. eigenvalues -- 0.21174 0.21918 0.22986 0.23764 0.24750 Alpha virt. eigenvalues -- 0.25462 0.26359 0.27747 0.28757 0.29151 Alpha virt. eigenvalues -- 0.29824 0.30350 0.31749 0.33213 0.34112 Alpha virt. eigenvalues -- 0.34244 0.34819 0.35661 0.36663 0.38202 Alpha virt. eigenvalues -- 0.38780 0.39367 0.41729 0.42021 0.43326 Alpha virt. eigenvalues -- 0.44561 0.46476 0.46934 0.47238 0.48650 Alpha virt. eigenvalues -- 0.52111 0.53044 0.53805 0.54476 0.55827 Alpha virt. eigenvalues -- 0.56751 0.57599 0.59136 0.60141 0.61169 Alpha virt. eigenvalues -- 0.62017 0.62497 0.63759 0.64069 0.65541 Alpha virt. eigenvalues -- 0.66371 0.67391 0.67785 0.70186 0.71181 Alpha virt. eigenvalues -- 0.71529 0.72967 0.73696 0.74219 0.74961 Alpha virt. eigenvalues -- 0.75091 0.75306 0.77351 0.78789 0.81041 Alpha virt. eigenvalues -- 0.82270 0.84556 0.87341 0.89116 0.90697 Alpha virt. eigenvalues -- 0.91399 0.93588 0.95346 0.96973 1.01107 Alpha virt. eigenvalues -- 1.02392 1.04579 1.05718 1.07051 1.09977 Alpha virt. eigenvalues -- 1.12095 1.14523 1.17261 1.18958 1.20865 Alpha virt. eigenvalues -- 1.23270 1.23721 1.25513 1.27673 1.29219 Alpha virt. eigenvalues -- 1.30096 1.31256 1.31620 1.34059 1.38569 Alpha virt. eigenvalues -- 1.38846 1.39737 1.39970 1.41726 1.45634 Alpha virt. eigenvalues -- 1.47308 1.48575 1.49193 1.50203 1.52305 Alpha virt. eigenvalues -- 1.58015 1.66661 1.67301 1.69510 1.70852 Alpha virt. eigenvalues -- 1.72906 1.76201 1.79937 1.81834 1.83332 Alpha virt. eigenvalues -- 1.84367 1.85598 1.86217 1.88324 1.89847 Alpha virt. eigenvalues -- 1.92637 1.94751 1.96216 1.99022 2.01734 Alpha virt. eigenvalues -- 2.04200 2.07651 2.09457 2.13566 2.14762 Alpha virt. eigenvalues -- 2.16229 2.17677 2.21134 2.22202 2.23659 Alpha virt. eigenvalues -- 2.25193 2.26051 2.26539 2.28131 2.30215 Alpha virt. eigenvalues -- 2.32161 2.33027 2.35841 2.36202 2.37935 Alpha virt. eigenvalues -- 2.40371 2.41702 2.44504 2.44939 2.46953 Alpha virt. eigenvalues -- 2.52214 2.55836 2.56881 2.61353 2.64124 Alpha virt. eigenvalues -- 2.72549 2.74226 2.74760 2.77013 2.78304 Alpha virt. eigenvalues -- 2.80630 2.81555 2.82744 2.83658 2.85094 Alpha virt. eigenvalues -- 2.86553 2.89618 2.91895 2.99968 3.02694 Alpha virt. eigenvalues -- 3.11921 3.19973 3.21945 3.23045 3.25870 Alpha virt. eigenvalues -- 3.27648 3.28528 3.32027 3.34431 3.38623 Alpha virt. eigenvalues -- 3.38839 3.41014 3.44243 3.45014 3.45770 Alpha virt. eigenvalues -- 3.49121 3.51545 3.53057 3.55030 3.55877 Alpha virt. eigenvalues -- 3.56952 3.59739 3.61069 3.62708 3.63880 Alpha virt. eigenvalues -- 3.64946 3.66676 3.68748 3.74319 3.75825 Alpha virt. eigenvalues -- 3.79436 3.81500 3.86302 3.89767 3.92550 Alpha virt. eigenvalues -- 4.18868 4.19500 4.21256 4.22514 4.23418 Alpha virt. eigenvalues -- 4.27868 4.31287 4.39369 4.41786 4.42350 Alpha virt. eigenvalues -- 4.46346 5.98018 6.39852 6.43019 6.48874 Alpha virt. eigenvalues -- 9.10153 9.10419 9.22911 9.28031 9.46736 Alpha virt. eigenvalues -- 11.54162 11.68295 11.73860 23.84929 23.89956 Alpha virt. eigenvalues -- 23.96535 23.99177 24.01645 24.05162 66.89889 Alpha virt. eigenvalues -- 141.47715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565113 0.297726 0.092829 -0.119526 0.140391 -0.027055 2 Si 0.297726 11.495332 0.258447 -0.067271 -0.130144 -0.003211 3 C 0.092829 0.258447 5.709625 0.046892 -0.022986 0.011809 4 C -0.119526 -0.067271 0.046892 5.392764 0.109735 -0.037522 5 C 0.140391 -0.130144 -0.022986 0.109735 5.463199 0.412041 6 H -0.027055 -0.003211 0.011809 -0.037522 0.412041 0.606420 7 H -0.058265 0.025337 -0.015766 -0.032879 0.417735 -0.039853 8 H -0.000976 0.023679 -0.075666 0.468612 -0.076342 -0.008296 9 H 0.013447 0.002104 -0.017787 0.386445 -0.027534 -0.001014 10 H -0.010170 -0.016199 0.392547 -0.039814 0.015348 -0.000185 11 H -0.005358 -0.024190 0.394732 -0.029176 0.016589 -0.000181 12 F 0.034337 0.308828 0.027343 -0.020979 -0.020968 -0.000085 13 C -0.042806 0.287636 -0.027621 0.030076 -0.034307 -0.001329 14 C -0.019927 -0.043441 -0.017434 0.021500 0.033648 0.000579 15 H -0.002729 0.006685 -0.002686 -0.001692 -0.000417 0.000027 16 H 0.001405 -0.002528 0.000434 0.001058 -0.000644 -0.000002 17 H -0.002152 0.006461 0.000518 -0.004266 0.000605 0.000003 18 H -0.008907 -0.022804 -0.000567 -0.000523 0.000962 -0.000000 19 H 0.001387 -0.008251 -0.013228 -0.000765 -0.000757 0.000010 20 H 0.390993 -0.045972 -0.003149 0.014570 0.005619 -0.001835 21 H 0.397411 0.019493 -0.016291 0.021396 -0.085490 -0.011167 7 8 9 10 11 12 1 C -0.058265 -0.000976 0.013447 -0.010170 -0.005358 0.034337 2 Si 0.025337 0.023679 0.002104 -0.016199 -0.024190 0.308828 3 C -0.015766 -0.075666 -0.017787 0.392547 0.394732 0.027343 4 C -0.032879 0.468612 0.386445 -0.039814 -0.029176 -0.020979 5 C 0.417735 -0.076342 -0.027534 0.015348 0.016589 -0.020968 6 H -0.039853 -0.008296 -0.001014 -0.000185 -0.000181 -0.000085 7 H 0.592537 0.008002 -0.008325 0.000930 -0.000210 -0.000993 8 H 0.008002 0.599971 -0.039815 0.007360 -0.010682 -0.000141 9 H -0.008325 -0.039815 0.604930 -0.011668 -0.000570 -0.000024 10 H 0.000930 0.007360 -0.011668 0.561169 -0.030107 -0.002437 11 H -0.000210 -0.010682 -0.000570 -0.030107 0.572264 0.000762 12 F -0.000993 -0.000141 -0.000024 -0.002437 0.000762 9.230808 13 C 0.000010 -0.000946 -0.000661 -0.003014 0.007288 -0.063548 14 C -0.000450 -0.000238 -0.000051 0.003393 -0.006268 0.014831 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000030 0.000000 0.000876 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000401 19 H 0.000005 0.000038 -0.000004 0.000087 0.000716 0.000984 20 H -0.008915 -0.000131 -0.000196 -0.000028 0.000027 -0.001223 21 H 0.007773 0.000605 -0.000097 -0.000170 -0.000107 0.000799 13 14 15 16 17 18 1 C -0.042806 -0.019927 -0.002729 0.001405 -0.002152 -0.008907 2 Si 0.287636 -0.043441 0.006685 -0.002528 0.006461 -0.022804 3 C -0.027621 -0.017434 -0.002686 0.000434 0.000518 -0.000567 4 C 0.030076 0.021500 -0.001692 0.001058 -0.004266 -0.000523 5 C -0.034307 0.033648 -0.000417 -0.000644 0.000605 0.000962 6 H -0.001329 0.000579 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000010 -0.000450 0.000005 0.000000 0.000006 0.000010 8 H -0.000946 -0.000238 -0.000039 -0.000009 0.000145 0.000008 9 H -0.000661 -0.000051 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003014 0.003393 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007288 -0.006268 0.000118 -0.000100 0.000876 -0.000055 12 F -0.063548 0.014831 -0.000052 -0.000153 -0.000047 -0.000401 13 C 5.910226 -0.212698 -0.056924 -0.007635 -0.063181 0.408268 14 C -0.212698 5.461472 0.426717 0.384219 0.430410 -0.037802 15 H -0.056924 0.426717 0.575551 -0.031034 -0.034854 -0.005477 16 H -0.007635 0.384219 -0.031034 0.579897 -0.031262 -0.007511 17 H -0.063181 0.430410 -0.034854 -0.031262 0.573390 0.007667 18 H 0.408268 -0.037802 -0.005477 -0.007511 0.007667 0.572336 19 H 0.393528 -0.035579 0.007519 -0.008099 -0.004788 -0.031825 20 H -0.000909 0.004182 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006358 -0.009335 0.002336 -0.000077 0.000161 0.000772 19 20 21 1 C 0.001387 0.390993 0.397411 2 Si -0.008251 -0.045972 0.019493 3 C -0.013228 -0.003149 -0.016291 4 C -0.000765 0.014570 0.021396 5 C -0.000757 0.005619 -0.085490 6 H 0.000010 -0.001835 -0.011167 7 H 0.000005 -0.008915 0.007773 8 H 0.000038 -0.000131 0.000605 9 H -0.000004 -0.000196 -0.000097 10 H 0.000087 -0.000028 -0.000170 11 H 0.000716 0.000027 -0.000107 12 F 0.000984 -0.001223 0.000799 13 C 0.393528 -0.000909 0.006358 14 C -0.035579 0.004182 -0.009335 15 H 0.007519 -0.000063 0.002336 16 H -0.008099 -0.000002 -0.000077 17 H -0.004788 -0.000017 0.000161 18 H -0.031825 0.000081 0.000772 19 H 0.571090 -0.000090 -0.000057 20 H -0.000090 0.559338 -0.031260 21 H -0.000057 -0.031260 0.580683 Mulliken charges: 1 1 C -0.637168 2 Si 1.632283 3 C -0.721994 4 C -0.138636 5 C -0.216283 6 H 0.100846 7 H 0.113303 8 H 0.104860 9 H 0.100785 10 H 0.133037 11 H 0.113632 12 F -0.507641 13 C -0.527810 14 C -0.397727 15 H 0.117041 16 H 0.122042 17 H 0.120295 18 H 0.125811 19 H 0.128078 20 H 0.118982 21 H 0.116265 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401922 2 Si 1.632283 3 C -0.475326 4 C 0.067009 5 C -0.002133 12 F -0.507641 13 C -0.273921 14 C -0.038349 APT charges: 1 1 C -0.291715 2 Si 1.590232 3 C -0.290986 4 C 0.115974 5 C 0.116783 6 H -0.057618 7 H -0.039627 8 H -0.043251 9 H -0.053912 10 H -0.016195 11 H -0.003226 12 F -0.713627 13 C -0.273328 14 C 0.085194 15 H -0.014460 16 H -0.033174 17 H -0.014725 18 H -0.021405 19 H -0.022476 20 H -0.010466 21 H -0.007993 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310173 2 Si 1.590232 3 C -0.310407 4 C 0.018812 5 C 0.019538 12 F -0.713627 13 C -0.317210 14 C 0.022835 Electronic spatial extent (au): = 1261.2577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1564 Y= -1.8921 Z= 0.2196 Tot= 1.9112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2326 YY= -63.3074 ZZ= -57.1735 XY= 0.8974 XZ= -0.1757 YZ= 0.5786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6719 YY= -4.4029 ZZ= 1.7310 XY= 0.8974 XZ= -0.1757 YZ= 0.5786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5483 YYY= 2.5798 ZZZ= -1.9548 XYY= 1.7732 XXY= 7.0929 XXZ= -1.6461 XZZ= -2.3697 YZZ= 6.5768 YYZ= 1.9352 XYZ= -1.0276 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2193 YYYY= -477.0410 ZZZZ= -333.1022 XXXY= -3.2037 XXXZ= -3.1077 YYYX= -1.3848 YYYZ= 0.2757 ZZZX= 1.0119 ZZZY= -3.3007 XXYY= -232.4775 XXZZ= -211.1599 YYZZ= -123.8160 XXYZ= -2.4118 YYXZ= 1.2870 ZZXY= -1.2663 N-N= 4.865613585000D+02 E-N=-2.449425011716D+03 KE= 6.240355115504D+02 Exact polarizability: 102.776 -1.196 85.444 0.205 0.939 86.914 Approx polarizability: 131.205 -1.774 123.910 0.033 -0.122 124.092 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 0.000737217 -0.000168767 -0.000377503 2 14 -0.000173831 0.000074958 0.000030460 3 6 0.000550147 -0.000479779 0.000398280 4 6 -0.000590561 0.000018967 -0.001149570 5 6 -0.000388619 0.000477496 0.001118628 6 1 -0.000028686 0.000113302 0.000158270 7 1 -0.000105322 0.000096287 0.000134660 8 1 -0.000109294 0.000020274 -0.000121703 9 1 -0.000111259 -0.000036358 -0.000177635 10 1 0.000045841 -0.000046785 0.000022702 11 1 0.000039199 -0.000031779 0.000031690 12 9 0.000018104 -0.000004038 0.000016294 13 6 0.000002938 -0.000098756 -0.000039154 14 6 -0.000038142 0.000056916 0.000025622 15 1 0.000009332 0.000000671 -0.000007046 16 1 0.000001393 -0.000017441 -0.000007166 17 1 0.000011589 0.000026608 -0.000005878 18 1 0.000029201 0.000012753 0.000000091 19 1 -0.000001970 0.000001359 0.000002849 20 1 0.000075958 -0.000020200 -0.000028392 21 1 0.000026761 0.000004314 -0.000025500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149570 RMS 0.000279731 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 486.5970882508 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000019 0.000021 -0.000004 Rot= 1.000000 -0.000001 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) = -626.034456286 A.U. after 7 cycles NFock= 7 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 0.62866665D+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= 6.63D+01 1.75D+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= 4.46D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.38D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.17D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10968 -24.64787 -10.17171 -10.17084 -10.17077 Alpha occ. eigenvalues -- -10.16104 -10.15266 -10.15242 -5.27964 -3.64044 Alpha occ. eigenvalues -- -3.63692 -3.63624 -1.16481 -0.80770 -0.76298 Alpha occ. eigenvalues -- -0.71240 -0.65090 -0.62392 -0.57004 -0.51311 Alpha occ. eigenvalues -- -0.47217 -0.46861 -0.45090 -0.43870 -0.43140 Alpha occ. eigenvalues -- -0.42220 -0.41164 -0.37852 -0.37623 -0.36798 Alpha occ. eigenvalues -- -0.35924 -0.35507 -0.34020 -0.33032 -0.28893 Alpha occ. eigenvalues -- -0.28341 Alpha virt. eigenvalues -- -0.00842 0.00792 0.01413 0.01735 0.02560 Alpha virt. eigenvalues -- 0.03857 0.04258 0.04937 0.05359 0.05669 Alpha virt. eigenvalues -- 0.06872 0.07183 0.07507 0.08868 0.09008 Alpha virt. eigenvalues -- 0.09891 0.10223 0.10447 0.10901 0.12178 Alpha virt. eigenvalues -- 0.12248 0.12923 0.13105 0.13626 0.14210 Alpha virt. eigenvalues -- 0.14393 0.14944 0.15252 0.16145 0.17437 Alpha virt. eigenvalues -- 0.17595 0.18219 0.19564 0.20334 0.20778 Alpha virt. eigenvalues -- 0.21191 0.21913 0.22973 0.23767 0.24726 Alpha virt. eigenvalues -- 0.25465 0.26351 0.27808 0.28774 0.29169 Alpha virt. eigenvalues -- 0.29822 0.30406 0.31734 0.33198 0.34115 Alpha virt. eigenvalues -- 0.34233 0.34820 0.35669 0.36656 0.38193 Alpha virt. eigenvalues -- 0.38771 0.39364 0.41735 0.42024 0.43348 Alpha virt. eigenvalues -- 0.44572 0.46494 0.46969 0.47246 0.48672 Alpha virt. eigenvalues -- 0.52127 0.53035 0.53798 0.54472 0.55779 Alpha virt. eigenvalues -- 0.56768 0.57608 0.59136 0.60181 0.61165 Alpha virt. eigenvalues -- 0.62014 0.62493 0.63771 0.64072 0.65545 Alpha virt. eigenvalues -- 0.66371 0.67401 0.67770 0.70189 0.71175 Alpha virt. eigenvalues -- 0.71518 0.72961 0.73694 0.74210 0.74969 Alpha virt. eigenvalues -- 0.75112 0.75300 0.77352 0.78797 0.80999 Alpha virt. eigenvalues -- 0.82264 0.84561 0.87347 0.89133 0.90714 Alpha virt. eigenvalues -- 0.91389 0.93596 0.95346 0.96939 1.01147 Alpha virt. eigenvalues -- 1.02398 1.04571 1.05721 1.07103 1.09988 Alpha virt. eigenvalues -- 1.12144 1.14550 1.17305 1.18960 1.20847 Alpha virt. eigenvalues -- 1.23240 1.23720 1.25505 1.27676 1.29236 Alpha virt. eigenvalues -- 1.30115 1.31260 1.31617 1.34047 1.38599 Alpha virt. eigenvalues -- 1.38821 1.39746 1.40001 1.41714 1.45645 Alpha virt. eigenvalues -- 1.47302 1.48581 1.49186 1.50194 1.52299 Alpha virt. eigenvalues -- 1.58046 1.66662 1.67332 1.69524 1.70860 Alpha virt. eigenvalues -- 1.72889 1.76222 1.79938 1.81851 1.83333 Alpha virt. eigenvalues -- 1.84436 1.85675 1.86263 1.88288 1.89875 Alpha virt. eigenvalues -- 1.92614 1.94751 1.96197 1.98996 2.01813 Alpha virt. eigenvalues -- 2.04228 2.07625 2.09459 2.13577 2.14763 Alpha virt. eigenvalues -- 2.16218 2.17676 2.21135 2.22215 2.23665 Alpha virt. eigenvalues -- 2.25226 2.26047 2.26554 2.28128 2.30184 Alpha virt. eigenvalues -- 2.32123 2.33042 2.35850 2.36223 2.37930 Alpha virt. eigenvalues -- 2.40342 2.41754 2.44534 2.44936 2.46971 Alpha virt. eigenvalues -- 2.52286 2.55807 2.56824 2.61362 2.64121 Alpha virt. eigenvalues -- 2.72542 2.74243 2.74764 2.77039 2.78324 Alpha virt. eigenvalues -- 2.80575 2.81620 2.82795 2.83676 2.85161 Alpha virt. eigenvalues -- 2.86599 2.89657 2.91918 2.99929 3.02799 Alpha virt. eigenvalues -- 3.11913 3.20021 3.22022 3.23114 3.25815 Alpha virt. eigenvalues -- 3.27492 3.28737 3.32006 3.34328 3.38598 Alpha virt. eigenvalues -- 3.38822 3.41072 3.44279 3.45030 3.45850 Alpha virt. eigenvalues -- 3.49128 3.51548 3.53064 3.55028 3.55891 Alpha virt. eigenvalues -- 3.56950 3.59729 3.61080 3.62630 3.63799 Alpha virt. eigenvalues -- 3.64784 3.66533 3.68759 3.74399 3.75873 Alpha virt. eigenvalues -- 3.79420 3.81477 3.86301 3.89887 3.92711 Alpha virt. eigenvalues -- 4.18862 4.19502 4.21270 4.22519 4.23409 Alpha virt. eigenvalues -- 4.27907 4.31334 4.39928 4.41791 4.42519 Alpha virt. eigenvalues -- 4.46330 5.98008 6.39840 6.43013 6.48866 Alpha virt. eigenvalues -- 9.10144 9.10409 9.22892 9.28032 9.46732 Alpha virt. eigenvalues -- 11.54130 11.68312 11.73878 23.84973 23.89971 Alpha virt. eigenvalues -- 23.96806 23.99040 24.01629 24.05147 66.89875 Alpha virt. eigenvalues -- 141.47699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566414 0.298338 0.093336 -0.119745 0.138017 -0.027375 2 Si 0.298338 11.497317 0.258870 -0.067204 -0.130589 -0.003089 3 C 0.093336 0.258870 5.710777 0.045752 -0.023843 0.011662 4 C -0.119745 -0.067204 0.045752 5.393315 0.110295 -0.037257 5 C 0.138017 -0.130589 -0.023843 0.110295 5.465796 0.412235 6 H -0.027375 -0.003089 0.011662 -0.037257 0.412235 0.606298 7 H -0.058626 0.025284 -0.015339 -0.032988 0.417704 -0.039861 8 H -0.000579 0.023551 -0.075997 0.468215 -0.075954 -0.008073 9 H 0.013300 0.002293 -0.018210 0.386766 -0.027385 -0.000967 10 H -0.010080 -0.016189 0.392781 -0.040284 0.015296 -0.000181 11 H -0.005466 -0.024357 0.395018 -0.029560 0.016801 -0.000180 12 F 0.034561 0.308599 0.027599 -0.021018 -0.021217 -0.000086 13 C -0.042754 0.287168 -0.027778 0.029859 -0.033899 -0.001358 14 C -0.020166 -0.043427 -0.017575 0.021572 0.033781 0.000587 15 H -0.002737 0.006716 -0.002715 -0.001660 -0.000443 0.000027 16 H 0.001408 -0.002536 0.000432 0.001057 -0.000641 -0.000002 17 H -0.002153 0.006464 0.000575 -0.004299 0.000593 0.000003 18 H -0.008944 -0.022821 -0.000557 -0.000523 0.000979 -0.000000 19 H 0.001381 -0.008281 -0.013312 -0.000704 -0.000791 0.000011 20 H 0.390946 -0.046097 -0.003213 0.014731 0.005533 -0.001854 21 H 0.397765 0.019603 -0.016227 0.021276 -0.086158 -0.011307 7 8 9 10 11 12 1 C -0.058626 -0.000579 0.013300 -0.010080 -0.005466 0.034561 2 Si 0.025284 0.023551 0.002293 -0.016189 -0.024357 0.308599 3 C -0.015339 -0.075997 -0.018210 0.392781 0.395018 0.027599 4 C -0.032988 0.468215 0.386766 -0.040284 -0.029560 -0.021018 5 C 0.417704 -0.075954 -0.027385 0.015296 0.016801 -0.021217 6 H -0.039861 -0.008073 -0.000967 -0.000181 -0.000180 -0.000086 7 H 0.592690 0.007898 -0.008095 0.000915 -0.000214 -0.000995 8 H 0.007898 0.600160 -0.039820 0.007467 -0.010903 -0.000140 9 H -0.008095 -0.039820 0.604839 -0.011836 -0.000574 -0.000026 10 H 0.000915 0.007467 -0.011836 0.561634 -0.030199 -0.002433 11 H -0.000214 -0.010903 -0.000574 -0.030199 0.572702 0.000763 12 F -0.000995 -0.000140 -0.000026 -0.002433 0.000763 9.230651 13 C -0.000006 -0.001021 -0.000659 -0.003029 0.007384 -0.063576 14 C -0.000449 -0.000184 -0.000063 0.003398 -0.006320 0.014833 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000877 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000393 19 H 0.000005 0.000039 -0.000004 0.000088 0.000713 0.000990 20 H -0.009120 -0.000136 -0.000195 -0.000027 0.000029 -0.001219 21 H 0.007887 0.000588 -0.000092 -0.000173 -0.000106 0.000804 13 14 15 16 17 18 1 C -0.042754 -0.020166 -0.002737 0.001408 -0.002153 -0.008944 2 Si 0.287168 -0.043427 0.006716 -0.002536 0.006464 -0.022821 3 C -0.027778 -0.017575 -0.002715 0.000432 0.000575 -0.000557 4 C 0.029859 0.021572 -0.001660 0.001057 -0.004299 -0.000523 5 C -0.033899 0.033781 -0.000443 -0.000641 0.000593 0.000979 6 H -0.001358 0.000587 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000006 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.001021 -0.000184 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000659 -0.000063 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003029 0.003398 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007384 -0.006320 0.000119 -0.000100 0.000877 -0.000055 12 F -0.063576 0.014833 -0.000052 -0.000153 -0.000047 -0.000393 13 C 5.911302 -0.213306 -0.056963 -0.007514 -0.063349 0.408104 14 C -0.213306 5.461779 0.426766 0.384156 0.430484 -0.037719 15 H -0.056963 0.426766 0.575477 -0.031021 -0.034842 -0.005478 16 H -0.007514 0.384156 -0.031021 0.579830 -0.031276 -0.007508 17 H -0.063349 0.430484 -0.034842 -0.031276 0.573443 0.007678 18 H 0.408104 -0.037719 -0.005478 -0.007508 0.007678 0.572336 19 H 0.393490 -0.035461 0.007519 -0.008099 -0.004791 -0.031814 20 H -0.000883 0.004168 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006351 -0.009346 0.002338 -0.000077 0.000161 0.000774 19 20 21 1 C 0.001381 0.390946 0.397765 2 Si -0.008281 -0.046097 0.019603 3 C -0.013312 -0.003213 -0.016227 4 C -0.000704 0.014731 0.021276 5 C -0.000791 0.005533 -0.086158 6 H 0.000011 -0.001854 -0.011307 7 H 0.000005 -0.009120 0.007887 8 H 0.000039 -0.000136 0.000588 9 H -0.000004 -0.000195 -0.000092 10 H 0.000088 -0.000027 -0.000173 11 H 0.000713 0.000029 -0.000106 12 F 0.000990 -0.001219 0.000804 13 C 0.393490 -0.000883 0.006351 14 C -0.035461 0.004168 -0.009346 15 H 0.007519 -0.000064 0.002338 16 H -0.008099 -0.000002 -0.000077 17 H -0.004791 -0.000017 0.000161 18 H -0.031814 0.000079 0.000774 19 H 0.571010 -0.000090 -0.000058 20 H -0.000090 0.559818 -0.031343 21 H -0.000058 -0.031343 0.581170 Mulliken charges: 1 1 C -0.636843 2 Si 1.630387 3 C -0.722037 4 C -0.137596 5 C -0.216111 6 H 0.100767 7 H 0.113287 8 H 0.104790 9 H 0.100692 10 H 0.132932 11 H 0.113628 12 F -0.507445 13 C -0.527563 14 C -0.397507 15 H 0.117080 16 H 0.122053 17 H 0.120314 18 H 0.125887 19 H 0.128159 20 H 0.118956 21 H 0.116169 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401719 2 Si 1.630387 3 C -0.475476 4 C 0.067885 5 C -0.002056 12 F -0.507445 13 C -0.273517 14 C -0.038060 APT charges: 1 1 C -0.291148 2 Si 1.589851 3 C -0.290430 4 C 0.116036 5 C 0.116916 6 H -0.057680 7 H -0.039671 8 H -0.043285 9 H -0.054009 10 H -0.016452 11 H -0.003405 12 F -0.713611 13 C -0.273388 14 C 0.085211 15 H -0.014391 16 H -0.033096 17 H -0.014715 18 H -0.021444 19 H -0.022379 20 H -0.010623 21 H -0.008287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310059 2 Si 1.589851 3 C -0.310287 4 C 0.018742 5 C 0.019566 12 F -0.713611 13 C -0.317212 14 C 0.023010 Electronic spatial extent (au): = 1261.1086 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1668 Y= -1.8875 Z= 0.2198 Tot= 1.9076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2518 YY= -63.3072 ZZ= -57.1630 XY= 0.9098 XZ= -0.1704 YZ= 0.5880 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6556 YY= -4.3999 ZZ= 1.7443 XY= 0.9098 XZ= -0.1704 YZ= 0.5880 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6747 YYY= 2.6008 ZZZ= -1.9515 XYY= 1.7426 XXY= 7.1242 XXZ= -1.6316 XZZ= -2.3223 YZZ= 6.5578 YYZ= 1.9214 XYZ= -1.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2707 YYYY= -477.0123 ZZZZ= -333.2286 XXXY= -3.1435 XXXZ= -3.0714 YYYX= -1.4069 YYYZ= 0.2003 ZZZX= 0.9786 ZZZY= -3.3941 XXYY= -232.4498 XXZZ= -210.9922 YYZZ= -123.8249 XXYZ= -2.4076 YYXZ= 1.2455 ZZXY= -1.3428 N-N= 4.865970882508D+02 E-N=-2.449498262806D+03 KE= 6.240394959032D+02 Exact polarizability: 102.724 -1.163 85.435 0.218 0.972 86.927 Approx polarizability: 131.121 -1.711 123.899 0.056 -0.061 124.116 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 -0.000745056 0.000167749 0.000382402 2 14 0.000173808 -0.000075095 -0.000028767 3 6 -0.000556169 0.000488099 -0.000402335 4 6 0.000593624 -0.000030407 0.001140330 5 6 0.000400329 -0.000473238 -0.001110394 6 1 0.000028995 -0.000115272 -0.000159038 7 1 0.000105639 -0.000097548 -0.000132847 8 1 0.000109344 -0.000019841 0.000118514 9 1 0.000110705 0.000037933 0.000175567 10 1 -0.000046156 0.000050890 -0.000021106 11 1 -0.000039677 0.000036062 -0.000032696 12 9 -0.000017874 0.000004608 -0.000011308 13 6 -0.000002910 0.000099170 0.000040382 14 6 0.000037985 -0.000057166 -0.000027507 15 1 -0.000009294 -0.000002582 0.000004423 16 1 -0.000001383 0.000017331 0.000004959 17 1 -0.000011735 -0.000025138 0.000002990 18 1 -0.000029051 -0.000014361 0.000001893 19 1 0.000001928 0.000000492 -0.000001077 20 1 -0.000076326 0.000016343 0.000030950 21 1 -0.000026726 -0.000008027 0.000024663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140330 RMS 0.000279806 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 486.5943496813 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000020 -0.000019 -0.000028 Rot= 1.000000 -0.000004 -0.000007 -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) = -626.034455890 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 0.62911656D+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= 6.63D+01 1.75D+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= 4.46D+00 2.65D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.39D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.18D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10967 -24.64807 -10.17173 -10.17086 -10.17065 Alpha occ. eigenvalues -- -10.16088 -10.15279 -10.15254 -5.27964 -3.64043 Alpha occ. eigenvalues -- -3.63691 -3.63625 -1.16506 -0.80770 -0.76293 Alpha occ. eigenvalues -- -0.71201 -0.65123 -0.62385 -0.57004 -0.51321 Alpha occ. eigenvalues -- -0.47213 -0.46866 -0.45080 -0.43875 -0.43151 Alpha occ. eigenvalues -- -0.42238 -0.41159 -0.37852 -0.37610 -0.36826 Alpha occ. eigenvalues -- -0.35905 -0.35474 -0.34038 -0.33043 -0.28884 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00839 0.00791 0.01412 0.01736 0.02563 Alpha virt. eigenvalues -- 0.03858 0.04261 0.04937 0.05364 0.05670 Alpha virt. eigenvalues -- 0.06876 0.07175 0.07506 0.08871 0.09006 Alpha virt. eigenvalues -- 0.09888 0.10223 0.10446 0.10896 0.12183 Alpha virt. eigenvalues -- 0.12251 0.12928 0.13104 0.13631 0.14213 Alpha virt. eigenvalues -- 0.14388 0.14941 0.15256 0.16147 0.17424 Alpha virt. eigenvalues -- 0.17598 0.18220 0.19568 0.20341 0.20773 Alpha virt. eigenvalues -- 0.21183 0.21927 0.22993 0.23762 0.24738 Alpha virt. eigenvalues -- 0.25464 0.26356 0.27769 0.28765 0.29161 Alpha virt. eigenvalues -- 0.29815 0.30374 0.31738 0.33216 0.34119 Alpha virt. eigenvalues -- 0.34242 0.34824 0.35662 0.36663 0.38196 Alpha virt. eigenvalues -- 0.38775 0.39358 0.41720 0.42014 0.43345 Alpha virt. eigenvalues -- 0.44566 0.46487 0.46967 0.47246 0.48673 Alpha virt. eigenvalues -- 0.52122 0.53038 0.53831 0.54467 0.55795 Alpha virt. eigenvalues -- 0.56758 0.57607 0.59149 0.60138 0.61161 Alpha virt. eigenvalues -- 0.62021 0.62499 0.63758 0.64077 0.65573 Alpha virt. eigenvalues -- 0.66376 0.67391 0.67773 0.70202 0.71159 Alpha virt. eigenvalues -- 0.71528 0.72969 0.73700 0.74222 0.74980 Alpha virt. eigenvalues -- 0.75117 0.75297 0.77362 0.78784 0.81013 Alpha virt. eigenvalues -- 0.82277 0.84548 0.87327 0.89131 0.90740 Alpha virt. eigenvalues -- 0.91370 0.93589 0.95349 0.96967 1.01135 Alpha virt. eigenvalues -- 1.02406 1.04586 1.05716 1.07058 1.09993 Alpha virt. eigenvalues -- 1.12127 1.14549 1.17280 1.18957 1.20865 Alpha virt. eigenvalues -- 1.23256 1.23734 1.25524 1.27679 1.29225 Alpha virt. eigenvalues -- 1.30060 1.31263 1.31645 1.34045 1.38568 Alpha virt. eigenvalues -- 1.38843 1.39743 1.39974 1.41704 1.45637 Alpha virt. eigenvalues -- 1.47314 1.48559 1.49179 1.50190 1.52310 Alpha virt. eigenvalues -- 1.58028 1.66664 1.67317 1.69519 1.70849 Alpha virt. eigenvalues -- 1.72883 1.76273 1.79882 1.81783 1.83351 Alpha virt. eigenvalues -- 1.84400 1.85578 1.86216 1.88295 1.89927 Alpha virt. eigenvalues -- 1.92637 1.94767 1.96207 1.99010 2.01764 Alpha virt. eigenvalues -- 2.04239 2.07682 2.09472 2.13577 2.14746 Alpha virt. eigenvalues -- 2.16208 2.17694 2.21127 2.22223 2.23628 Alpha virt. eigenvalues -- 2.25194 2.26037 2.26548 2.28153 2.30202 Alpha virt. eigenvalues -- 2.32132 2.33062 2.35838 2.36211 2.37937 Alpha virt. eigenvalues -- 2.40324 2.41732 2.44550 2.44929 2.46999 Alpha virt. eigenvalues -- 2.52226 2.55831 2.56820 2.61325 2.64153 Alpha virt. eigenvalues -- 2.72578 2.74234 2.74786 2.77019 2.78365 Alpha virt. eigenvalues -- 2.80612 2.81556 2.82776 2.83678 2.85148 Alpha virt. eigenvalues -- 2.86603 2.89615 2.91880 2.99970 3.02746 Alpha virt. eigenvalues -- 3.11983 3.20015 3.22027 3.23116 3.25832 Alpha virt. eigenvalues -- 3.27552 3.28610 3.32014 3.34370 3.38595 Alpha virt. eigenvalues -- 3.38800 3.41038 3.44269 3.45058 3.45786 Alpha virt. eigenvalues -- 3.49161 3.51549 3.53062 3.55029 3.55913 Alpha virt. eigenvalues -- 3.56926 3.59752 3.61073 3.62650 3.63884 Alpha virt. eigenvalues -- 3.64821 3.66616 3.68762 3.74372 3.75819 Alpha virt. eigenvalues -- 3.79392 3.81542 3.86307 3.89847 3.92645 Alpha virt. eigenvalues -- 4.18858 4.19511 4.21264 4.22532 4.23416 Alpha virt. eigenvalues -- 4.27877 4.31303 4.39725 4.41874 4.42482 Alpha virt. eigenvalues -- 4.46298 5.98022 6.39825 6.42997 6.48840 Alpha virt. eigenvalues -- 9.10131 9.10396 9.22897 9.28019 9.46752 Alpha virt. eigenvalues -- 11.54136 11.68301 11.73909 23.84952 23.90002 Alpha virt. eigenvalues -- 23.96680 23.99100 24.01651 24.05155 66.89860 Alpha virt. eigenvalues -- 141.47720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564342 0.299212 0.092378 -0.118842 0.138454 -0.027429 2 Si 0.299212 11.495925 0.258539 -0.067493 -0.130154 -0.003121 3 C 0.092378 0.258539 5.711936 0.047700 -0.024935 0.011641 4 C -0.118842 -0.067493 0.047700 5.389791 0.111293 -0.037274 5 C 0.138454 -0.130154 -0.024935 0.111293 5.465265 0.412354 6 H -0.027429 -0.003121 0.011641 -0.037274 0.412354 0.606305 7 H -0.058162 0.025265 -0.015590 -0.032856 0.417468 -0.039848 8 H -0.000613 0.023598 -0.075852 0.468417 -0.076225 -0.008128 9 H 0.013424 0.002175 -0.017792 0.386519 -0.027625 -0.000989 10 H -0.010102 -0.016469 0.392516 -0.040014 0.015510 -0.000182 11 H -0.005401 -0.024142 0.394977 -0.029508 0.016690 -0.000180 12 F 0.034429 0.309067 0.027165 -0.020796 -0.021150 -0.000086 13 C -0.042865 0.286582 -0.027459 0.029958 -0.034007 -0.001349 14 C -0.020001 -0.042826 -0.017579 0.021274 0.033720 0.000585 15 H -0.002581 0.006676 -0.002745 -0.001660 -0.000473 0.000027 16 H 0.001401 -0.002589 0.000443 0.001058 -0.000638 -0.000002 17 H -0.002215 0.006590 0.000585 -0.004291 0.000584 0.000003 18 H -0.008972 -0.022742 -0.000536 -0.000517 0.000942 -0.000000 19 H 0.001416 -0.008232 -0.013367 -0.000713 -0.000766 0.000010 20 H 0.390799 -0.046106 -0.003152 0.014621 0.005822 -0.001852 21 H 0.398122 0.019498 -0.016108 0.021165 -0.085985 -0.011294 7 8 9 10 11 12 1 C -0.058162 -0.000613 0.013424 -0.010102 -0.005401 0.034429 2 Si 0.025265 0.023598 0.002175 -0.016469 -0.024142 0.309067 3 C -0.015590 -0.075852 -0.017792 0.392516 0.394977 0.027165 4 C -0.032856 0.468417 0.386519 -0.040014 -0.029508 -0.020796 5 C 0.417468 -0.076225 -0.027625 0.015510 0.016690 -0.021150 6 H -0.039848 -0.008128 -0.000989 -0.000182 -0.000180 -0.000086 7 H 0.592612 0.007948 -0.008260 0.000917 -0.000214 -0.000994 8 H 0.007948 0.600082 -0.039822 0.007414 -0.010884 -0.000141 9 H -0.008260 -0.039822 0.604901 -0.011703 -0.000569 -0.000025 10 H 0.000917 0.007414 -0.011703 0.561208 -0.030115 -0.002383 11 H -0.000214 -0.010884 -0.000569 -0.030115 0.572437 0.000767 12 F -0.000994 -0.000141 -0.000025 -0.002383 0.000767 9.230355 13 C 0.000003 -0.001003 -0.000663 -0.003042 0.007243 -0.063590 14 C -0.000447 -0.000206 -0.000055 0.003420 -0.006262 0.014869 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000120 -0.000051 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000145 0.000031 -0.000001 0.000874 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000052 -0.000055 -0.000392 19 H 0.000005 0.000039 -0.000003 0.000090 0.000718 0.001002 20 H -0.008957 -0.000133 -0.000195 -0.000029 0.000028 -0.001202 21 H 0.007822 0.000594 -0.000095 -0.000173 -0.000107 0.000797 13 14 15 16 17 18 1 C -0.042865 -0.020001 -0.002581 0.001401 -0.002215 -0.008972 2 Si 0.286582 -0.042826 0.006676 -0.002589 0.006590 -0.022742 3 C -0.027459 -0.017579 -0.002745 0.000443 0.000585 -0.000536 4 C 0.029958 0.021274 -0.001660 0.001058 -0.004291 -0.000517 5 C -0.034007 0.033720 -0.000473 -0.000638 0.000584 0.000942 6 H -0.001349 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000447 0.000005 0.000000 0.000007 0.000010 8 H -0.001003 -0.000206 -0.000041 -0.000010 0.000145 0.000008 9 H -0.000663 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003042 0.003420 -0.000030 0.000002 -0.000001 -0.000052 11 H 0.007243 -0.006262 0.000120 -0.000100 0.000874 -0.000055 12 F -0.063590 0.014869 -0.000051 -0.000153 -0.000047 -0.000392 13 C 5.912377 -0.214065 -0.057245 -0.007325 -0.063504 0.408068 14 C -0.214065 5.462084 0.426910 0.384117 0.430470 -0.037772 15 H -0.057245 0.426910 0.575685 -0.031047 -0.034858 -0.005493 16 H -0.007325 0.384117 -0.031047 0.579820 -0.031288 -0.007503 17 H -0.063504 0.430470 -0.034858 -0.031288 0.573662 0.007699 18 H 0.408068 -0.037772 -0.005493 -0.007503 0.007699 0.572530 19 H 0.393334 -0.035446 0.007545 -0.008093 -0.004807 -0.031845 20 H -0.000926 0.004179 -0.000066 -0.000002 -0.000017 0.000083 21 H 0.006278 -0.009296 0.002311 -0.000077 0.000164 0.000772 19 20 21 1 C 0.001416 0.390799 0.398122 2 Si -0.008232 -0.046106 0.019498 3 C -0.013367 -0.003152 -0.016108 4 C -0.000713 0.014621 0.021165 5 C -0.000766 0.005822 -0.085985 6 H 0.000010 -0.001852 -0.011294 7 H 0.000005 -0.008957 0.007822 8 H 0.000039 -0.000133 0.000594 9 H -0.000003 -0.000195 -0.000095 10 H 0.000090 -0.000029 -0.000173 11 H 0.000718 0.000028 -0.000107 12 F 0.001002 -0.001202 0.000797 13 C 0.393334 -0.000926 0.006278 14 C -0.035446 0.004179 -0.009296 15 H 0.007545 -0.000066 0.002311 16 H -0.008093 -0.000002 -0.000077 17 H -0.004807 -0.000017 0.000164 18 H -0.031845 0.000083 0.000772 19 H 0.571240 -0.000092 -0.000057 20 H -0.000092 0.559555 -0.031342 21 H -0.000057 -0.031342 0.580821 Mulliken charges: 1 1 C -0.636793 2 Si 1.630749 3 C -0.722764 4 C -0.137832 5 C -0.216145 6 H 0.100808 7 H 0.113268 8 H 0.104812 9 H 0.100742 10 H 0.133217 11 H 0.113685 12 F -0.507441 13 C -0.526801 14 C -0.397674 15 H 0.117014 16 H 0.121986 17 H 0.120214 18 H 0.125760 19 H 0.128021 20 H 0.118983 21 H 0.116191 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401620 2 Si 1.630749 3 C -0.475862 4 C 0.067722 5 C -0.002069 12 F -0.507441 13 C -0.273020 14 C -0.038459 APT charges: 1 1 C -0.291459 2 Si 1.589967 3 C -0.290635 4 C 0.116035 5 C 0.116744 6 H -0.057637 7 H -0.039685 8 H -0.043242 9 H -0.053988 10 H -0.016510 11 H -0.003184 12 F -0.713262 13 C -0.273341 14 C 0.085364 15 H -0.014493 16 H -0.033069 17 H -0.014810 18 H -0.021603 19 H -0.022602 20 H -0.010668 21 H -0.007921 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310048 2 Si 1.589967 3 C -0.310329 4 C 0.018804 5 C 0.019422 12 F -0.713262 13 C -0.317546 14 C 0.022992 Electronic spatial extent (au): = 1261.1377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1578 Y= -1.8838 Z= 0.2190 Tot= 1.9030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2627 YY= -63.2906 ZZ= -57.1703 XY= 0.8979 XZ= -0.1716 YZ= 0.5803 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6452 YY= -4.3827 ZZ= 1.7376 XY= 0.8979 XZ= -0.1716 YZ= 0.5803 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5882 YYY= 2.6281 ZZZ= -1.9292 XYY= 1.7507 XXY= 7.0948 XXZ= -1.6348 XZZ= -2.3499 YZZ= 6.5591 YYZ= 1.9122 XYZ= -1.0254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2464 YYYY= -476.9686 ZZZZ= -333.1760 XXXY= -3.1082 XXXZ= -3.0984 YYYX= -1.3939 YYYZ= 0.2511 ZZZX= 1.0449 ZZZY= -3.3752 XXYY= -232.4686 XXZZ= -211.1544 YYZZ= -123.7761 XXYZ= -2.4356 YYXZ= 1.2463 ZZXY= -1.3541 N-N= 4.865943496813D+02 E-N=-2.449490954940D+03 KE= 6.240384806432D+02 Exact polarizability: 102.747 -1.182 85.440 0.207 0.957 86.925 Approx polarizability: 131.145 -1.751 123.919 0.038 -0.088 124.112 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 0.000091019 0.000079759 -0.000093931 2 14 -0.000248893 -0.000697650 0.000105620 3 6 -0.000054696 0.000170538 -0.000121327 4 6 0.000049067 0.000048600 0.000027035 5 6 0.000062636 0.000000510 -0.000057606 6 1 0.000062167 -0.000061376 -0.000117765 7 1 -0.000113776 0.000129431 0.000228258 8 1 0.000163942 -0.000000774 0.000241918 9 1 -0.000076549 0.000007635 -0.000118662 10 1 0.000272865 -0.000175598 -0.000026151 11 1 -0.000177888 0.000160413 -0.000002777 12 9 0.000039213 0.000124803 -0.000008172 13 6 -0.000090605 0.000433198 -0.000039233 14 6 0.000282019 -0.000257314 0.000014069 15 1 -0.000058233 -0.000072737 0.000016507 16 1 -0.000003672 0.000110603 -0.000007536 17 1 -0.000057936 -0.000071790 -0.000005419 18 1 -0.000029935 -0.000000290 0.000006291 19 1 -0.000032616 0.000001323 -0.000002242 20 1 0.000230530 -0.000059677 0.000015278 21 1 -0.000308659 0.000130393 -0.000054155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697650 RMS 0.000158333 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 486.5637547270 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000020 0.000019 0.000028 Rot= 1.000000 0.000004 0.000007 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) = -626.034455885 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 0.63035145D+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= 6.63D+01 1.75D+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= 4.46D+00 2.48D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10961 -24.64757 -10.17174 -10.17085 -10.17085 Alpha occ. eigenvalues -- -10.16111 -10.15277 -10.15257 -5.27957 -3.64039 Alpha occ. eigenvalues -- -3.63685 -3.63617 -1.16445 -0.80769 -0.76290 Alpha occ. eigenvalues -- -0.71197 -0.65127 -0.62402 -0.57003 -0.51292 Alpha occ. eigenvalues -- -0.47218 -0.46855 -0.45090 -0.43863 -0.43113 Alpha occ. eigenvalues -- -0.42194 -0.41147 -0.37836 -0.37640 -0.36797 Alpha occ. eigenvalues -- -0.35938 -0.35470 -0.34038 -0.33045 -0.28906 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00845 0.00790 0.01416 0.01735 0.02554 Alpha virt. eigenvalues -- 0.03853 0.04257 0.04940 0.05358 0.05666 Alpha virt. eigenvalues -- 0.06873 0.07186 0.07511 0.08866 0.09007 Alpha virt. eigenvalues -- 0.09895 0.10222 0.10446 0.10900 0.12180 Alpha virt. eigenvalues -- 0.12247 0.12922 0.13107 0.13627 0.14206 Alpha virt. eigenvalues -- 0.14393 0.14941 0.15254 0.16144 0.17424 Alpha virt. eigenvalues -- 0.17594 0.18210 0.19563 0.20329 0.20783 Alpha virt. eigenvalues -- 0.21181 0.21904 0.22966 0.23770 0.24739 Alpha virt. eigenvalues -- 0.25462 0.26353 0.27787 0.28766 0.29159 Alpha virt. eigenvalues -- 0.29830 0.30380 0.31744 0.33194 0.34106 Alpha virt. eigenvalues -- 0.34238 0.34814 0.35669 0.36656 0.38198 Alpha virt. eigenvalues -- 0.38777 0.39373 0.41745 0.42032 0.43328 Alpha virt. eigenvalues -- 0.44567 0.46484 0.46935 0.47238 0.48650 Alpha virt. eigenvalues -- 0.52116 0.53041 0.53772 0.54480 0.55810 Alpha virt. eigenvalues -- 0.56760 0.57599 0.59123 0.60184 0.61173 Alpha virt. eigenvalues -- 0.62009 0.62491 0.63772 0.64063 0.65513 Alpha virt. eigenvalues -- 0.66367 0.67400 0.67782 0.70172 0.71196 Alpha virt. eigenvalues -- 0.71519 0.72959 0.73690 0.74206 0.74948 Alpha virt. eigenvalues -- 0.75085 0.75309 0.77341 0.78802 0.81027 Alpha virt. eigenvalues -- 0.82257 0.84569 0.87359 0.89119 0.90670 Alpha virt. eigenvalues -- 0.91418 0.93595 0.95343 0.96946 1.01118 Alpha virt. eigenvalues -- 1.02384 1.04564 1.05722 1.07096 1.09971 Alpha virt. eigenvalues -- 1.12111 1.14524 1.17286 1.18961 1.20847 Alpha virt. eigenvalues -- 1.23254 1.23707 1.25493 1.27670 1.29229 Alpha virt. eigenvalues -- 1.30150 1.31252 1.31593 1.34061 1.38596 Alpha virt. eigenvalues -- 1.38826 1.39738 1.39997 1.41736 1.45642 Alpha virt. eigenvalues -- 1.47295 1.48597 1.49199 1.50207 1.52294 Alpha virt. eigenvalues -- 1.58032 1.66658 1.67316 1.69509 1.70865 Alpha virt. eigenvalues -- 1.72912 1.76148 1.79984 1.81898 1.83311 Alpha virt. eigenvalues -- 1.84410 1.85701 1.86260 1.88317 1.89795 Alpha virt. eigenvalues -- 1.92615 1.94733 1.96208 1.99009 2.01784 Alpha virt. eigenvalues -- 2.04189 2.07597 2.09445 2.13565 2.14779 Alpha virt. eigenvalues -- 2.16239 2.17659 2.21141 2.22195 2.23696 Alpha virt. eigenvalues -- 2.25223 2.26061 2.26545 2.28107 2.30196 Alpha virt. eigenvalues -- 2.32151 2.33006 2.35851 2.36213 2.37928 Alpha virt. eigenvalues -- 2.40387 2.41724 2.44481 2.44943 2.46925 Alpha virt. eigenvalues -- 2.52272 2.55811 2.56881 2.61389 2.64092 Alpha virt. eigenvalues -- 2.72513 2.74235 2.74739 2.77033 2.78265 Alpha virt. eigenvalues -- 2.80595 2.81617 2.82762 2.83659 2.85108 Alpha virt. eigenvalues -- 2.86550 2.89659 2.91934 2.99928 3.02750 Alpha virt. eigenvalues -- 3.11852 3.19980 3.21942 3.23041 3.25851 Alpha virt. eigenvalues -- 3.27592 3.28650 3.32018 3.34381 3.38616 Alpha virt. eigenvalues -- 3.38871 3.41049 3.44252 3.44986 3.45834 Alpha virt. eigenvalues -- 3.49091 3.51547 3.53063 3.55033 3.55852 Alpha virt. eigenvalues -- 3.56975 3.59718 3.61074 3.62686 3.63803 Alpha virt. eigenvalues -- 3.64898 3.66588 3.68745 3.74340 3.75876 Alpha virt. eigenvalues -- 3.79467 3.81433 3.86295 3.89807 3.92615 Alpha virt. eigenvalues -- 4.18871 4.19491 4.21261 4.22501 4.23410 Alpha virt. eigenvalues -- 4.27893 4.31309 4.39590 4.41750 4.42403 Alpha virt. eigenvalues -- 4.46297 5.98005 6.39868 6.43035 6.48900 Alpha virt. eigenvalues -- 9.10166 9.10432 9.22906 9.28043 9.46716 Alpha virt. eigenvalues -- 11.54156 11.68306 11.73829 23.84945 23.89926 Alpha virt. eigenvalues -- 23.96662 23.99112 24.01621 24.05153 66.89904 Alpha virt. eigenvalues -- 141.47694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567204 0.296848 0.093776 -0.120428 0.139967 -0.027006 2 Si 0.296848 11.496739 0.258766 -0.066982 -0.130582 -0.003178 3 C 0.093776 0.258766 5.708519 0.044934 -0.021893 0.011829 4 C -0.120428 -0.066982 0.044934 5.396288 0.108756 -0.037505 5 C 0.139967 -0.130582 -0.021893 0.108756 5.463709 0.411926 6 H -0.027006 -0.003178 0.011829 -0.037505 0.411926 0.606410 7 H -0.058725 0.025357 -0.015514 -0.033012 0.417962 -0.039863 8 H -0.000942 0.023634 -0.075811 0.468397 -0.076068 -0.008240 9 H 0.013323 0.002223 -0.018210 0.386699 -0.027298 -0.000991 10 H -0.010149 -0.015917 0.392793 -0.040079 0.015136 -0.000184 11 H -0.005421 -0.024405 0.394773 -0.029231 0.016700 -0.000180 12 F 0.034468 0.308364 0.027772 -0.021200 -0.021034 -0.000085 13 C -0.042700 0.288226 -0.027948 0.029980 -0.034198 -0.001338 14 C -0.020087 -0.044047 -0.017427 0.021795 0.033708 0.000581 15 H -0.002884 0.006726 -0.002656 -0.001692 -0.000386 0.000027 16 H 0.001413 -0.002475 0.000422 0.001057 -0.000647 -0.000002 17 H -0.002090 0.006334 0.000510 -0.004275 0.000615 0.000003 18 H -0.008879 -0.022883 -0.000588 -0.000530 0.000999 -0.000000 19 H 0.001352 -0.008299 -0.013173 -0.000756 -0.000783 0.000010 20 H 0.391138 -0.045963 -0.003207 0.014680 0.005324 -0.001838 21 H 0.397042 0.019600 -0.016411 0.021508 -0.085661 -0.011180 7 8 9 10 11 12 1 C -0.058725 -0.000942 0.013323 -0.010149 -0.005421 0.034468 2 Si 0.025357 0.023634 0.002223 -0.015917 -0.024405 0.308364 3 C -0.015514 -0.075811 -0.018210 0.392793 0.394773 0.027772 4 C -0.033012 0.468397 0.386699 -0.040079 -0.029231 -0.021200 5 C 0.417962 -0.076068 -0.027298 0.015136 0.016700 -0.021034 6 H -0.039863 -0.008240 -0.000991 -0.000184 -0.000180 -0.000085 7 H 0.592617 0.007952 -0.008159 0.000928 -0.000209 -0.000994 8 H 0.007952 0.600051 -0.039811 0.007413 -0.010701 -0.000141 9 H -0.008159 -0.039811 0.604866 -0.011801 -0.000575 -0.000025 10 H 0.000928 0.007413 -0.011801 0.561602 -0.030189 -0.002487 11 H -0.000209 -0.010701 -0.000575 -0.030189 0.572529 0.000758 12 F -0.000994 -0.000141 -0.000025 -0.002487 0.000758 9.231099 13 C 0.000001 -0.000965 -0.000657 -0.003000 0.007429 -0.063535 14 C -0.000452 -0.000216 -0.000060 0.003370 -0.006326 0.014795 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000117 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000145 0.000031 0.000001 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000401 19 H 0.000005 0.000038 -0.000004 0.000085 0.000711 0.000972 20 H -0.009077 -0.000134 -0.000196 -0.000027 0.000028 -0.001240 21 H 0.007839 0.000600 -0.000095 -0.000171 -0.000105 0.000807 13 14 15 16 17 18 1 C -0.042700 -0.020087 -0.002884 0.001413 -0.002090 -0.008879 2 Si 0.288226 -0.044047 0.006726 -0.002475 0.006334 -0.022883 3 C -0.027948 -0.017427 -0.002656 0.000422 0.000510 -0.000588 4 C 0.029980 0.021795 -0.001692 0.001057 -0.004275 -0.000530 5 C -0.034198 0.033708 -0.000386 -0.000647 0.000615 0.000999 6 H -0.001338 0.000581 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000001 -0.000452 0.000005 0.000000 0.000006 0.000010 8 H -0.000965 -0.000216 -0.000039 -0.000009 0.000145 0.000008 9 H -0.000657 -0.000060 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003000 0.003370 -0.000029 0.000002 0.000001 -0.000050 11 H 0.007429 -0.006326 0.000117 -0.000101 0.000879 -0.000056 12 F -0.063535 0.014795 -0.000052 -0.000153 -0.000047 -0.000401 13 C 5.909168 -0.211949 -0.056644 -0.007823 -0.063027 0.408302 14 C -0.211949 5.461178 0.426574 0.384256 0.430426 -0.037747 15 H -0.056644 0.426574 0.575342 -0.031007 -0.034838 -0.005462 16 H -0.007823 0.384256 -0.031007 0.579907 -0.031250 -0.007515 17 H -0.063027 0.430426 -0.034838 -0.031250 0.573169 0.007646 18 H 0.408302 -0.037747 -0.005462 -0.007515 0.007646 0.572142 19 H 0.393683 -0.035594 0.007493 -0.008105 -0.004772 -0.031794 20 H -0.000866 0.004170 -0.000062 -0.000002 -0.000018 0.000077 21 H 0.006432 -0.009386 0.002364 -0.000078 0.000158 0.000774 19 20 21 1 C 0.001352 0.391138 0.397042 2 Si -0.008299 -0.045963 0.019600 3 C -0.013173 -0.003207 -0.016411 4 C -0.000756 0.014680 0.021508 5 C -0.000783 0.005324 -0.085661 6 H 0.000010 -0.001838 -0.011180 7 H 0.000005 -0.009077 0.007839 8 H 0.000038 -0.000134 0.000600 9 H -0.000004 -0.000196 -0.000095 10 H 0.000085 -0.000027 -0.000171 11 H 0.000711 0.000028 -0.000105 12 F 0.000972 -0.001240 0.000807 13 C 0.393683 -0.000866 0.006432 14 C -0.035594 0.004170 -0.009386 15 H 0.007493 -0.000062 0.002364 16 H -0.008105 -0.000002 -0.000078 17 H -0.004772 -0.000018 0.000158 18 H -0.031794 0.000077 0.000774 19 H 0.570860 -0.000089 -0.000058 20 H -0.000089 0.559604 -0.031258 21 H -0.000058 -0.031258 0.581036 Mulliken charges: 1 1 C -0.637218 2 Si 1.631911 3 C -0.721256 4 C -0.138406 5 C -0.216251 6 H 0.100805 7 H 0.113324 8 H 0.104839 9 H 0.100734 10 H 0.132752 11 H 0.113575 12 F -0.507641 13 C -0.528570 14 C -0.397563 15 H 0.117108 16 H 0.122110 17 H 0.120396 18 H 0.125939 19 H 0.128216 20 H 0.118953 21 H 0.116245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402020 2 Si 1.631911 3 C -0.474930 4 C 0.067167 5 C -0.002123 12 F -0.507641 13 C -0.274415 14 C -0.037950 APT charges: 1 1 C -0.291407 2 Si 1.590123 3 C -0.290784 4 C 0.115972 5 C 0.116952 6 H -0.057657 7 H -0.039614 8 H -0.043295 9 H -0.053930 10 H -0.016136 11 H -0.003446 12 F -0.713977 13 C -0.273374 14 C 0.085040 15 H -0.014357 16 H -0.033201 17 H -0.014630 18 H -0.021247 19 H -0.022254 20 H -0.010419 21 H -0.008360 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310186 2 Si 1.590123 3 C -0.310366 4 C 0.018747 5 C 0.019681 12 F -0.713977 13 C -0.316874 14 C 0.022852 Electronic spatial extent (au): = 1261.2291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1654 Y= -1.8958 Z= 0.2203 Tot= 1.9157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2217 YY= -63.3243 ZZ= -57.1664 XY= 0.9092 XZ= -0.1744 YZ= 0.5863 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6825 YY= -4.4201 ZZ= 1.7377 XY= 0.9092 XZ= -0.1744 YZ= 0.5863 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6351 YYY= 2.5528 ZZZ= -1.9772 XYY= 1.7649 XXY= 7.1220 XXZ= -1.6429 XZZ= -2.3422 YZZ= 6.5754 YYZ= 1.9444 XYZ= -1.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2454 YYYY= -477.0859 ZZZZ= -333.1573 XXXY= -3.2394 XXXZ= -3.0808 YYYX= -1.3974 YYYZ= 0.2249 ZZZX= 0.9459 ZZZY= -3.3194 XXYY= -232.4592 XXZZ= -210.9977 YYZZ= -123.8654 XXYZ= -2.3837 YYXZ= 1.2863 ZZXY= -1.2553 N-N= 4.865637547270D+02 E-N=-2.449431480795D+03 KE= 6.240363701153D+02 Exact polarizability: 102.754 -1.176 85.440 0.216 0.954 86.918 Approx polarizability: 131.181 -1.733 123.891 0.051 -0.096 124.097 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 -0.000094534 -0.000085618 0.000101728 2 14 0.000249358 0.000696972 -0.000103942 3 6 0.000055229 -0.000163277 0.000114819 4 6 -0.000049871 -0.000053917 -0.000027456 5 6 -0.000057679 0.000002817 0.000056775 6 1 -0.000062362 0.000059960 0.000115541 7 1 0.000111627 -0.000135126 -0.000225255 8 1 -0.000161483 0.000005843 -0.000246469 9 1 0.000075132 -0.000005817 0.000117979 10 1 -0.000276862 0.000173873 0.000031086 11 1 0.000179590 -0.000153554 0.000003622 12 9 -0.000039097 -0.000123906 0.000013102 13 6 0.000090646 -0.000431318 0.000040240 14 6 -0.000282785 0.000255202 -0.000015752 15 1 0.000057904 0.000070922 -0.000019568 16 1 0.000004968 -0.000110504 0.000005295 17 1 0.000057458 0.000073439 0.000002931 18 1 0.000030116 -0.000001297 -0.000004300 19 1 0.000032638 0.000000514 0.000004076 20 1 -0.000231412 0.000052340 -0.000014924 21 1 0.000311421 -0.000127546 0.000050469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696972 RMS 0.000158151 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 486.5944125358 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000081 0.000053 -0.000004 Rot= 1.000000 -0.000009 0.000003 -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) = -626.034455126 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 0.62640491D+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= 6.63D+01 1.74D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.82D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-13 5.45D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.24D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10962 -24.64791 -10.17170 -10.17081 -10.17081 Alpha occ. eigenvalues -- -10.16107 -10.15275 -10.15253 -5.27958 -3.64039 Alpha occ. eigenvalues -- -3.63687 -3.63618 -1.16487 -0.80772 -0.76300 Alpha occ. eigenvalues -- -0.71196 -0.65133 -0.62402 -0.57006 -0.51299 Alpha occ. eigenvalues -- -0.47215 -0.46861 -0.45091 -0.43875 -0.43139 Alpha occ. eigenvalues -- -0.42226 -0.41159 -0.37860 -0.37630 -0.36809 Alpha occ. eigenvalues -- -0.35927 -0.35510 -0.34015 -0.33040 -0.28890 Alpha occ. eigenvalues -- -0.28318 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01412 0.01737 0.02567 Alpha virt. eigenvalues -- 0.03854 0.04261 0.04942 0.05361 0.05669 Alpha virt. eigenvalues -- 0.06870 0.07184 0.07510 0.08869 0.09008 Alpha virt. eigenvalues -- 0.09891 0.10221 0.10442 0.10897 0.12179 Alpha virt. eigenvalues -- 0.12249 0.12923 0.13102 0.13620 0.14206 Alpha virt. eigenvalues -- 0.14383 0.14944 0.15255 0.16141 0.17429 Alpha virt. eigenvalues -- 0.17592 0.18220 0.19562 0.20342 0.20799 Alpha virt. eigenvalues -- 0.21192 0.21906 0.22971 0.23764 0.24733 Alpha virt. eigenvalues -- 0.25470 0.26361 0.27803 0.28758 0.29151 Alpha virt. eigenvalues -- 0.29817 0.30376 0.31745 0.33198 0.34106 Alpha virt. eigenvalues -- 0.34247 0.34833 0.35662 0.36654 0.38201 Alpha virt. eigenvalues -- 0.38775 0.39359 0.41734 0.42025 0.43332 Alpha virt. eigenvalues -- 0.44578 0.46474 0.46937 0.47235 0.48665 Alpha virt. eigenvalues -- 0.52083 0.53031 0.53815 0.54469 0.55802 Alpha virt. eigenvalues -- 0.56763 0.57590 0.59141 0.60178 0.61163 Alpha virt. eigenvalues -- 0.62019 0.62493 0.63741 0.64093 0.65529 Alpha virt. eigenvalues -- 0.66383 0.67400 0.67764 0.70147 0.71164 Alpha virt. eigenvalues -- 0.71528 0.72994 0.73696 0.74200 0.74968 Alpha virt. eigenvalues -- 0.75097 0.75327 0.77359 0.78795 0.81026 Alpha virt. eigenvalues -- 0.82274 0.84565 0.87398 0.89130 0.90722 Alpha virt. eigenvalues -- 0.91408 0.93598 0.95364 0.96964 1.01058 Alpha virt. eigenvalues -- 1.02376 1.04606 1.05707 1.07061 1.09971 Alpha virt. eigenvalues -- 1.12089 1.14577 1.17271 1.18972 1.20859 Alpha virt. eigenvalues -- 1.23270 1.23723 1.25531 1.27686 1.29219 Alpha virt. eigenvalues -- 1.30096 1.31262 1.31629 1.34063 1.38625 Alpha virt. eigenvalues -- 1.38826 1.39753 1.39991 1.41726 1.45653 Alpha virt. eigenvalues -- 1.47297 1.48595 1.49190 1.50195 1.52302 Alpha virt. eigenvalues -- 1.58015 1.66636 1.67323 1.69534 1.70870 Alpha virt. eigenvalues -- 1.72888 1.76227 1.79959 1.81842 1.83344 Alpha virt. eigenvalues -- 1.84411 1.85554 1.86238 1.88320 1.89859 Alpha virt. eigenvalues -- 1.92650 1.94738 1.96199 1.99039 2.01789 Alpha virt. eigenvalues -- 2.04240 2.07625 2.09463 2.13606 2.14769 Alpha virt. eigenvalues -- 2.16221 2.17685 2.21067 2.22211 2.23599 Alpha virt. eigenvalues -- 2.25228 2.26081 2.26556 2.28158 2.30221 Alpha virt. eigenvalues -- 2.32144 2.33034 2.35857 2.36235 2.37935 Alpha virt. eigenvalues -- 2.40334 2.41659 2.44420 2.44914 2.46947 Alpha virt. eigenvalues -- 2.52350 2.55849 2.56904 2.61329 2.64151 Alpha virt. eigenvalues -- 2.72551 2.74239 2.74745 2.77011 2.78308 Alpha virt. eigenvalues -- 2.80621 2.81571 2.82836 2.83611 2.85142 Alpha virt. eigenvalues -- 2.86565 2.89631 2.91914 2.99954 3.02709 Alpha virt. eigenvalues -- 3.11907 3.20005 3.22062 3.23069 3.25856 Alpha virt. eigenvalues -- 3.27589 3.28637 3.32036 3.34296 3.38597 Alpha virt. eigenvalues -- 3.38803 3.41002 3.44267 3.44992 3.45882 Alpha virt. eigenvalues -- 3.49080 3.51525 3.53081 3.55016 3.55885 Alpha virt. eigenvalues -- 3.56994 3.59720 3.61095 3.62674 3.63827 Alpha virt. eigenvalues -- 3.64845 3.66602 3.68741 3.74377 3.75812 Alpha virt. eigenvalues -- 3.79449 3.81498 3.86293 3.89820 3.92671 Alpha virt. eigenvalues -- 4.18878 4.19498 4.21267 4.22514 4.23410 Alpha virt. eigenvalues -- 4.27832 4.31256 4.39786 4.41828 4.42494 Alpha virt. eigenvalues -- 4.46439 5.97959 6.39832 6.43007 6.48855 Alpha virt. eigenvalues -- 9.10140 9.10405 9.22883 9.28015 9.46741 Alpha virt. eigenvalues -- 11.54094 11.68297 11.73857 23.84973 23.89961 Alpha virt. eigenvalues -- 23.96692 23.99127 24.01641 24.05186 66.89875 Alpha virt. eigenvalues -- 141.47640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566235 0.299320 0.093583 -0.120356 0.137620 -0.026631 2 Si 0.299320 11.497848 0.259029 -0.067529 -0.131444 -0.003090 3 C 0.093583 0.259029 5.711559 0.045406 -0.024304 0.011839 4 C -0.120356 -0.067529 0.045406 5.392538 0.112367 -0.037787 5 C 0.137620 -0.131444 -0.024304 0.112367 5.465236 0.411741 6 H -0.026631 -0.003090 0.011839 -0.037787 0.411741 0.606466 7 H -0.058431 0.025356 -0.015560 -0.032979 0.417641 -0.039854 8 H -0.000718 0.023675 -0.075889 0.468299 -0.076154 -0.008209 9 H 0.013498 0.002230 -0.017462 0.386368 -0.027932 -0.000994 10 H -0.010104 -0.016448 0.392713 -0.040109 0.015487 -0.000183 11 H -0.005469 -0.024602 0.394561 -0.028943 0.016811 -0.000181 12 F 0.034297 0.308572 0.027415 -0.020924 -0.021063 -0.000086 13 C -0.042943 0.286957 -0.027899 0.030123 -0.033737 -0.001349 14 C -0.020089 -0.043005 -0.017429 0.021401 0.033699 0.000584 15 H -0.002733 0.006693 -0.002673 -0.001686 -0.000445 0.000027 16 H 0.001406 -0.002543 0.000425 0.001064 -0.000640 -0.000002 17 H -0.002142 0.006416 0.000548 -0.004286 0.000599 0.000003 18 H -0.008940 -0.022878 -0.000552 -0.000526 0.000976 -0.000000 19 H 0.001424 -0.008272 -0.013250 -0.000747 -0.000808 0.000011 20 H 0.390762 -0.046359 -0.003206 0.014819 0.005920 -0.001849 21 H 0.397621 0.019318 -0.016271 0.021410 -0.085833 -0.011195 7 8 9 10 11 12 1 C -0.058431 -0.000718 0.013498 -0.010104 -0.005469 0.034297 2 Si 0.025356 0.023675 0.002230 -0.016448 -0.024602 0.308572 3 C -0.015560 -0.075889 -0.017462 0.392713 0.394561 0.027415 4 C -0.032979 0.468299 0.386368 -0.040109 -0.028943 -0.020924 5 C 0.417641 -0.076154 -0.027932 0.015487 0.016811 -0.021063 6 H -0.039854 -0.008209 -0.000994 -0.000183 -0.000181 -0.000086 7 H 0.592685 0.007954 -0.008225 0.000919 -0.000212 -0.000996 8 H 0.007954 0.600120 -0.039813 0.007410 -0.010732 -0.000140 9 H -0.008225 -0.039813 0.604929 -0.011704 -0.000582 -0.000025 10 H 0.000919 0.007410 -0.011704 0.561091 -0.030064 -0.002412 11 H -0.000212 -0.010732 -0.000582 -0.030064 0.572304 0.000757 12 F -0.000996 -0.000140 -0.000025 -0.002412 0.000757 9.230632 13 C 0.000003 -0.001003 -0.000665 -0.003076 0.007422 -0.063536 14 C -0.000448 -0.000201 -0.000053 0.003419 -0.006309 0.014848 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000117 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000030 -0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000057 -0.000396 19 H 0.000005 0.000038 -0.000004 0.000089 0.000715 0.000991 20 H -0.008975 -0.000136 -0.000196 -0.000029 0.000028 -0.001194 21 H 0.007834 0.000596 -0.000094 -0.000174 -0.000106 0.000805 13 14 15 16 17 18 1 C -0.042943 -0.020089 -0.002733 0.001406 -0.002142 -0.008940 2 Si 0.286957 -0.043005 0.006693 -0.002543 0.006416 -0.022878 3 C -0.027899 -0.017429 -0.002673 0.000425 0.000548 -0.000552 4 C 0.030123 0.021401 -0.001686 0.001064 -0.004286 -0.000526 5 C -0.033737 0.033699 -0.000445 -0.000640 0.000599 0.000976 6 H -0.001349 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.001003 -0.000201 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000665 -0.000053 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003076 0.003419 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007422 -0.006309 0.000117 -0.000100 0.000879 -0.000057 12 F -0.063536 0.014848 -0.000052 -0.000153 -0.000047 -0.000396 13 C 5.911806 -0.213425 -0.056961 -0.007533 -0.063237 0.408148 14 C -0.213425 5.461592 0.426760 0.384187 0.430452 -0.037690 15 H -0.056961 0.426760 0.575488 -0.031025 -0.034848 -0.005480 16 H -0.007533 0.384187 -0.031025 0.579799 -0.031265 -0.007507 17 H -0.063237 0.430452 -0.034848 -0.031265 0.573395 0.007672 18 H 0.408148 -0.037690 -0.005480 -0.007507 0.007672 0.572312 19 H 0.393382 -0.035468 0.007520 -0.008098 -0.004794 -0.031823 20 H -0.000890 0.004192 -0.000066 -0.000002 -0.000017 0.000082 21 H 0.006351 -0.009317 0.002347 -0.000077 0.000160 0.000776 19 20 21 1 C 0.001424 0.390762 0.397621 2 Si -0.008272 -0.046359 0.019318 3 C -0.013250 -0.003206 -0.016271 4 C -0.000747 0.014819 0.021410 5 C -0.000808 0.005920 -0.085833 6 H 0.000011 -0.001849 -0.011195 7 H 0.000005 -0.008975 0.007834 8 H 0.000038 -0.000136 0.000596 9 H -0.000004 -0.000196 -0.000094 10 H 0.000089 -0.000029 -0.000174 11 H 0.000715 0.000028 -0.000106 12 F 0.000991 -0.001194 0.000805 13 C 0.393382 -0.000890 0.006351 14 C -0.035468 0.004192 -0.009317 15 H 0.007520 -0.000066 0.002347 16 H -0.008098 -0.000002 -0.000077 17 H -0.004794 -0.000017 0.000160 18 H -0.031823 0.000082 0.000776 19 H 0.571058 -0.000092 -0.000058 20 H -0.000092 0.559253 -0.031236 21 H -0.000058 -0.031236 0.580783 Mulliken charges: 1 1 C -0.637211 2 Si 1.630757 3 C -0.722582 4 C -0.137924 5 C -0.215737 6 H 0.100740 7 H 0.113258 8 H 0.104800 9 H 0.100689 10 H 0.133253 11 H 0.113765 12 F -0.507295 13 C -0.527940 14 C -0.397702 15 H 0.117082 16 H 0.122073 17 H 0.120333 18 H 0.125908 19 H 0.128181 20 H 0.119190 21 H 0.116361 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401660 2 Si 1.630757 3 C -0.475564 4 C 0.067566 5 C -0.001739 12 F -0.507295 13 C -0.273851 14 C -0.038213 APT charges: 1 1 C -0.291083 2 Si 1.589096 3 C -0.290446 4 C 0.116293 5 C 0.117141 6 H -0.057718 7 H -0.039630 8 H -0.043244 9 H -0.053996 10 H -0.016308 11 H -0.003397 12 F -0.713648 13 C -0.273490 14 C 0.085176 15 H -0.014380 16 H -0.033070 17 H -0.014682 18 H -0.021423 19 H -0.022416 20 H -0.010593 21 H -0.008182 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309858 2 Si 1.589096 3 C -0.310152 4 C 0.019053 5 C 0.019793 12 F -0.713648 13 C -0.317329 14 C 0.023045 Electronic spatial extent (au): = 1261.1298 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1709 Y= -1.8854 Z= 0.2194 Tot= 1.9058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2349 YY= -63.3002 ZZ= -57.1959 XY= 0.9001 XZ= -0.1743 YZ= 0.5789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6755 YY= -4.3899 ZZ= 1.7144 XY= 0.9001 XZ= -0.1743 YZ= 0.5789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5768 YYY= 2.5986 ZZZ= -1.9619 XYY= 1.7576 XXY= 7.0694 XXZ= -1.6486 XZZ= -2.4373 YZZ= 6.6063 YYZ= 1.9437 XYZ= -1.0293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0299 YYYY= -477.0055 ZZZZ= -333.2878 XXXY= -3.2589 XXXZ= -3.1113 YYYX= -1.3754 YYYZ= 0.2208 ZZZX= 0.9726 ZZZY= -3.3697 XXYY= -232.4077 XXZZ= -211.2125 YYZZ= -123.8306 XXYZ= -2.4345 YYXZ= 1.2725 ZZXY= -1.2607 N-N= 4.865944125358D+02 E-N=-2.449491313773D+03 KE= 6.240382472135D+02 Exact polarizability: 102.782 -1.190 85.448 0.216 0.960 86.913 Approx polarizability: 131.221 -1.760 123.926 0.055 -0.080 124.087 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 -0.000831403 0.000099664 -0.000003751 2 14 0.000433864 -0.000263293 0.000020181 3 6 -0.000518866 0.000566301 -0.000051912 4 6 0.000157855 -0.000096935 0.000327587 5 6 0.000260639 -0.000095046 -0.000304047 6 1 -0.000160314 0.000151981 0.000293891 7 1 0.000036596 -0.000016765 -0.000017541 8 1 0.000017248 -0.000017098 -0.000009688 9 1 -0.000198263 0.000038509 -0.000297113 10 1 0.000098846 -0.000091186 -0.000076154 11 1 0.000318674 -0.000221941 -0.000039340 12 9 -0.000038083 0.000091053 -0.000010935 13 6 -0.000056831 0.000064587 0.000012652 14 6 0.000038150 -0.000009146 -0.000009874 15 1 -0.000009590 -0.000004335 0.000003517 16 1 -0.000000332 0.000013863 -0.000000503 17 1 -0.000009942 -0.000010004 -0.000002430 18 1 -0.000020795 -0.000018100 0.000006922 19 1 -0.000012816 -0.000014642 -0.000002018 20 1 0.000356270 -0.000133926 0.000065566 21 1 0.000139093 -0.000033542 0.000094988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831403 RMS 0.000199417 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 486.5636837954 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000081 -0.000053 0.000004 Rot= 1.000000 0.000009 -0.000003 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) = -626.034455114 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 0.63293336D+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= 6.62D+01 1.75D+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= 4.45D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.73D-10 1.42D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.98D-13 5.16D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10967 -24.64773 -10.17177 -10.17090 -10.17069 Alpha occ. eigenvalues -- -10.16092 -10.15281 -10.15258 -5.27963 -3.64043 Alpha occ. eigenvalues -- -3.63690 -3.63624 -1.16464 -0.80767 -0.76284 Alpha occ. eigenvalues -- -0.71202 -0.65117 -0.62385 -0.57000 -0.51314 Alpha occ. eigenvalues -- -0.47217 -0.46859 -0.45079 -0.43863 -0.43125 Alpha occ. eigenvalues -- -0.42205 -0.41147 -0.37827 -0.37620 -0.36814 Alpha occ. eigenvalues -- -0.35916 -0.35434 -0.34061 -0.33048 -0.28900 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01416 0.01734 0.02550 Alpha virt. eigenvalues -- 0.03857 0.04256 0.04936 0.05361 0.05666 Alpha virt. eigenvalues -- 0.06879 0.07178 0.07507 0.08868 0.09005 Alpha virt. eigenvalues -- 0.09893 0.10224 0.10450 0.10899 0.12184 Alpha virt. eigenvalues -- 0.12250 0.12928 0.13109 0.13639 0.14213 Alpha virt. eigenvalues -- 0.14398 0.14938 0.15256 0.16150 0.17418 Alpha virt. eigenvalues -- 0.17600 0.18211 0.19568 0.20327 0.20757 Alpha virt. eigenvalues -- 0.21172 0.21925 0.22988 0.23767 0.24742 Alpha virt. eigenvalues -- 0.25458 0.26349 0.27752 0.28773 0.29169 Alpha virt. eigenvalues -- 0.29829 0.30378 0.31737 0.33213 0.34121 Alpha virt. eigenvalues -- 0.34230 0.34806 0.35668 0.36666 0.38194 Alpha virt. eigenvalues -- 0.38777 0.39372 0.41730 0.42020 0.43341 Alpha virt. eigenvalues -- 0.44555 0.46496 0.46965 0.47249 0.48658 Alpha virt. eigenvalues -- 0.52154 0.53048 0.53789 0.54478 0.55803 Alpha virt. eigenvalues -- 0.56756 0.57616 0.59130 0.60143 0.61171 Alpha virt. eigenvalues -- 0.62012 0.62497 0.63789 0.64048 0.65557 Alpha virt. eigenvalues -- 0.66359 0.67391 0.67791 0.70226 0.71192 Alpha virt. eigenvalues -- 0.71520 0.72935 0.73693 0.74229 0.74960 Alpha virt. eigenvalues -- 0.75107 0.75280 0.77345 0.78791 0.81013 Alpha virt. eigenvalues -- 0.82260 0.84553 0.87290 0.89119 0.90687 Alpha virt. eigenvalues -- 0.91380 0.93586 0.95328 0.96947 1.01197 Alpha virt. eigenvalues -- 1.02416 1.04545 1.05732 1.07093 1.09995 Alpha virt. eigenvalues -- 1.12150 1.14496 1.17295 1.18946 1.20854 Alpha virt. eigenvalues -- 1.23241 1.23718 1.25487 1.27663 1.29234 Alpha virt. eigenvalues -- 1.30112 1.31256 1.31609 1.34045 1.38542 Alpha virt. eigenvalues -- 1.38843 1.39728 1.39979 1.41715 1.45625 Alpha virt. eigenvalues -- 1.47313 1.48560 1.49190 1.50201 1.52302 Alpha virt. eigenvalues -- 1.58046 1.66687 1.67309 1.69499 1.70843 Alpha virt. eigenvalues -- 1.72907 1.76194 1.79916 1.81840 1.83319 Alpha virt. eigenvalues -- 1.84391 1.85692 1.86266 1.88294 1.89869 Alpha virt. eigenvalues -- 1.92599 1.94762 1.96215 1.98977 2.01752 Alpha virt. eigenvalues -- 2.04186 2.07649 2.09453 2.13536 2.14755 Alpha virt. eigenvalues -- 2.16226 2.17669 2.21195 2.22208 2.23727 Alpha virt. eigenvalues -- 2.25188 2.26012 2.26542 2.28104 2.30178 Alpha virt. eigenvalues -- 2.32140 2.33034 2.35832 2.36192 2.37931 Alpha virt. eigenvalues -- 2.40377 2.41794 2.44589 2.44991 2.46976 Alpha virt. eigenvalues -- 2.52150 2.55793 2.56802 2.61386 2.64094 Alpha virt. eigenvalues -- 2.72541 2.74229 2.74778 2.77041 2.78321 Alpha virt. eigenvalues -- 2.80584 2.81599 2.82703 2.83725 2.85113 Alpha virt. eigenvalues -- 2.86588 2.89644 2.91899 2.99945 3.02783 Alpha virt. eigenvalues -- 3.11927 3.19990 3.21906 3.23087 3.25826 Alpha virt. eigenvalues -- 3.27556 3.28626 3.31996 3.34456 3.38626 Alpha virt. eigenvalues -- 3.38856 3.41084 3.44250 3.45056 3.45740 Alpha virt. eigenvalues -- 3.49171 3.51559 3.53054 3.55042 3.55885 Alpha virt. eigenvalues -- 3.56916 3.59749 3.61052 3.62661 3.63861 Alpha virt. eigenvalues -- 3.64874 3.66603 3.68768 3.74341 3.75886 Alpha virt. eigenvalues -- 3.79408 3.81475 3.86308 3.89834 3.92589 Alpha virt. eigenvalues -- 4.18849 4.19503 4.21257 4.22519 4.23416 Alpha virt. eigenvalues -- 4.27940 4.31361 4.39524 4.41798 4.42371 Alpha virt. eigenvalues -- 4.46169 5.98068 6.39861 6.43025 6.48885 Alpha virt. eigenvalues -- 9.10157 9.10423 9.22920 9.28048 9.46726 Alpha virt. eigenvalues -- 11.54198 11.68310 11.73881 23.84925 23.89967 Alpha virt. eigenvalues -- 23.96650 23.99085 24.01631 24.05121 66.89889 Alpha virt. eigenvalues -- 141.47775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565308 0.296751 0.092579 -0.118916 0.140783 -0.027799 2 Si 0.296751 11.494832 0.258280 -0.066961 -0.129295 -0.003208 3 C 0.092579 0.258280 5.708873 0.047239 -0.022525 0.011633 4 C -0.118916 -0.066961 0.047239 5.393552 0.107670 -0.036995 5 C 0.140783 -0.129295 -0.022525 0.107670 5.463765 0.412531 6 H -0.027799 -0.003208 0.011633 -0.036995 0.412531 0.606253 7 H -0.058455 0.025262 -0.015545 -0.032887 0.417797 -0.039859 8 H -0.000838 0.023551 -0.075770 0.468528 -0.076141 -0.008159 9 H 0.013251 0.002169 -0.018534 0.386840 -0.026992 -0.000986 10 H -0.010148 -0.015942 0.392617 -0.039986 0.015158 -0.000183 11 H -0.005355 -0.023943 0.395179 -0.029793 0.016581 -0.000180 12 F 0.034599 0.308855 0.027523 -0.021073 -0.021120 -0.000085 13 C -0.042616 0.287854 -0.027509 0.029817 -0.034471 -0.001338 14 C -0.020003 -0.043874 -0.017573 0.021670 0.033729 0.000582 15 H -0.002734 0.006709 -0.002727 -0.001666 -0.000414 0.000027 16 H 0.001408 -0.002520 0.000440 0.001052 -0.000645 -0.000002 17 H -0.002163 0.006508 0.000545 -0.004279 0.000599 0.000003 18 H -0.008910 -0.022747 -0.000572 -0.000520 0.000964 -0.000000 19 H 0.001344 -0.008260 -0.013289 -0.000722 -0.000740 0.000010 20 H 0.391167 -0.045713 -0.003154 0.014484 0.005235 -0.001840 21 H 0.397558 0.019777 -0.016249 0.021261 -0.085812 -0.011279 7 8 9 10 11 12 1 C -0.058455 -0.000838 0.013251 -0.010148 -0.005355 0.034599 2 Si 0.025262 0.023551 0.002169 -0.015942 -0.023943 0.308855 3 C -0.015545 -0.075770 -0.018534 0.392617 0.395179 0.027523 4 C -0.032887 0.468528 0.386840 -0.039986 -0.029793 -0.021073 5 C 0.417797 -0.076141 -0.026992 0.015158 0.016581 -0.021120 6 H -0.039859 -0.008159 -0.000986 -0.000183 -0.000180 -0.000085 7 H 0.592537 0.007946 -0.008194 0.000925 -0.000211 -0.000992 8 H 0.007946 0.600006 -0.039822 0.007417 -0.010853 -0.000141 9 H -0.008194 -0.039822 0.604841 -0.011800 -0.000562 -0.000025 10 H 0.000925 0.007417 -0.011800 0.561708 -0.030243 -0.002459 11 H -0.000211 -0.010853 -0.000562 -0.030243 0.572664 0.000768 12 F -0.000992 -0.000141 -0.000025 -0.002459 0.000768 9.230825 13 C 0.000000 -0.000965 -0.000655 -0.002967 0.007251 -0.063587 14 C -0.000451 -0.000220 -0.000062 0.003371 -0.006281 0.014815 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000006 0.000145 0.000031 0.000000 0.000875 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000054 -0.000398 19 H 0.000005 0.000039 -0.000004 0.000086 0.000714 0.000983 20 H -0.009060 -0.000131 -0.000195 -0.000026 0.000028 -0.001249 21 H 0.007826 0.000598 -0.000095 -0.000170 -0.000106 0.000798 13 14 15 16 17 18 1 C -0.042616 -0.020003 -0.002734 0.001408 -0.002163 -0.008910 2 Si 0.287854 -0.043874 0.006709 -0.002520 0.006508 -0.022747 3 C -0.027509 -0.017573 -0.002727 0.000440 0.000545 -0.000572 4 C 0.029817 0.021670 -0.001666 0.001052 -0.004279 -0.000520 5 C -0.034471 0.033729 -0.000414 -0.000645 0.000599 0.000964 6 H -0.001338 0.000582 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000000 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000965 -0.000220 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000655 -0.000062 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002967 0.003371 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007251 -0.006281 0.000119 -0.000100 0.000875 -0.000054 12 F -0.063587 0.014815 -0.000052 -0.000152 -0.000047 -0.000398 13 C 5.909729 -0.212585 -0.056927 -0.007615 -0.063292 0.408223 14 C -0.212585 5.461665 0.426723 0.384187 0.430443 -0.037829 15 H -0.056927 0.426723 0.575540 -0.031030 -0.034848 -0.005476 16 H -0.007615 0.384187 -0.031030 0.579928 -0.031273 -0.007512 17 H -0.063292 0.430443 -0.034848 -0.031273 0.573436 0.007673 18 H 0.408223 -0.037829 -0.005476 -0.007512 0.007673 0.572359 19 H 0.393635 -0.035571 0.007518 -0.008100 -0.004785 -0.031816 20 H -0.000902 0.004158 -0.000062 -0.000002 -0.000017 0.000077 21 H 0.006357 -0.009363 0.002327 -0.000077 0.000162 0.000770 19 20 21 1 C 0.001344 0.391167 0.397558 2 Si -0.008260 -0.045713 0.019777 3 C -0.013289 -0.003154 -0.016249 4 C -0.000722 0.014484 0.021261 5 C -0.000740 0.005235 -0.085812 6 H 0.000010 -0.001840 -0.011279 7 H 0.000005 -0.009060 0.007826 8 H 0.000039 -0.000131 0.000598 9 H -0.000004 -0.000195 -0.000095 10 H 0.000086 -0.000026 -0.000170 11 H 0.000714 0.000028 -0.000106 12 F 0.000983 -0.001249 0.000798 13 C 0.393635 -0.000902 0.006357 14 C -0.035571 0.004158 -0.009363 15 H 0.007518 -0.000062 0.002327 16 H -0.008100 -0.000002 -0.000077 17 H -0.004785 -0.000017 0.000162 18 H -0.031816 0.000077 0.000770 19 H 0.571042 -0.000089 -0.000057 20 H -0.000089 0.559906 -0.031368 21 H -0.000057 -0.031368 0.581066 Mulliken charges: 1 1 C -0.636810 2 Si 1.631916 3 C -0.721460 4 C -0.138313 5 C -0.216657 6 H 0.100874 7 H 0.113334 8 H 0.104852 9 H 0.100789 10 H 0.132719 11 H 0.113501 12 F -0.507787 13 C -0.527439 14 C -0.397530 15 H 0.117039 16 H 0.122022 17 H 0.120277 18 H 0.125790 19 H 0.128057 20 H 0.118752 21 H 0.116076 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401983 2 Si 1.631916 3 C -0.475240 4 C 0.067328 5 C -0.002449 12 F -0.507787 13 C -0.273592 14 C -0.038192 APT charges: 1 1 C -0.291790 2 Si 1.590995 3 C -0.290977 4 C 0.115714 5 C 0.116555 6 H -0.057579 7 H -0.039664 8 H -0.043288 9 H -0.053925 10 H -0.016336 11 H -0.003233 12 F -0.713591 13 C -0.273226 14 C 0.085229 15 H -0.014470 16 H -0.033200 17 H -0.014757 18 H -0.021426 19 H -0.022440 20 H -0.010493 21 H -0.008096 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310379 2 Si 1.590995 3 C -0.310546 4 C 0.018500 5 C 0.019312 12 F -0.713591 13 C -0.317093 14 C 0.022801 Electronic spatial extent (au): = 1261.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1524 Y= -1.8942 Z= 0.2200 Tot= 1.9130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2496 YY= -63.3146 ZZ= -57.1410 XY= 0.9072 XZ= -0.1717 YZ= 0.5876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6521 YY= -4.4128 ZZ= 1.7607 XY= 0.9072 XZ= -0.1717 YZ= 0.5876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6474 YYY= 2.5822 ZZZ= -1.9445 XYY= 1.7579 XXY= 7.1480 XXZ= -1.6291 XZZ= -2.2551 YZZ= 6.5284 YYZ= 1.9128 XYZ= -1.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4642 YYYY= -477.0481 ZZZZ= -333.0474 XXXY= -3.0866 XXXZ= -3.0678 YYYX= -1.4158 YYYZ= 0.2550 ZZZX= 1.0175 ZZZY= -3.3261 XXYY= -232.5204 XXZZ= -210.9408 YYZZ= -123.8114 XXYZ= -2.3849 YYXZ= 1.2597 ZZXY= -1.3483 N-N= 4.865636837954D+02 E-N=-2.449431070231D+03 KE= 6.240365911982D+02 Exact polarizability: 102.720 -1.170 85.432 0.208 0.951 86.930 Approx polarizability: 131.107 -1.725 123.884 0.034 -0.103 124.123 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 0.000829203 -0.000096400 0.000018236 2 14 -0.000434378 0.000263629 -0.000018546 3 6 0.000513099 -0.000566424 0.000039462 4 6 -0.000150197 0.000094116 -0.000332388 5 6 -0.000252244 0.000089382 0.000308034 6 1 0.000155397 -0.000149552 -0.000299901 7 1 -0.000036494 0.000015702 0.000019170 8 1 -0.000017324 0.000017977 0.000006573 9 1 0.000191340 -0.000035058 0.000299488 10 1 -0.000100209 0.000093572 0.000079893 11 1 -0.000313290 0.000232038 0.000046376 12 9 0.000038335 -0.000090680 0.000015861 13 6 0.000056917 -0.000064330 -0.000011394 14 6 -0.000038291 0.000008905 0.000007993 15 1 0.000009619 0.000002429 -0.000006132 16 1 0.000000310 -0.000013951 -0.000001695 17 1 0.000009823 0.000011493 -0.000000476 18 1 0.000020938 0.000016541 -0.000004897 19 1 0.000012818 0.000016515 0.000003787 20 1 -0.000357224 0.000122076 -0.000071380 21 1 -0.000138149 0.000032021 -0.000098066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829203 RMS 0.000198960 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 486.5800568216 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000020 -0.000052 -0.000045 Rot= 1.000000 0.000019 0.000020 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) = -626.034453906 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 0.63020386D+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= 6.63D+01 1.74D+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= 4.46D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.04D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.41D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.25D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17179 -10.17080 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15282 -10.15252 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16476 -0.80770 -0.76291 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62393 -0.57003 -0.51307 Alpha occ. eigenvalues -- -0.47227 -0.46850 -0.45085 -0.43871 -0.43130 Alpha occ. eigenvalues -- -0.42215 -0.41153 -0.37841 -0.37622 -0.36822 Alpha occ. eigenvalues -- -0.35922 -0.35466 -0.34040 -0.33041 -0.28895 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01415 0.01736 0.02561 Alpha virt. eigenvalues -- 0.03855 0.04256 0.04943 0.05361 0.05664 Alpha virt. eigenvalues -- 0.06874 0.07181 0.07509 0.08870 0.09004 Alpha virt. eigenvalues -- 0.09891 0.10222 0.10449 0.10892 0.12181 Alpha virt. eigenvalues -- 0.12251 0.12925 0.13105 0.13624 0.14206 Alpha virt. eigenvalues -- 0.14398 0.14938 0.15259 0.16146 0.17422 Alpha virt. eigenvalues -- 0.17597 0.18219 0.19562 0.20346 0.20783 Alpha virt. eigenvalues -- 0.21172 0.21912 0.22990 0.23768 0.24724 Alpha virt. eigenvalues -- 0.25469 0.26351 0.27769 0.28770 0.29162 Alpha virt. eigenvalues -- 0.29812 0.30381 0.31757 0.33198 0.34119 Alpha virt. eigenvalues -- 0.34236 0.34810 0.35665 0.36668 0.38191 Alpha virt. eigenvalues -- 0.38774 0.39365 0.41734 0.42021 0.43333 Alpha virt. eigenvalues -- 0.44566 0.46495 0.46942 0.47245 0.48665 Alpha virt. eigenvalues -- 0.52131 0.53042 0.53801 0.54473 0.55806 Alpha virt. eigenvalues -- 0.56746 0.57598 0.59131 0.60178 0.61167 Alpha virt. eigenvalues -- 0.62019 0.62490 0.63755 0.64073 0.65543 Alpha virt. eigenvalues -- 0.66368 0.67386 0.67794 0.70196 0.71150 Alpha virt. eigenvalues -- 0.71533 0.72983 0.73706 0.74219 0.74955 Alpha virt. eigenvalues -- 0.75109 0.75305 0.77341 0.78792 0.81016 Alpha virt. eigenvalues -- 0.82272 0.84567 0.87353 0.89131 0.90703 Alpha virt. eigenvalues -- 0.91387 0.93596 0.95326 0.96980 1.01053 Alpha virt. eigenvalues -- 1.02436 1.04602 1.05711 1.07069 1.09993 Alpha virt. eigenvalues -- 1.12108 1.14548 1.17288 1.18964 1.20855 Alpha virt. eigenvalues -- 1.23269 1.23712 1.25517 1.27671 1.29240 Alpha virt. eigenvalues -- 1.30037 1.31308 1.31626 1.34044 1.38606 Alpha virt. eigenvalues -- 1.38797 1.39750 1.39985 1.41693 1.45632 Alpha virt. eigenvalues -- 1.47293 1.48593 1.49199 1.50177 1.52292 Alpha virt. eigenvalues -- 1.58023 1.66663 1.67304 1.69527 1.70826 Alpha virt. eigenvalues -- 1.72906 1.76203 1.79972 1.81842 1.83321 Alpha virt. eigenvalues -- 1.84409 1.85694 1.86257 1.88281 1.89885 Alpha virt. eigenvalues -- 1.92587 1.94737 1.96197 1.98997 2.01875 Alpha virt. eigenvalues -- 2.04226 2.07501 2.09486 2.13551 2.14778 Alpha virt. eigenvalues -- 2.16219 2.17679 2.21181 2.22185 2.23780 Alpha virt. eigenvalues -- 2.25167 2.25983 2.26547 2.28146 2.30202 Alpha virt. eigenvalues -- 2.32136 2.33044 2.35839 2.36226 2.37929 Alpha virt. eigenvalues -- 2.40386 2.41773 2.44453 2.44911 2.46944 Alpha virt. eigenvalues -- 2.52283 2.55769 2.56889 2.61395 2.64101 Alpha virt. eigenvalues -- 2.72544 2.74257 2.74758 2.77016 2.78305 Alpha virt. eigenvalues -- 2.80607 2.81569 2.82782 2.83654 2.85134 Alpha virt. eigenvalues -- 2.86603 2.89638 2.91885 2.99964 3.02730 Alpha virt. eigenvalues -- 3.11928 3.20040 3.21960 3.23068 3.25794 Alpha virt. eigenvalues -- 3.27584 3.28650 3.32005 3.34387 3.38610 Alpha virt. eigenvalues -- 3.38829 3.41042 3.44280 3.45049 3.45798 Alpha virt. eigenvalues -- 3.49097 3.51584 3.53130 3.55062 3.55831 Alpha virt. eigenvalues -- 3.56930 3.59739 3.61078 3.62663 3.63824 Alpha virt. eigenvalues -- 3.64848 3.66563 3.68757 3.74322 3.75842 Alpha virt. eigenvalues -- 3.79444 3.81497 3.86294 3.89841 3.92622 Alpha virt. eigenvalues -- 4.18859 4.19505 4.21261 4.22516 4.23413 Alpha virt. eigenvalues -- 4.27865 4.31330 4.39661 4.41842 4.42369 Alpha virt. eigenvalues -- 4.46340 5.98017 6.39845 6.43016 6.48865 Alpha virt. eigenvalues -- 9.10149 9.10415 9.22904 9.28028 9.46730 Alpha virt. eigenvalues -- 11.54139 11.68299 11.73869 23.84953 23.89963 Alpha virt. eigenvalues -- 23.96676 23.99093 24.01640 24.05156 66.89882 Alpha virt. eigenvalues -- 141.47712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565977 0.299065 0.092961 -0.119742 0.138931 -0.027285 2 Si 0.299065 11.495965 0.258445 -0.067630 -0.130087 -0.003058 3 C 0.092961 0.258445 5.708196 0.047672 -0.023594 0.011754 4 C -0.119742 -0.067630 0.047672 5.393419 0.110063 -0.037677 5 C 0.138931 -0.130087 -0.023594 0.110063 5.463744 0.412124 6 H -0.027285 -0.003058 0.011754 -0.037677 0.412124 0.606714 7 H -0.058631 0.025279 -0.015430 -0.033144 0.417983 -0.039808 8 H -0.000857 0.023554 -0.075610 0.468247 -0.076063 -0.008211 9 H 0.013281 0.002118 -0.017905 0.386660 -0.027128 -0.000989 10 H -0.010118 -0.015971 0.392658 -0.040084 0.015237 -0.000182 11 H -0.005289 -0.024038 0.395150 -0.029940 0.016684 -0.000181 12 F 0.034427 0.308765 0.027529 -0.020980 -0.021117 -0.000086 13 C -0.042938 0.287109 -0.027716 0.030212 -0.034457 -0.001346 14 C -0.020228 -0.043268 -0.017497 0.021498 0.033902 0.000581 15 H -0.002754 0.006819 -0.002754 -0.001680 -0.000435 0.000027 16 H 0.001416 -0.002557 0.000435 0.001062 -0.000649 -0.000002 17 H -0.002142 0.006388 0.000605 -0.004290 0.000604 0.000003 18 H -0.008902 -0.022885 -0.000537 -0.000527 0.000987 -0.000001 19 H 0.001395 -0.008146 -0.013348 -0.000729 -0.000792 0.000011 20 H 0.390749 -0.046145 -0.003285 0.014701 0.005980 -0.001854 21 H 0.397577 0.019251 -0.016258 0.021402 -0.085749 -0.011265 7 8 9 10 11 12 1 C -0.058631 -0.000857 0.013281 -0.010118 -0.005289 0.034427 2 Si 0.025279 0.023554 0.002118 -0.015971 -0.024038 0.308765 3 C -0.015430 -0.075610 -0.017905 0.392658 0.395150 0.027529 4 C -0.033144 0.468247 0.386660 -0.040084 -0.029940 -0.020980 5 C 0.417983 -0.076063 -0.027128 0.015237 0.016684 -0.021117 6 H -0.039808 -0.008211 -0.000989 -0.000182 -0.000181 -0.000086 7 H 0.592564 0.007953 -0.008184 0.000915 -0.000211 -0.000999 8 H 0.007953 0.600153 -0.039875 0.007412 -0.010843 -0.000142 9 H -0.008184 -0.039875 0.604498 -0.011731 -0.000561 -0.000023 10 H 0.000915 0.007412 -0.011731 0.561762 -0.030242 -0.002477 11 H -0.000211 -0.010843 -0.000561 -0.030242 0.572856 0.000771 12 F -0.000999 -0.000142 -0.000023 -0.002477 0.000771 9.230740 13 C 0.000007 -0.000981 -0.000660 -0.002986 0.007249 -0.063655 14 C -0.000450 -0.000201 -0.000055 0.003374 -0.006290 0.014848 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000120 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000030 -0.000000 0.000872 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000054 -0.000398 19 H 0.000005 0.000039 -0.000003 0.000087 0.000717 0.000989 20 H -0.008976 -0.000134 -0.000194 -0.000026 0.000028 -0.001183 21 H 0.007843 0.000609 -0.000097 -0.000172 -0.000108 0.000801 13 14 15 16 17 18 1 C -0.042938 -0.020228 -0.002754 0.001416 -0.002142 -0.008902 2 Si 0.287109 -0.043268 0.006819 -0.002557 0.006388 -0.022885 3 C -0.027716 -0.017497 -0.002754 0.000435 0.000605 -0.000537 4 C 0.030212 0.021498 -0.001680 0.001062 -0.004290 -0.000527 5 C -0.034457 0.033902 -0.000435 -0.000649 0.000604 0.000987 6 H -0.001346 0.000581 0.000027 -0.000002 0.000003 -0.000001 7 H 0.000007 -0.000450 0.000005 0.000000 0.000006 0.000010 8 H -0.000981 -0.000201 -0.000039 -0.000009 0.000144 0.000008 9 H -0.000660 -0.000055 -0.000002 -0.000001 0.000030 0.000008 10 H -0.002986 0.003374 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007249 -0.006290 0.000120 -0.000100 0.000872 -0.000054 12 F -0.063655 0.014848 -0.000052 -0.000153 -0.000047 -0.000398 13 C 5.911396 -0.213268 -0.056957 -0.007544 -0.063283 0.408220 14 C -0.213268 5.461841 0.426729 0.384162 0.430468 -0.037803 15 H -0.056957 0.426729 0.575528 -0.031028 -0.034841 -0.005482 16 H -0.007544 0.384162 -0.031028 0.579867 -0.031263 -0.007511 17 H -0.063283 0.430468 -0.034841 -0.031263 0.573367 0.007676 18 H 0.408220 -0.037803 -0.005482 -0.007511 0.007676 0.572391 19 H 0.393471 -0.035460 0.007513 -0.008096 -0.004783 -0.031824 20 H -0.000888 0.004192 -0.000066 -0.000002 -0.000017 0.000081 21 H 0.006385 -0.009306 0.002348 -0.000077 0.000160 0.000773 19 20 21 1 C 0.001395 0.390749 0.397577 2 Si -0.008146 -0.046145 0.019251 3 C -0.013348 -0.003285 -0.016258 4 C -0.000729 0.014701 0.021402 5 C -0.000792 0.005980 -0.085749 6 H 0.000011 -0.001854 -0.011265 7 H 0.000005 -0.008976 0.007843 8 H 0.000039 -0.000134 0.000609 9 H -0.000003 -0.000194 -0.000097 10 H 0.000087 -0.000026 -0.000172 11 H 0.000717 0.000028 -0.000108 12 F 0.000989 -0.001183 0.000801 13 C 0.393471 -0.000888 0.006385 14 C -0.035460 0.004192 -0.009306 15 H 0.007513 -0.000066 0.002348 16 H -0.008096 -0.000002 -0.000077 17 H -0.004783 -0.000017 0.000160 18 H -0.031824 0.000081 0.000773 19 H 0.570969 -0.000092 -0.000058 20 H -0.000092 0.559117 -0.031235 21 H -0.000058 -0.031235 0.580784 Mulliken charges: 1 1 C -0.636894 2 Si 1.631029 3 C -0.721471 4 C -0.138513 5 C -0.216169 6 H 0.100731 7 H 0.113263 8 H 0.104849 9 H 0.100814 10 H 0.132623 11 H 0.113412 12 F -0.507558 13 C -0.527367 14 C -0.397770 15 H 0.117031 16 H 0.122049 17 H 0.120343 18 H 0.125820 19 H 0.128136 20 H 0.119249 21 H 0.116394 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401251 2 Si 1.631029 3 C -0.475436 4 C 0.067149 5 C -0.002174 12 F -0.507558 13 C -0.273411 14 C -0.038348 APT charges: 1 1 C -0.290751 2 Si 1.590056 3 C -0.291382 4 C 0.115928 5 C 0.116915 6 H -0.057935 7 H -0.039541 8 H -0.043421 9 H -0.053661 10 H -0.016328 11 H -0.003447 12 F -0.713617 13 C -0.273329 14 C 0.085189 15 H -0.014421 16 H -0.033136 17 H -0.014711 18 H -0.021410 19 H -0.022440 20 H -0.010374 21 H -0.008185 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309310 2 Si 1.590056 3 C -0.311157 4 C 0.018846 5 C 0.019440 12 F -0.713617 13 C -0.317180 14 C 0.022922 Electronic spatial extent (au): = 1261.1784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1619 Y= -1.8906 Z= 0.2169 Tot= 1.9099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2483 YY= -63.3003 ZZ= -57.1692 XY= 0.8966 XZ= -0.2020 YZ= 0.5988 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6577 YY= -4.3944 ZZ= 1.7367 XY= 0.8966 XZ= -0.2020 YZ= 0.5988 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6292 YYY= 2.5924 ZZZ= -1.9983 XYY= 1.7680 XXY= 7.0978 XXZ= -1.6952 XZZ= -2.3439 YZZ= 6.5666 YYZ= 1.9287 XYZ= -0.9949 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2450 YYYY= -477.0781 ZZZZ= -333.1769 XXXY= -3.1704 XXXZ= -3.1726 YYYX= -1.3840 YYYZ= 0.2515 ZZZX= 0.8401 ZZZY= -3.2754 XXYY= -232.4433 XXZZ= -211.0852 YYZZ= -123.7970 XXYZ= -2.3824 YYXZ= 1.2573 ZZXY= -1.3256 N-N= 4.865800568216D+02 E-N=-2.449463250730D+03 KE= 6.240375188622D+02 Exact polarizability: 102.737 -1.188 85.452 0.222 0.954 86.921 Approx polarizability: 131.137 -1.759 123.932 0.069 -0.101 124.105 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 -0.001198027 0.000120582 -0.000473276 2 14 -0.000022389 -0.000014865 0.000129692 3 6 0.000879086 -0.000923423 -0.000421818 4 6 -0.000676099 0.000529499 0.000176261 5 6 0.000858344 -0.000130240 0.000209944 6 1 0.000060460 0.000070811 0.000105094 7 1 0.000042925 -0.000017218 -0.000086749 8 1 -0.000023403 0.000007035 -0.000099638 9 1 0.000024905 0.000108004 0.000118668 10 1 -0.000140103 0.000150656 0.000107071 11 1 -0.000384079 0.000262760 0.000038659 12 9 -0.000000645 0.000013629 0.000014516 13 6 0.000014743 0.000000232 0.000054587 14 6 -0.000007980 0.000002447 -0.000043102 15 1 0.000002816 0.000010623 -0.000001524 16 1 0.000000057 -0.000001918 0.000002420 17 1 0.000000283 -0.000010609 0.000002832 18 1 -0.000000898 0.000009758 -0.000002513 19 1 -0.000000153 -0.000010296 0.000000736 20 1 0.000424302 -0.000166618 0.000046761 21 1 0.000145857 -0.000010848 0.000121380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198027 RMS 0.000299505 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 486.5781039683 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000020 0.000052 0.000045 Rot= 1.000000 -0.000019 -0.000020 -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) = -626.034453949 A.U. after 7 cycles NFock= 7 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 0.62916454D+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= 6.63D+01 1.75D+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= 4.46D+00 2.54D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.12D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.31D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.17D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.59D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17168 -10.17092 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15274 -10.15259 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80769 -0.76292 Alpha occ. eigenvalues -- -0.71198 -0.65125 -0.62394 -0.57004 -0.51306 Alpha occ. eigenvalues -- -0.47204 -0.46871 -0.45085 -0.43867 -0.43134 Alpha occ. eigenvalues -- -0.42217 -0.41153 -0.37846 -0.37628 -0.36802 Alpha occ. eigenvalues -- -0.35921 -0.35479 -0.34034 -0.33047 -0.28898 Alpha occ. eigenvalues -- -0.28341 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01414 0.01735 0.02557 Alpha virt. eigenvalues -- 0.03855 0.04262 0.04935 0.05361 0.05671 Alpha virt. eigenvalues -- 0.06875 0.07181 0.07508 0.08867 0.09009 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10443 0.10903 0.12181 Alpha virt. eigenvalues -- 0.12248 0.12925 0.13106 0.13634 0.14213 Alpha virt. eigenvalues -- 0.14383 0.14944 0.15251 0.16145 0.17425 Alpha virt. eigenvalues -- 0.17595 0.18211 0.19569 0.20323 0.20773 Alpha virt. eigenvalues -- 0.21192 0.21919 0.22969 0.23763 0.24753 Alpha virt. eigenvalues -- 0.25457 0.26358 0.27787 0.28761 0.29157 Alpha virt. eigenvalues -- 0.29835 0.30373 0.31725 0.33212 0.34107 Alpha virt. eigenvalues -- 0.34242 0.34829 0.35666 0.36652 0.38204 Alpha virt. eigenvalues -- 0.38778 0.39365 0.41731 0.42025 0.43340 Alpha virt. eigenvalues -- 0.44567 0.46476 0.46959 0.47240 0.48658 Alpha virt. eigenvalues -- 0.52106 0.53037 0.53803 0.54474 0.55799 Alpha virt. eigenvalues -- 0.56772 0.57609 0.59140 0.60144 0.61167 Alpha virt. eigenvalues -- 0.62012 0.62500 0.63774 0.64069 0.65542 Alpha virt. eigenvalues -- 0.66375 0.67406 0.67761 0.70178 0.71207 Alpha virt. eigenvalues -- 0.71514 0.72945 0.73685 0.74210 0.74975 Alpha virt. eigenvalues -- 0.75093 0.75301 0.77362 0.78794 0.81023 Alpha virt. eigenvalues -- 0.82262 0.84549 0.87335 0.89119 0.90707 Alpha virt. eigenvalues -- 0.91401 0.93587 0.95366 0.96934 1.01201 Alpha virt. eigenvalues -- 1.02354 1.04548 1.05728 1.07087 1.09971 Alpha virt. eigenvalues -- 1.12131 1.14525 1.17279 1.18954 1.20858 Alpha virt. eigenvalues -- 1.23242 1.23729 1.25500 1.27677 1.29214 Alpha virt. eigenvalues -- 1.30172 1.31207 1.31614 1.34062 1.38562 Alpha virt. eigenvalues -- 1.38870 1.39729 1.39987 1.41747 1.45647 Alpha virt. eigenvalues -- 1.47317 1.48562 1.49181 1.50220 1.52312 Alpha virt. eigenvalues -- 1.58036 1.66660 1.67329 1.69507 1.70887 Alpha virt. eigenvalues -- 1.72890 1.76218 1.79902 1.81839 1.83340 Alpha virt. eigenvalues -- 1.84389 1.85583 1.86225 1.88334 1.89838 Alpha virt. eigenvalues -- 1.92661 1.94763 1.96216 1.99016 2.01672 Alpha virt. eigenvalues -- 2.04199 2.07776 2.09432 2.13592 2.14747 Alpha virt. eigenvalues -- 2.16227 2.17673 2.21083 2.22230 2.23543 Alpha virt. eigenvalues -- 2.25257 2.26104 2.26553 2.28119 2.30197 Alpha virt. eigenvalues -- 2.32148 2.33025 2.35852 2.36198 2.37937 Alpha virt. eigenvalues -- 2.40327 2.41683 2.44579 2.44970 2.46980 Alpha virt. eigenvalues -- 2.52213 2.55871 2.56819 2.61321 2.64144 Alpha virt. eigenvalues -- 2.72548 2.74211 2.74765 2.77036 2.78322 Alpha virt. eigenvalues -- 2.80598 2.81602 2.82757 2.83673 2.85121 Alpha virt. eigenvalues -- 2.86549 2.89638 2.91931 2.99933 3.02767 Alpha virt. eigenvalues -- 3.11907 3.19954 3.22010 3.23088 3.25886 Alpha virt. eigenvalues -- 3.27556 3.28613 3.32028 3.34370 3.38606 Alpha virt. eigenvalues -- 3.38838 3.41045 3.44241 3.44993 3.45820 Alpha virt. eigenvalues -- 3.49154 3.51510 3.52993 3.55001 3.55932 Alpha virt. eigenvalues -- 3.56981 3.59733 3.61072 3.62671 3.63866 Alpha virt. eigenvalues -- 3.64870 3.66643 3.68752 3.74395 3.75854 Alpha virt. eigenvalues -- 3.79410 3.81475 3.86308 3.89812 3.92640 Alpha virt. eigenvalues -- 4.18869 4.19495 4.21262 4.22517 4.23413 Alpha virt. eigenvalues -- 4.27902 4.31290 4.39634 4.41786 4.42505 Alpha virt. eigenvalues -- 4.46276 5.98011 6.39848 6.43015 6.48875 Alpha virt. eigenvalues -- 9.10148 9.10413 9.22899 9.28034 9.46738 Alpha virt. eigenvalues -- 11.54153 11.68308 11.73869 23.84945 23.89964 Alpha virt. eigenvalues -- 23.96667 23.99119 24.01632 24.05152 66.89882 Alpha virt. eigenvalues -- 141.47703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565555 0.297014 0.093173 -0.119517 0.139488 -0.027149 2 Si 0.297014 11.496707 0.258862 -0.066860 -0.130647 -0.003240 3 C 0.093173 0.258862 5.712241 0.044994 -0.023234 0.011715 4 C -0.119517 -0.066860 0.044994 5.392643 0.109976 -0.037101 5 C 0.139488 -0.130647 -0.023234 0.109976 5.465233 0.412154 6 H -0.027149 -0.003240 0.011715 -0.037101 0.412154 0.606001 7 H -0.058254 0.025339 -0.015675 -0.032721 0.417454 -0.039904 8 H -0.000699 0.023672 -0.076048 0.468576 -0.076229 -0.008157 9 H 0.013466 0.002281 -0.018096 0.386554 -0.027794 -0.000991 10 H -0.010131 -0.016420 0.392671 -0.040014 0.015408 -0.000184 11 H -0.005533 -0.024506 0.394587 -0.028798 0.016706 -0.000179 12 F 0.034468 0.308664 0.027408 -0.021015 -0.021066 -0.000084 13 C -0.042617 0.287687 -0.027678 0.029724 -0.033752 -0.001341 14 C -0.019867 -0.043600 -0.017511 0.021572 0.033527 0.000586 15 H -0.002711 0.006583 -0.002646 -0.001672 -0.000425 0.000026 16 H 0.001397 -0.002507 0.000430 0.001054 -0.000636 -0.000002 17 H -0.002163 0.006535 0.000488 -0.004274 0.000594 0.000003 18 H -0.008948 -0.022739 -0.000588 -0.000518 0.000954 -0.000000 19 H 0.001373 -0.008387 -0.013192 -0.000740 -0.000756 0.000010 20 H 0.391178 -0.045929 -0.003072 0.014598 0.005175 -0.001836 21 H 0.397601 0.019843 -0.016259 0.021270 -0.085898 -0.011209 7 8 9 10 11 12 1 C -0.058254 -0.000699 0.013466 -0.010131 -0.005533 0.034468 2 Si 0.025339 0.023672 0.002281 -0.016420 -0.024506 0.308664 3 C -0.015675 -0.076048 -0.018096 0.392671 0.394587 0.027408 4 C -0.032721 0.468576 0.386554 -0.040014 -0.028798 -0.021015 5 C 0.417454 -0.076229 -0.027794 0.015408 0.016706 -0.021066 6 H -0.039904 -0.008157 -0.000991 -0.000184 -0.000179 -0.000084 7 H 0.592657 0.007947 -0.008235 0.000930 -0.000212 -0.000989 8 H 0.007947 0.599973 -0.039759 0.007415 -0.010742 -0.000140 9 H -0.008235 -0.039759 0.605268 -0.011772 -0.000583 -0.000027 10 H 0.000930 0.007415 -0.011772 0.561038 -0.030065 -0.002393 11 H -0.000212 -0.010742 -0.000583 -0.030065 0.572114 0.000754 12 F -0.000989 -0.000140 -0.000027 -0.002393 0.000754 9.230713 13 C -0.000003 -0.000986 -0.000660 -0.003056 0.007423 -0.063467 14 C -0.000449 -0.000220 -0.000060 0.003416 -0.006299 0.014815 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000117 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000146 0.000031 -0.000000 0.000881 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000056 -0.000395 19 H 0.000005 0.000038 -0.000004 0.000088 0.000712 0.000985 20 H -0.009059 -0.000132 -0.000197 -0.000029 0.000028 -0.001259 21 H 0.007818 0.000584 -0.000092 -0.000172 -0.000104 0.000802 13 14 15 16 17 18 1 C -0.042617 -0.019867 -0.002711 0.001397 -0.002163 -0.008948 2 Si 0.287687 -0.043600 0.006583 -0.002507 0.006535 -0.022739 3 C -0.027678 -0.017511 -0.002646 0.000430 0.000488 -0.000588 4 C 0.029724 0.021572 -0.001672 0.001054 -0.004274 -0.000518 5 C -0.033752 0.033527 -0.000425 -0.000636 0.000594 0.000954 6 H -0.001341 0.000586 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000003 -0.000449 0.000005 0.000000 0.000007 0.000010 8 H -0.000986 -0.000220 -0.000041 -0.000009 0.000146 0.000008 9 H -0.000660 -0.000060 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003056 0.003416 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007423 -0.006299 0.000117 -0.000100 0.000881 -0.000056 12 F -0.063467 0.014815 -0.000052 -0.000153 -0.000047 -0.000395 13 C 5.910150 -0.212745 -0.056931 -0.007604 -0.063247 0.408151 14 C -0.212745 5.461417 0.426754 0.384213 0.430427 -0.037717 15 H -0.056931 0.426754 0.575499 -0.031026 -0.034855 -0.005474 16 H -0.007604 0.384213 -0.031026 0.579860 -0.031275 -0.007508 17 H -0.063247 0.430427 -0.034855 -0.031275 0.573464 0.007669 18 H 0.408151 -0.037717 -0.005474 -0.007508 0.007669 0.572280 19 H 0.393547 -0.035579 0.007525 -0.008102 -0.004796 -0.031815 20 H -0.000903 0.004158 -0.000062 -0.000002 -0.000017 0.000079 21 H 0.006324 -0.009374 0.002327 -0.000077 0.000162 0.000773 19 20 21 1 C 0.001373 0.391178 0.397601 2 Si -0.008387 -0.045929 0.019843 3 C -0.013192 -0.003072 -0.016259 4 C -0.000740 0.014598 0.021270 5 C -0.000756 0.005175 -0.085898 6 H 0.000010 -0.001836 -0.011209 7 H 0.000005 -0.009059 0.007818 8 H 0.000038 -0.000132 0.000584 9 H -0.000004 -0.000197 -0.000092 10 H 0.000088 -0.000029 -0.000172 11 H 0.000712 0.000028 -0.000104 12 F 0.000985 -0.001259 0.000802 13 C 0.393547 -0.000903 0.006324 14 C -0.035579 0.004158 -0.009374 15 H 0.007525 -0.000062 0.002327 16 H -0.008102 -0.000002 -0.000077 17 H -0.004796 -0.000017 0.000162 18 H -0.031815 0.000079 0.000773 19 H 0.571130 -0.000089 -0.000057 20 H -0.000089 0.560044 -0.031369 21 H -0.000057 -0.031369 0.581067 Mulliken charges: 1 1 C -0.637121 2 Si 1.631646 3 C -0.722569 4 C -0.137730 5 C -0.216232 6 H 0.100882 7 H 0.113330 8 H 0.104804 9 H 0.100664 10 H 0.133350 11 H 0.113856 12 F -0.507522 13 C -0.528014 14 C -0.397463 15 H 0.117090 16 H 0.122047 17 H 0.120267 18 H 0.125878 19 H 0.128102 20 H 0.118695 21 H 0.116041 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402385 2 Si 1.631646 3 C -0.475364 4 C 0.067738 5 C -0.002020 12 F -0.507522 13 C -0.274034 14 C -0.038059 APT charges: 1 1 C -0.292125 2 Si 1.590032 3 C -0.290046 4 C 0.116079 5 C 0.116781 6 H -0.057361 7 H -0.039754 8 H -0.043112 9 H -0.054258 10 H -0.016316 11 H -0.003178 12 F -0.713622 13 C -0.273388 14 C 0.085216 15 H -0.014429 16 H -0.033135 17 H -0.014728 18 H -0.021439 19 H -0.022415 20 H -0.010708 21 H -0.008094 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310926 2 Si 1.590032 3 C -0.309541 4 C 0.018709 5 C 0.019666 12 F -0.713622 13 C -0.317242 14 C 0.022924 Electronic spatial extent (au): = 1261.1883 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1613 Y= -1.8890 Z= 0.2225 Tot= 1.9089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2360 YY= -63.3144 ZZ= -57.1677 XY= 0.9105 XZ= -0.1441 YZ= 0.5677 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6701 YY= -4.4084 ZZ= 1.7383 XY= 0.9105 XZ= -0.1441 YZ= 0.5677 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5938 YYY= 2.5882 ZZZ= -1.9079 XYY= 1.7478 XXY= 7.1191 XXZ= -1.5825 XZZ= -2.3482 YZZ= 6.5680 YYZ= 1.9278 XYZ= -1.0370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2450 YYYY= -476.9754 ZZZZ= -333.1592 XXXY= -3.1767 XXXZ= -3.0061 YYYX= -1.4077 YYYZ= 0.2242 ZZZX= 1.1501 ZZZY= -3.4205 XXYY= -232.4841 XXZZ= -211.0669 YYZZ= -123.8447 XXYZ= -2.4369 YYXZ= 1.2749 ZZXY= -1.2840 N-N= 4.865781039683D+02 E-N=-2.449459297672D+03 KE= 6.240373458369D+02 Exact polarizability: 102.764 -1.171 85.428 0.201 0.957 86.922 Approx polarizability: 131.191 -1.726 123.879 0.021 -0.082 124.105 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 0.001195980 -0.000116672 0.000490846 2 14 0.000020481 0.000016096 -0.000127817 3 6 -0.000884843 0.000923468 0.000403918 4 6 0.000678818 -0.000531394 -0.000175346 5 6 -0.000854076 0.000128507 -0.000211906 6 1 -0.000060546 -0.000073158 -0.000106288 7 1 -0.000042801 0.000015781 0.000088561 8 1 0.000023784 -0.000005982 0.000096226 9 1 -0.000025599 -0.000105805 -0.000120350 10 1 0.000137715 -0.000149824 -0.000101912 11 1 0.000389843 -0.000251228 -0.000029746 12 9 0.000000848 -0.000013225 -0.000009610 13 6 -0.000014653 0.000000001 -0.000053331 14 6 0.000007844 -0.000002661 0.000041215 15 1 -0.000002780 -0.000012527 -0.000001082 16 1 -0.000000092 0.000001834 -0.000004615 17 1 -0.000000389 0.000012102 -0.000005745 18 1 0.000001035 -0.000011306 0.000004555 19 1 0.000000155 0.000012171 0.000001017 20 1 -0.000426018 0.000153958 -0.000053887 21 1 -0.000144707 0.000009864 -0.000124703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195980 RMS 0.000299477 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 486.5954160635 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= 2.33D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000043 -0.000019 0.000002 Rot= 1.000000 0.000006 -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) = -626.034453210 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 0.62932311D+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= 6.63D+01 1.74D+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= 4.46D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.79D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.34D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.18D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10970 -24.64782 -10.17169 -10.17081 -10.17074 Alpha occ. eigenvalues -- -10.16101 -10.15280 -10.15257 -5.27966 -3.64046 Alpha occ. eigenvalues -- -3.63694 -3.63627 -1.16475 -0.80783 -0.76292 Alpha occ. eigenvalues -- -0.71204 -0.65129 -0.62394 -0.56994 -0.51313 Alpha occ. eigenvalues -- -0.47229 -0.46873 -0.45084 -0.43871 -0.43119 Alpha occ. eigenvalues -- -0.42216 -0.41143 -0.37853 -0.37621 -0.36796 Alpha occ. eigenvalues -- -0.35922 -0.35482 -0.34073 -0.32988 -0.28907 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01414 0.01735 0.02561 Alpha virt. eigenvalues -- 0.03856 0.04253 0.04938 0.05363 0.05667 Alpha virt. eigenvalues -- 0.06875 0.07181 0.07507 0.08872 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10445 0.10898 0.12181 Alpha virt. eigenvalues -- 0.12253 0.12924 0.13108 0.13630 0.14210 Alpha virt. eigenvalues -- 0.14394 0.14956 0.15255 0.16148 0.17415 Alpha virt. eigenvalues -- 0.17595 0.18221 0.19556 0.20329 0.20783 Alpha virt. eigenvalues -- 0.21172 0.21914 0.22984 0.23764 0.24745 Alpha virt. eigenvalues -- 0.25464 0.26338 0.27777 0.28748 0.29157 Alpha virt. eigenvalues -- 0.29851 0.30374 0.31738 0.33188 0.34120 Alpha virt. eigenvalues -- 0.34237 0.34840 0.35674 0.36664 0.38181 Alpha virt. eigenvalues -- 0.38779 0.39374 0.41747 0.42028 0.43352 Alpha virt. eigenvalues -- 0.44583 0.46468 0.46938 0.47236 0.48659 Alpha virt. eigenvalues -- 0.52131 0.53036 0.53799 0.54484 0.55822 Alpha virt. eigenvalues -- 0.56761 0.57598 0.59140 0.60168 0.61178 Alpha virt. eigenvalues -- 0.62015 0.62504 0.63757 0.64065 0.65527 Alpha virt. eigenvalues -- 0.66375 0.67396 0.67786 0.70171 0.71160 Alpha virt. eigenvalues -- 0.71515 0.72949 0.73692 0.74218 0.74958 Alpha virt. eigenvalues -- 0.75086 0.75295 0.77348 0.78802 0.81028 Alpha virt. eigenvalues -- 0.82261 0.84519 0.87317 0.89160 0.90701 Alpha virt. eigenvalues -- 0.91374 0.93584 0.95333 0.96972 1.01185 Alpha virt. eigenvalues -- 1.02398 1.04593 1.05710 1.07081 1.09986 Alpha virt. eigenvalues -- 1.12121 1.14550 1.17286 1.18953 1.20869 Alpha virt. eigenvalues -- 1.23255 1.23727 1.25496 1.27655 1.29220 Alpha virt. eigenvalues -- 1.30125 1.31257 1.31604 1.34046 1.38590 Alpha virt. eigenvalues -- 1.38818 1.39753 1.39961 1.41716 1.45597 Alpha virt. eigenvalues -- 1.47294 1.48547 1.49174 1.50188 1.52270 Alpha virt. eigenvalues -- 1.58020 1.66665 1.67373 1.69510 1.70928 Alpha virt. eigenvalues -- 1.72898 1.76206 1.79982 1.81854 1.83373 Alpha virt. eigenvalues -- 1.84448 1.85666 1.86256 1.88278 1.89891 Alpha virt. eigenvalues -- 1.92605 1.94786 1.96223 1.99039 2.01839 Alpha virt. eigenvalues -- 2.04185 2.07600 2.09486 2.13557 2.14756 Alpha virt. eigenvalues -- 2.16232 2.17668 2.21106 2.22194 2.23598 Alpha virt. eigenvalues -- 2.25167 2.26055 2.26543 2.28134 2.30195 Alpha virt. eigenvalues -- 2.32133 2.33051 2.35876 2.36215 2.37931 Alpha virt. eigenvalues -- 2.40319 2.41716 2.44437 2.44965 2.46993 Alpha virt. eigenvalues -- 2.52236 2.55879 2.56953 2.61411 2.64131 Alpha virt. eigenvalues -- 2.72543 2.74235 2.74750 2.77039 2.78332 Alpha virt. eigenvalues -- 2.80574 2.81556 2.82776 2.83622 2.85125 Alpha virt. eigenvalues -- 2.86577 2.89573 2.91934 2.99964 3.02841 Alpha virt. eigenvalues -- 3.11967 3.20110 3.22101 3.23133 3.25866 Alpha virt. eigenvalues -- 3.27613 3.28743 3.32053 3.34303 3.38611 Alpha virt. eigenvalues -- 3.38828 3.41026 3.44218 3.45014 3.45790 Alpha virt. eigenvalues -- 3.49101 3.51544 3.53080 3.55007 3.55931 Alpha virt. eigenvalues -- 3.56987 3.59776 3.61084 3.62652 3.63877 Alpha virt. eigenvalues -- 3.64878 3.66609 3.68711 3.74380 3.75859 Alpha virt. eigenvalues -- 3.79460 3.81432 3.86291 3.89825 3.92601 Alpha virt. eigenvalues -- 4.18848 4.19512 4.21303 4.22519 4.23421 Alpha virt. eigenvalues -- 4.27928 4.31310 4.39683 4.41811 4.42419 Alpha virt. eigenvalues -- 4.46481 5.98015 6.39852 6.43017 6.48867 Alpha virt. eigenvalues -- 9.10149 9.10416 9.22901 9.28040 9.46726 Alpha virt. eigenvalues -- 11.54172 11.68298 11.73896 23.84982 23.89961 Alpha virt. eigenvalues -- 23.96655 23.99116 24.01634 24.05221 66.89882 Alpha virt. eigenvalues -- 141.47712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.563811 0.298333 0.092722 -0.118269 0.139548 -0.027090 2 Si 0.298333 11.496063 0.258003 -0.066094 -0.131123 -0.003192 3 C 0.092722 0.258003 5.708153 0.046198 -0.020647 0.011700 4 C -0.118269 -0.066094 0.046198 5.394224 0.106488 -0.037299 5 C 0.139548 -0.131123 -0.020647 0.106488 5.466740 0.412313 6 H -0.027090 -0.003192 0.011700 -0.037299 0.412313 0.605966 7 H -0.058830 0.025483 -0.015837 -0.033028 0.417804 -0.039855 8 H -0.000794 0.023722 -0.076686 0.469134 -0.076652 -0.008195 9 H 0.013207 0.002146 -0.017922 0.386840 -0.027279 -0.000977 10 H -0.010257 -0.015765 0.392631 -0.040300 0.015197 -0.000186 11 H -0.005452 -0.024351 0.395179 -0.029377 0.016667 -0.000179 12 F 0.034288 0.308669 0.027818 -0.021158 -0.020917 -0.000084 13 C -0.043204 0.287836 -0.027861 0.030332 -0.034210 -0.001358 14 C -0.019867 -0.043592 -0.017151 0.021105 0.033726 0.000591 15 H -0.002616 0.006610 -0.002655 -0.001683 -0.000466 0.000026 16 H 0.001402 -0.002502 0.000409 0.001070 -0.000643 -0.000002 17 H -0.002218 0.006465 0.000538 -0.004287 0.000633 0.000003 18 H -0.008938 -0.022854 -0.000605 -0.000500 0.000971 -0.000000 19 H 0.001414 -0.008292 -0.013195 -0.000748 -0.000771 0.000010 20 H 0.391061 -0.046082 -0.003164 0.014565 0.005706 -0.001842 21 H 0.398055 0.019816 -0.016518 0.021521 -0.086466 -0.011254 7 8 9 10 11 12 1 C -0.058830 -0.000794 0.013207 -0.010257 -0.005452 0.034288 2 Si 0.025483 0.023722 0.002146 -0.015765 -0.024351 0.308669 3 C -0.015837 -0.076686 -0.017922 0.392631 0.395179 0.027818 4 C -0.033028 0.469134 0.386840 -0.040300 -0.029377 -0.021158 5 C 0.417804 -0.076652 -0.027279 0.015197 0.016667 -0.020917 6 H -0.039855 -0.008195 -0.000977 -0.000186 -0.000179 -0.000084 7 H 0.593065 0.008030 -0.008226 0.000951 -0.000212 -0.001003 8 H 0.008030 0.600548 -0.039819 0.007482 -0.010774 -0.000144 9 H -0.008226 -0.039819 0.604522 -0.011769 -0.000570 -0.000025 10 H 0.000951 0.007482 -0.011769 0.561767 -0.030208 -0.002507 11 H -0.000212 -0.010774 -0.000570 -0.030208 0.572318 0.000758 12 F -0.001003 -0.000144 -0.000025 -0.002507 0.000758 9.230678 13 C -0.000001 -0.001013 -0.000642 -0.002994 0.007353 -0.063672 14 C -0.000448 -0.000176 -0.000056 0.003369 -0.006289 0.014828 15 H 0.000005 -0.000043 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000150 0.000030 0.000001 0.000871 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000049 -0.000055 -0.000405 19 H 0.000005 0.000038 -0.000004 0.000084 0.000713 0.000997 20 H -0.009013 -0.000133 -0.000194 -0.000027 0.000028 -0.001218 21 H 0.007885 0.000611 -0.000097 -0.000169 -0.000104 0.000800 13 14 15 16 17 18 1 C -0.043204 -0.019867 -0.002616 0.001402 -0.002218 -0.008938 2 Si 0.287836 -0.043592 0.006610 -0.002502 0.006465 -0.022854 3 C -0.027861 -0.017151 -0.002655 0.000409 0.000538 -0.000605 4 C 0.030332 0.021105 -0.001683 0.001070 -0.004287 -0.000500 5 C -0.034210 0.033726 -0.000466 -0.000643 0.000633 0.000971 6 H -0.001358 0.000591 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000001 -0.000448 0.000005 0.000000 0.000007 0.000010 8 H -0.001013 -0.000176 -0.000043 -0.000010 0.000150 0.000008 9 H -0.000642 -0.000056 -0.000002 -0.000001 0.000030 0.000008 10 H -0.002994 0.003369 -0.000030 0.000002 0.000001 -0.000049 11 H 0.007353 -0.006289 0.000118 -0.000100 0.000871 -0.000055 12 F -0.063672 0.014828 -0.000052 -0.000153 -0.000047 -0.000405 13 C 5.910747 -0.213125 -0.057013 -0.007595 -0.063175 0.408305 14 C -0.213125 5.461793 0.426826 0.384170 0.430395 -0.037731 15 H -0.057013 0.426826 0.575417 -0.031032 -0.034839 -0.005470 16 H -0.007595 0.384170 -0.031032 0.579893 -0.031257 -0.007506 17 H -0.063175 0.430395 -0.034839 -0.031257 0.573388 0.007666 18 H 0.408305 -0.037731 -0.005470 -0.007506 0.007666 0.572265 19 H 0.393351 -0.035465 0.007522 -0.008106 -0.004793 -0.031809 20 H -0.000883 0.004181 -0.000065 -0.000002 -0.000017 0.000081 21 H 0.006336 -0.009360 0.002315 -0.000077 0.000165 0.000770 19 20 21 1 C 0.001414 0.391061 0.398055 2 Si -0.008292 -0.046082 0.019816 3 C -0.013195 -0.003164 -0.016518 4 C -0.000748 0.014565 0.021521 5 C -0.000771 0.005706 -0.086466 6 H 0.000010 -0.001842 -0.011254 7 H 0.000005 -0.009013 0.007885 8 H 0.000038 -0.000133 0.000611 9 H -0.000004 -0.000194 -0.000097 10 H 0.000084 -0.000027 -0.000169 11 H 0.000713 0.000028 -0.000104 12 F 0.000997 -0.001218 0.000800 13 C 0.393351 -0.000883 0.006336 14 C -0.035465 0.004181 -0.009360 15 H 0.007522 -0.000065 0.002315 16 H -0.008106 -0.000002 -0.000077 17 H -0.004793 -0.000017 0.000165 18 H -0.031809 0.000081 0.000770 19 H 0.571074 -0.000091 -0.000057 20 H -0.000091 0.559462 -0.031358 21 H -0.000057 -0.031358 0.580970 Mulliken charges: 1 1 C -0.636305 2 Si 1.630701 3 C -0.721112 4 C -0.138735 5 C -0.216620 6 H 0.100904 7 H 0.113209 8 H 0.104714 9 H 0.100829 10 H 0.132776 11 H 0.113667 12 F -0.507450 13 C -0.527517 14 C -0.397723 15 H 0.117125 16 H 0.122036 17 H 0.120322 18 H 0.125836 19 H 0.128123 20 H 0.119005 21 H 0.116215 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401085 2 Si 1.630701 3 C -0.474669 4 C 0.066808 5 C -0.002507 12 F -0.507450 13 C -0.273558 14 C -0.038240 APT charges: 1 1 C -0.291573 2 Si 1.590502 3 C -0.290878 4 C 0.116058 5 C 0.116793 6 H -0.057369 7 H -0.040132 8 H -0.043752 9 H -0.053701 10 H -0.016414 11 H -0.003217 12 F -0.713586 13 C -0.273251 14 C 0.085187 15 H -0.014384 16 H -0.033138 17 H -0.014704 18 H -0.021354 19 H -0.022464 20 H -0.010437 21 H -0.008186 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310197 2 Si 1.590502 3 C -0.310509 4 C 0.018605 5 C 0.019292 12 F -0.713586 13 C -0.317069 14 C 0.022961 Electronic spatial extent (au): = 1261.1528 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1613 Y= -1.8904 Z= 0.2205 Tot= 1.9101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2372 YY= -63.3222 ZZ= -57.1539 XY= 0.8925 XZ= -0.1717 YZ= 0.5871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6672 YY= -4.4178 ZZ= 1.7505 XY= 0.8925 XZ= -0.1717 YZ= 0.5871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6065 YYY= 2.6243 ZZZ= -1.9460 XYY= 1.7385 XXY= 7.0699 XXZ= -1.6559 XZZ= -2.3153 YZZ= 6.5508 YYZ= 1.9474 XYZ= -1.0302 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2178 YYYY= -477.0644 ZZZZ= -333.0555 XXXY= -3.3022 XXXZ= -3.1385 YYYX= -1.3470 YYYZ= 0.2287 ZZZX= 1.0269 ZZZY= -3.3043 XXYY= -232.4691 XXZZ= -210.9925 YYZZ= -123.8158 XXYZ= -2.4267 YYXZ= 1.2709 ZZXY= -1.3435 N-N= 4.865954160635D+02 E-N=-2.449493811227D+03 KE= 6.240388468905D+02 Exact polarizability: 102.736 -1.176 85.432 0.211 0.952 86.912 Approx polarizability: 131.145 -1.735 123.890 0.043 -0.100 124.093 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 0.000135379 -0.000656121 0.000177197 2 14 -0.000061621 0.000066510 -0.000040607 3 6 0.000594727 0.000366009 -0.000150807 4 6 -0.000764970 -0.001165351 0.000335611 5 6 0.000433450 0.001254653 -0.000320421 6 1 -0.000132253 -0.000118531 -0.000074051 7 1 0.000179447 0.000062328 0.000182230 8 1 0.000096203 -0.000198200 -0.000135295 9 1 -0.000012526 0.000178682 0.000027455 10 1 -0.000393309 0.000266768 -0.000053703 11 1 0.000143949 -0.000176474 0.000097701 12 9 0.000001571 -0.000039221 0.000044845 13 6 0.000040475 -0.000000213 -0.000073563 14 6 -0.000013749 0.000016208 0.000049546 15 1 -0.000001291 -0.000016498 -0.000003878 16 1 0.000001275 -0.000011998 -0.000002489 17 1 0.000003179 0.000014235 -0.000003185 18 1 0.000000557 -0.000019450 0.000005453 19 1 -0.000000050 0.000016310 0.000003605 20 1 0.000183336 -0.000001760 -0.000076345 21 1 -0.000433778 0.000162112 0.000010699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254653 RMS 0.000300425 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 486.5626951926 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= 2.35D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000043 0.000019 -0.000002 Rot= 1.000000 -0.000006 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) = -626.034453232 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 0.62960140D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.06D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.42D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.02D-13 5.47D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10958 -24.64782 -10.17178 -10.17090 -10.17076 Alpha occ. eigenvalues -- -10.16098 -10.15276 -10.15254 -5.27955 -3.64035 Alpha occ. eigenvalues -- -3.63683 -3.63615 -1.16477 -0.80757 -0.76291 Alpha occ. eigenvalues -- -0.71193 -0.65121 -0.62393 -0.57013 -0.51300 Alpha occ. eigenvalues -- -0.47202 -0.46847 -0.45085 -0.43868 -0.43145 Alpha occ. eigenvalues -- -0.42216 -0.41163 -0.37834 -0.37630 -0.36828 Alpha occ. eigenvalues -- -0.35921 -0.35460 -0.34003 -0.33100 -0.28884 Alpha occ. eigenvalues -- -0.28319 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02556 Alpha virt. eigenvalues -- 0.03855 0.04265 0.04940 0.05360 0.05668 Alpha virt. eigenvalues -- 0.06875 0.07180 0.07510 0.08865 0.09006 Alpha virt. eigenvalues -- 0.09891 0.10222 0.10447 0.10898 0.12182 Alpha virt. eigenvalues -- 0.12246 0.12927 0.13103 0.13628 0.14209 Alpha virt. eigenvalues -- 0.14388 0.14925 0.15255 0.16143 0.17432 Alpha virt. eigenvalues -- 0.17598 0.18210 0.19575 0.20340 0.20772 Alpha virt. eigenvalues -- 0.21192 0.21917 0.22975 0.23767 0.24731 Alpha virt. eigenvalues -- 0.25462 0.26371 0.27778 0.28783 0.29163 Alpha virt. eigenvalues -- 0.29794 0.30380 0.31745 0.33222 0.34107 Alpha virt. eigenvalues -- 0.34240 0.34798 0.35656 0.36655 0.38213 Alpha virt. eigenvalues -- 0.38773 0.39357 0.41717 0.42019 0.43322 Alpha virt. eigenvalues -- 0.44551 0.46503 0.46964 0.47248 0.48664 Alpha virt. eigenvalues -- 0.52106 0.53043 0.53804 0.54464 0.55783 Alpha virt. eigenvalues -- 0.56757 0.57608 0.59132 0.60154 0.61156 Alpha virt. eigenvalues -- 0.62016 0.62486 0.63773 0.64076 0.65558 Alpha virt. eigenvalues -- 0.66368 0.67396 0.67769 0.70203 0.71195 Alpha virt. eigenvalues -- 0.71532 0.72979 0.73698 0.74210 0.74973 Alpha virt. eigenvalues -- 0.75115 0.75311 0.77354 0.78783 0.81012 Alpha virt. eigenvalues -- 0.82272 0.84598 0.87372 0.89090 0.90709 Alpha virt. eigenvalues -- 0.91413 0.93600 0.95359 0.96940 1.01069 Alpha virt. eigenvalues -- 1.02393 1.04558 1.05728 1.07075 1.09979 Alpha virt. eigenvalues -- 1.12118 1.14524 1.17279 1.18965 1.20843 Alpha virt. eigenvalues -- 1.23255 1.23714 1.25521 1.27694 1.29234 Alpha virt. eigenvalues -- 1.30085 1.31258 1.31634 1.34060 1.38578 Alpha virt. eigenvalues -- 1.38847 1.39727 1.40011 1.41725 1.45681 Alpha virt. eigenvalues -- 1.47315 1.48608 1.49205 1.50209 1.52335 Alpha virt. eigenvalues -- 1.58040 1.66657 1.67260 1.69524 1.70785 Alpha virt. eigenvalues -- 1.72897 1.76215 1.79888 1.81828 1.83291 Alpha virt. eigenvalues -- 1.84358 1.85603 1.86232 1.88330 1.89834 Alpha virt. eigenvalues -- 1.92648 1.94713 1.96191 1.98981 2.01708 Alpha virt. eigenvalues -- 2.04244 2.07678 2.09431 2.13586 2.14768 Alpha virt. eigenvalues -- 2.16214 2.17685 2.21161 2.22221 2.23724 Alpha virt. eigenvalues -- 2.25254 2.26039 2.26554 2.28126 2.30202 Alpha virt. eigenvalues -- 2.32150 2.33016 2.35814 2.36208 2.37934 Alpha virt. eigenvalues -- 2.40391 2.41741 2.44599 2.44909 2.46932 Alpha virt. eigenvalues -- 2.52263 2.55761 2.56753 2.61303 2.64114 Alpha virt. eigenvalues -- 2.72548 2.74232 2.74775 2.77012 2.78299 Alpha virt. eigenvalues -- 2.80632 2.81617 2.82759 2.83716 2.85131 Alpha virt. eigenvalues -- 2.86575 2.89703 2.91879 2.99935 3.02651 Alpha virt. eigenvalues -- 3.11866 3.19885 3.21859 3.23032 3.25811 Alpha virt. eigenvalues -- 3.27530 3.28529 3.31979 3.34451 3.38609 Alpha virt. eigenvalues -- 3.38834 3.41060 3.44304 3.45032 3.45825 Alpha virt. eigenvalues -- 3.49150 3.51554 3.53045 3.55052 3.55835 Alpha virt. eigenvalues -- 3.56915 3.59694 3.61066 3.62684 3.63808 Alpha virt. eigenvalues -- 3.64839 3.66596 3.68800 3.74336 3.75832 Alpha virt. eigenvalues -- 3.79401 3.81542 3.86311 3.89830 3.92660 Alpha virt. eigenvalues -- 4.18879 4.19489 4.21223 4.22514 4.23406 Alpha virt. eigenvalues -- 4.27842 4.31309 4.39634 4.41820 4.42458 Alpha virt. eigenvalues -- 4.46112 5.98011 6.39840 6.43015 6.48873 Alpha virt. eigenvalues -- 9.10148 9.10412 9.22902 9.28023 9.46741 Alpha virt. eigenvalues -- 11.54121 11.68310 11.73843 23.84917 23.89967 Alpha virt. eigenvalues -- 23.96687 23.99096 24.01638 24.05087 66.89882 Alpha virt. eigenvalues -- 141.47701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567724 0.297734 0.093439 -0.120990 0.138863 -0.027342 2 Si 0.297734 11.496591 0.259296 -0.068370 -0.129616 -0.003108 3 C 0.093439 0.259296 5.712322 0.046414 -0.026163 0.011772 4 C -0.120990 -0.068370 0.046414 5.391852 0.113557 -0.037483 5 C 0.138863 -0.129616 -0.026163 0.113557 5.462232 0.411966 6 H -0.027342 -0.003108 0.011772 -0.037483 0.411966 0.606749 7 H -0.058062 0.025139 -0.015273 -0.032835 0.417630 -0.039857 8 H -0.000764 0.023509 -0.074986 0.467694 -0.075645 -0.008173 9 H 0.013542 0.002252 -0.018076 0.386373 -0.027648 -0.001003 10 H -0.009994 -0.016622 0.392674 -0.039788 0.015445 -0.000180 11 H -0.005371 -0.024195 0.394573 -0.029362 0.016722 -0.000182 12 F 0.034607 0.308762 0.027120 -0.020837 -0.021266 -0.000086 13 C -0.042356 0.286968 -0.027557 0.029613 -0.033996 -0.001329 14 C -0.020223 -0.043275 -0.017848 0.021959 0.033701 0.000575 15 H -0.002849 0.006792 -0.002747 -0.001668 -0.000394 0.000027 16 H 0.001411 -0.002562 0.000456 0.001045 -0.000642 -0.000002 17 H -0.002087 0.006459 0.000558 -0.004279 0.000566 0.000003 18 H -0.008911 -0.022772 -0.000519 -0.000547 0.000969 -0.000001 19 H 0.001354 -0.008240 -0.013345 -0.000721 -0.000777 0.000011 20 H 0.390879 -0.045987 -0.003196 0.014734 0.005445 -0.001848 21 H 0.397114 0.019278 -0.016003 0.021154 -0.085182 -0.011220 7 8 9 10 11 12 1 C -0.058062 -0.000764 0.013542 -0.009994 -0.005371 0.034607 2 Si 0.025139 0.023509 0.002252 -0.016622 -0.024195 0.308762 3 C -0.015273 -0.074986 -0.018076 0.392674 0.394573 0.027120 4 C -0.032835 0.467694 0.386373 -0.039788 -0.029362 -0.020837 5 C 0.417630 -0.075645 -0.027648 0.015445 0.016722 -0.021266 6 H -0.039857 -0.008173 -0.001003 -0.000180 -0.000182 -0.000086 7 H 0.592163 0.007872 -0.008193 0.000895 -0.000211 -0.000985 8 H 0.007872 0.599584 -0.039815 0.007345 -0.010811 -0.000137 9 H -0.008193 -0.039815 0.605244 -0.011735 -0.000574 -0.000025 10 H 0.000895 0.007345 -0.011735 0.561042 -0.030097 -0.002363 11 H -0.000211 -0.010811 -0.000574 -0.030097 0.572647 0.000767 12 F -0.000985 -0.000137 -0.000025 -0.002363 0.000767 9.230778 13 C 0.000005 -0.000955 -0.000678 -0.003047 0.007319 -0.063452 14 C -0.000451 -0.000245 -0.000059 0.003421 -0.006300 0.014835 15 H 0.000005 -0.000038 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000140 0.000031 -0.000001 0.000882 -0.000047 18 H 0.000010 0.000008 0.000009 -0.000052 -0.000055 -0.000389 19 H 0.000005 0.000039 -0.000004 0.000091 0.000715 0.000977 20 H -0.009021 -0.000133 -0.000197 -0.000029 0.000028 -0.001225 21 H 0.007775 0.000583 -0.000092 -0.000174 -0.000108 0.000804 13 14 15 16 17 18 1 C -0.042356 -0.020223 -0.002849 0.001411 -0.002087 -0.008911 2 Si 0.286968 -0.043275 0.006792 -0.002562 0.006459 -0.022772 3 C -0.027557 -0.017848 -0.002747 0.000456 0.000558 -0.000519 4 C 0.029613 0.021959 -0.001668 0.001045 -0.004279 -0.000547 5 C -0.033996 0.033701 -0.000394 -0.000642 0.000566 0.000969 6 H -0.001329 0.000575 0.000027 -0.000002 0.000003 -0.000001 7 H 0.000005 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000955 -0.000245 -0.000038 -0.000009 0.000140 0.000008 9 H -0.000678 -0.000059 -0.000002 -0.000001 0.000031 0.000009 10 H -0.003047 0.003421 -0.000029 0.000002 -0.000001 -0.000052 11 H 0.007319 -0.006300 0.000119 -0.000101 0.000882 -0.000055 12 F -0.063452 0.014835 -0.000052 -0.000153 -0.000047 -0.000389 13 C 5.910788 -0.212879 -0.056874 -0.007554 -0.063355 0.408064 14 C -0.212879 5.461454 0.426657 0.384206 0.430499 -0.037789 15 H -0.056874 0.426657 0.575610 -0.031023 -0.034857 -0.005485 16 H -0.007554 0.384206 -0.031023 0.579834 -0.031281 -0.007513 17 H -0.063355 0.430499 -0.034857 -0.031281 0.573443 0.007679 18 H 0.408064 -0.037789 -0.005485 -0.007513 0.007679 0.572407 19 H 0.393668 -0.035576 0.007517 -0.008092 -0.004786 -0.031829 20 H -0.000908 0.004169 -0.000063 -0.000002 -0.000018 0.000078 21 H 0.006372 -0.009320 0.002360 -0.000078 0.000157 0.000775 19 20 21 1 C 0.001354 0.390879 0.397114 2 Si -0.008240 -0.045987 0.019278 3 C -0.013345 -0.003196 -0.016003 4 C -0.000721 0.014734 0.021154 5 C -0.000777 0.005445 -0.085182 6 H 0.000011 -0.001848 -0.011220 7 H 0.000005 -0.009021 0.007775 8 H 0.000039 -0.000133 0.000583 9 H -0.000004 -0.000197 -0.000092 10 H 0.000091 -0.000029 -0.000174 11 H 0.000715 0.000028 -0.000108 12 F 0.000977 -0.001225 0.000804 13 C 0.393668 -0.000908 0.006372 14 C -0.035576 0.004169 -0.009320 15 H 0.007517 -0.000063 0.002360 16 H -0.008092 -0.000002 -0.000078 17 H -0.004786 -0.000018 0.000157 18 H -0.031829 0.000078 0.000775 19 H 0.571026 -0.000090 -0.000058 20 H -0.000090 0.559694 -0.031244 21 H -0.000058 -0.031244 0.580884 Mulliken charges: 1 1 C -0.637716 2 Si 1.631967 3 C -0.722912 4 C -0.137513 5 C -0.215769 6 H 0.100711 7 H 0.113382 8 H 0.104937 9 H 0.100651 10 H 0.133197 11 H 0.113594 12 F -0.507633 13 C -0.527857 14 C -0.397513 15 H 0.116996 16 H 0.122059 17 H 0.120288 18 H 0.125862 19 H 0.128114 20 H 0.118932 21 H 0.116224 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402560 2 Si 1.631967 3 C -0.476121 4 C 0.068075 5 C -0.001676 12 F -0.507633 13 C -0.273881 14 C -0.038170 APT charges: 1 1 C -0.291298 2 Si 1.589583 3 C -0.290546 4 C 0.115948 5 C 0.116901 6 H -0.057925 7 H -0.039164 8 H -0.042782 9 H -0.054216 10 H -0.016227 11 H -0.003413 12 F -0.713653 13 C -0.273465 14 C 0.085218 15 H -0.014466 16 H -0.033133 17 H -0.014736 18 H -0.021496 19 H -0.022392 20 H -0.010650 21 H -0.008089 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310037 2 Si 1.589583 3 C -0.310186 4 C 0.018951 5 C 0.019813 12 F -0.713653 13 C -0.317354 14 C 0.022884 Electronic spatial extent (au): = 1261.2138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1619 Y= -1.8892 Z= 0.2189 Tot= 1.9087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2472 YY= -63.2926 ZZ= -57.1828 XY= 0.9146 XZ= -0.1743 YZ= 0.5795 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6604 YY= -4.3851 ZZ= 1.7247 XY= 0.9146 XZ= -0.1743 YZ= 0.5795 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6165 YYY= 2.5564 ZZZ= -1.9603 XYY= 1.7773 XXY= 7.1471 XXZ= -1.6217 XZZ= -2.3769 YZZ= 6.5839 YYZ= 1.9090 XYZ= -1.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2731 YYYY= -476.9894 ZZZZ= -333.2778 XXXY= -3.0448 XXXZ= -3.0401 YYYX= -1.4448 YYYZ= 0.2476 ZZZX= 0.9640 ZZZY= -3.3901 XXYY= -232.4585 XXZZ= -211.1597 YYZZ= -123.8256 XXYZ= -2.3924 YYXZ= 1.2616 ZZXY= -1.2659 N-N= 4.865626951926D+02 E-N=-2.449428663358D+03 KE= 6.240360160587D+02 Exact polarizability: 102.765 -1.183 85.448 0.212 0.958 86.930 Approx polarizability: 131.181 -1.749 123.920 0.046 -0.084 124.116 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 -0.000138611 0.000648516 -0.000170241 2 14 0.000061590 -0.000066634 0.000042190 3 6 -0.000593172 -0.000357759 0.000144298 4 6 0.000767179 0.001162585 -0.000337699 5 6 -0.000429129 -0.001255384 0.000321599 6 1 0.000131231 0.000117989 0.000070904 7 1 -0.000179458 -0.000064314 -0.000179276 8 1 -0.000095481 0.000199380 0.000131023 9 1 0.000009975 -0.000176689 -0.000027379 10 1 0.000388664 -0.000268298 0.000058791 11 1 -0.000143030 0.000182230 -0.000097446 12 9 -0.000001463 0.000039850 -0.000039873 13 6 -0.000040423 0.000000503 0.000074671 14 6 0.000013576 -0.000016387 -0.000051407 15 1 0.000001337 0.000014572 0.000001262 16 1 -0.000001318 0.000011894 0.000000290 17 1 -0.000003288 -0.000012762 0.000000268 18 1 -0.000000442 0.000017909 -0.000003401 19 1 -0.000000005 -0.000014449 -0.000001827 20 1 -0.000183728 -0.000003498 0.000077968 21 1 0.000435996 -0.000159255 -0.000014715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255384 RMS 0.000299728 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 486.5784532235 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000001 0.000004 0.000034 Rot= 1.000000 0.000038 -0.000008 -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) = -626.034452557 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 0.62931582D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.38D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.16D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64781 -10.17173 -10.17087 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15281 -10.15252 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80769 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62393 -0.57004 -0.51306 Alpha occ. eigenvalues -- -0.47215 -0.46857 -0.45089 -0.43868 -0.43132 Alpha occ. eigenvalues -- -0.42214 -0.41153 -0.37846 -0.37629 -0.36811 Alpha occ. eigenvalues -- -0.35915 -0.35472 -0.34037 -0.33046 -0.28896 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01414 0.01736 0.02558 Alpha virt. eigenvalues -- 0.03855 0.04258 0.04939 0.05361 0.05669 Alpha virt. eigenvalues -- 0.06873 0.07181 0.07508 0.08870 0.09007 Alpha virt. eigenvalues -- 0.09891 0.10223 0.10442 0.10903 0.12182 Alpha virt. eigenvalues -- 0.12252 0.12924 0.13103 0.13629 0.14211 Alpha virt. eigenvalues -- 0.14388 0.14942 0.15258 0.16147 0.17420 Alpha virt. eigenvalues -- 0.17591 0.18213 0.19567 0.20328 0.20788 Alpha virt. eigenvalues -- 0.21182 0.21919 0.22972 0.23765 0.24741 Alpha virt. eigenvalues -- 0.25466 0.26352 0.27779 0.28768 0.29152 Alpha virt. eigenvalues -- 0.29831 0.30371 0.31738 0.33210 0.34114 Alpha virt. eigenvalues -- 0.34242 0.34812 0.35661 0.36655 0.38192 Alpha virt. eigenvalues -- 0.38791 0.39367 0.41729 0.42030 0.43331 Alpha virt. eigenvalues -- 0.44570 0.46489 0.46945 0.47248 0.48658 Alpha virt. eigenvalues -- 0.52124 0.53017 0.53819 0.54506 0.55794 Alpha virt. eigenvalues -- 0.56767 0.57592 0.59108 0.60163 0.61196 Alpha virt. eigenvalues -- 0.61996 0.62497 0.63761 0.64071 0.65530 Alpha virt. eigenvalues -- 0.66369 0.67390 0.67789 0.70191 0.71172 Alpha virt. eigenvalues -- 0.71513 0.73003 0.73685 0.74208 0.74971 Alpha virt. eigenvalues -- 0.75101 0.75290 0.77336 0.78817 0.80994 Alpha virt. eigenvalues -- 0.82267 0.84567 0.87357 0.89134 0.90686 Alpha virt. eigenvalues -- 0.91368 0.93620 0.95373 0.96964 1.01111 Alpha virt. eigenvalues -- 1.02394 1.04567 1.05732 1.07064 1.09991 Alpha virt. eigenvalues -- 1.12123 1.14528 1.17275 1.18948 1.20862 Alpha virt. eigenvalues -- 1.23261 1.23714 1.25496 1.27678 1.29255 Alpha virt. eigenvalues -- 1.30105 1.31251 1.31622 1.34052 1.38582 Alpha virt. eigenvalues -- 1.38824 1.39748 1.39975 1.41729 1.45641 Alpha virt. eigenvalues -- 1.47292 1.48605 1.49188 1.50198 1.52307 Alpha virt. eigenvalues -- 1.58028 1.66625 1.67337 1.69499 1.70884 Alpha virt. eigenvalues -- 1.72883 1.76233 1.79958 1.81834 1.83314 Alpha virt. eigenvalues -- 1.84403 1.85639 1.86235 1.88306 1.89865 Alpha virt. eigenvalues -- 1.92649 1.94749 1.96235 1.98940 2.01771 Alpha virt. eigenvalues -- 2.04218 2.07653 2.09459 2.13536 2.14801 Alpha virt. eigenvalues -- 2.16226 2.17694 2.21126 2.22212 2.23649 Alpha virt. eigenvalues -- 2.25200 2.26061 2.26552 2.28160 2.30192 Alpha virt. eigenvalues -- 2.32143 2.33009 2.35871 2.36177 2.37933 Alpha virt. eigenvalues -- 2.40361 2.41766 2.44543 2.44955 2.46828 Alpha virt. eigenvalues -- 2.52261 2.55819 2.56881 2.61388 2.64098 Alpha virt. eigenvalues -- 2.72548 2.74242 2.74760 2.77038 2.78316 Alpha virt. eigenvalues -- 2.80594 2.81583 2.82767 2.83633 2.85113 Alpha virt. eigenvalues -- 2.86589 2.89644 2.91931 2.99948 3.02726 Alpha virt. eigenvalues -- 3.11899 3.19941 3.22050 3.23079 3.25884 Alpha virt. eigenvalues -- 3.27505 3.28613 3.32034 3.34373 3.38732 Alpha virt. eigenvalues -- 3.38840 3.40965 3.44265 3.45022 3.45797 Alpha virt. eigenvalues -- 3.49122 3.51587 3.53054 3.54970 3.55886 Alpha virt. eigenvalues -- 3.56939 3.59717 3.61072 3.62669 3.63882 Alpha virt. eigenvalues -- 3.64883 3.66614 3.68712 3.74380 3.75849 Alpha virt. eigenvalues -- 3.79413 3.81481 3.86289 3.89831 3.92645 Alpha virt. eigenvalues -- 4.18871 4.19491 4.21257 4.22520 4.23414 Alpha virt. eigenvalues -- 4.27885 4.31312 4.39656 4.41825 4.42435 Alpha virt. eigenvalues -- 4.46290 5.98016 6.39847 6.43016 6.48871 Alpha virt. eigenvalues -- 9.10149 9.10415 9.22903 9.28030 9.46734 Alpha virt. eigenvalues -- 11.54147 11.68304 11.73866 23.84948 23.89960 Alpha virt. eigenvalues -- 23.96673 23.99109 24.01631 24.05154 66.89883 Alpha virt. eigenvalues -- 141.47710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566087 0.298084 0.093683 -0.120106 0.139585 -0.027262 2 Si 0.298084 11.496627 0.258330 -0.067232 -0.130500 -0.003130 3 C 0.093683 0.258330 5.708676 0.047080 -0.024150 0.011731 4 C -0.120106 -0.067232 0.047080 5.392965 0.110147 -0.037351 5 C 0.139585 -0.130500 -0.024150 0.110147 5.464878 0.412134 6 H -0.027262 -0.003130 0.011731 -0.037351 0.412134 0.606352 7 H -0.058397 0.025329 -0.015533 -0.032909 0.417610 -0.039856 8 H -0.000747 0.023650 -0.075826 0.468406 -0.076213 -0.008178 9 H 0.013396 0.002148 -0.018008 0.386621 -0.027464 -0.000992 10 H -0.010078 -0.016060 0.392561 -0.040031 0.015251 -0.000183 11 H -0.005467 -0.024358 0.395206 -0.029585 0.016806 -0.000180 12 F 0.034334 0.308663 0.027610 -0.021018 -0.021085 -0.000086 13 C -0.043883 0.288066 -0.026584 0.029804 -0.034218 -0.001359 14 C -0.019545 -0.044032 -0.017947 0.021631 0.033886 0.000586 15 H -0.002824 0.006798 -0.002770 -0.001677 -0.000377 0.000027 16 H 0.001396 -0.002520 0.000448 0.001053 -0.000641 -0.000002 17 H -0.002079 0.006392 0.000601 -0.004287 0.000556 0.000003 18 H -0.008892 -0.023047 -0.000526 -0.000538 0.000983 -0.000000 19 H 0.001364 -0.008061 -0.013314 -0.000717 -0.000781 0.000010 20 H 0.390898 -0.046094 -0.003221 0.014694 0.005629 -0.001850 21 H 0.397543 0.019557 -0.016253 0.021356 -0.085898 -0.011236 7 8 9 10 11 12 1 C -0.058397 -0.000747 0.013396 -0.010078 -0.005467 0.034334 2 Si 0.025329 0.023650 0.002148 -0.016060 -0.024358 0.308663 3 C -0.015533 -0.075826 -0.018008 0.392561 0.395206 0.027610 4 C -0.032909 0.468406 0.386621 -0.040031 -0.029585 -0.021018 5 C 0.417610 -0.076213 -0.027464 0.015251 0.016806 -0.021085 6 H -0.039856 -0.008178 -0.000992 -0.000183 -0.000180 -0.000086 7 H 0.592592 0.007948 -0.008212 0.000924 -0.000213 -0.000993 8 H 0.007948 0.600088 -0.039819 0.007416 -0.010794 -0.000141 9 H -0.008212 -0.039819 0.604911 -0.011749 -0.000570 -0.000025 10 H 0.000924 0.007416 -0.011749 0.561484 -0.030163 -0.002448 11 H -0.000213 -0.010794 -0.000570 -0.030163 0.572483 0.000763 12 F -0.000993 -0.000141 -0.000025 -0.002448 0.000763 9.230727 13 C 0.000018 -0.000959 -0.000645 -0.002998 0.007137 -0.063508 14 C -0.000460 -0.000244 -0.000054 0.003368 -0.006136 0.014825 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000053 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000146 0.000030 -0.000000 0.000859 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000054 -0.000398 19 H 0.000005 0.000038 -0.000004 0.000088 0.000715 0.000968 20 H -0.009013 -0.000133 -0.000196 -0.000028 0.000028 -0.001214 21 H 0.007826 0.000595 -0.000094 -0.000172 -0.000106 0.000803 13 14 15 16 17 18 1 C -0.043883 -0.019545 -0.002824 0.001396 -0.002079 -0.008892 2 Si 0.288066 -0.044032 0.006798 -0.002520 0.006392 -0.023047 3 C -0.026584 -0.017947 -0.002770 0.000448 0.000601 -0.000526 4 C 0.029804 0.021631 -0.001677 0.001053 -0.004287 -0.000538 5 C -0.034218 0.033886 -0.000377 -0.000641 0.000556 0.000983 6 H -0.001359 0.000586 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000018 -0.000460 0.000005 0.000000 0.000007 0.000010 8 H -0.000959 -0.000244 -0.000039 -0.000009 0.000146 0.000008 9 H -0.000645 -0.000054 -0.000002 -0.000001 0.000030 0.000008 10 H -0.002998 0.003368 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007137 -0.006136 0.000118 -0.000100 0.000859 -0.000054 12 F -0.063508 0.014825 -0.000053 -0.000153 -0.000046 -0.000398 13 C 5.909863 -0.212726 -0.057979 -0.007565 -0.062241 0.407892 14 C -0.212726 5.461827 0.427261 0.384170 0.429919 -0.036988 15 H -0.057979 0.427261 0.576044 -0.031097 -0.034850 -0.005469 16 H -0.007565 0.384170 -0.031097 0.579850 -0.031196 -0.007465 17 H -0.062241 0.429919 -0.034850 -0.031196 0.572906 0.007570 18 H 0.407892 -0.036988 -0.005469 -0.007465 0.007570 0.572038 19 H 0.393871 -0.036328 0.007623 -0.008146 -0.004799 -0.031818 20 H -0.000877 0.004186 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006559 -0.009486 0.002362 -0.000078 0.000162 0.000772 19 20 21 1 C 0.001364 0.390898 0.397543 2 Si -0.008061 -0.046094 0.019557 3 C -0.013314 -0.003221 -0.016253 4 C -0.000717 0.014694 0.021356 5 C -0.000781 0.005629 -0.085898 6 H 0.000010 -0.001850 -0.011236 7 H 0.000005 -0.009013 0.007826 8 H 0.000038 -0.000133 0.000595 9 H -0.000004 -0.000196 -0.000094 10 H 0.000088 -0.000028 -0.000172 11 H 0.000715 0.000028 -0.000106 12 F 0.000968 -0.001214 0.000803 13 C 0.393871 -0.000877 0.006559 14 C -0.036328 0.004186 -0.009486 15 H 0.007623 -0.000064 0.002362 16 H -0.008146 -0.000002 -0.000078 17 H -0.004799 -0.000017 0.000162 18 H -0.031818 0.000079 0.000772 19 H 0.571358 -0.000090 -0.000059 20 H -0.000090 0.559551 -0.031284 21 H -0.000059 -0.031284 0.580849 Mulliken charges: 1 1 C -0.637092 2 Si 1.631392 3 C -0.721792 4 C -0.138306 5 C -0.216138 6 H 0.100820 7 H 0.113312 8 H 0.104806 9 H 0.100718 10 H 0.132896 11 H 0.113610 12 F -0.507528 13 C -0.527668 14 C -0.397713 15 H 0.116994 16 H 0.122057 17 H 0.120367 18 H 0.125886 19 H 0.128078 20 H 0.119017 21 H 0.116282 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401793 2 Si 1.631392 3 C -0.475285 4 C 0.067219 5 C -0.002006 12 F -0.507528 13 C -0.273703 14 C -0.038295 APT charges: 1 1 C -0.291397 2 Si 1.590051 3 C -0.290745 4 C 0.116012 5 C 0.116854 6 H -0.057636 7 H -0.039617 8 H -0.043274 9 H -0.053985 10 H -0.016332 11 H -0.003339 12 F -0.713636 13 C -0.273396 14 C 0.085212 15 H -0.014891 16 H -0.033128 17 H -0.014262 18 H -0.021285 19 H -0.022559 20 H -0.010551 21 H -0.008095 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310044 2 Si 1.590051 3 C -0.310416 4 C 0.018753 5 C 0.019602 12 F -0.713636 13 C -0.317241 14 C 0.022931 Electronic spatial extent (au): = 1261.1842 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1615 Y= -1.8897 Z= 0.2215 Tot= 1.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2408 YY= -63.3053 ZZ= -57.1720 XY= 0.9053 XZ= -0.1731 YZ= 0.6012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6652 YY= -4.3993 ZZ= 1.7340 XY= 0.9053 XZ= -0.1731 YZ= 0.6012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6087 YYY= 2.5857 ZZZ= -1.9562 XYY= 1.7512 XXY= 7.1087 XXZ= -1.6403 XZZ= -2.3417 YZZ= 6.5718 YYZ= 1.9089 XYZ= -1.0484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2223 YYYY= -477.0098 ZZZZ= -333.1638 XXXY= -3.1610 XXXZ= -3.0724 YYYX= -1.3906 YYYZ= 0.2966 ZZZX= 0.9996 ZZZY= -3.3669 XXYY= -232.4606 XXZZ= -211.0867 YYZZ= -123.8352 XXYZ= -2.3721 YYXZ= 1.2816 ZZXY= -1.3090 N-N= 4.865784532235D+02 E-N=-2.449460043273D+03 KE= 6.240373740158D+02 Exact polarizability: 102.751 -1.177 85.441 0.221 0.970 86.918 Approx polarizability: 131.166 -1.737 123.908 0.071 -0.055 124.097 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 -0.000083055 0.000069511 -0.000017772 2 14 -0.000002089 -0.000007991 -0.000265698 3 6 0.000070724 -0.000020238 -0.000007711 4 6 0.000058686 0.000003222 0.000046010 5 6 -0.000065101 -0.000040506 0.000053218 6 1 0.000022105 -0.000016087 -0.000033542 7 1 -0.000012024 -0.000001048 -0.000000578 8 1 0.000003659 0.000002682 0.000009362 9 1 -0.000024825 -0.000001120 -0.000040921 10 1 -0.000010763 0.000012898 0.000004272 11 1 -0.000025006 0.000016262 0.000008793 12 9 0.000001872 0.000000605 0.000028955 13 6 -0.000042506 -0.000081732 -0.000995527 14 6 0.000044865 0.000112001 0.001468382 15 1 0.000016189 -0.000353345 -0.000055453 16 1 -0.000001310 -0.000014625 -0.000220586 17 1 -0.000025388 0.000337354 -0.000108181 18 1 -0.000257719 -0.000533146 0.000096632 19 1 0.000271089 0.000546263 0.000004826 20 1 0.000004866 -0.000012392 0.000015298 21 1 0.000055733 -0.000018569 0.000010221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468382 RMS 0.000261812 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 486.5796451828 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000001 -0.000004 -0.000034 Rot= 1.000000 -0.000038 0.000008 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) = -626.034452624 A.U. after 6 cycles NFock= 6 Conv=0.77D-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 0.63022037D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.17D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64783 -10.17174 -10.17084 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15275 -10.15258 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16477 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62394 -0.57003 -0.51307 Alpha occ. eigenvalues -- -0.47216 -0.46863 -0.45081 -0.43870 -0.43132 Alpha occ. eigenvalues -- -0.42218 -0.41153 -0.37843 -0.37626 -0.36813 Alpha occ. eigenvalues -- -0.35919 -0.35472 -0.34039 -0.33042 -0.28895 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01415 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03856 0.04259 0.04939 0.05361 0.05666 Alpha virt. eigenvalues -- 0.06876 0.07180 0.07509 0.08867 0.09006 Alpha virt. eigenvalues -- 0.09893 0.10222 0.10451 0.10892 0.12181 Alpha virt. eigenvalues -- 0.12247 0.12925 0.13108 0.13629 0.14208 Alpha virt. eigenvalues -- 0.14394 0.14940 0.15252 0.16143 0.17427 Alpha virt. eigenvalues -- 0.17601 0.18217 0.19564 0.20342 0.20767 Alpha virt. eigenvalues -- 0.21182 0.21913 0.22986 0.23766 0.24736 Alpha virt. eigenvalues -- 0.25460 0.26357 0.27776 0.28763 0.29168 Alpha virt. eigenvalues -- 0.29815 0.30383 0.31743 0.33201 0.34113 Alpha virt. eigenvalues -- 0.34236 0.34827 0.35669 0.36665 0.38202 Alpha virt. eigenvalues -- 0.38760 0.39363 0.41735 0.42016 0.43342 Alpha virt. eigenvalues -- 0.44563 0.46481 0.46957 0.47236 0.48664 Alpha virt. eigenvalues -- 0.52114 0.53061 0.53784 0.54441 0.55811 Alpha virt. eigenvalues -- 0.56752 0.57614 0.59164 0.60159 0.61138 Alpha virt. eigenvalues -- 0.62035 0.62493 0.63769 0.64069 0.65555 Alpha virt. eigenvalues -- 0.66374 0.67402 0.67767 0.70183 0.71184 Alpha virt. eigenvalues -- 0.71535 0.72925 0.73705 0.74221 0.74958 Alpha virt. eigenvalues -- 0.75101 0.75315 0.77366 0.78766 0.81047 Alpha virt. eigenvalues -- 0.82266 0.84551 0.87331 0.89113 0.90717 Alpha virt. eigenvalues -- 0.91430 0.93564 0.95320 0.96949 1.01144 Alpha virt. eigenvalues -- 1.02396 1.04583 1.05707 1.07090 1.09974 Alpha virt. eigenvalues -- 1.12116 1.14544 1.17292 1.18968 1.20851 Alpha virt. eigenvalues -- 1.23250 1.23727 1.25520 1.27670 1.29199 Alpha virt. eigenvalues -- 1.30106 1.31264 1.31615 1.34054 1.38586 Alpha virt. eigenvalues -- 1.38844 1.39733 1.39996 1.41711 1.45638 Alpha virt. eigenvalues -- 1.47316 1.48552 1.49192 1.50199 1.52298 Alpha virt. eigenvalues -- 1.58032 1.66692 1.67295 1.69534 1.70831 Alpha virt. eigenvalues -- 1.72907 1.76191 1.79916 1.81851 1.83355 Alpha virt. eigenvalues -- 1.84401 1.85636 1.86242 1.88306 1.89858 Alpha virt. eigenvalues -- 1.92601 1.94752 1.96177 1.99084 2.01778 Alpha virt. eigenvalues -- 2.04214 2.07622 2.09457 2.13604 2.14721 Alpha virt. eigenvalues -- 2.16218 2.17660 2.21144 2.22206 2.23674 Alpha virt. eigenvalues -- 2.25219 2.26036 2.26538 2.28099 2.30207 Alpha virt. eigenvalues -- 2.32135 2.33057 2.35819 2.36247 2.37929 Alpha virt. eigenvalues -- 2.40350 2.41690 2.44491 2.44923 2.47094 Alpha virt. eigenvalues -- 2.52240 2.55825 2.56826 2.61325 2.64149 Alpha virt. eigenvalues -- 2.72545 2.74230 2.74764 2.77016 2.78311 Alpha virt. eigenvalues -- 2.80614 2.81591 2.82772 2.83701 2.85145 Alpha virt. eigenvalues -- 2.86564 2.89631 2.91882 2.99950 3.02768 Alpha virt. eigenvalues -- 3.11927 3.20047 3.21913 3.23084 3.25797 Alpha virt. eigenvalues -- 3.27638 3.28651 3.32002 3.34381 3.38494 Alpha virt. eigenvalues -- 3.38826 3.41121 3.44261 3.45021 3.45821 Alpha virt. eigenvalues -- 3.49130 3.51510 3.53071 3.55090 3.55880 Alpha virt. eigenvalues -- 3.56962 3.59753 3.61077 3.62667 3.63806 Alpha virt. eigenvalues -- 3.64835 3.66590 3.68795 3.74336 3.75850 Alpha virt. eigenvalues -- 3.79443 3.81492 3.86312 3.89823 3.92616 Alpha virt. eigenvalues -- 4.18856 4.19506 4.21266 4.22512 4.23413 Alpha virt. eigenvalues -- 4.27891 4.31310 4.39665 4.41811 4.42443 Alpha virt. eigenvalues -- 4.46298 5.98011 6.39845 6.43016 6.48869 Alpha virt. eigenvalues -- 9.10148 9.10414 9.22900 9.28033 9.46734 Alpha virt. eigenvalues -- 11.54146 11.68305 11.73873 23.84951 23.89965 Alpha virt. eigenvalues -- 23.96669 23.99104 24.01637 24.05157 66.89881 Alpha virt. eigenvalues -- 141.47705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565441 0.297974 0.092461 -0.119149 0.138840 -0.027169 2 Si 0.297974 11.496017 0.258983 -0.067242 -0.130229 -0.003169 3 C 0.092461 0.258983 5.711735 0.045583 -0.022678 0.011737 4 C -0.119149 -0.067242 0.045583 5.393061 0.109902 -0.037425 5 C 0.138840 -0.130229 -0.022678 0.109902 5.464062 0.412144 6 H -0.027169 -0.003169 0.011737 -0.037425 0.412144 0.606363 7 H -0.058493 0.025292 -0.015571 -0.032956 0.417827 -0.039856 8 H -0.000809 0.023581 -0.075835 0.468417 -0.076081 -0.008190 9 H 0.013349 0.002249 -0.017990 0.386594 -0.027454 -0.000989 10 H -0.010173 -0.016330 0.392768 -0.040067 0.015394 -0.000183 11 H -0.005357 -0.024188 0.394542 -0.029149 0.016584 -0.000180 12 F 0.034564 0.308767 0.027332 -0.020978 -0.021098 -0.000085 13 C -0.041664 0.286704 -0.028808 0.030129 -0.033986 -0.001328 14 C -0.020553 -0.042829 -0.017065 0.021441 0.033541 0.000580 15 H -0.002641 0.006604 -0.002632 -0.001675 -0.000482 0.000027 16 H 0.001417 -0.002543 0.000418 0.001062 -0.000644 -0.000002 17 H -0.002228 0.006531 0.000493 -0.004277 0.000644 0.000003 18 H -0.008959 -0.022576 -0.000599 -0.000508 0.000957 -0.000001 19 H 0.001404 -0.008468 -0.013225 -0.000752 -0.000767 0.000011 20 H 0.391042 -0.045976 -0.003139 0.014605 0.005523 -0.001839 21 H 0.397628 0.019540 -0.016265 0.021316 -0.085745 -0.011239 7 8 9 10 11 12 1 C -0.058493 -0.000809 0.013349 -0.010173 -0.005357 0.034564 2 Si 0.025292 0.023581 0.002249 -0.016330 -0.024188 0.308767 3 C -0.015571 -0.075835 -0.017990 0.392768 0.394542 0.027332 4 C -0.032956 0.468417 0.386594 -0.040067 -0.029149 -0.020978 5 C 0.417827 -0.076081 -0.027454 0.015394 0.016584 -0.021098 6 H -0.039856 -0.008190 -0.000989 -0.000183 -0.000180 -0.000085 7 H 0.592633 0.007952 -0.008207 0.000921 -0.000211 -0.000995 8 H 0.007952 0.600041 -0.039816 0.007411 -0.010791 -0.000141 9 H -0.008207 -0.039816 0.604856 -0.011755 -0.000574 -0.000026 10 H 0.000921 0.007411 -0.011755 0.561317 -0.030143 -0.002422 11 H -0.000211 -0.010791 -0.000574 -0.030143 0.572481 0.000762 12 F -0.000995 -0.000141 -0.000026 -0.002422 0.000762 9.230736 13 C -0.000015 -0.001009 -0.000675 -0.003044 0.007532 -0.063620 14 C -0.000439 -0.000178 -0.000061 0.003422 -0.006451 0.014838 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000050 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000895 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000396 19 H 0.000005 0.000039 -0.000003 0.000087 0.000714 0.001006 20 H -0.009021 -0.000133 -0.000195 -0.000028 0.000028 -0.001229 21 H 0.007834 0.000599 -0.000095 -0.000172 -0.000106 0.000800 13 14 15 16 17 18 1 C -0.041664 -0.020553 -0.002641 0.001417 -0.002228 -0.008959 2 Si 0.286704 -0.042829 0.006604 -0.002543 0.006531 -0.022576 3 C -0.028808 -0.017065 -0.002632 0.000418 0.000493 -0.000599 4 C 0.030129 0.021441 -0.001675 0.001062 -0.004277 -0.000508 5 C -0.033986 0.033541 -0.000482 -0.000644 0.000644 0.000957 6 H -0.001328 0.000580 0.000027 -0.000002 0.000003 -0.000001 7 H -0.000015 -0.000439 0.000005 0.000000 0.000006 0.000010 8 H -0.001009 -0.000178 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000675 -0.000061 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003044 0.003422 -0.000030 0.000002 -0.000000 -0.000050 11 H 0.007532 -0.006451 0.000119 -0.000101 0.000895 -0.000056 12 F -0.063620 0.014838 -0.000050 -0.000153 -0.000048 -0.000396 13 C 5.911716 -0.213235 -0.055917 -0.007590 -0.064295 0.408466 14 C -0.213235 5.461398 0.426223 0.384210 0.430974 -0.038538 15 H -0.055917 0.426223 0.574985 -0.030958 -0.034845 -0.005487 16 H -0.007590 0.384210 -0.030958 0.579875 -0.031342 -0.007554 17 H -0.064295 0.430974 -0.034845 -0.031342 0.573928 0.007777 18 H 0.408466 -0.038538 -0.005487 -0.007554 0.007777 0.572641 19 H 0.393131 -0.034716 0.007417 -0.008052 -0.004780 -0.031817 20 H -0.000915 0.004164 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006148 -0.009193 0.002313 -0.000077 0.000160 0.000774 19 20 21 1 C 0.001404 0.391042 0.397628 2 Si -0.008468 -0.045976 0.019540 3 C -0.013225 -0.003139 -0.016265 4 C -0.000752 0.014605 0.021316 5 C -0.000767 0.005523 -0.085745 6 H 0.000011 -0.001839 -0.011239 7 H 0.000005 -0.009021 0.007834 8 H 0.000039 -0.000133 0.000599 9 H -0.000003 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.001006 -0.001229 0.000800 13 C 0.393131 -0.000915 0.006148 14 C -0.034716 0.004164 -0.009193 15 H 0.007417 -0.000063 0.002313 16 H -0.008052 -0.000002 -0.000077 17 H -0.004780 -0.000017 0.000160 18 H -0.031817 0.000081 0.000774 19 H 0.570751 -0.000091 -0.000056 20 H -0.000091 0.559603 -0.031318 21 H -0.000056 -0.031318 0.581002 Mulliken charges: 1 1 C -0.636926 2 Si 1.631308 3 C -0.722246 4 C -0.137932 5 C -0.216251 6 H 0.100791 7 H 0.113278 8 H 0.104843 9 H 0.100757 10 H 0.133074 11 H 0.113650 12 F -0.507563 13 C -0.527726 14 C -0.397535 15 H 0.117131 16 H 0.122043 17 H 0.120247 18 H 0.125818 19 H 0.128165 20 H 0.118920 21 H 0.116153 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401853 2 Si 1.631308 3 C -0.475522 4 C 0.067668 5 C -0.002182 12 F -0.507563 13 C -0.273742 14 C -0.038114 APT charges: 1 1 C -0.291467 2 Si 1.590035 3 C -0.290671 4 C 0.115990 5 C 0.116839 6 H -0.057660 7 H -0.039679 8 H -0.043260 9 H -0.053934 10 H -0.016314 11 H -0.003291 12 F -0.713601 13 C -0.273341 14 C 0.085196 15 H -0.013956 16 H -0.033142 17 H -0.015174 18 H -0.021559 19 H -0.022291 20 H -0.010537 21 H -0.008183 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310187 2 Si 1.590035 3 C -0.310276 4 C 0.018796 5 C 0.019500 12 F -0.713601 13 C -0.317190 14 C 0.022924 Electronic spatial extent (au): = 1261.1826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1616 Y= -1.8900 Z= 0.2178 Tot= 1.9093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2438 YY= -63.3094 ZZ= -57.1647 XY= 0.9020 XZ= -0.1730 YZ= 0.5654 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6622 YY= -4.4034 ZZ= 1.7412 XY= 0.9020 XZ= -0.1730 YZ= 0.5654 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6130 YYY= 2.5950 ZZZ= -1.9502 XYY= 1.7647 XXY= 7.1079 XXZ= -1.6373 XZZ= -2.3498 YZZ= 6.5628 YYZ= 1.9476 XYZ= -0.9835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2732 YYYY= -477.0438 ZZZZ= -333.1677 XXXY= -3.1850 XXXZ= -3.1067 YYYX= -1.4013 YYYZ= 0.1794 ZZZX= 0.9909 ZZZY= -3.3279 XXYY= -232.4674 XXZZ= -211.0665 YYZZ= -123.8062 XXYZ= -2.4473 YYXZ= 1.2509 ZZXY= -1.3000 N-N= 4.865796451828D+02 E-N=-2.449462385158D+03 KE= 6.240374677940D+02 Exact polarizability: 102.750 -1.181 85.439 0.203 0.940 86.924 Approx polarizability: 131.160 -1.747 123.902 0.018 -0.128 124.112 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 0.000083248 -0.000072117 0.000019054 2 14 0.000002205 0.000007259 0.000267368 3 6 -0.000070750 0.000023103 0.000007935 4 6 -0.000058762 -0.000001849 -0.000047281 5 6 0.000065155 0.000039044 -0.000053390 6 1 -0.000022018 0.000013478 0.000032337 7 1 0.000012178 0.000000149 0.000002313 8 1 -0.000003793 -0.000002088 -0.000012618 9 1 0.000024656 0.000003347 0.000039192 10 1 0.000010580 -0.000009095 -0.000002584 11 1 0.000024876 -0.000012187 -0.000009582 12 9 -0.000001833 -0.000000163 -0.000023934 13 6 0.000033683 0.000095761 0.000995566 14 6 -0.000045850 -0.000122293 -0.001469390 15 1 -0.000017559 0.000351624 0.000048588 16 1 0.000005219 0.000014754 0.000218316 17 1 0.000024100 -0.000335021 0.000109428 18 1 0.000261639 0.000528821 -0.000103388 19 1 -0.000266668 -0.000545834 0.000006114 20 1 -0.000004734 0.000008341 -0.000012956 21 1 -0.000055571 0.000014967 -0.000011088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469390 RMS 0.000261801 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 486.5844690545 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000071 -0.000083 0.000012 Rot= 1.000000 -0.000004 -0.000007 -0.000032 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) = -626.034452371 A.U. after 7 cycles NFock= 7 Conv=0.64D-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 0.63111727D+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= 6.62D+01 1.76D+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= 4.46D+00 2.38D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.83D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.00D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.73D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10969 -24.64775 -10.17177 -10.17086 -10.17073 Alpha occ. eigenvalues -- -10.16093 -10.15281 -10.15260 -5.27966 -3.64047 Alpha occ. eigenvalues -- -3.63694 -3.63627 -1.16468 -0.80775 -0.76286 Alpha occ. eigenvalues -- -0.71202 -0.65126 -0.62386 -0.57006 -0.51310 Alpha occ. eigenvalues -- -0.47220 -0.46864 -0.45071 -0.43890 -0.43130 Alpha occ. eigenvalues -- -0.42209 -0.41149 -0.37839 -0.37577 -0.36815 Alpha occ. eigenvalues -- -0.35893 -0.35474 -0.34057 -0.33044 -0.28952 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00844 0.00791 0.01415 0.01737 0.02557 Alpha virt. eigenvalues -- 0.03855 0.04257 0.04938 0.05362 0.05667 Alpha virt. eigenvalues -- 0.06858 0.07180 0.07507 0.08872 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10226 0.10441 0.10896 0.12176 Alpha virt. eigenvalues -- 0.12246 0.12929 0.13104 0.13631 0.14214 Alpha virt. eigenvalues -- 0.14392 0.14933 0.15260 0.16143 0.17425 Alpha virt. eigenvalues -- 0.17627 0.18214 0.19557 0.20328 0.20781 Alpha virt. eigenvalues -- 0.21186 0.21924 0.22970 0.23753 0.24741 Alpha virt. eigenvalues -- 0.25461 0.26353 0.27778 0.28764 0.29186 Alpha virt. eigenvalues -- 0.29825 0.30380 0.31751 0.33214 0.34112 Alpha virt. eigenvalues -- 0.34245 0.34826 0.35642 0.36672 0.38201 Alpha virt. eigenvalues -- 0.38781 0.39370 0.41733 0.42021 0.43338 Alpha virt. eigenvalues -- 0.44567 0.46482 0.46941 0.47248 0.48670 Alpha virt. eigenvalues -- 0.52131 0.53034 0.53783 0.54471 0.55807 Alpha virt. eigenvalues -- 0.56755 0.57615 0.59151 0.60162 0.61171 Alpha virt. eigenvalues -- 0.62009 0.62471 0.63773 0.64067 0.65560 Alpha virt. eigenvalues -- 0.66374 0.67379 0.67752 0.70218 0.71173 Alpha virt. eigenvalues -- 0.71522 0.72941 0.73669 0.74201 0.74954 Alpha virt. eigenvalues -- 0.75105 0.75320 0.77362 0.78785 0.81023 Alpha virt. eigenvalues -- 0.82259 0.84571 0.87342 0.89124 0.90798 Alpha virt. eigenvalues -- 0.91392 0.93635 0.95335 0.96953 1.01143 Alpha virt. eigenvalues -- 1.02364 1.04566 1.05661 1.07056 1.09978 Alpha virt. eigenvalues -- 1.12079 1.14528 1.17272 1.18998 1.20866 Alpha virt. eigenvalues -- 1.23238 1.23712 1.25522 1.27690 1.29260 Alpha virt. eigenvalues -- 1.30065 1.31231 1.31617 1.34043 1.38589 Alpha virt. eigenvalues -- 1.38829 1.39731 1.40004 1.41734 1.45640 Alpha virt. eigenvalues -- 1.47321 1.48598 1.49201 1.50202 1.52302 Alpha virt. eigenvalues -- 1.58033 1.66704 1.67340 1.69515 1.70894 Alpha virt. eigenvalues -- 1.72956 1.76141 1.79922 1.81876 1.83387 Alpha virt. eigenvalues -- 1.84422 1.85629 1.86234 1.88280 1.89849 Alpha virt. eigenvalues -- 1.92587 1.94776 1.96240 1.98797 2.01790 Alpha virt. eigenvalues -- 2.04041 2.07659 2.09459 2.13533 2.14797 Alpha virt. eigenvalues -- 2.16219 2.17743 2.21101 2.22199 2.23651 Alpha virt. eigenvalues -- 2.25191 2.26044 2.26495 2.28156 2.30184 Alpha virt. eigenvalues -- 2.32150 2.32979 2.35847 2.36169 2.37951 Alpha virt. eigenvalues -- 2.40423 2.41765 2.44444 2.44952 2.47016 Alpha virt. eigenvalues -- 2.52263 2.55838 2.56880 2.61392 2.64211 Alpha virt. eigenvalues -- 2.72577 2.74208 2.74781 2.77007 2.78290 Alpha virt. eigenvalues -- 2.80586 2.81566 2.82776 2.83604 2.85115 Alpha virt. eigenvalues -- 2.86565 2.89614 2.91910 2.99954 3.02736 Alpha virt. eigenvalues -- 3.11993 3.20017 3.22026 3.23044 3.25818 Alpha virt. eigenvalues -- 3.27579 3.28673 3.31999 3.34383 3.38621 Alpha virt. eigenvalues -- 3.38965 3.41065 3.44256 3.45038 3.45814 Alpha virt. eigenvalues -- 3.49201 3.51580 3.53067 3.55032 3.55870 Alpha virt. eigenvalues -- 3.56963 3.59752 3.61070 3.62681 3.63865 Alpha virt. eigenvalues -- 3.64869 3.66635 3.68760 3.74374 3.75848 Alpha virt. eigenvalues -- 3.79430 3.81483 3.86197 3.89822 3.92651 Alpha virt. eigenvalues -- 4.18861 4.19511 4.21221 4.22563 4.23494 Alpha virt. eigenvalues -- 4.27889 4.31301 4.39592 4.41706 4.42386 Alpha virt. eigenvalues -- 4.46331 5.98028 6.39854 6.43020 6.48871 Alpha virt. eigenvalues -- 9.10158 9.10419 9.22918 9.28051 9.46730 Alpha virt. eigenvalues -- 11.54139 11.68342 11.73873 23.84954 23.89928 Alpha virt. eigenvalues -- 23.96676 23.99105 24.01650 24.05163 66.89886 Alpha virt. eigenvalues -- 141.47735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566083 0.297714 0.093132 -0.119467 0.139461 -0.027199 2 Si 0.297714 11.495331 0.258251 -0.067224 -0.130080 -0.003156 3 C 0.093132 0.258251 5.711871 0.045937 -0.023562 0.011742 4 C -0.119467 -0.067224 0.045937 5.393305 0.109833 -0.037378 5 C 0.139461 -0.130080 -0.023562 0.109833 5.464002 0.412156 6 H -0.027199 -0.003156 0.011742 -0.037378 0.412156 0.606306 7 H -0.058608 0.025322 -0.015547 -0.032975 0.417805 -0.039841 8 H -0.000825 0.023604 -0.075732 0.468390 -0.076164 -0.008194 9 H 0.013372 0.002161 -0.018137 0.386670 -0.027376 -0.000991 10 H -0.010125 -0.016220 0.392703 -0.040060 0.015358 -0.000183 11 H -0.005403 -0.024290 0.394560 -0.029161 0.016674 -0.000181 12 F 0.034463 0.308995 0.027373 -0.020946 -0.021069 -0.000085 13 C -0.042703 0.286247 -0.027125 0.029373 -0.033947 -0.001350 14 C -0.019897 -0.042862 -0.017678 0.021890 0.033429 0.000581 15 H -0.002750 0.006847 -0.002688 -0.001673 -0.000461 0.000027 16 H 0.001395 -0.002599 0.000433 0.001045 -0.000633 -0.000002 17 H -0.002147 0.006616 0.000476 -0.004242 0.000575 0.000003 18 H -0.008910 -0.022507 -0.000592 -0.000502 0.000961 -0.000001 19 H 0.001356 -0.007994 -0.013222 -0.000732 -0.000760 0.000010 20 H 0.391012 -0.046019 -0.003126 0.014578 0.005595 -0.001841 21 H 0.397433 0.019579 -0.016285 0.021367 -0.085880 -0.011247 7 8 9 10 11 12 1 C -0.058608 -0.000825 0.013372 -0.010125 -0.005403 0.034463 2 Si 0.025322 0.023604 0.002161 -0.016220 -0.024290 0.308995 3 C -0.015547 -0.075732 -0.018137 0.392703 0.394560 0.027373 4 C -0.032975 0.468390 0.386670 -0.040060 -0.029161 -0.020946 5 C 0.417805 -0.076164 -0.027376 0.015358 0.016674 -0.021069 6 H -0.039841 -0.008194 -0.000991 -0.000183 -0.000181 -0.000085 7 H 0.592652 0.007957 -0.008203 0.000922 -0.000211 -0.000998 8 H 0.007957 0.599986 -0.039816 0.007393 -0.010773 -0.000140 9 H -0.008203 -0.039816 0.604861 -0.011749 -0.000574 -0.000025 10 H 0.000922 0.007393 -0.011749 0.561202 -0.030120 -0.002414 11 H -0.000211 -0.010773 -0.000574 -0.030120 0.572462 0.000759 12 F -0.000998 -0.000140 -0.000025 -0.002414 0.000759 9.230531 13 C 0.000020 -0.000963 -0.000658 -0.003069 0.007469 -0.063438 14 C -0.000450 -0.000218 -0.000061 0.003426 -0.006366 0.014801 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000117 -0.000054 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000099 -0.000150 17 H 0.000007 0.000144 0.000031 0.000001 0.000883 -0.000049 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000429 19 H 0.000005 0.000038 -0.000004 0.000088 0.000706 0.000943 20 H -0.009018 -0.000134 -0.000194 -0.000029 0.000028 -0.001216 21 H 0.007848 0.000601 -0.000095 -0.000172 -0.000106 0.000797 13 14 15 16 17 18 1 C -0.042703 -0.019897 -0.002750 0.001395 -0.002147 -0.008910 2 Si 0.286247 -0.042862 0.006847 -0.002599 0.006616 -0.022507 3 C -0.027125 -0.017678 -0.002688 0.000433 0.000476 -0.000592 4 C 0.029373 0.021890 -0.001673 0.001045 -0.004242 -0.000502 5 C -0.033947 0.033429 -0.000461 -0.000633 0.000575 0.000961 6 H -0.001350 0.000581 0.000027 -0.000002 0.000003 -0.000001 7 H 0.000020 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.000963 -0.000218 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000658 -0.000061 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003069 0.003426 -0.000030 0.000002 0.000001 -0.000050 11 H 0.007469 -0.006366 0.000117 -0.000099 0.000883 -0.000056 12 F -0.063438 0.014801 -0.000054 -0.000150 -0.000049 -0.000429 13 C 5.910137 -0.212213 -0.057025 -0.007218 -0.063361 0.408395 14 C -0.212213 5.460932 0.426594 0.384335 0.430327 -0.038286 15 H -0.057025 0.426594 0.575890 -0.030966 -0.034991 -0.005546 16 H -0.007218 0.384335 -0.030966 0.579354 -0.031208 -0.007478 17 H -0.063361 0.430327 -0.034991 -0.031208 0.573778 0.007718 18 H 0.408395 -0.038286 -0.005546 -0.007478 0.007718 0.572755 19 H 0.393686 -0.036027 0.007567 -0.008069 -0.004858 -0.031963 20 H -0.000947 0.004198 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006525 -0.009435 0.002346 -0.000076 0.000159 0.000766 19 20 21 1 C 0.001356 0.391012 0.397433 2 Si -0.007994 -0.046019 0.019579 3 C -0.013222 -0.003126 -0.016285 4 C -0.000732 0.014578 0.021367 5 C -0.000760 0.005595 -0.085880 6 H 0.000010 -0.001841 -0.011247 7 H 0.000005 -0.009018 0.007848 8 H 0.000038 -0.000134 0.000601 9 H -0.000004 -0.000194 -0.000095 10 H 0.000088 -0.000029 -0.000172 11 H 0.000706 0.000028 -0.000106 12 F 0.000943 -0.001216 0.000797 13 C 0.393686 -0.000947 0.006525 14 C -0.036027 0.004198 -0.009435 15 H 0.007567 -0.000063 0.002346 16 H -0.008069 -0.000002 -0.000076 17 H -0.004858 -0.000017 0.000159 18 H -0.031963 0.000081 0.000766 19 H 0.571503 -0.000090 -0.000059 20 H -0.000090 0.559453 -0.031282 21 H -0.000059 -0.031282 0.581003 Mulliken charges: 1 1 C -0.637388 2 Si 1.632282 3 C -0.722783 4 C -0.138027 5 C -0.215917 6 H 0.100823 7 H 0.113299 8 H 0.104888 9 H 0.100784 10 H 0.133125 11 H 0.113681 12 F -0.507648 13 C -0.527835 14 C -0.397020 15 H 0.116898 16 H 0.121946 17 H 0.120156 18 H 0.125616 19 H 0.127873 20 H 0.119032 21 H 0.116214 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402142 2 Si 1.632282 3 C -0.475977 4 C 0.067646 5 C -0.001795 12 F -0.507648 13 C -0.274346 14 C -0.038019 APT charges: 1 1 C -0.291262 2 Si 1.590907 3 C -0.290435 4 C 0.115971 5 C 0.116855 6 H -0.057561 7 H -0.039677 8 H -0.043208 9 H -0.053888 10 H -0.016230 11 H -0.003287 12 F -0.713609 13 C -0.274526 14 C 0.085227 15 H -0.014814 16 H -0.032724 17 H -0.015112 18 H -0.021503 19 H -0.022478 20 H -0.010475 21 H -0.008171 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309908 2 Si 1.590907 3 C -0.309952 4 C 0.018876 5 C 0.019617 12 F -0.713609 13 C -0.318508 14 C 0.022577 Electronic spatial extent (au): = 1261.1926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1632 Y= -1.8922 Z= 0.2201 Tot= 1.9119 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2157 YY= -63.3200 ZZ= -57.1706 XY= 0.9072 XZ= -0.1732 YZ= 0.5835 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6864 YY= -4.4179 ZZ= 1.7315 XY= 0.9072 XZ= -0.1732 YZ= 0.5835 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7719 YYY= 2.6044 ZZZ= -1.9573 XYY= 1.7888 XXY= 7.0767 XXZ= -1.6315 XZZ= -2.3228 YZZ= 6.5809 YYZ= 1.9295 XYZ= -1.0181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.6764 YYYY= -477.0923 ZZZZ= -333.1551 XXXY= -3.0814 XXXZ= -3.1017 YYYX= -1.4259 YYYZ= 0.2341 ZZZX= 0.9972 ZZZY= -3.3303 XXYY= -232.4451 XXZZ= -211.0719 YYZZ= -123.8487 XXYZ= -2.4124 YYXZ= 1.2657 ZZXY= -1.3286 N-N= 4.865844690545D+02 E-N=-2.449471920400D+03 KE= 6.240377909553D+02 Exact polarizability: 102.715 -1.182 85.437 0.209 0.955 86.918 Approx polarizability: 131.113 -1.756 123.898 0.040 -0.092 124.102 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 -0.000123569 -0.000178938 0.000022676 2 14 0.000334769 0.000293473 -0.000083500 3 6 -0.000299319 -0.000019655 0.000178504 4 6 0.000020905 0.000041253 -0.000148420 5 6 0.000129526 0.000233375 0.000012687 6 1 -0.000020824 0.000002133 0.000017511 7 1 0.000076323 -0.000033409 -0.000049539 8 1 -0.000084523 0.000018091 -0.000106292 9 1 0.000090455 -0.000018710 0.000126900 10 1 0.000074562 -0.000063184 0.000011122 11 1 0.000036147 -0.000002341 -0.000030696 12 9 0.000028546 -0.000061638 0.000012470 13 6 -0.001825689 -0.001030591 0.000136122 14 6 0.001071676 -0.000025481 -0.000017830 15 1 -0.000171932 -0.000096911 0.000078094 16 1 0.000023688 0.000290706 -0.000023347 17 1 -0.000173120 -0.000104596 -0.000058166 18 1 0.000407367 0.000368596 0.000016130 19 1 0.000415011 0.000372222 -0.000096572 20 1 0.000052028 -0.000005820 -0.000019062 21 1 -0.000062026 0.000021426 0.000021210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825689 RMS 0.000331157 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 486.5736892242 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000071 0.000083 -0.000012 Rot= 1.000000 0.000004 0.000007 0.000032 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) = -626.034452379 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 0.62822792D+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= 6.63D+01 1.74D+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= 4.46D+00 2.77D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.63D-07 5.16D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.81D-10 1.46D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-13 5.21D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.72 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 -- -66.10959 -24.64789 -10.17170 -10.17085 -10.17077 Alpha occ. eigenvalues -- -10.16107 -10.15275 -10.15250 -5.27955 -3.64035 Alpha occ. eigenvalues -- -3.63683 -3.63615 -1.16484 -0.80764 -0.76298 Alpha occ. eigenvalues -- -0.71195 -0.65124 -0.62401 -0.57000 -0.51303 Alpha occ. eigenvalues -- -0.47211 -0.46856 -0.45098 -0.43848 -0.43134 Alpha occ. eigenvalues -- -0.42223 -0.41157 -0.37858 -0.37663 -0.36807 Alpha occ. eigenvalues -- -0.35949 -0.35469 -0.34019 -0.33044 -0.28838 Alpha occ. eigenvalues -- -0.28350 Alpha virt. eigenvalues -- -0.00840 0.00790 0.01413 0.01734 0.02561 Alpha virt. eigenvalues -- 0.03856 0.04260 0.04940 0.05360 0.05668 Alpha virt. eigenvalues -- 0.06891 0.07182 0.07510 0.08865 0.09006 Alpha virt. eigenvalues -- 0.09892 0.10219 0.10451 0.10900 0.12187 Alpha virt. eigenvalues -- 0.12252 0.12921 0.13107 0.13627 0.14205 Alpha virt. eigenvalues -- 0.14390 0.14949 0.15250 0.16148 0.17421 Alpha virt. eigenvalues -- 0.17566 0.18216 0.19574 0.20342 0.20776 Alpha virt. eigenvalues -- 0.21178 0.21908 0.22989 0.23779 0.24736 Alpha virt. eigenvalues -- 0.25464 0.26356 0.27778 0.28767 0.29133 Alpha virt. eigenvalues -- 0.29822 0.30375 0.31731 0.33197 0.34114 Alpha virt. eigenvalues -- 0.34232 0.34813 0.35689 0.36648 0.38194 Alpha virt. eigenvalues -- 0.38770 0.39361 0.41732 0.42024 0.43336 Alpha virt. eigenvalues -- 0.44567 0.46489 0.46961 0.47236 0.48653 Alpha virt. eigenvalues -- 0.52107 0.53044 0.53820 0.54477 0.55798 Alpha virt. eigenvalues -- 0.56762 0.57592 0.59120 0.60160 0.61162 Alpha virt. eigenvalues -- 0.62020 0.62519 0.63758 0.64073 0.65526 Alpha virt. eigenvalues -- 0.66369 0.67411 0.67804 0.70156 0.71183 Alpha virt. eigenvalues -- 0.71525 0.72987 0.73721 0.74226 0.74977 Alpha virt. eigenvalues -- 0.75097 0.75287 0.77341 0.78800 0.81016 Alpha virt. eigenvalues -- 0.82275 0.84546 0.87345 0.89123 0.90596 Alpha virt. eigenvalues -- 0.91410 0.93554 0.95357 0.96961 1.01112 Alpha virt. eigenvalues -- 1.02427 1.04585 1.05778 1.07099 1.09987 Alpha virt. eigenvalues -- 1.12160 1.14545 1.17295 1.18918 1.20846 Alpha virt. eigenvalues -- 1.23272 1.23728 1.25494 1.27658 1.29195 Alpha virt. eigenvalues -- 1.30145 1.31283 1.31622 1.34064 1.38578 Alpha virt. eigenvalues -- 1.38840 1.39751 1.39967 1.41707 1.45639 Alpha virt. eigenvalues -- 1.47289 1.48557 1.49177 1.50195 1.52302 Alpha virt. eigenvalues -- 1.58026 1.66618 1.67293 1.69517 1.70819 Alpha virt. eigenvalues -- 1.72838 1.76283 1.79954 1.81807 1.83276 Alpha virt. eigenvalues -- 1.84382 1.85647 1.86243 1.88332 1.89872 Alpha virt. eigenvalues -- 1.92660 1.94722 1.96181 1.99204 2.01759 Alpha virt. eigenvalues -- 2.04397 2.07620 2.09458 2.13604 2.14725 Alpha virt. eigenvalues -- 2.16225 2.17614 2.21167 2.22218 2.23672 Alpha virt. eigenvalues -- 2.25226 2.26053 2.26596 2.28099 2.30213 Alpha virt. eigenvalues -- 2.32120 2.33105 2.35836 2.36264 2.37913 Alpha virt. eigenvalues -- 2.40289 2.41694 2.44578 2.44933 2.46914 Alpha virt. eigenvalues -- 2.52236 2.55806 2.56825 2.61321 2.64035 Alpha virt. eigenvalues -- 2.72515 2.74261 2.74745 2.77045 2.78337 Alpha virt. eigenvalues -- 2.80621 2.81607 2.82763 2.83733 2.85143 Alpha virt. eigenvalues -- 2.86588 2.89661 2.91902 2.99944 3.02757 Alpha virt. eigenvalues -- 3.11840 3.19978 3.21941 3.23103 3.25870 Alpha virt. eigenvalues -- 3.27569 3.28588 3.32034 3.34371 3.38462 Alpha virt. eigenvalues -- 3.38828 3.41032 3.44268 3.45007 3.45803 Alpha virt. eigenvalues -- 3.49049 3.51518 3.53057 3.55026 3.55897 Alpha virt. eigenvalues -- 3.56939 3.59719 3.61079 3.62656 3.63823 Alpha virt. eigenvalues -- 3.64850 3.66570 3.68748 3.74344 3.75849 Alpha virt. eigenvalues -- 3.79426 3.81490 3.86407 3.89831 3.92612 Alpha virt. eigenvalues -- 4.18865 4.19482 4.21306 4.22469 4.23332 Alpha virt. eigenvalues -- 4.27886 4.31321 4.39713 4.41908 4.42522 Alpha virt. eigenvalues -- 4.46258 5.97999 6.39839 6.43012 6.48869 Alpha virt. eigenvalues -- 9.10139 9.10409 9.22885 9.28012 9.46737 Alpha virt. eigenvalues -- 11.54153 11.68267 11.73866 23.84944 23.89997 Alpha virt. eigenvalues -- 23.96667 23.99109 24.01619 24.05148 66.89878 Alpha virt. eigenvalues -- 141.47680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565427 0.298349 0.093012 -0.119790 0.138971 -0.027234 2 Si 0.298349 11.497347 0.259063 -0.067240 -0.130662 -0.003143 3 C 0.093012 0.259063 5.708540 0.046717 -0.023256 0.011726 4 C -0.119790 -0.067240 0.046717 5.392725 0.110213 -0.037399 5 C 0.138971 -0.130662 -0.023256 0.110213 5.464947 0.412124 6 H -0.027234 -0.003143 0.011726 -0.037399 0.412124 0.606410 7 H -0.058281 0.025299 -0.015558 -0.032890 0.417632 -0.039872 8 H -0.000730 0.023626 -0.075928 0.468432 -0.076131 -0.008174 9 H 0.013373 0.002235 -0.017861 0.386545 -0.027543 -0.000990 10 H -0.010126 -0.016168 0.392624 -0.040037 0.015287 -0.000183 11 H -0.005421 -0.024261 0.395191 -0.029572 0.016715 -0.000180 12 F 0.034435 0.308432 0.027568 -0.021051 -0.021115 -0.000085 13 C -0.042855 0.288552 -0.028283 0.030560 -0.034263 -0.001337 14 C -0.020195 -0.044013 -0.017326 0.021179 0.034002 0.000585 15 H -0.002716 0.006555 -0.002714 -0.001679 -0.000399 0.000027 16 H 0.001419 -0.002462 0.000433 0.001071 -0.000652 -0.000002 17 H -0.002158 0.006306 0.000617 -0.004322 0.000624 0.000003 18 H -0.008940 -0.023120 -0.000532 -0.000544 0.000979 -0.000000 19 H 0.001412 -0.008539 -0.013318 -0.000737 -0.000789 0.000011 20 H 0.390928 -0.046050 -0.003234 0.014721 0.005556 -0.001849 21 H 0.397741 0.019514 -0.016234 0.021305 -0.085765 -0.011227 7 8 9 10 11 12 1 C -0.058281 -0.000730 0.013373 -0.010126 -0.005421 0.034435 2 Si 0.025299 0.023626 0.002235 -0.016168 -0.024261 0.308432 3 C -0.015558 -0.075928 -0.017861 0.392624 0.395191 0.027568 4 C -0.032890 0.468432 0.386545 -0.040037 -0.029572 -0.021051 5 C 0.417632 -0.076131 -0.027543 0.015287 0.016715 -0.021115 6 H -0.039872 -0.008174 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592573 0.007943 -0.008216 0.000922 -0.000212 -0.000990 8 H 0.007943 0.600144 -0.039819 0.007433 -0.010811 -0.000141 9 H -0.008216 -0.039819 0.604906 -0.011754 -0.000570 -0.000025 10 H 0.000922 0.007433 -0.011754 0.561599 -0.030186 -0.002456 11 H -0.000212 -0.010811 -0.000570 -0.030186 0.572501 0.000766 12 F -0.000990 -0.000141 -0.000025 -0.002456 0.000766 9.230930 13 C -0.000016 -0.001005 -0.000662 -0.002974 0.007204 -0.063693 14 C -0.000449 -0.000204 -0.000054 0.003365 -0.006223 0.014864 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000120 -0.000050 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000102 -0.000155 17 H 0.000006 0.000146 0.000031 -0.000001 0.000870 -0.000045 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000054 -0.000364 19 H 0.000006 0.000039 -0.000003 0.000087 0.000723 0.001032 20 H -0.009016 -0.000133 -0.000196 -0.000027 0.000028 -0.001226 21 H 0.007812 0.000593 -0.000094 -0.000172 -0.000106 0.000806 13 14 15 16 17 18 1 C -0.042855 -0.020195 -0.002716 0.001419 -0.002158 -0.008940 2 Si 0.288552 -0.044013 0.006555 -0.002462 0.006306 -0.023120 3 C -0.028283 -0.017326 -0.002714 0.000433 0.000617 -0.000532 4 C 0.030560 0.021179 -0.001679 0.001071 -0.004322 -0.000544 5 C -0.034263 0.034002 -0.000399 -0.000652 0.000624 0.000979 6 H -0.001337 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000016 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.001005 -0.000204 -0.000040 -0.000010 0.000146 0.000008 9 H -0.000662 -0.000054 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002974 0.003365 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007204 -0.006223 0.000120 -0.000102 0.000870 -0.000054 12 F -0.063693 0.014864 -0.000050 -0.000155 -0.000045 -0.000364 13 C 5.911472 -0.213815 -0.056862 -0.007940 -0.063168 0.407972 14 C -0.213815 5.462362 0.426888 0.384039 0.430566 -0.037238 15 H -0.056862 0.426888 0.575138 -0.031088 -0.034706 -0.005410 16 H -0.007940 0.384039 -0.031088 0.580371 -0.031329 -0.007541 17 H -0.063168 0.430566 -0.034706 -0.031329 0.573054 0.007627 18 H 0.407972 -0.037238 -0.005410 -0.007541 0.007627 0.571920 19 H 0.393326 -0.035017 0.007472 -0.008130 -0.004722 -0.031679 20 H -0.000845 0.004152 -0.000064 -0.000002 -0.000017 0.000078 21 H 0.006184 -0.009245 0.002329 -0.000079 0.000163 0.000780 19 20 21 1 C 0.001412 0.390928 0.397741 2 Si -0.008539 -0.046050 0.019514 3 C -0.013318 -0.003234 -0.016234 4 C -0.000737 0.014721 0.021305 5 C -0.000789 0.005556 -0.085765 6 H 0.000011 -0.001849 -0.011227 7 H 0.000006 -0.009016 0.007812 8 H 0.000039 -0.000133 0.000593 9 H -0.000003 -0.000196 -0.000094 10 H 0.000087 -0.000027 -0.000172 11 H 0.000723 0.000028 -0.000106 12 F 0.001032 -0.001226 0.000806 13 C 0.393326 -0.000845 0.006184 14 C -0.035017 0.004152 -0.009245 15 H 0.007472 -0.000064 0.002329 16 H -0.008130 -0.000002 -0.000079 17 H -0.004722 -0.000017 0.000163 18 H -0.031679 0.000078 0.000780 19 H 0.570601 -0.000091 -0.000056 20 H -0.000091 0.559701 -0.031320 21 H -0.000056 -0.031320 0.580848 Mulliken charges: 1 1 C -0.636621 2 Si 1.630381 3 C -0.721248 4 C -0.138207 5 C -0.216475 6 H 0.100789 7 H 0.113290 8 H 0.104760 9 H 0.100691 10 H 0.132846 11 H 0.113580 12 F -0.507438 13 C -0.527551 14 C -0.398225 15 H 0.117226 16 H 0.122157 17 H 0.120456 18 H 0.126090 19 H 0.128373 20 H 0.118905 21 H 0.116220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401496 2 Si 1.630381 3 C -0.474823 4 C 0.067245 5 C -0.002396 12 F -0.507438 13 C -0.273088 14 C -0.038386 APT charges: 1 1 C -0.291603 2 Si 1.589181 3 C -0.290982 4 C 0.116030 5 C 0.116837 6 H -0.057735 7 H -0.039619 8 H -0.043326 9 H -0.054031 10 H -0.016415 11 H -0.003342 12 F -0.713629 13 C -0.272215 14 C 0.085180 15 H -0.014035 16 H -0.033542 17 H -0.014327 18 H -0.021338 19 H -0.022368 20 H -0.010614 21 H -0.008107 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310324 2 Si 1.589181 3 C -0.310740 4 C 0.018673 5 C 0.019484 12 F -0.713629 13 C -0.315921 14 C 0.023276 Electronic spatial extent (au): = 1261.1741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1600 Y= -1.8875 Z= 0.2193 Tot= 1.9069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2688 YY= -63.2947 ZZ= -57.1661 XY= 0.9003 XZ= -0.1728 YZ= 0.5831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6410 YY= -4.3848 ZZ= 1.7438 XY= 0.9003 XZ= -0.1728 YZ= 0.5831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4503 YYY= 2.5761 ZZZ= -1.9491 XYY= 1.7271 XXY= 7.1393 XXZ= -1.6460 XZZ= -2.3687 YZZ= 6.5536 YYZ= 1.9270 XYZ= -1.0138 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.8174 YYYY= -476.9615 ZZZZ= -333.1762 XXXY= -3.2625 XXXZ= -3.0775 YYYX= -1.3652 YYYZ= 0.2419 ZZZX= 0.9934 ZZZY= -3.3646 XXYY= -232.4828 XXZZ= -211.0816 YYZZ= -123.7925 XXYZ= -2.4071 YYXZ= 1.2668 ZZXY= -1.2803 N-N= 4.865736892242D+02 E-N=-2.449450613632D+03 KE= 6.240370570239D+02 Exact polarizability: 102.787 -1.176 85.443 0.214 0.956 86.924 Approx polarizability: 131.216 -1.728 123.913 0.049 -0.091 124.106 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 0.000123696 0.000176317 -0.000021288 2 14 -0.000330102 -0.000292500 0.000084998 3 6 0.000299232 0.000022714 -0.000178781 4 6 -0.000020478 -0.000040602 0.000146912 5 6 -0.000129298 -0.000234413 -0.000012860 6 1 0.000020895 -0.000004730 -0.000018721 7 1 -0.000076257 0.000032283 0.000051306 8 1 0.000084627 -0.000017205 0.000102888 9 1 -0.000091151 0.000020955 -0.000128245 10 1 -0.000074958 0.000066793 -0.000009209 11 1 -0.000036216 0.000006530 0.000030026 12 9 -0.000028328 0.000062132 -0.000007472 13 6 0.001804133 0.001050016 -0.000136296 14 6 -0.001070452 0.000017142 0.000016609 15 1 0.000170244 0.000095698 -0.000082466 16 1 -0.000021664 -0.000291899 0.000021191 17 1 0.000171359 0.000107045 0.000056912 18 1 -0.000399276 -0.000377140 -0.000024596 19 1 -0.000406211 -0.000375804 0.000109819 20 1 -0.000051960 0.000001684 0.000021311 21 1 0.000062165 -0.000025017 -0.000022037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804133 RMS 0.000330056 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 486.5870955318 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000130 0.000090 -0.000006 Rot= 1.000000 0.000002 -0.000004 -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) = -626.034452233 A.U. after 7 cycles NFock= 7 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 0.63258730D+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= 6.63D+01 1.75D+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= 4.46D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.17D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.49D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.16D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10956 -24.64785 -10.17173 -10.17084 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15279 -10.15257 -5.27952 -3.64032 Alpha occ. eigenvalues -- -3.63680 -3.63612 -1.16481 -0.80785 -0.76293 Alpha occ. eigenvalues -- -0.71199 -0.65126 -0.62395 -0.57011 -0.51301 Alpha occ. eigenvalues -- -0.47228 -0.46870 -0.45086 -0.43870 -0.43128 Alpha occ. eigenvalues -- -0.42221 -0.41147 -0.37838 -0.37633 -0.36829 Alpha occ. eigenvalues -- -0.35925 -0.35467 -0.34109 -0.33036 -0.28871 Alpha occ. eigenvalues -- -0.28296 Alpha virt. eigenvalues -- -0.00843 0.00794 0.01413 0.01735 0.02569 Alpha virt. eigenvalues -- 0.03858 0.04258 0.04939 0.05364 0.05667 Alpha virt. eigenvalues -- 0.06878 0.07183 0.07510 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09889 0.10225 0.10450 0.10902 0.12183 Alpha virt. eigenvalues -- 0.12253 0.12922 0.13111 0.13631 0.14206 Alpha virt. eigenvalues -- 0.14381 0.14938 0.15248 0.16140 0.17413 Alpha virt. eigenvalues -- 0.17591 0.18218 0.19570 0.20336 0.20785 Alpha virt. eigenvalues -- 0.21179 0.21914 0.22978 0.23763 0.24739 Alpha virt. eigenvalues -- 0.25460 0.26356 0.27801 0.28773 0.29157 Alpha virt. eigenvalues -- 0.29815 0.30369 0.31747 0.33207 0.34119 Alpha virt. eigenvalues -- 0.34234 0.34824 0.35673 0.36652 0.38193 Alpha virt. eigenvalues -- 0.38783 0.39370 0.41729 0.42024 0.43324 Alpha virt. eigenvalues -- 0.44572 0.46479 0.46936 0.47242 0.48653 Alpha virt. eigenvalues -- 0.52145 0.53046 0.53780 0.54469 0.55823 Alpha virt. eigenvalues -- 0.56758 0.57624 0.59132 0.60135 0.61175 Alpha virt. eigenvalues -- 0.62012 0.62487 0.63767 0.64084 0.65536 Alpha virt. eigenvalues -- 0.66381 0.67407 0.67773 0.70196 0.71161 Alpha virt. eigenvalues -- 0.71528 0.72938 0.73697 0.74207 0.74984 Alpha virt. eigenvalues -- 0.75101 0.75288 0.77352 0.78784 0.81020 Alpha virt. eigenvalues -- 0.82276 0.84556 0.87339 0.89138 0.90675 Alpha virt. eigenvalues -- 0.91440 0.93540 0.95373 0.96918 1.01072 Alpha virt. eigenvalues -- 1.02371 1.04636 1.05753 1.07112 1.09970 Alpha virt. eigenvalues -- 1.12164 1.14546 1.17280 1.18965 1.20862 Alpha virt. eigenvalues -- 1.23232 1.23722 1.25511 1.27682 1.29226 Alpha virt. eigenvalues -- 1.30084 1.31254 1.31614 1.34061 1.38526 Alpha virt. eigenvalues -- 1.38850 1.39774 1.40012 1.41715 1.45654 Alpha virt. eigenvalues -- 1.47299 1.48580 1.49171 1.50189 1.52306 Alpha virt. eigenvalues -- 1.58042 1.66646 1.67348 1.69511 1.70843 Alpha virt. eigenvalues -- 1.72890 1.76220 1.79950 1.81906 1.83285 Alpha virt. eigenvalues -- 1.84410 1.85603 1.86249 1.88190 1.89900 Alpha virt. eigenvalues -- 1.92679 1.94747 1.96188 1.99101 2.01926 Alpha virt. eigenvalues -- 2.04327 2.07670 2.09487 2.13590 2.14766 Alpha virt. eigenvalues -- 2.16208 2.17673 2.21103 2.22159 2.23657 Alpha virt. eigenvalues -- 2.25141 2.26020 2.26559 2.28184 2.30190 Alpha virt. eigenvalues -- 2.32139 2.33033 2.35840 2.36208 2.37931 Alpha virt. eigenvalues -- 2.40323 2.41736 2.44510 2.44932 2.46951 Alpha virt. eigenvalues -- 2.52272 2.55845 2.56857 2.61407 2.64131 Alpha virt. eigenvalues -- 2.72548 2.74236 2.74757 2.77042 2.78320 Alpha virt. eigenvalues -- 2.80646 2.81579 2.82846 2.83669 2.85144 Alpha virt. eigenvalues -- 2.86598 2.89645 2.91937 2.99972 3.02712 Alpha virt. eigenvalues -- 3.11865 3.19969 3.21956 3.23053 3.25839 Alpha virt. eigenvalues -- 3.27582 3.28609 3.32011 3.34331 3.38549 Alpha virt. eigenvalues -- 3.38822 3.41043 3.44252 3.45040 3.45836 Alpha virt. eigenvalues -- 3.49065 3.51478 3.53076 3.54998 3.55887 Alpha virt. eigenvalues -- 3.56925 3.59798 3.61033 3.62663 3.63829 Alpha virt. eigenvalues -- 3.64859 3.66592 3.68760 3.74387 3.75783 Alpha virt. eigenvalues -- 3.79355 3.81484 3.86320 3.89821 3.92677 Alpha virt. eigenvalues -- 4.18866 4.19497 4.21278 4.22509 4.23399 Alpha virt. eigenvalues -- 4.27858 4.31257 4.39731 4.41891 4.42491 Alpha virt. eigenvalues -- 4.46563 5.97947 6.39838 6.43012 6.48862 Alpha virt. eigenvalues -- 9.10144 9.10410 9.22886 9.28017 9.46743 Alpha virt. eigenvalues -- 11.54111 11.68285 11.73856 23.84998 23.89971 Alpha virt. eigenvalues -- 23.96701 23.99102 24.01637 24.05220 66.89874 Alpha virt. eigenvalues -- 141.47626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565841 0.298171 0.091907 -0.118380 0.138974 -0.027966 2 Si 0.298171 11.497835 0.258913 -0.068074 -0.130091 -0.003171 3 C 0.091907 0.258913 5.711068 0.046580 -0.023195 0.011669 4 C -0.118380 -0.068074 0.046580 5.393289 0.109355 -0.037127 5 C 0.138974 -0.130091 -0.023195 0.109355 5.464855 0.412682 6 H -0.027966 -0.003171 0.011669 -0.037127 0.412682 0.606291 7 H -0.058254 0.025339 -0.015354 -0.033469 0.417610 -0.039811 8 H -0.000628 0.023747 -0.075506 0.468225 -0.076728 -0.008208 9 H 0.013293 0.002203 -0.018859 0.387024 -0.027093 -0.000996 10 H -0.010026 -0.016419 0.392820 -0.040088 0.015364 -0.000183 11 H -0.005400 -0.024349 0.394645 -0.029038 0.016661 -0.000178 12 F 0.034426 0.308561 0.027137 -0.020792 -0.021119 -0.000085 13 C -0.042761 0.287473 -0.027427 0.029726 -0.034194 -0.001351 14 C -0.020012 -0.043635 -0.017612 0.021675 0.033744 0.000584 15 H -0.002743 0.006642 -0.002688 -0.001682 -0.000404 0.000027 16 H 0.001408 -0.002509 0.000438 0.001052 -0.000645 -0.000002 17 H -0.002141 0.006464 0.000533 -0.004284 0.000591 0.000003 18 H -0.008970 -0.022820 -0.000550 -0.000532 0.000964 -0.000000 19 H 0.001412 -0.008360 -0.013277 -0.000742 -0.000763 0.000011 20 H 0.390918 -0.046085 -0.003099 0.014527 0.005829 -0.001853 21 H 0.397596 0.019331 -0.016149 0.021245 -0.085652 -0.011266 7 8 9 10 11 12 1 C -0.058254 -0.000628 0.013293 -0.010026 -0.005400 0.034426 2 Si 0.025339 0.023747 0.002203 -0.016419 -0.024349 0.308561 3 C -0.015354 -0.075506 -0.018859 0.392820 0.394645 0.027137 4 C -0.033469 0.468225 0.387024 -0.040088 -0.029038 -0.020792 5 C 0.417610 -0.076728 -0.027093 0.015364 0.016661 -0.021119 6 H -0.039811 -0.008208 -0.000996 -0.000183 -0.000178 -0.000085 7 H 0.592737 0.008010 -0.008219 0.000926 -0.000213 -0.000998 8 H 0.008010 0.600089 -0.039770 0.007375 -0.010727 -0.000139 9 H -0.008219 -0.039770 0.604861 -0.011769 -0.000574 -0.000026 10 H 0.000926 0.007375 -0.011769 0.561019 -0.030083 -0.002377 11 H -0.000213 -0.010727 -0.000574 -0.030083 0.572223 0.000758 12 F -0.000998 -0.000139 -0.000026 -0.002377 0.000758 9.230730 13 C 0.000000 -0.000970 -0.000648 -0.003073 0.007348 -0.063515 14 C -0.000453 -0.000252 -0.000060 0.003406 -0.006285 0.014872 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000145 0.000031 -0.000001 0.000881 -0.000047 18 H 0.000010 0.000008 0.000009 -0.000051 -0.000055 -0.000395 19 H 0.000005 0.000038 -0.000004 0.000089 0.000717 0.000996 20 H -0.008977 -0.000135 -0.000192 -0.000030 0.000027 -0.001207 21 H 0.007819 0.000606 -0.000095 -0.000174 -0.000107 0.000801 13 14 15 16 17 18 1 C -0.042761 -0.020012 -0.002743 0.001408 -0.002141 -0.008970 2 Si 0.287473 -0.043635 0.006642 -0.002509 0.006464 -0.022820 3 C -0.027427 -0.017612 -0.002688 0.000438 0.000533 -0.000550 4 C 0.029726 0.021675 -0.001682 0.001052 -0.004284 -0.000532 5 C -0.034194 0.033744 -0.000404 -0.000645 0.000591 0.000964 6 H -0.001351 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000000 -0.000453 0.000005 0.000000 0.000007 0.000010 8 H -0.000970 -0.000252 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000648 -0.000060 -0.000002 -0.000001 0.000031 0.000009 10 H -0.003073 0.003406 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007348 -0.006285 0.000118 -0.000101 0.000881 -0.000055 12 F -0.063515 0.014872 -0.000052 -0.000153 -0.000047 -0.000395 13 C 5.911389 -0.213354 -0.056962 -0.007624 -0.063179 0.408174 14 C -0.213354 5.461913 0.426798 0.384149 0.430396 -0.037721 15 H -0.056962 0.426798 0.575508 -0.031044 -0.034834 -0.005467 16 H -0.007624 0.384149 -0.031044 0.579946 -0.031278 -0.007513 17 H -0.063179 0.430396 -0.034834 -0.031278 0.573375 0.007665 18 H 0.408174 -0.037721 -0.005467 -0.007513 0.007665 0.572317 19 H 0.393390 -0.035385 0.007516 -0.008106 -0.004784 -0.031814 20 H -0.000915 0.004174 -0.000064 -0.000002 -0.000017 0.000082 21 H 0.006318 -0.009305 0.002342 -0.000077 0.000161 0.000778 19 20 21 1 C 0.001412 0.390918 0.397596 2 Si -0.008360 -0.046085 0.019331 3 C -0.013277 -0.003099 -0.016149 4 C -0.000742 0.014527 0.021245 5 C -0.000763 0.005829 -0.085652 6 H 0.000011 -0.001853 -0.011266 7 H 0.000005 -0.008977 0.007819 8 H 0.000038 -0.000135 0.000606 9 H -0.000004 -0.000192 -0.000095 10 H 0.000089 -0.000030 -0.000174 11 H 0.000717 0.000027 -0.000107 12 F 0.000996 -0.001207 0.000801 13 C 0.393390 -0.000915 0.006318 14 C -0.035385 0.004174 -0.009305 15 H 0.007516 -0.000064 0.002342 16 H -0.008106 -0.000002 -0.000077 17 H -0.004784 -0.000017 0.000161 18 H -0.031814 0.000082 0.000778 19 H 0.571061 -0.000091 -0.000058 20 H -0.000091 0.559224 -0.031250 21 H -0.000058 -0.031250 0.580831 Mulliken charges: 1 1 C -0.636664 2 Si 1.630835 3 C -0.721994 4 C -0.138491 5 C -0.216743 6 H 0.100931 7 H 0.113279 8 H 0.104871 9 H 0.100887 10 H 0.133301 11 H 0.113732 12 F -0.507375 13 C -0.527846 14 C -0.397638 15 H 0.117056 16 H 0.122069 17 H 0.120315 18 H 0.125884 19 H 0.128148 20 H 0.119137 21 H 0.116307 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401220 2 Si 1.630835 3 C -0.474962 4 C 0.067267 5 C -0.002533 12 F -0.507375 13 C -0.273814 14 C -0.038198 APT charges: 1 1 C -0.291021 2 Si 1.588754 3 C -0.290217 4 C 0.115965 5 C 0.116835 6 H -0.057485 7 H -0.039615 8 H -0.043174 9 H -0.053790 10 H -0.016385 11 H -0.003228 12 F -0.713671 13 C -0.273340 14 C 0.085216 15 H -0.014376 16 H -0.033195 17 H -0.014648 18 H -0.021475 19 H -0.022463 20 H -0.010458 21 H -0.008231 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309709 2 Si 1.588754 3 C -0.309830 4 C 0.019001 5 C 0.019736 12 F -0.713671 13 C -0.317277 14 C 0.022997 Electronic spatial extent (au): = 1261.1143 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1644 Y= -1.8869 Z= 0.2195 Tot= 1.9067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2645 YY= -63.3028 ZZ= -57.1634 XY= 0.9050 XZ= -0.1740 YZ= 0.5794 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6457 YY= -4.3925 ZZ= 1.7468 XY= 0.9050 XZ= -0.1740 YZ= 0.5794 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6327 YYY= 2.5898 ZZZ= -1.9530 XYY= 1.7509 XXY= 7.1235 XXZ= -1.6464 XZZ= -2.3427 YZZ= 6.5696 YYZ= 1.9329 XYZ= -1.0225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.5206 YYYY= -476.9753 ZZZZ= -333.2869 XXXY= -3.1087 XXXZ= -3.0797 YYYX= -1.3964 YYYZ= 0.2475 ZZZX= 1.0125 ZZZY= -3.3293 XXYY= -232.4753 XXZZ= -211.0187 YYZZ= -123.8034 XXYZ= -2.4037 YYXZ= 1.2595 ZZXY= -1.3370 N-N= 4.865870955318D+02 E-N=-2.449477885243D+03 KE= 6.240384135018D+02 Exact polarizability: 102.748 -1.181 85.435 0.203 0.945 86.951 Approx polarizability: 131.159 -1.751 123.903 0.026 -0.117 124.169 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 -0.000777863 0.000238014 -0.000548266 2 14 0.000196635 -0.000308880 -0.000001604 3 6 -0.000892747 0.000460454 0.000624597 4 6 -0.000181042 -0.000497980 -0.000738781 5 6 0.000395043 0.000624950 0.000627683 6 1 0.000213767 -0.000197563 -0.000358288 7 1 0.000010681 0.000098014 0.000164019 8 1 -0.000164969 -0.000030598 -0.000270626 9 1 0.000342159 -0.000064383 0.000489286 10 1 0.000227040 -0.000226630 -0.000055604 11 1 0.000234319 -0.000116281 -0.000051127 12 9 -0.000015559 0.000102025 -0.000008013 13 6 0.000260087 0.000204715 -0.000028042 14 6 -0.000170700 0.000000339 0.000024045 15 1 0.000027412 0.000014398 -0.000012526 16 1 -0.000004138 -0.000045308 -0.000002593 17 1 0.000025021 0.000024625 0.000003590 18 1 -0.000081685 -0.000083837 0.000004284 19 1 -0.000069862 -0.000064531 0.000014850 20 1 0.000271821 -0.000121745 0.000044067 21 1 0.000154578 -0.000009796 0.000079050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892747 RMS 0.000294137 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 486.5710296145 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000130 -0.000090 0.000006 Rot= 1.000000 -0.000002 0.000004 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) = -626.034452243 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 0.62678087D+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= 6.63D+01 1.75D+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= 4.46D+00 2.50D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 4.99D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.41D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.18D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10972 -24.64779 -10.17174 -10.17088 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15277 -10.15254 -5.27969 -3.64050 Alpha occ. eigenvalues -- -3.63697 -3.63630 -1.16470 -0.80754 -0.76291 Alpha occ. eigenvalues -- -0.71198 -0.65124 -0.62392 -0.56996 -0.51312 Alpha occ. eigenvalues -- -0.47204 -0.46850 -0.45084 -0.43868 -0.43136 Alpha occ. eigenvalues -- -0.42211 -0.41158 -0.37850 -0.37616 -0.36795 Alpha occ. eigenvalues -- -0.35918 -0.35476 -0.33968 -0.33051 -0.28919 Alpha occ. eigenvalues -- -0.28398 Alpha virt. eigenvalues -- -0.00842 0.00787 0.01416 0.01736 0.02548 Alpha virt. eigenvalues -- 0.03853 0.04260 0.04938 0.05358 0.05668 Alpha virt. eigenvalues -- 0.06871 0.07179 0.07507 0.08868 0.09006 Alpha virt. eigenvalues -- 0.09895 0.10220 0.10443 0.10893 0.12180 Alpha virt. eigenvalues -- 0.12246 0.12928 0.13100 0.13628 0.14213 Alpha virt. eigenvalues -- 0.14400 0.14943 0.15262 0.16151 0.17434 Alpha virt. eigenvalues -- 0.17602 0.18212 0.19560 0.20333 0.20771 Alpha virt. eigenvalues -- 0.21186 0.21917 0.22981 0.23768 0.24736 Alpha virt. eigenvalues -- 0.25466 0.26353 0.27755 0.28757 0.29162 Alpha virt. eigenvalues -- 0.29831 0.30384 0.31736 0.33204 0.34108 Alpha virt. eigenvalues -- 0.34244 0.34815 0.35658 0.36667 0.38201 Alpha virt. eigenvalues -- 0.38768 0.39361 0.41735 0.42022 0.43349 Alpha virt. eigenvalues -- 0.44561 0.46490 0.46968 0.47242 0.48670 Alpha virt. eigenvalues -- 0.52093 0.53034 0.53823 0.54478 0.55782 Alpha virt. eigenvalues -- 0.56761 0.57582 0.59140 0.60186 0.61159 Alpha virt. eigenvalues -- 0.62019 0.62503 0.63763 0.64055 0.65550 Alpha virt. eigenvalues -- 0.66361 0.67385 0.67783 0.70177 0.71194 Alpha virt. eigenvalues -- 0.71519 0.72989 0.73693 0.74223 0.74946 Alpha virt. eigenvalues -- 0.75102 0.75319 0.77351 0.78802 0.81020 Alpha virt. eigenvalues -- 0.82257 0.84561 0.87348 0.89110 0.90735 Alpha virt. eigenvalues -- 0.91348 0.93644 0.95319 0.96995 1.01181 Alpha virt. eigenvalues -- 1.02419 1.04512 1.05685 1.07045 1.09995 Alpha virt. eigenvalues -- 1.12075 1.14528 1.17287 1.18952 1.20851 Alpha virt. eigenvalues -- 1.23278 1.23719 1.25506 1.27666 1.29228 Alpha virt. eigenvalues -- 1.30126 1.31258 1.31627 1.34044 1.38641 Alpha virt. eigenvalues -- 1.38815 1.39708 1.39961 1.41726 1.45625 Alpha virt. eigenvalues -- 1.47311 1.48575 1.49208 1.50208 1.52299 Alpha virt. eigenvalues -- 1.58018 1.66676 1.67285 1.69522 1.70869 Alpha virt. eigenvalues -- 1.72905 1.76203 1.79925 1.81775 1.83375 Alpha virt. eigenvalues -- 1.84391 1.85674 1.86228 1.88418 1.89825 Alpha virt. eigenvalues -- 1.92574 1.94754 1.96225 1.98920 2.01623 Alpha virt. eigenvalues -- 2.04100 2.07604 2.09430 2.13552 2.14758 Alpha virt. eigenvalues -- 2.16238 2.17680 2.21162 2.22262 2.23661 Alpha virt. eigenvalues -- 2.25270 2.26087 2.26538 2.28075 2.30207 Alpha virt. eigenvalues -- 2.32143 2.33036 2.35850 2.36216 2.37934 Alpha virt. eigenvalues -- 2.40389 2.41719 2.44520 2.44945 2.46973 Alpha virt. eigenvalues -- 2.52223 2.55795 2.56847 2.61309 2.64114 Alpha virt. eigenvalues -- 2.72544 2.74233 2.74767 2.77009 2.78309 Alpha virt. eigenvalues -- 2.80558 2.81592 2.82694 2.83665 2.85114 Alpha virt. eigenvalues -- 2.86557 2.89632 2.91876 2.99926 3.02781 Alpha virt. eigenvalues -- 3.11969 3.20023 3.22014 3.23102 3.25838 Alpha virt. eigenvalues -- 3.27564 3.28658 3.32021 3.34423 3.38667 Alpha virt. eigenvalues -- 3.38845 3.41044 3.44272 3.45006 3.45781 Alpha virt. eigenvalues -- 3.49188 3.51620 3.53045 3.55063 3.55878 Alpha virt. eigenvalues -- 3.56979 3.59676 3.61119 3.62673 3.63857 Alpha virt. eigenvalues -- 3.64862 3.66613 3.68746 3.74331 3.75911 Alpha virt. eigenvalues -- 3.79506 3.81489 3.86282 3.89833 3.92583 Alpha virt. eigenvalues -- 4.18862 4.19504 4.21246 4.22524 4.23427 Alpha virt. eigenvalues -- 4.27913 4.31359 4.39585 4.41736 4.42377 Alpha virt. eigenvalues -- 4.46043 5.98080 6.39855 6.43019 6.48878 Alpha virt. eigenvalues -- 9.10153 9.10418 9.22917 9.28046 9.46724 Alpha virt. eigenvalues -- 11.54181 11.68322 11.73882 23.84900 23.89956 Alpha virt. eigenvalues -- 23.96641 23.99111 24.01635 24.05086 66.89890 Alpha virt. eigenvalues -- 141.47789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565663 0.297902 0.094257 -0.120890 0.139454 -0.026471 2 Si 0.297902 11.494817 0.258409 -0.066416 -0.130632 -0.003128 3 C 0.094257 0.258409 5.709339 0.046071 -0.023637 0.011803 4 C -0.120890 -0.066416 0.046071 5.392827 0.110670 -0.037659 5 C 0.139454 -0.130632 -0.023637 0.110670 5.464128 0.411601 6 H -0.026471 -0.003128 0.011803 -0.037659 0.411601 0.606426 7 H -0.058632 0.025278 -0.015749 -0.032398 0.417827 -0.039902 8 H -0.000925 0.023480 -0.076151 0.468595 -0.075567 -0.008160 9 H 0.013454 0.002196 -0.017148 0.386186 -0.027830 -0.000984 10 H -0.010225 -0.015974 0.392505 -0.040003 0.015279 -0.000184 11 H -0.005425 -0.024194 0.395110 -0.029709 0.016733 -0.000182 12 F 0.034470 0.308868 0.027799 -0.021203 -0.021065 -0.000085 13 C -0.042797 0.287327 -0.027973 0.030212 -0.034016 -0.001336 14 C -0.020082 -0.043236 -0.017398 0.021399 0.033683 0.000582 15 H -0.002723 0.006760 -0.002713 -0.001670 -0.000456 0.000026 16 H 0.001405 -0.002555 0.000427 0.001063 -0.000640 -0.000002 17 H -0.002164 0.006460 0.000561 -0.004281 0.000608 0.000003 18 H -0.008880 -0.022804 -0.000574 -0.000514 0.000977 -0.000000 19 H 0.001356 -0.008171 -0.013263 -0.000727 -0.000785 0.000010 20 H 0.391023 -0.045983 -0.003263 0.014778 0.005313 -0.001837 21 H 0.397582 0.019762 -0.016369 0.021426 -0.085991 -0.011209 7 8 9 10 11 12 1 C -0.058632 -0.000925 0.013454 -0.010225 -0.005425 0.034470 2 Si 0.025278 0.023480 0.002196 -0.015974 -0.024194 0.308868 3 C -0.015749 -0.076151 -0.017148 0.392505 0.395110 0.027799 4 C -0.032398 0.468595 0.386186 -0.040003 -0.029709 -0.021203 5 C 0.417827 -0.075567 -0.027830 0.015279 0.016733 -0.021065 6 H -0.039902 -0.008160 -0.000984 -0.000184 -0.000182 -0.000085 7 H 0.592487 0.007891 -0.008200 0.000919 -0.000211 -0.000991 8 H 0.007891 0.600041 -0.039864 0.007452 -0.010857 -0.000142 9 H -0.008200 -0.039864 0.604910 -0.011735 -0.000570 -0.000024 10 H 0.000919 0.007452 -0.011735 0.561779 -0.030224 -0.002493 11 H -0.000211 -0.010857 -0.000570 -0.030224 0.572740 0.000767 12 F -0.000991 -0.000142 -0.000024 -0.002493 0.000767 9.230728 13 C 0.000003 -0.000998 -0.000672 -0.002970 0.007323 -0.063608 14 C -0.000446 -0.000170 -0.000055 0.003385 -0.006304 0.014792 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000006 0.000145 0.000030 0.000000 0.000873 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000399 19 H 0.000005 0.000039 -0.000003 0.000086 0.000712 0.000978 20 H -0.009057 -0.000132 -0.000199 -0.000026 0.000029 -0.001235 21 H 0.007841 0.000587 -0.000095 -0.000170 -0.000105 0.000803 13 14 15 16 17 18 1 C -0.042797 -0.020082 -0.002723 0.001405 -0.002164 -0.008880 2 Si 0.287327 -0.043236 0.006760 -0.002555 0.006460 -0.022804 3 C -0.027973 -0.017398 -0.002713 0.000427 0.000561 -0.000574 4 C 0.030212 0.021399 -0.001670 0.001063 -0.004281 -0.000514 5 C -0.034016 0.033683 -0.000456 -0.000640 0.000608 0.000977 6 H -0.001336 0.000582 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000446 0.000005 0.000000 0.000006 0.000010 8 H -0.000998 -0.000170 -0.000040 -0.000010 0.000145 0.000008 9 H -0.000672 -0.000055 -0.000002 -0.000001 0.000030 0.000008 10 H -0.002970 0.003385 -0.000030 0.000002 0.000000 -0.000050 11 H 0.007323 -0.006304 0.000119 -0.000100 0.000873 -0.000055 12 F -0.063608 0.014792 -0.000052 -0.000152 -0.000047 -0.000399 13 C 5.910146 -0.212649 -0.056925 -0.007525 -0.063351 0.408197 14 C -0.212649 5.461338 0.426684 0.384227 0.430499 -0.037800 15 H -0.056925 0.426684 0.575520 -0.031011 -0.034862 -0.005488 16 H -0.007525 0.384227 -0.031011 0.579781 -0.031260 -0.007505 17 H -0.063351 0.430499 -0.034862 -0.031260 0.573457 0.007680 18 H 0.408197 -0.037800 -0.005488 -0.007505 0.007680 0.572354 19 H 0.393627 -0.035656 0.007523 -0.008092 -0.004795 -0.031825 20 H -0.000876 0.004176 -0.000063 -0.000002 -0.000017 0.000077 21 H 0.006390 -0.009375 0.002333 -0.000077 0.000161 0.000768 19 20 21 1 C 0.001356 0.391023 0.397582 2 Si -0.008171 -0.045983 0.019762 3 C -0.013263 -0.003263 -0.016369 4 C -0.000727 0.014778 0.021426 5 C -0.000785 0.005313 -0.085991 6 H 0.000010 -0.001837 -0.011209 7 H 0.000005 -0.009057 0.007841 8 H 0.000039 -0.000132 0.000587 9 H -0.000003 -0.000199 -0.000095 10 H 0.000086 -0.000026 -0.000170 11 H 0.000712 0.000029 -0.000105 12 F 0.000978 -0.001235 0.000803 13 C 0.393627 -0.000876 0.006390 14 C -0.035656 0.004176 -0.009375 15 H 0.007523 -0.000063 0.002333 16 H -0.008092 -0.000002 -0.000077 17 H -0.004795 -0.000017 0.000161 18 H -0.031825 0.000077 0.000768 19 H 0.571039 -0.000089 -0.000057 20 H -0.000089 0.559932 -0.031353 21 H -0.000057 -0.031353 0.581017 Mulliken charges: 1 1 C -0.637352 2 Si 1.631834 3 C -0.722042 4 C -0.137756 5 C -0.215654 6 H 0.100686 7 H 0.113312 8 H 0.104779 9 H 0.100597 10 H 0.132675 11 H 0.113532 12 F -0.507709 13 C -0.527530 14 C -0.397595 15 H 0.117064 16 H 0.122027 17 H 0.120294 18 H 0.125815 19 H 0.128089 20 H 0.118803 21 H 0.116129 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402420 2 Si 1.631834 3 C -0.475835 4 C 0.067620 5 C -0.001656 12 F -0.507709 13 C -0.273626 14 C -0.038209 APT charges: 1 1 C -0.291850 2 Si 1.591331 3 C -0.291208 4 C 0.116031 5 C 0.116855 6 H -0.057807 7 H -0.039680 8 H -0.043359 9 H -0.054123 10 H -0.016255 11 H -0.003399 12 F -0.713568 13 C -0.273379 14 C 0.085189 15 H -0.014474 16 H -0.033075 17 H -0.014792 18 H -0.021375 19 H -0.022393 20 H -0.010626 21 H -0.008046 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310522 2 Si 1.591331 3 C -0.310861 4 C 0.018549 5 C 0.019368 12 F -0.713568 13 C -0.317146 14 C 0.022849 Electronic spatial extent (au): = 1261.2526 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1588 Y= -1.8927 Z= 0.2198 Tot= 1.9121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2201 YY= -63.3121 ZZ= -57.1733 XY= 0.9023 XZ= -0.1720 YZ= 0.5871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6817 YY= -4.4102 ZZ= 1.7285 XY= 0.9023 XZ= -0.1720 YZ= 0.5871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5917 YYY= 2.5912 ZZZ= -1.9533 XYY= 1.7645 XXY= 7.0940 XXZ= -1.6310 XZZ= -2.3496 YZZ= 6.5650 YYZ= 1.9237 XYZ= -1.0095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.9752 YYYY= -477.0791 ZZZZ= -333.0461 XXXY= -3.2365 XXXZ= -3.0985 YYYX= -1.3943 YYYZ= 0.2282 ZZZX= 0.9780 ZZZY= -3.3656 XXYY= -232.4533 XXZZ= -211.1348 YYZZ= -123.8382 XXYZ= -2.4160 YYXZ= 1.2733 ZZXY= -1.2718 N-N= 4.865710296145D+02 E-N=-2.449444591125D+03 KE= 6.240364458945D+02 Exact polarizability: 102.753 -1.178 85.444 0.220 0.966 86.892 Approx polarizability: 131.168 -1.734 123.907 0.063 -0.066 124.040 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 0.000777032 -0.000239113 0.000555110 2 14 -0.000198192 0.000309779 0.000003596 3 6 0.000891977 -0.000455353 -0.000632475 4 6 0.000189685 0.000491156 0.000728626 5 6 -0.000388185 -0.000626492 -0.000620071 6 1 -0.000217074 0.000198501 0.000352400 7 1 -0.000010505 -0.000098970 -0.000161772 8 1 0.000165764 0.000032023 0.000266260 9 1 -0.000350803 0.000067623 -0.000484193 10 1 -0.000229393 0.000227399 0.000060232 11 1 -0.000233219 0.000122680 0.000053357 12 9 0.000015760 -0.000101390 0.000013005 13 6 -0.000260686 -0.000203794 0.000029291 14 6 0.000170597 -0.000000751 -0.000025895 15 1 -0.000027413 -0.000016298 0.000009872 16 1 0.000004150 0.000045170 0.000000393 17 1 -0.000025178 -0.000023137 -0.000006472 18 1 0.000082099 0.000082016 -0.000002632 19 1 0.000070073 0.000066232 -0.000012771 20 1 -0.000272586 0.000115195 -0.000044770 21 1 -0.000153903 0.000007523 -0.000081093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891977 RMS 0.000293573 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 486.5782691219 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000044 0.000003 0.000005 Rot= 1.000000 -0.000013 -0.000018 -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) = -626.034452173 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.63174117D+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= 6.63D+01 1.74D+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= 4.46D+00 2.73D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.06D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.02D-13 5.40D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 360 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10965 -24.64791 -10.17177 -10.17081 -10.17071 Alpha occ. eigenvalues -- -10.16098 -10.15276 -10.15256 -5.27961 -3.64042 Alpha occ. eigenvalues -- -3.63689 -3.63622 -1.16486 -0.80767 -0.76289 Alpha occ. eigenvalues -- -0.71198 -0.65124 -0.62391 -0.57000 -0.51311 Alpha occ. eigenvalues -- -0.47213 -0.46861 -0.45085 -0.43863 -0.43133 Alpha occ. eigenvalues -- -0.42223 -0.41159 -0.37836 -0.37619 -0.36836 Alpha occ. eigenvalues -- -0.35924 -0.35472 -0.34017 -0.33040 -0.28885 Alpha occ. eigenvalues -- -0.28359 Alpha virt. eigenvalues -- -0.00840 0.00790 0.01414 0.01736 0.02563 Alpha virt. eigenvalues -- 0.03854 0.04257 0.04937 0.05364 0.05667 Alpha virt. eigenvalues -- 0.06880 0.07175 0.07513 0.08866 0.09003 Alpha virt. eigenvalues -- 0.09889 0.10222 0.10447 0.10899 0.12186 Alpha virt. eigenvalues -- 0.12252 0.12922 0.13108 0.13629 0.14209 Alpha virt. eigenvalues -- 0.14387 0.14929 0.15257 0.16149 0.17423 Alpha virt. eigenvalues -- 0.17592 0.18226 0.19575 0.20340 0.20780 Alpha virt. eigenvalues -- 0.21175 0.21916 0.22984 0.23774 0.24734 Alpha virt. eigenvalues -- 0.25470 0.26350 0.27758 0.28767 0.29151 Alpha virt. eigenvalues -- 0.29819 0.30380 0.31739 0.33212 0.34098 Alpha virt. eigenvalues -- 0.34239 0.34821 0.35672 0.36657 0.38201 Alpha virt. eigenvalues -- 0.38772 0.39367 0.41718 0.42007 0.43343 Alpha virt. eigenvalues -- 0.44586 0.46503 0.46941 0.47235 0.48649 Alpha virt. eigenvalues -- 0.52138 0.53049 0.53784 0.54475 0.55802 Alpha virt. eigenvalues -- 0.56758 0.57605 0.59115 0.60182 0.61171 Alpha virt. eigenvalues -- 0.62011 0.62509 0.63769 0.64077 0.65539 Alpha virt. eigenvalues -- 0.66394 0.67393 0.67778 0.70183 0.71184 Alpha virt. eigenvalues -- 0.71535 0.72939 0.73695 0.74219 0.74963 Alpha virt. eigenvalues -- 0.75120 0.75280 0.77344 0.78786 0.81006 Alpha virt. eigenvalues -- 0.82262 0.84535 0.87333 0.89142 0.90686 Alpha virt. eigenvalues -- 0.91394 0.93567 0.95379 0.96952 1.01247 Alpha virt. eigenvalues -- 1.02397 1.04583 1.05689 1.07058 1.09993 Alpha virt. eigenvalues -- 1.12090 1.14541 1.17294 1.18951 1.20852 Alpha virt. eigenvalues -- 1.23261 1.23719 1.25502 1.27694 1.29208 Alpha virt. eigenvalues -- 1.30081 1.31278 1.31609 1.34050 1.38602 Alpha virt. eigenvalues -- 1.38838 1.39702 1.39996 1.41710 1.45644 Alpha virt. eigenvalues -- 1.47302 1.48582 1.49186 1.50197 1.52307 Alpha virt. eigenvalues -- 1.58002 1.66644 1.67345 1.69503 1.70871 Alpha virt. eigenvalues -- 1.72892 1.76218 1.79908 1.81869 1.83205 Alpha virt. eigenvalues -- 1.84503 1.85597 1.86268 1.88318 1.89807 Alpha virt. eigenvalues -- 1.92661 1.94752 1.96209 1.99030 2.01751 Alpha virt. eigenvalues -- 2.04237 2.07629 2.09474 2.13583 2.14756 Alpha virt. eigenvalues -- 2.16189 2.17666 2.21146 2.22206 2.23680 Alpha virt. eigenvalues -- 2.25255 2.26060 2.26540 2.28127 2.30194 Alpha virt. eigenvalues -- 2.32147 2.33044 2.35868 2.36210 2.37929 Alpha virt. eigenvalues -- 2.40341 2.41738 2.44478 2.44937 2.46987 Alpha virt. eigenvalues -- 2.52201 2.55738 2.56836 2.61415 2.64105 Alpha virt. eigenvalues -- 2.72539 2.74195 2.74810 2.77025 2.78295 Alpha virt. eigenvalues -- 2.80608 2.81594 2.82745 2.83719 2.85118 Alpha virt. eigenvalues -- 2.86560 2.89611 2.91928 2.99949 3.02805 Alpha virt. eigenvalues -- 3.11902 3.19930 3.22015 3.23110 3.25832 Alpha virt. eigenvalues -- 3.27595 3.28671 3.31994 3.34388 3.38587 Alpha virt. eigenvalues -- 3.38836 3.41016 3.44229 3.45055 3.45818 Alpha virt. eigenvalues -- 3.49146 3.51570 3.53041 3.55037 3.55816 Alpha virt. eigenvalues -- 3.56986 3.59757 3.61079 3.62695 3.63867 Alpha virt. eigenvalues -- 3.64844 3.66604 3.68741 3.74323 3.75886 Alpha virt. eigenvalues -- 3.79381 3.81550 3.86326 3.89813 3.92632 Alpha virt. eigenvalues -- 4.18867 4.19489 4.21273 4.22510 4.23400 Alpha virt. eigenvalues -- 4.27913 4.31300 4.39659 4.41807 4.42460 Alpha virt. eigenvalues -- 4.46250 5.98023 6.39836 6.43013 6.48860 Alpha virt. eigenvalues -- 9.10143 9.10408 9.22903 9.28034 9.46737 Alpha virt. eigenvalues -- 11.54155 11.68302 11.73896 23.84945 23.89973 Alpha virt. eigenvalues -- 23.96669 23.99106 24.01635 24.05144 66.89873 Alpha virt. eigenvalues -- 141.47717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564652 0.298193 0.092620 -0.119168 0.139730 -0.026771 2 Si 0.298193 11.496299 0.259348 -0.067722 -0.130441 -0.003156 3 C 0.092620 0.259348 5.711502 0.045479 -0.023769 0.011752 4 C -0.119168 -0.067722 0.045479 5.394015 0.109906 -0.037723 5 C 0.139730 -0.130441 -0.023769 0.109906 5.464508 0.412135 6 H -0.026771 -0.003156 0.011752 -0.037723 0.412135 0.606296 7 H -0.058944 0.025392 -0.015435 -0.032852 0.417790 -0.039814 8 H -0.001003 0.023501 -0.075354 0.468226 -0.075879 -0.008209 9 H 0.013363 0.002185 -0.018081 0.386349 -0.027183 -0.000989 10 H -0.010127 -0.016395 0.392610 -0.039794 0.015405 -0.000182 11 H -0.005472 -0.024272 0.394747 -0.029343 0.016789 -0.000183 12 F 0.034462 0.308837 0.027141 -0.020900 -0.021036 -0.000085 13 C -0.042746 0.287646 -0.027693 0.029789 -0.033799 -0.001345 14 C -0.020062 -0.043716 -0.017630 0.021654 0.033653 0.000587 15 H -0.002594 0.006596 -0.002720 -0.001647 -0.000487 0.000026 16 H 0.001404 -0.002499 0.000438 0.001054 -0.000639 -0.000002 17 H -0.002227 0.006492 0.000563 -0.004303 0.000646 0.000003 18 H -0.008976 -0.022820 -0.000501 -0.000564 0.001025 -0.000000 19 H 0.001407 -0.008326 -0.013330 -0.000704 -0.000813 0.000010 20 H 0.391043 -0.045989 -0.003095 0.014497 0.005545 -0.001835 21 H 0.398116 0.019786 -0.016260 0.021408 -0.086630 -0.011240 7 8 9 10 11 12 1 C -0.058944 -0.001003 0.013363 -0.010127 -0.005472 0.034462 2 Si 0.025392 0.023501 0.002185 -0.016395 -0.024272 0.308837 3 C -0.015435 -0.075354 -0.018081 0.392610 0.394747 0.027141 4 C -0.032852 0.468226 0.386349 -0.039794 -0.029343 -0.020900 5 C 0.417790 -0.075879 -0.027183 0.015405 0.016789 -0.021036 6 H -0.039814 -0.008209 -0.000989 -0.000182 -0.000183 -0.000085 7 H 0.592788 0.007938 -0.008181 0.000911 -0.000211 -0.001001 8 H 0.007938 0.599848 -0.039868 0.007351 -0.010762 -0.000139 9 H -0.008181 -0.039868 0.604941 -0.011736 -0.000575 -0.000026 10 H 0.000911 0.007351 -0.011736 0.561109 -0.030140 -0.002393 11 H -0.000211 -0.010762 -0.000575 -0.030140 0.572502 0.000762 12 F -0.001001 -0.000139 -0.000026 -0.002393 0.000762 9.230588 13 C -0.000006 -0.000969 -0.000660 -0.003026 0.007331 -0.063545 14 C -0.000450 -0.000227 -0.000056 0.003404 -0.006273 0.014844 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000001 0.000878 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000052 -0.000054 -0.000394 19 H 0.000006 0.000038 -0.000004 0.000089 0.000715 0.000995 20 H -0.009066 -0.000133 -0.000193 -0.000029 0.000028 -0.001236 21 H 0.007907 0.000601 -0.000095 -0.000172 -0.000104 0.000800 13 14 15 16 17 18 1 C -0.042746 -0.020062 -0.002594 0.001404 -0.002227 -0.008976 2 Si 0.287646 -0.043716 0.006596 -0.002499 0.006492 -0.022820 3 C -0.027693 -0.017630 -0.002720 0.000438 0.000563 -0.000501 4 C 0.029789 0.021654 -0.001647 0.001054 -0.004303 -0.000564 5 C -0.033799 0.033653 -0.000487 -0.000639 0.000646 0.001025 6 H -0.001345 0.000587 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000006 -0.000450 0.000005 0.000000 0.000006 0.000010 8 H -0.000969 -0.000227 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000660 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003026 0.003404 -0.000029 0.000002 -0.000001 -0.000052 11 H 0.007331 -0.006273 0.000119 -0.000101 0.000878 -0.000054 12 F -0.063545 0.014844 -0.000051 -0.000153 -0.000047 -0.000394 13 C 5.909654 -0.212425 -0.057000 -0.007661 -0.063231 0.407995 14 C -0.212425 5.461396 0.426842 0.384128 0.430453 -0.037569 15 H -0.057000 0.426842 0.575396 -0.031038 -0.034806 -0.005460 16 H -0.007661 0.384128 -0.031038 0.580006 -0.031277 -0.007511 17 H -0.063231 0.430453 -0.034806 -0.031277 0.573315 0.007657 18 H 0.407995 -0.037569 -0.005460 -0.007511 0.007657 0.572313 19 H 0.393633 -0.035535 0.007517 -0.008107 -0.004777 -0.031806 20 H -0.000878 0.004160 -0.000064 -0.000002 -0.000017 0.000081 21 H 0.006290 -0.009355 0.002314 -0.000077 0.000165 0.000773 19 20 21 1 C 0.001407 0.391043 0.398116 2 Si -0.008326 -0.045989 0.019786 3 C -0.013330 -0.003095 -0.016260 4 C -0.000704 0.014497 0.021408 5 C -0.000813 0.005545 -0.086630 6 H 0.000010 -0.001835 -0.011240 7 H 0.000006 -0.009066 0.007907 8 H 0.000038 -0.000133 0.000601 9 H -0.000004 -0.000193 -0.000095 10 H 0.000089 -0.000029 -0.000172 11 H 0.000715 0.000028 -0.000104 12 F 0.000995 -0.001236 0.000800 13 C 0.393633 -0.000878 0.006290 14 C -0.035535 0.004160 -0.009355 15 H 0.007517 -0.000064 0.002314 16 H -0.008107 -0.000002 -0.000077 17 H -0.004777 -0.000017 0.000165 18 H -0.031806 0.000081 0.000773 19 H 0.571012 -0.000091 -0.000057 20 H -0.000091 0.559713 -0.031336 21 H -0.000057 -0.031336 0.581095 Mulliken charges: 1 1 C -0.636903 2 Si 1.631062 3 C -0.722333 4 C -0.137657 5 C -0.216456 6 H 0.100727 7 H 0.113206 8 H 0.104935 9 H 0.100772 10 H 0.133198 11 H 0.113618 12 F -0.507426 13 C -0.527354 14 C -0.397822 15 H 0.117124 16 H 0.122045 17 H 0.120331 18 H 0.125838 19 H 0.128126 20 H 0.118898 21 H 0.116070 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401935 2 Si 1.631062 3 C -0.475517 4 C 0.068051 5 C -0.002523 12 F -0.507426 13 C -0.273389 14 C -0.038322 APT charges: 1 1 C -0.291848 2 Si 1.589991 3 C -0.290510 4 C 0.115863 5 C 0.116942 6 H -0.057694 7 H -0.039857 8 H -0.043138 9 H -0.053981 10 H -0.016238 11 H -0.003349 12 F -0.713506 13 C -0.273050 14 C 0.085194 15 H -0.014341 16 H -0.033222 17 H -0.014608 18 H -0.021491 19 H -0.022427 20 H -0.010551 21 H -0.008180 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310579 2 Si 1.589991 3 C -0.310097 4 C 0.018744 5 C 0.019392 12 F -0.713506 13 C -0.316968 14 C 0.023024 Electronic spatial extent (au): = 1261.1912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1597 Y= -1.8887 Z= 0.2207 Tot= 1.9083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2665 YY= -63.2865 ZZ= -57.1673 XY= 0.8888 XZ= -0.1663 YZ= 0.5810 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6403 YY= -4.3797 ZZ= 1.7395 XY= 0.8888 XZ= -0.1663 YZ= 0.5810 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6361 YYY= 2.5770 ZZZ= -1.9519 XYY= 1.7880 XXY= 7.0842 XXZ= -1.6292 XZZ= -2.3408 YZZ= 6.5790 YYZ= 1.9301 XYZ= -1.0240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.5390 YYYY= -477.0363 ZZZZ= -333.1423 XXXY= -3.2443 XXXZ= -3.0438 YYYX= -1.4162 YYYZ= 0.2199 ZZZX= 0.9679 ZZZY= -3.3486 XXYY= -232.4189 XXZZ= -211.0913 YYZZ= -123.8007 XXYZ= -2.4090 YYXZ= 1.2792 ZZXY= -1.2959 N-N= 4.865782691219D+02 E-N=-2.449459455672D+03 KE= 6.240373062636D+02 Exact polarizability: 102.739 -1.195 85.465 0.203 0.960 86.918 Approx polarizability: 131.123 -1.780 123.970 0.029 -0.079 124.095 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 0.000403061 -0.000800294 0.000583736 2 14 -0.000256109 -0.000273178 -0.000202082 3 6 -0.000488832 -0.000306551 0.000275597 4 6 0.000219980 0.000657401 -0.000180397 5 6 0.000336515 0.000439806 -0.000474072 6 1 -0.000258011 0.000192652 0.000378836 7 1 0.000285665 -0.000189166 -0.000297012 8 1 -0.000254534 0.000119094 -0.000251397 9 1 0.000158861 -0.000042415 0.000228756 10 1 0.000300543 -0.000224131 0.000042037 11 1 -0.000097815 0.000125411 -0.000062267 12 9 0.000019309 0.000033374 0.000021401 13 6 0.000385700 0.000228833 -0.000057888 14 6 -0.000202374 0.000048475 0.000087241 15 1 0.000030898 -0.000014401 -0.000023887 16 1 -0.000001088 -0.000068986 -0.000003982 17 1 0.000032408 0.000032147 0.000010863 18 1 -0.000114957 -0.000118711 0.000000965 19 1 -0.000055951 -0.000032599 0.000021901 20 1 0.000057420 0.000042439 -0.000076785 21 1 -0.000500689 0.000150799 -0.000021565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800294 RMS 0.000258411 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 486.5798347896 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000044 -0.000003 -0.000005 Rot= 1.000000 0.000013 0.000018 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) = -626.034452148 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 0.62738091D+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= 6.63D+01 1.75D+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= 4.45D+00 2.39D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.11D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.44D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.25D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10963 -24.64774 -10.17170 -10.17091 -10.17079 Alpha occ. eigenvalues -- -10.16101 -10.15281 -10.15254 -5.27960 -3.64040 Alpha occ. eigenvalues -- -3.63687 -3.63620 -1.16466 -0.80773 -0.76295 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62396 -0.57006 -0.51302 Alpha occ. eigenvalues -- -0.47218 -0.46859 -0.45084 -0.43876 -0.43131 Alpha occ. eigenvalues -- -0.42208 -0.41147 -0.37855 -0.37628 -0.36788 Alpha occ. eigenvalues -- -0.35919 -0.35472 -0.34059 -0.33047 -0.28907 Alpha occ. eigenvalues -- -0.28333 Alpha virt. eigenvalues -- -0.00844 0.00791 0.01415 0.01735 0.02554 Alpha virt. eigenvalues -- 0.03857 0.04260 0.04941 0.05358 0.05668 Alpha virt. eigenvalues -- 0.06869 0.07187 0.07504 0.08871 0.09010 Alpha virt. eigenvalues -- 0.09895 0.10223 0.10445 0.10897 0.12177 Alpha virt. eigenvalues -- 0.12247 0.12928 0.13103 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14395 0.14952 0.15253 0.16142 0.17424 Alpha virt. eigenvalues -- 0.17601 0.18205 0.19555 0.20329 0.20776 Alpha virt. eigenvalues -- 0.21189 0.21915 0.22975 0.23757 0.24744 Alpha virt. eigenvalues -- 0.25456 0.26359 0.27797 0.28763 0.29169 Alpha virt. eigenvalues -- 0.29827 0.30373 0.31744 0.33198 0.34128 Alpha virt. eigenvalues -- 0.34239 0.34818 0.35659 0.36662 0.38194 Alpha virt. eigenvalues -- 0.38779 0.39363 0.41746 0.42038 0.43330 Alpha virt. eigenvalues -- 0.44550 0.46468 0.46960 0.47250 0.48674 Alpha virt. eigenvalues -- 0.52100 0.53030 0.53819 0.54473 0.55803 Alpha virt. eigenvalues -- 0.56760 0.57602 0.59157 0.60139 0.61163 Alpha virt. eigenvalues -- 0.62020 0.62481 0.63761 0.64064 0.65546 Alpha virt. eigenvalues -- 0.66349 0.67398 0.67778 0.70191 0.71171 Alpha virt. eigenvalues -- 0.71513 0.72988 0.73695 0.74209 0.74965 Alpha virt. eigenvalues -- 0.75084 0.75325 0.77359 0.78799 0.81034 Alpha virt. eigenvalues -- 0.82272 0.84582 0.87354 0.89108 0.90722 Alpha virt. eigenvalues -- 0.91395 0.93617 0.95311 0.96962 1.01008 Alpha virt. eigenvalues -- 1.02394 1.04567 1.05746 1.07101 1.09972 Alpha virt. eigenvalues -- 1.12149 1.14532 1.17272 1.18966 1.20860 Alpha virt. eigenvalues -- 1.23250 1.23722 1.25515 1.27654 1.29245 Alpha virt. eigenvalues -- 1.30130 1.31236 1.31629 1.34055 1.38564 Alpha virt. eigenvalues -- 1.38829 1.39778 1.39977 1.41731 1.45634 Alpha virt. eigenvalues -- 1.47308 1.48573 1.49192 1.50200 1.52298 Alpha virt. eigenvalues -- 1.58058 1.66679 1.67288 1.69529 1.70844 Alpha virt. eigenvalues -- 1.72903 1.76203 1.79965 1.81814 1.83448 Alpha virt. eigenvalues -- 1.84305 1.85686 1.86208 1.88291 1.89918 Alpha virt. eigenvalues -- 1.92592 1.94748 1.96204 1.98988 2.01796 Alpha virt. eigenvalues -- 2.04194 2.07648 2.09442 2.13559 2.14769 Alpha virt. eigenvalues -- 2.16257 2.17686 2.21121 2.22210 2.23643 Alpha virt. eigenvalues -- 2.25165 2.26038 2.26553 2.28133 2.30203 Alpha virt. eigenvalues -- 2.32136 2.33024 2.35818 2.36216 2.37936 Alpha virt. eigenvalues -- 2.40368 2.41717 2.44553 2.44939 2.46936 Alpha virt. eigenvalues -- 2.52296 2.55903 2.56870 2.61298 2.64140 Alpha virt. eigenvalues -- 2.72552 2.74260 2.74726 2.77028 2.78336 Alpha virt. eigenvalues -- 2.80595 2.81583 2.82794 2.83615 2.85140 Alpha virt. eigenvalues -- 2.86592 2.89665 2.91886 2.99941 3.02691 Alpha virt. eigenvalues -- 3.11933 3.20063 3.21951 3.23044 3.25851 Alpha virt. eigenvalues -- 3.27551 3.28598 3.32039 3.34365 3.38634 Alpha virt. eigenvalues -- 3.38826 3.41070 3.44293 3.44990 3.45798 Alpha virt. eigenvalues -- 3.49107 3.51525 3.53082 3.55019 3.55951 Alpha virt. eigenvalues -- 3.56921 3.59715 3.61071 3.62643 3.63820 Alpha virt. eigenvalues -- 3.64875 3.66599 3.68766 3.74394 3.75814 Alpha virt. eigenvalues -- 3.79474 3.81428 3.86276 3.89839 3.92630 Alpha virt. eigenvalues -- 4.18862 4.19511 4.21250 4.22523 4.23426 Alpha virt. eigenvalues -- 4.27858 4.31318 4.39658 4.41824 4.42417 Alpha virt. eigenvalues -- 4.46345 5.98004 6.39857 6.43019 6.48880 Alpha virt. eigenvalues -- 9.10155 9.10420 9.22900 9.28029 9.46730 Alpha virt. eigenvalues -- 11.54137 11.68305 11.73843 23.84953 23.89955 Alpha virt. eigenvalues -- 23.96673 23.99106 24.01637 24.05164 66.89891 Alpha virt. eigenvalues -- 141.47697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566898 0.297869 0.093545 -0.120099 0.138677 -0.027671 2 Si 0.297869 11.496352 0.257970 -0.066769 -0.130281 -0.003142 3 C 0.093545 0.257970 5.708898 0.047184 -0.023069 0.011717 4 C -0.120099 -0.066769 0.047184 5.392046 0.110157 -0.037059 5 C 0.138677 -0.130281 -0.023069 0.110157 5.464463 0.412150 6 H -0.027671 -0.003142 0.011717 -0.037059 0.412150 0.606421 7 H -0.057940 0.025229 -0.015667 -0.033019 0.417635 -0.039897 8 H -0.000551 0.023731 -0.076305 0.468588 -0.076419 -0.008159 9 H 0.013382 0.002213 -0.017923 0.386872 -0.027741 -0.000991 10 H -0.010123 -0.015994 0.392711 -0.040301 0.015239 -0.000184 11 H -0.005352 -0.024276 0.395008 -0.029396 0.016601 -0.000178 12 F 0.034435 0.308592 0.027796 -0.021095 -0.021150 -0.000086 13 C -0.042811 0.287158 -0.027709 0.030146 -0.034404 -0.001342 14 C -0.020031 -0.043154 -0.017377 0.021418 0.033773 0.000579 15 H -0.002872 0.006807 -0.002681 -0.001705 -0.000373 0.000027 16 H 0.001409 -0.002565 0.000427 0.001062 -0.000646 -0.000002 17 H -0.002078 0.006431 0.000531 -0.004263 0.000553 0.000003 18 H -0.008873 -0.022806 -0.000623 -0.000482 0.000915 -0.000000 19 H 0.001360 -0.008204 -0.013209 -0.000766 -0.000735 0.000011 20 H 0.390901 -0.046079 -0.003265 0.014805 0.005599 -0.001854 21 H 0.397053 0.019307 -0.016258 0.021263 -0.085015 -0.011234 7 8 9 10 11 12 1 C -0.057940 -0.000551 0.013382 -0.010123 -0.005352 0.034435 2 Si 0.025229 0.023731 0.002213 -0.015994 -0.024276 0.308592 3 C -0.015667 -0.076305 -0.017923 0.392711 0.395008 0.027796 4 C -0.033019 0.468588 0.386872 -0.040301 -0.029396 -0.021095 5 C 0.417635 -0.076419 -0.027741 0.015239 0.016601 -0.021150 6 H -0.039897 -0.008159 -0.000991 -0.000184 -0.000178 -0.000086 7 H 0.592442 0.007963 -0.008238 0.000934 -0.000213 -0.000987 8 H 0.007963 0.600284 -0.039766 0.007476 -0.010823 -0.000142 9 H -0.008238 -0.039766 0.604824 -0.011767 -0.000569 -0.000025 10 H 0.000934 0.007476 -0.011767 0.561695 -0.030165 -0.002476 11 H -0.000213 -0.010823 -0.000569 -0.030165 0.572461 0.000762 12 F -0.000987 -0.000142 -0.000025 -0.002476 0.000762 9.230868 13 C 0.000009 -0.000999 -0.000660 -0.003016 0.007341 -0.063578 14 C -0.000449 -0.000194 -0.000058 0.003387 -0.006316 0.014819 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000118 -0.000053 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000007 0.000145 0.000031 0.000001 0.000875 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000399 19 H 0.000005 0.000038 -0.000004 0.000086 0.000714 0.000979 20 H -0.008968 -0.000133 -0.000197 -0.000027 0.000028 -0.001207 21 H 0.007754 0.000593 -0.000094 -0.000172 -0.000108 0.000803 13 14 15 16 17 18 1 C -0.042811 -0.020031 -0.002872 0.001409 -0.002078 -0.008873 2 Si 0.287158 -0.043154 0.006807 -0.002565 0.006431 -0.022806 3 C -0.027709 -0.017377 -0.002681 0.000427 0.000531 -0.000623 4 C 0.030146 0.021418 -0.001705 0.001062 -0.004263 -0.000482 5 C -0.034404 0.033773 -0.000373 -0.000646 0.000553 0.000915 6 H -0.001342 0.000579 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000009 -0.000449 0.000005 0.000000 0.000007 0.000010 8 H -0.000999 -0.000194 -0.000041 -0.000010 0.000145 0.000008 9 H -0.000660 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003016 0.003387 -0.000030 0.000002 0.000001 -0.000050 11 H 0.007341 -0.006316 0.000118 -0.000100 0.000875 -0.000056 12 F -0.063578 0.014819 -0.000053 -0.000152 -0.000047 -0.000399 13 C 5.911878 -0.213581 -0.056886 -0.007489 -0.063299 0.408376 14 C -0.213581 5.461858 0.426639 0.384248 0.430443 -0.037951 15 H -0.056886 0.426639 0.575631 -0.031017 -0.034890 -0.005495 16 H -0.007489 0.384248 -0.031017 0.579721 -0.031261 -0.007507 17 H -0.063299 0.430443 -0.034890 -0.031261 0.573516 0.007688 18 H 0.408376 -0.037951 -0.005495 -0.007507 0.007688 0.572359 19 H 0.393385 -0.035507 0.007521 -0.008091 -0.004802 -0.031833 20 H -0.000914 0.004190 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006419 -0.009326 0.002361 -0.000077 0.000157 0.000773 19 20 21 1 C 0.001360 0.390901 0.397053 2 Si -0.008204 -0.046079 0.019307 3 C -0.013209 -0.003265 -0.016258 4 C -0.000766 0.014805 0.021263 5 C -0.000735 0.005599 -0.085015 6 H 0.000011 -0.001854 -0.011234 7 H 0.000005 -0.008968 0.007754 8 H 0.000038 -0.000133 0.000593 9 H -0.000004 -0.000197 -0.000094 10 H 0.000086 -0.000027 -0.000172 11 H 0.000714 0.000028 -0.000108 12 F 0.000979 -0.001207 0.000803 13 C 0.393385 -0.000914 0.006419 14 C -0.035507 0.004190 -0.009326 15 H 0.007521 -0.000063 0.002361 16 H -0.008091 -0.000002 -0.000077 17 H -0.004802 -0.000017 0.000157 18 H -0.031833 0.000079 0.000773 19 H 0.571088 -0.000090 -0.000059 20 H -0.000090 0.559439 -0.031267 21 H -0.000059 -0.031267 0.580756 Mulliken charges: 1 1 C -0.637128 2 Si 1.631611 3 C -0.721699 4 C -0.138587 5 C -0.215931 6 H 0.100891 7 H 0.113385 8 H 0.104717 9 H 0.100707 10 H 0.132774 11 H 0.113643 12 F -0.507658 13 C -0.528024 14 C -0.397411 15 H 0.116998 16 H 0.122050 17 H 0.120278 18 H 0.125861 19 H 0.128111 20 H 0.119042 21 H 0.116371 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401715 2 Si 1.631611 3 C -0.475281 4 C 0.066836 5 C -0.001655 12 F -0.507658 13 C -0.274052 14 C -0.038085 APT charges: 1 1 C -0.291022 2 Si 1.590093 3 C -0.290909 4 C 0.116138 5 C 0.116744 6 H -0.057597 7 H -0.039438 8 H -0.043395 9 H -0.053935 10 H -0.016404 11 H -0.003281 12 F -0.713733 13 C -0.273667 14 C 0.085211 15 H -0.014509 16 H -0.033049 17 H -0.014832 18 H -0.021357 19 H -0.022429 20 H -0.010537 21 H -0.008091 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309649 2 Si 1.590093 3 C -0.310594 4 C 0.018808 5 C 0.019709 12 F -0.713733 13 C -0.317454 14 C 0.022821 Electronic spatial extent (au): = 1261.1756 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1635 Y= -1.8909 Z= 0.2186 Tot= 1.9105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2180 YY= -63.3283 ZZ= -57.1694 XY= 0.9184 XZ= -0.1797 YZ= 0.5857 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6873 YY= -4.4231 ZZ= 1.7359 XY= 0.9184 XZ= -0.1797 YZ= 0.5857 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5877 YYY= 2.6039 ZZZ= -1.9546 XYY= 1.7276 XXY= 7.1327 XXZ= -1.6488 XZZ= -2.3514 YZZ= 6.5557 YYZ= 1.9263 XYZ= -1.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.9547 YYYY= -477.0182 ZZZZ= -333.1903 XXXY= -3.1027 XXXZ= -3.1365 YYYX= -1.3750 YYYZ= 0.2564 ZZZX= 1.0226 ZZZY= -3.3456 XXYY= -232.5092 XXZZ= -211.0617 YYZZ= -123.8408 XXYZ= -2.4102 YYXZ= 1.2533 ZZXY= -1.3131 N-N= 4.865798347896D+02 E-N=-2.449462982031D+03 KE= 6.240375480461D+02 Exact polarizability: 102.763 -1.163 85.414 0.220 0.950 86.924 Approx polarizability: 131.205 -1.705 123.841 0.060 -0.105 124.114 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 -0.000408941 0.000791329 -0.000575157 2 14 0.000255624 0.000273386 0.000203012 3 6 0.000489038 0.000313444 -0.000279073 4 6 -0.000219216 -0.000661234 0.000179263 5 6 -0.000326786 -0.000440988 0.000475957 6 1 0.000254950 -0.000190836 -0.000384298 7 1 -0.000286514 0.000184370 0.000299935 8 1 0.000256122 -0.000116224 0.000247524 9 1 -0.000160937 0.000044547 -0.000229348 10 1 -0.000302855 0.000225409 -0.000038709 11 1 0.000098085 -0.000120737 0.000061969 12 9 -0.000019113 -0.000032762 -0.000016408 13 6 -0.000386694 -0.000227677 0.000059552 14 6 0.000202218 -0.000048978 -0.000089056 15 1 -0.000030907 0.000012498 0.000021196 16 1 0.000001177 0.000068844 0.000001762 17 1 -0.000032579 -0.000030667 -0.000013733 18 1 0.000115604 0.000116682 0.000000303 19 1 0.000056112 0.000034337 -0.000019902 20 1 -0.000057617 -0.000047119 0.000078326 21 1 0.000503229 -0.000147624 0.000016886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791329 RMS 0.000258173 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 486.5788709385 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000012 -0.000050 -0.000177 Rot= 1.000000 -0.000028 -0.000046 0.000019 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) = -626.034451160 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 0.62763459D+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= 6.63D+01 1.75D+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= 4.46D+00 2.50D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.09D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.46D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.52D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64780 -10.17167 -10.17092 -10.17076 Alpha occ. eigenvalues -- -10.16101 -10.15290 -10.15244 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16473 -0.80769 -0.76293 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62395 -0.57003 -0.51305 Alpha occ. eigenvalues -- -0.47220 -0.46855 -0.45088 -0.43872 -0.43125 Alpha occ. eigenvalues -- -0.42213 -0.41156 -0.37850 -0.37631 -0.36802 Alpha occ. eigenvalues -- -0.35922 -0.35469 -0.34039 -0.33043 -0.28899 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00843 0.00790 0.01415 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03856 0.04257 0.04940 0.05359 0.05669 Alpha virt. eigenvalues -- 0.06875 0.07183 0.07505 0.08868 0.09010 Alpha virt. eigenvalues -- 0.09893 0.10223 0.10441 0.10898 0.12178 Alpha virt. eigenvalues -- 0.12251 0.12927 0.13108 0.13626 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14946 0.15255 0.16146 0.17429 Alpha virt. eigenvalues -- 0.17592 0.18213 0.19566 0.20334 0.20779 Alpha virt. eigenvalues -- 0.21177 0.21921 0.22977 0.23773 0.24740 Alpha virt. eigenvalues -- 0.25453 0.26353 0.27776 0.28768 0.29157 Alpha virt. eigenvalues -- 0.29828 0.30369 0.31751 0.33215 0.34109 Alpha virt. eigenvalues -- 0.34227 0.34814 0.35660 0.36662 0.38188 Alpha virt. eigenvalues -- 0.38786 0.39365 0.41737 0.42025 0.43333 Alpha virt. eigenvalues -- 0.44562 0.46478 0.46972 0.47249 0.48650 Alpha virt. eigenvalues -- 0.52128 0.53046 0.53790 0.54475 0.55802 Alpha virt. eigenvalues -- 0.56757 0.57607 0.59139 0.60150 0.61173 Alpha virt. eigenvalues -- 0.62013 0.62492 0.63748 0.64072 0.65545 Alpha virt. eigenvalues -- 0.66357 0.67405 0.67787 0.70194 0.71165 Alpha virt. eigenvalues -- 0.71539 0.72921 0.73692 0.74227 0.74974 Alpha virt. eigenvalues -- 0.75093 0.75321 0.77336 0.78804 0.81032 Alpha virt. eigenvalues -- 0.82270 0.84559 0.87344 0.89121 0.90689 Alpha virt. eigenvalues -- 0.91411 0.93612 0.95342 0.96957 1.01067 Alpha virt. eigenvalues -- 1.02400 1.04588 1.05697 1.07111 1.09981 Alpha virt. eigenvalues -- 1.12115 1.14513 1.17287 1.18951 1.20863 Alpha virt. eigenvalues -- 1.23240 1.23721 1.25525 1.27671 1.29219 Alpha virt. eigenvalues -- 1.30142 1.31245 1.31610 1.34043 1.38602 Alpha virt. eigenvalues -- 1.38860 1.39703 1.40016 1.41734 1.45643 Alpha virt. eigenvalues -- 1.47314 1.48585 1.49162 1.50194 1.52294 Alpha virt. eigenvalues -- 1.58035 1.66659 1.67310 1.69526 1.70862 Alpha virt. eigenvalues -- 1.72897 1.76193 1.79932 1.81871 1.83329 Alpha virt. eigenvalues -- 1.84383 1.85667 1.86242 1.88326 1.89859 Alpha virt. eigenvalues -- 1.92620 1.94739 1.96204 1.99018 2.01753 Alpha virt. eigenvalues -- 2.04247 2.07551 2.09441 2.13577 2.14760 Alpha virt. eigenvalues -- 2.16241 2.17677 2.21154 2.22182 2.23658 Alpha virt. eigenvalues -- 2.25230 2.26060 2.26527 2.28133 2.30201 Alpha virt. eigenvalues -- 2.32151 2.33038 2.35821 2.36242 2.37935 Alpha virt. eigenvalues -- 2.40309 2.41711 2.44584 2.44961 2.46915 Alpha virt. eigenvalues -- 2.52338 2.55793 2.56795 2.61351 2.64122 Alpha virt. eigenvalues -- 2.72542 2.74267 2.74754 2.77003 2.78297 Alpha virt. eigenvalues -- 2.80581 2.81590 2.82773 2.83646 2.85126 Alpha virt. eigenvalues -- 2.86590 2.89666 2.91871 2.99960 3.02712 Alpha virt. eigenvalues -- 3.11922 3.20026 3.21966 3.23078 3.25875 Alpha virt. eigenvalues -- 3.27572 3.28600 3.32027 3.34377 3.38594 Alpha virt. eigenvalues -- 3.38834 3.41027 3.44251 3.45050 3.45817 Alpha virt. eigenvalues -- 3.49119 3.51551 3.53048 3.55013 3.55942 Alpha virt. eigenvalues -- 3.56927 3.59722 3.61073 3.62701 3.63791 Alpha virt. eigenvalues -- 3.64832 3.66668 3.68772 3.74359 3.75807 Alpha virt. eigenvalues -- 3.79454 3.81483 3.86287 3.89835 3.92629 Alpha virt. eigenvalues -- 4.18849 4.19523 4.21256 4.22516 4.23412 Alpha virt. eigenvalues -- 4.27867 4.31316 4.39677 4.41851 4.42369 Alpha virt. eigenvalues -- 4.46314 5.98010 6.39849 6.43015 6.48875 Alpha virt. eigenvalues -- 9.10151 9.10418 9.22901 9.28028 9.46733 Alpha virt. eigenvalues -- 11.54150 11.68307 11.73863 23.84950 23.89960 Alpha virt. eigenvalues -- 23.96664 23.99103 24.01639 24.05153 66.89882 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565989 0.297794 0.093051 -0.119222 0.138013 -0.026659 2 Si 0.297794 11.496538 0.258554 -0.068147 -0.129376 -0.003183 3 C 0.093051 0.258554 5.709251 0.048269 -0.023947 0.011856 4 C -0.119222 -0.068147 0.048269 5.390846 0.111416 -0.038011 5 C 0.138013 -0.129376 -0.023947 0.111416 5.463592 0.411947 6 H -0.026659 -0.003183 0.011856 -0.038011 0.411947 0.606568 7 H -0.057926 0.025271 -0.015611 -0.033577 0.417958 -0.039869 8 H -0.000647 0.023735 -0.076227 0.468145 -0.075771 -0.008218 9 H 0.013170 0.002242 -0.018713 0.387027 -0.026867 -0.000991 10 H -0.010115 -0.016132 0.392778 -0.040177 0.015296 -0.000185 11 H -0.005487 -0.024337 0.394832 -0.029094 0.016697 -0.000182 12 F 0.034553 0.308607 0.027438 -0.020839 -0.021326 -0.000085 13 C -0.042510 0.287473 -0.027574 0.029840 -0.034366 -0.001332 14 C -0.020088 -0.043506 -0.017432 0.021529 0.033780 0.000582 15 H -0.002763 0.006693 -0.002685 -0.001678 -0.000430 0.000027 16 H 0.001409 -0.002524 0.000432 0.001058 -0.000646 -0.000002 17 H -0.002152 0.006469 0.000537 -0.004303 0.000623 0.000003 18 H -0.008937 -0.022814 -0.000582 -0.000518 0.000996 -0.000000 19 H 0.001378 -0.008266 -0.013231 -0.000758 -0.000776 0.000010 20 H 0.390947 -0.046016 -0.003154 0.014699 0.005416 -0.001852 21 H 0.397427 0.019506 -0.016232 0.021228 -0.085545 -0.011196 7 8 9 10 11 12 1 C -0.057926 -0.000647 0.013170 -0.010115 -0.005487 0.034553 2 Si 0.025271 0.023735 0.002242 -0.016132 -0.024337 0.308607 3 C -0.015611 -0.076227 -0.018713 0.392778 0.394832 0.027438 4 C -0.033577 0.468145 0.387027 -0.040177 -0.029094 -0.020839 5 C 0.417958 -0.075771 -0.026867 0.015296 0.016697 -0.021326 6 H -0.039869 -0.008218 -0.000991 -0.000185 -0.000182 -0.000085 7 H 0.592537 0.007960 -0.008180 0.000930 -0.000211 -0.000988 8 H 0.007960 0.600240 -0.039811 0.007440 -0.010796 -0.000142 9 H -0.008180 -0.039811 0.604673 -0.011787 -0.000561 -0.000026 10 H 0.000930 0.007440 -0.011787 0.561482 -0.030171 -0.002439 11 H -0.000211 -0.010796 -0.000561 -0.030171 0.572462 0.000757 12 F -0.000988 -0.000142 -0.000026 -0.002439 0.000757 9.230809 13 C 0.000007 -0.000989 -0.000652 -0.003008 0.007348 -0.063547 14 C -0.000451 -0.000209 -0.000061 0.003392 -0.006303 0.014845 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000147 0.000031 -0.000000 0.000876 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000399 19 H 0.000005 0.000039 -0.000004 0.000087 0.000712 0.000988 20 H -0.009015 -0.000135 -0.000194 -0.000028 0.000028 -0.001231 21 H 0.007795 0.000593 -0.000092 -0.000172 -0.000105 0.000805 13 14 15 16 17 18 1 C -0.042510 -0.020088 -0.002763 0.001409 -0.002152 -0.008937 2 Si 0.287473 -0.043506 0.006693 -0.002524 0.006469 -0.022814 3 C -0.027574 -0.017432 -0.002685 0.000432 0.000537 -0.000582 4 C 0.029840 0.021529 -0.001678 0.001058 -0.004303 -0.000518 5 C -0.034366 0.033780 -0.000430 -0.000646 0.000623 0.000996 6 H -0.001332 0.000582 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000007 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000989 -0.000209 -0.000041 -0.000010 0.000147 0.000008 9 H -0.000652 -0.000061 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003008 0.003392 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007348 -0.006303 0.000118 -0.000100 0.000876 -0.000055 12 F -0.063547 0.014845 -0.000052 -0.000153 -0.000047 -0.000399 13 C 5.910790 -0.213092 -0.056900 -0.007582 -0.063284 0.408129 14 C -0.213092 5.461731 0.426683 0.384203 0.430487 -0.037707 15 H -0.056900 0.426683 0.575597 -0.031033 -0.034855 -0.005480 16 H -0.007582 0.384203 -0.031033 0.579840 -0.031263 -0.007509 17 H -0.063284 0.430487 -0.034855 -0.031263 0.573363 0.007670 18 H 0.408129 -0.037707 -0.005480 -0.007509 0.007670 0.572343 19 H 0.393611 -0.035594 0.007522 -0.008098 -0.004789 -0.031821 20 H -0.000906 0.004179 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006310 -0.009324 0.002341 -0.000078 0.000161 0.000774 19 20 21 1 C 0.001378 0.390947 0.397427 2 Si -0.008266 -0.046016 0.019506 3 C -0.013231 -0.003154 -0.016232 4 C -0.000758 0.014699 0.021228 5 C -0.000776 0.005416 -0.085545 6 H 0.000010 -0.001852 -0.011196 7 H 0.000005 -0.009015 0.007795 8 H 0.000039 -0.000135 0.000593 9 H -0.000004 -0.000194 -0.000092 10 H 0.000087 -0.000028 -0.000172 11 H 0.000712 0.000028 -0.000105 12 F 0.000988 -0.001231 0.000805 13 C 0.393611 -0.000906 0.006310 14 C -0.035594 0.004179 -0.009324 15 H 0.007522 -0.000063 0.002341 16 H -0.008098 -0.000002 -0.000078 17 H -0.004789 -0.000017 0.000161 18 H -0.031821 0.000080 0.000774 19 H 0.571008 -0.000090 -0.000058 20 H -0.000090 0.559644 -0.031286 21 H -0.000058 -0.031286 0.580815 Mulliken charges: 1 1 C -0.637225 2 Si 1.631419 3 C -0.721612 4 C -0.137732 5 C -0.216685 6 H 0.100772 7 H 0.113343 8 H 0.104690 9 H 0.100790 10 H 0.132889 11 H 0.113573 12 F -0.507529 13 C -0.527768 14 C -0.397644 15 H 0.117025 16 H 0.122054 17 H 0.120337 18 H 0.125854 19 H 0.128123 20 H 0.118995 21 H 0.116331 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401899 2 Si 1.631419 3 C -0.475151 4 C 0.067748 5 C -0.002570 12 F -0.507529 13 C -0.273790 14 C -0.038228 APT charges: 1 1 C -0.291239 2 Si 1.590084 3 C -0.290924 4 C 0.115992 5 C 0.116892 6 H -0.057699 7 H -0.039442 8 H -0.043513 9 H -0.053923 10 H -0.016596 11 H -0.003474 12 F -0.713669 13 C -0.273354 14 C 0.085208 15 H -0.014480 16 H -0.033129 17 H -0.014694 18 H -0.021471 19 H -0.022342 20 H -0.010370 21 H -0.007857 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309466 2 Si 1.590084 3 C -0.310994 4 C 0.018556 5 C 0.019751 12 F -0.713669 13 C -0.317167 14 C 0.022904 Electronic spatial extent (au): = 1261.1839 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1623 Y= -1.8904 Z= 0.2213 Tot= 1.9102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2348 YY= -63.3133 ZZ= -57.1695 XY= 0.9068 XZ= -0.1829 YZ= 0.5889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6711 YY= -4.4075 ZZ= 1.7364 XY= 0.9068 XZ= -0.1829 YZ= 0.5889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5911 YYY= 2.5996 ZZZ= -1.9332 XYY= 1.7460 XXY= 7.1151 XXZ= -1.6679 XZZ= -2.3541 YZZ= 6.5568 YYZ= 1.9287 XYZ= -1.0058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1311 YYYY= -477.0576 ZZZZ= -333.1702 XXXY= -3.1505 XXXZ= -3.1138 YYYX= -1.3720 YYYZ= 0.2422 ZZZX= 0.9664 ZZZY= -3.3266 XXYY= -232.4763 XXZZ= -211.0960 YYZZ= -123.8123 XXYZ= -2.4032 YYXZ= 1.2650 ZZXY= -1.3192 N-N= 4.865788709385D+02 E-N=-2.449460825239D+03 KE= 6.240374193653D+02 Exact polarizability: 102.748 -1.181 85.439 0.207 0.956 86.921 Approx polarizability: 131.165 -1.740 123.899 0.042 -0.090 124.105 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 0.000180202 0.000210136 0.000280598 2 14 0.000028446 0.000040873 -0.000291929 3 6 0.000020663 0.000240321 0.000241269 4 6 -0.001200060 0.000053768 -0.001006096 5 6 0.000879035 -0.001016639 -0.001112435 6 1 -0.000172290 0.000289101 0.000490028 7 1 -0.000245532 0.000234505 0.000399799 8 1 0.000261971 -0.000040481 0.000328319 9 1 0.000288289 0.000052817 0.000501116 10 1 -0.000048789 0.000030959 -0.000004103 11 1 0.000093620 -0.000082418 0.000044195 12 9 -0.000006225 -0.000005987 0.000040877 13 6 -0.000024183 -0.000017464 0.000029816 14 6 0.000009829 -0.000014096 0.000055071 15 1 0.000004722 -0.000004623 -0.000000644 16 1 -0.000001653 0.000007636 -0.000015409 17 1 -0.000005518 0.000012251 -0.000008476 18 1 -0.000020632 -0.000022492 0.000004568 19 1 0.000035390 0.000032717 -0.000004955 20 1 -0.000145136 0.000032843 0.000039258 21 1 0.000067854 -0.000033725 -0.000010867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200060 RMS 0.000334836 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 486.5792001375 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000012 0.000050 0.000177 Rot= 1.000000 0.000028 0.000046 -0.000019 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) = -626.034451122 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 0.63167775D+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= 6.63D+01 1.75D+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= 4.46D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.29D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64785 -10.17181 -10.17080 -10.17074 Alpha occ. eigenvalues -- -10.16098 -10.15267 -10.15266 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16479 -0.80770 -0.76290 Alpha occ. eigenvalues -- -0.71198 -0.65125 -0.62392 -0.57003 -0.51308 Alpha occ. eigenvalues -- -0.47211 -0.46866 -0.45082 -0.43866 -0.43139 Alpha occ. eigenvalues -- -0.42219 -0.41150 -0.37837 -0.37619 -0.36822 Alpha occ. eigenvalues -- -0.35921 -0.35476 -0.34036 -0.33045 -0.28892 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04938 0.05363 0.05667 Alpha virt. eigenvalues -- 0.06874 0.07178 0.07512 0.08869 0.09003 Alpha virt. eigenvalues -- 0.09891 0.10222 0.10451 0.10898 0.12185 Alpha virt. eigenvalues -- 0.12247 0.12923 0.13103 0.13632 0.14209 Alpha virt. eigenvalues -- 0.14390 0.14935 0.15255 0.16145 0.17418 Alpha virt. eigenvalues -- 0.17600 0.18217 0.19565 0.20335 0.20777 Alpha virt. eigenvalues -- 0.21187 0.21910 0.22981 0.23759 0.24737 Alpha virt. eigenvalues -- 0.25472 0.26356 0.27781 0.28763 0.29163 Alpha virt. eigenvalues -- 0.29818 0.30385 0.31730 0.33197 0.34118 Alpha virt. eigenvalues -- 0.34250 0.34825 0.35670 0.36658 0.38206 Alpha virt. eigenvalues -- 0.38766 0.39365 0.41727 0.42021 0.43340 Alpha virt. eigenvalues -- 0.44571 0.46494 0.46931 0.47234 0.48672 Alpha virt. eigenvalues -- 0.52110 0.53033 0.53814 0.54473 0.55803 Alpha virt. eigenvalues -- 0.56761 0.57599 0.59132 0.60171 0.61161 Alpha virt. eigenvalues -- 0.62017 0.62498 0.63781 0.64069 0.65540 Alpha virt. eigenvalues -- 0.66385 0.67386 0.67769 0.70179 0.71189 Alpha virt. eigenvalues -- 0.71507 0.73007 0.73698 0.74201 0.74955 Alpha virt. eigenvalues -- 0.75108 0.75289 0.77368 0.78781 0.81008 Alpha virt. eigenvalues -- 0.82264 0.84558 0.87343 0.89129 0.90720 Alpha virt. eigenvalues -- 0.91376 0.93570 0.95350 0.96957 1.01187 Alpha virt. eigenvalues -- 1.02390 1.04562 1.05741 1.07041 1.09984 Alpha virt. eigenvalues -- 1.12127 1.14559 1.17279 1.18967 1.20850 Alpha virt. eigenvalues -- 1.23270 1.23720 1.25493 1.27677 1.29236 Alpha virt. eigenvalues -- 1.30069 1.31271 1.31627 1.34063 1.38555 Alpha virt. eigenvalues -- 1.38814 1.39783 1.39955 1.41707 1.45635 Alpha virt. eigenvalues -- 1.47296 1.48571 1.49217 1.50203 1.52311 Alpha virt. eigenvalues -- 1.58025 1.66663 1.67322 1.69507 1.70851 Alpha virt. eigenvalues -- 1.72898 1.76229 1.79942 1.81814 1.83333 Alpha virt. eigenvalues -- 1.84418 1.85611 1.86231 1.88288 1.89861 Alpha virt. eigenvalues -- 1.92632 1.94759 1.96209 1.98998 2.01790 Alpha virt. eigenvalues -- 2.04183 2.07711 2.09483 2.13564 2.14766 Alpha virt. eigenvalues -- 2.16206 2.17676 2.21116 2.22236 2.23665 Alpha virt. eigenvalues -- 2.25190 2.26034 2.26566 2.28128 2.30199 Alpha virt. eigenvalues -- 2.32132 2.33030 2.35869 2.36184 2.37931 Alpha virt. eigenvalues -- 2.40399 2.41746 2.44445 2.44913 2.47007 Alpha virt. eigenvalues -- 2.52159 2.55846 2.56910 2.61360 2.64123 Alpha virt. eigenvalues -- 2.72549 2.74201 2.74769 2.77051 2.78329 Alpha virt. eigenvalues -- 2.80625 2.81580 2.82763 2.83690 2.85126 Alpha virt. eigenvalues -- 2.86562 2.89611 2.91941 2.99938 3.02780 Alpha virt. eigenvalues -- 3.11913 3.19970 3.22003 3.23077 3.25807 Alpha virt. eigenvalues -- 3.27569 3.28668 3.32007 3.34376 3.38629 Alpha virt. eigenvalues -- 3.38827 3.41061 3.44273 3.44996 3.45801 Alpha virt. eigenvalues -- 3.49134 3.51545 3.53081 3.55045 3.55833 Alpha virt. eigenvalues -- 3.56965 3.59751 3.61081 3.62637 3.63897 Alpha virt. eigenvalues -- 3.64891 3.66540 3.68738 3.74358 3.75891 Alpha virt. eigenvalues -- 3.79402 3.81491 3.86315 3.89817 3.92631 Alpha virt. eigenvalues -- 4.18879 4.19479 4.21269 4.22517 4.23415 Alpha virt. eigenvalues -- 4.27906 4.31297 4.39624 4.41776 4.42506 Alpha virt. eigenvalues -- 4.46294 5.98016 6.39844 6.43017 6.48865 Alpha virt. eigenvalues -- 9.10146 9.10410 9.22902 9.28035 9.46735 Alpha virt. eigenvalues -- 11.54142 11.68300 11.73876 23.84948 23.89968 Alpha virt. eigenvalues -- 23.96678 23.99111 24.01633 24.05151 66.89882 Alpha virt. eigenvalues -- 141.47704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565537 0.298270 0.093116 -0.120056 0.140407 -0.027770 2 Si 0.298270 11.496098 0.258753 -0.066318 -0.131350 -0.003113 3 C 0.093116 0.258753 5.711168 0.044366 -0.022874 0.011615 4 C -0.120056 -0.066318 0.044366 5.395307 0.108580 -0.036773 5 C 0.140407 -0.131350 -0.022874 0.108580 5.465440 0.412323 6 H -0.027770 -0.003113 0.011615 -0.036773 0.412323 0.606145 7 H -0.058962 0.025348 -0.015497 -0.032284 0.417473 -0.039845 8 H -0.000910 0.023494 -0.075431 0.468668 -0.076517 -0.008150 9 H 0.013578 0.002156 -0.017285 0.386180 -0.028060 -0.000989 10 H -0.010137 -0.016257 0.392547 -0.039918 0.015352 -0.000182 11 H -0.005337 -0.024208 0.394918 -0.029643 0.016692 -0.000179 12 F 0.034344 0.308818 0.027503 -0.021157 -0.020857 -0.000085 13 C -0.043042 0.287328 -0.027829 0.030104 -0.033846 -0.001355 14 C -0.020005 -0.043357 -0.017574 0.021537 0.033648 0.000585 15 H -0.002703 0.006709 -0.002716 -0.001675 -0.000430 0.000027 16 H 0.001405 -0.002540 0.000433 0.001057 -0.000639 -0.000002 17 H -0.002153 0.006455 0.000556 -0.004262 0.000576 0.000003 18 H -0.008914 -0.022812 -0.000543 -0.000528 0.000945 -0.000000 19 H 0.001390 -0.008265 -0.013308 -0.000711 -0.000772 0.000010 20 H 0.390995 -0.046051 -0.003208 0.014604 0.005727 -0.001838 21 H 0.397744 0.019586 -0.016288 0.021448 -0.086094 -0.011279 7 8 9 10 11 12 1 C -0.058962 -0.000910 0.013578 -0.010137 -0.005337 0.034344 2 Si 0.025348 0.023494 0.002156 -0.016257 -0.024208 0.308818 3 C -0.015497 -0.075431 -0.017285 0.392547 0.394918 0.027503 4 C -0.032284 0.468668 0.386180 -0.039918 -0.029643 -0.021157 5 C 0.417473 -0.076517 -0.028060 0.015352 0.016692 -0.020857 6 H -0.039845 -0.008150 -0.000989 -0.000182 -0.000179 -0.000085 7 H 0.592685 0.007940 -0.008240 0.000915 -0.000212 -0.001000 8 H 0.007940 0.599887 -0.039825 0.007387 -0.010789 -0.000139 9 H -0.008240 -0.039825 0.605091 -0.011716 -0.000583 -0.000024 10 H 0.000915 0.007387 -0.011716 0.561318 -0.030135 -0.002432 11 H -0.000212 -0.010789 -0.000583 -0.030135 0.572500 0.000768 12 F -0.001000 -0.000139 -0.000024 -0.002432 0.000768 9.230651 13 C -0.000004 -0.000979 -0.000668 -0.003035 0.007325 -0.063578 14 C -0.000447 -0.000212 -0.000054 0.003399 -0.006285 0.014819 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000143 0.000030 -0.000000 0.000877 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000395 19 H 0.000006 0.000038 -0.000004 0.000088 0.000716 0.000986 20 H -0.009018 -0.000132 -0.000197 -0.000027 0.000028 -0.001211 21 H 0.007865 0.000601 -0.000097 -0.000172 -0.000107 0.000799 13 14 15 16 17 18 1 C -0.043042 -0.020005 -0.002703 0.001405 -0.002153 -0.008914 2 Si 0.287328 -0.043357 0.006709 -0.002540 0.006455 -0.022812 3 C -0.027829 -0.017574 -0.002716 0.000433 0.000556 -0.000543 4 C 0.030104 0.021537 -0.001675 0.001057 -0.004262 -0.000528 5 C -0.033846 0.033648 -0.000430 -0.000639 0.000576 0.000945 6 H -0.001355 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000004 -0.000447 0.000005 0.000000 0.000006 0.000010 8 H -0.000979 -0.000212 -0.000040 -0.000009 0.000143 0.000008 9 H -0.000668 -0.000054 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003035 0.003399 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007325 -0.006285 0.000119 -0.000101 0.000877 -0.000055 12 F -0.063578 0.014819 -0.000052 -0.000153 -0.000047 -0.000395 13 C 5.910739 -0.212915 -0.056987 -0.007567 -0.063246 0.408243 14 C -0.212915 5.461517 0.426800 0.384172 0.430408 -0.037813 15 H -0.056987 0.426800 0.575431 -0.031021 -0.034842 -0.005475 16 H -0.007567 0.384172 -0.031021 0.579886 -0.031275 -0.007509 17 H -0.063246 0.430408 -0.034842 -0.031275 0.573469 0.007675 18 H 0.408243 -0.037813 -0.005475 -0.007509 0.007675 0.572328 19 H 0.393407 -0.035447 0.007516 -0.008100 -0.004790 -0.031818 20 H -0.000886 0.004171 -0.000065 -0.000002 -0.000017 0.000080 21 H 0.006398 -0.009356 0.002333 -0.000077 0.000162 0.000772 19 20 21 1 C 0.001390 0.390995 0.397744 2 Si -0.008265 -0.046051 0.019586 3 C -0.013308 -0.003208 -0.016288 4 C -0.000711 0.014604 0.021448 5 C -0.000772 0.005727 -0.086094 6 H 0.000010 -0.001838 -0.011279 7 H 0.000006 -0.009018 0.007865 8 H 0.000038 -0.000132 0.000601 9 H -0.000004 -0.000197 -0.000097 10 H 0.000088 -0.000027 -0.000172 11 H 0.000716 0.000028 -0.000107 12 F 0.000986 -0.001211 0.000799 13 C 0.393407 -0.000886 0.006398 14 C -0.035447 0.004171 -0.009356 15 H 0.007516 -0.000065 0.002333 16 H -0.008100 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000162 18 H -0.031818 0.000080 0.000772 19 H 0.571092 -0.000091 -0.000057 20 H -0.000091 0.559508 -0.031316 21 H -0.000057 -0.031316 0.581033 Mulliken charges: 1 1 C -0.636796 2 Si 1.631255 3 C -0.722423 4 C -0.138524 5 C -0.215724 6 H 0.100854 7 H 0.113255 8 H 0.104965 9 H 0.100700 10 H 0.133082 11 H 0.113691 12 F -0.507557 13 C -0.527605 14 C -0.397592 15 H 0.117096 16 H 0.122041 17 H 0.120272 18 H 0.125844 19 H 0.128114 20 H 0.118946 21 H 0.116105 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401745 2 Si 1.631255 3 C -0.475649 4 C 0.067141 5 C -0.001615 12 F -0.507557 13 C -0.273647 14 C -0.038182 APT charges: 1 1 C -0.291627 2 Si 1.589997 3 C -0.290494 4 C 0.116006 5 C 0.116792 6 H -0.057588 7 H -0.039850 8 H -0.043020 9 H -0.053989 10 H -0.016049 11 H -0.003155 12 F -0.713569 13 C -0.273362 14 C 0.085198 15 H -0.014370 16 H -0.033141 17 H -0.014746 18 H -0.021378 19 H -0.022514 20 H -0.010717 21 H -0.008421 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310765 2 Si 1.589997 3 C -0.309699 4 C 0.018997 5 C 0.019353 12 F -0.713569 13 C -0.317255 14 C 0.022941 Electronic spatial extent (au): = 1261.1831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1609 Y= -1.8892 Z= 0.2180 Tot= 1.9085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2500 YY= -63.3016 ZZ= -57.1671 XY= 0.9005 XZ= -0.1631 YZ= 0.5777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6562 YY= -4.3954 ZZ= 1.7392 XY= 0.9005 XZ= -0.1631 YZ= 0.5777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6342 YYY= 2.5817 ZZZ= -1.9732 XYY= 1.7692 XXY= 7.1022 XXZ= -1.6099 XZZ= -2.3382 YZZ= 6.5780 YYZ= 1.9279 XYZ= -1.0261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3681 YYYY= -476.9977 ZZZZ= -333.1607 XXXY= -3.1955 XXXZ= -3.0662 YYYX= -1.4184 YYYZ= 0.2336 ZZZX= 1.0240 ZZZY= -3.3681 XXYY= -232.4527 XXZZ= -211.0579 YYZZ= -123.8291 XXYZ= -2.4163 YYXZ= 1.2676 ZZXY= -1.2893 N-N= 4.865792001375D+02 E-N=-2.449461522192D+03 KE= 6.240374224433D+02 Exact polarizability: 102.754 -1.178 85.441 0.216 0.955 86.921 Approx polarizability: 131.163 -1.745 123.911 0.047 -0.093 124.104 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 -0.000183518 -0.000211891 -0.000277540 2 14 -0.000029001 -0.000040633 0.000293495 3 6 -0.000022898 -0.000235610 -0.000242668 4 6 0.001207839 -0.000065036 0.000998543 5 6 -0.000861115 0.001018266 0.001119367 6 1 0.000165316 -0.000285501 -0.000497319 7 1 0.000240316 -0.000242828 -0.000396427 8 1 -0.000260197 0.000046978 -0.000332796 9 1 -0.000297065 -0.000048800 -0.000498074 10 1 0.000048568 -0.000027185 0.000005851 11 1 -0.000093825 0.000086836 -0.000044889 12 9 0.000006481 0.000006471 -0.000035861 13 6 0.000024235 0.000017733 -0.000028687 14 6 -0.000009979 0.000013929 -0.000056948 15 1 -0.000004673 0.000002702 -0.000001970 16 1 0.000001628 -0.000007743 0.000013209 17 1 0.000005400 -0.000010791 0.000005563 18 1 0.000020767 0.000020934 -0.000002530 19 1 -0.000035412 -0.000030872 0.000006761 20 1 0.000144817 -0.000037083 -0.000037076 21 1 -0.000067684 0.000030124 0.000009994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207839 RMS 0.000334786 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 486.5815131948 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= 2.33D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000089 0.000042 -0.000016 Rot= 1.000000 -0.000026 0.000004 -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) = -626.034451057 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 0.63020147D+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= 6.63D+01 1.75D+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= 4.46D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.82D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10958 -24.64780 -10.17180 -10.17093 -10.17074 Alpha occ. eigenvalues -- -10.16097 -10.15275 -10.15250 -5.27955 -3.64035 Alpha occ. eigenvalues -- -3.63682 -3.63615 -1.16474 -0.80776 -0.76291 Alpha occ. eigenvalues -- -0.71196 -0.65122 -0.62392 -0.57014 -0.51301 Alpha occ. eigenvalues -- -0.47218 -0.46861 -0.45084 -0.43866 -0.43142 Alpha occ. eigenvalues -- -0.42214 -0.41167 -0.37835 -0.37619 -0.36800 Alpha occ. eigenvalues -- -0.35921 -0.35444 -0.34071 -0.33063 -0.28891 Alpha occ. eigenvalues -- -0.28332 Alpha virt. eigenvalues -- -0.00842 0.00792 0.01412 0.01737 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04940 0.05358 0.05669 Alpha virt. eigenvalues -- 0.06873 0.07183 0.07512 0.08865 0.09010 Alpha virt. eigenvalues -- 0.09888 0.10224 0.10451 0.10899 0.12178 Alpha virt. eigenvalues -- 0.12241 0.12925 0.13104 0.13632 0.14208 Alpha virt. eigenvalues -- 0.14397 0.14937 0.15253 0.16149 0.17419 Alpha virt. eigenvalues -- 0.17597 0.18220 0.19571 0.20333 0.20781 Alpha virt. eigenvalues -- 0.21177 0.21920 0.22985 0.23765 0.24752 Alpha virt. eigenvalues -- 0.25457 0.26349 0.27751 0.28762 0.29159 Alpha virt. eigenvalues -- 0.29826 0.30389 0.31737 0.33193 0.34110 Alpha virt. eigenvalues -- 0.34241 0.34811 0.35663 0.36662 0.38211 Alpha virt. eigenvalues -- 0.38771 0.39355 0.41729 0.42032 0.43355 Alpha virt. eigenvalues -- 0.44586 0.46495 0.46951 0.47243 0.48667 Alpha virt. eigenvalues -- 0.52119 0.53043 0.53798 0.54471 0.55814 Alpha virt. eigenvalues -- 0.56748 0.57599 0.59133 0.60143 0.61166 Alpha virt. eigenvalues -- 0.62010 0.62494 0.63757 0.64080 0.65535 Alpha virt. eigenvalues -- 0.66351 0.67387 0.67778 0.70169 0.71179 Alpha virt. eigenvalues -- 0.71527 0.72969 0.73695 0.74221 0.74976 Alpha virt. eigenvalues -- 0.75104 0.75320 0.77362 0.78798 0.81028 Alpha virt. eigenvalues -- 0.82270 0.84551 0.87341 0.89108 0.90707 Alpha virt. eigenvalues -- 0.91411 0.93624 0.95354 0.96841 1.01194 Alpha virt. eigenvalues -- 1.02391 1.04506 1.05743 1.07128 1.09978 Alpha virt. eigenvalues -- 1.12158 1.14538 1.17286 1.18968 1.20866 Alpha virt. eigenvalues -- 1.23265 1.23715 1.25521 1.27672 1.29229 Alpha virt. eigenvalues -- 1.30073 1.31237 1.31620 1.34015 1.38604 Alpha virt. eigenvalues -- 1.38816 1.39724 1.40005 1.41721 1.45671 Alpha virt. eigenvalues -- 1.47308 1.48577 1.49186 1.50194 1.52297 Alpha virt. eigenvalues -- 1.58024 1.66664 1.67317 1.69530 1.70860 Alpha virt. eigenvalues -- 1.72900 1.76246 1.79936 1.81855 1.83346 Alpha virt. eigenvalues -- 1.84472 1.85634 1.86201 1.88292 1.89844 Alpha virt. eigenvalues -- 1.92612 1.94756 1.96212 1.99018 2.01818 Alpha virt. eigenvalues -- 2.04223 2.07575 2.09427 2.13592 2.14774 Alpha virt. eigenvalues -- 2.16227 2.17678 2.21140 2.22209 2.23673 Alpha virt. eigenvalues -- 2.25233 2.26090 2.26567 2.28110 2.30162 Alpha virt. eigenvalues -- 2.32120 2.33008 2.35825 2.36213 2.37931 Alpha virt. eigenvalues -- 2.40357 2.41710 2.44541 2.44935 2.47010 Alpha virt. eigenvalues -- 2.52304 2.55836 2.56695 2.61389 2.64107 Alpha virt. eigenvalues -- 2.72545 2.74227 2.74802 2.77024 2.78333 Alpha virt. eigenvalues -- 2.80627 2.81601 2.82809 2.83665 2.85147 Alpha virt. eigenvalues -- 2.86569 2.89531 2.91924 2.99936 3.02898 Alpha virt. eigenvalues -- 3.11860 3.19902 3.21969 3.23099 3.25824 Alpha virt. eigenvalues -- 3.27470 3.28701 3.31993 3.34317 3.38621 Alpha virt. eigenvalues -- 3.38827 3.41036 3.44238 3.45059 3.45853 Alpha virt. eigenvalues -- 3.49123 3.51516 3.53050 3.55050 3.55933 Alpha virt. eigenvalues -- 3.56940 3.59753 3.61040 3.62714 3.63818 Alpha virt. eigenvalues -- 3.64841 3.66629 3.68773 3.74326 3.75826 Alpha virt. eigenvalues -- 3.79429 3.81517 3.86306 3.89876 3.92559 Alpha virt. eigenvalues -- 4.18870 4.19506 4.21253 4.22515 4.23409 Alpha virt. eigenvalues -- 4.27952 4.31312 4.39522 4.41856 4.42448 Alpha virt. eigenvalues -- 4.46430 5.97997 6.39848 6.43017 6.48872 Alpha virt. eigenvalues -- 9.10150 9.10416 9.22905 9.28034 9.46736 Alpha virt. eigenvalues -- 11.54133 11.68301 11.73856 23.84956 23.89963 Alpha virt. eigenvalues -- 23.96671 23.99118 24.01641 24.05166 66.89882 Alpha virt. eigenvalues -- 141.47689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566512 0.297517 0.092882 -0.119573 0.139938 -0.027094 2 Si 0.297517 11.496406 0.258093 -0.066534 -0.129639 -0.003178 3 C 0.092882 0.258093 5.710834 0.046390 -0.022637 0.011919 4 C -0.119573 -0.066534 0.046390 5.394553 0.106672 -0.037350 5 C 0.139938 -0.129639 -0.022637 0.106672 5.465123 0.411657 6 H -0.027094 -0.003178 0.011919 -0.037350 0.411657 0.606503 7 H -0.059327 0.025158 -0.015600 -0.032177 0.418182 -0.039859 8 H -0.000922 0.023397 -0.076655 0.468611 -0.075010 -0.008137 9 H 0.013484 0.002178 -0.017993 0.386119 -0.027218 -0.001004 10 H -0.010130 -0.016145 0.392536 -0.040201 0.015478 -0.000186 11 H -0.005366 -0.024137 0.395030 -0.029475 0.016584 -0.000180 12 F 0.034387 0.308606 0.027579 -0.021011 -0.021026 -0.000085 13 C -0.042972 0.287388 -0.027739 0.030141 -0.034171 -0.001350 14 C -0.019969 -0.043456 -0.017356 0.021409 0.033643 0.000583 15 H -0.002710 0.006698 -0.002674 -0.001698 -0.000435 0.000027 16 H 0.001402 -0.002532 0.000430 0.001062 -0.000642 -0.000002 17 H -0.002160 0.006469 0.000525 -0.004267 0.000603 0.000003 18 H -0.008931 -0.022819 -0.000575 -0.000514 0.000990 -0.000000 19 H 0.001398 -0.008265 -0.013261 -0.000750 -0.000784 0.000011 20 H 0.391217 -0.045936 -0.003145 0.014557 0.005369 -0.001837 21 H 0.397475 0.019639 -0.016313 0.021620 -0.086138 -0.011275 7 8 9 10 11 12 1 C -0.059327 -0.000922 0.013484 -0.010130 -0.005366 0.034387 2 Si 0.025158 0.023397 0.002178 -0.016145 -0.024137 0.308606 3 C -0.015600 -0.076655 -0.017993 0.392536 0.395030 0.027579 4 C -0.032177 0.468611 0.386119 -0.040201 -0.029475 -0.021011 5 C 0.418182 -0.075010 -0.027218 0.015478 0.016584 -0.021026 6 H -0.039859 -0.008137 -0.001004 -0.000186 -0.000180 -0.000085 7 H 0.592315 0.007850 -0.008156 0.000915 -0.000206 -0.000999 8 H 0.007850 0.599835 -0.039825 0.007459 -0.010812 -0.000140 9 H -0.008156 -0.039825 0.605019 -0.011796 -0.000559 -0.000025 10 H 0.000915 0.007459 -0.011796 0.561512 -0.030098 -0.002438 11 H -0.000206 -0.010812 -0.000559 -0.030098 0.572386 0.000756 12 F -0.000999 -0.000140 -0.000025 -0.002438 0.000756 9.230746 13 C -0.000001 -0.000995 -0.000660 -0.003017 0.007292 -0.063592 14 C -0.000446 -0.000175 -0.000057 0.003399 -0.006316 0.014855 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000146 0.000031 0.000000 0.000875 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000398 19 H 0.000006 0.000039 -0.000004 0.000087 0.000717 0.000989 20 H -0.009029 -0.000128 -0.000195 -0.000027 0.000027 -0.001213 21 H 0.007877 0.000586 -0.000097 -0.000173 -0.000105 0.000799 13 14 15 16 17 18 1 C -0.042972 -0.019969 -0.002710 0.001402 -0.002160 -0.008931 2 Si 0.287388 -0.043456 0.006698 -0.002532 0.006469 -0.022819 3 C -0.027739 -0.017356 -0.002674 0.000430 0.000525 -0.000575 4 C 0.030141 0.021409 -0.001698 0.001062 -0.004267 -0.000514 5 C -0.034171 0.033643 -0.000435 -0.000642 0.000603 0.000990 6 H -0.001350 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000001 -0.000446 0.000005 0.000000 0.000006 0.000010 8 H -0.000995 -0.000175 -0.000040 -0.000010 0.000146 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003017 0.003399 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007292 -0.006316 0.000118 -0.000100 0.000875 -0.000055 12 F -0.063592 0.014855 -0.000052 -0.000153 -0.000047 -0.000398 13 C 5.910880 -0.213206 -0.056966 -0.007550 -0.063245 0.408181 14 C -0.213206 5.461912 0.426759 0.384168 0.430399 -0.037757 15 H -0.056966 0.426759 0.575471 -0.031022 -0.034854 -0.005476 16 H -0.007550 0.384168 -0.031022 0.579870 -0.031282 -0.007511 17 H -0.063245 0.430399 -0.034854 -0.031282 0.573521 0.007674 18 H 0.408181 -0.037757 -0.005476 -0.007511 0.007674 0.572353 19 H 0.393537 -0.035552 0.007520 -0.008099 -0.004790 -0.031822 20 H -0.000931 0.004176 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006413 -0.009372 0.002339 -0.000077 0.000161 0.000771 19 20 21 1 C 0.001398 0.391217 0.397475 2 Si -0.008265 -0.045936 0.019639 3 C -0.013261 -0.003145 -0.016313 4 C -0.000750 0.014557 0.021620 5 C -0.000784 0.005369 -0.086138 6 H 0.000011 -0.001837 -0.011275 7 H 0.000006 -0.009029 0.007877 8 H 0.000039 -0.000128 0.000586 9 H -0.000004 -0.000195 -0.000097 10 H 0.000087 -0.000027 -0.000173 11 H 0.000717 0.000027 -0.000105 12 F 0.000989 -0.001213 0.000799 13 C 0.393537 -0.000931 0.006413 14 C -0.035552 0.004176 -0.009372 15 H 0.007520 -0.000064 0.002339 16 H -0.008099 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031822 0.000080 0.000771 19 H 0.571074 -0.000091 -0.000058 20 H -0.000091 0.559426 -0.031242 21 H -0.000058 -0.031242 0.581019 Mulliken charges: 1 1 C -0.637055 2 Si 1.631091 3 C -0.722270 4 C -0.137584 5 C -0.216538 6 H 0.100835 7 H 0.113477 8 H 0.104919 9 H 0.100752 10 H 0.132903 11 H 0.113623 12 F -0.507540 13 C -0.527438 14 C -0.397641 15 H 0.117084 16 H 0.122048 17 H 0.120249 18 H 0.125832 19 H 0.128099 20 H 0.119005 21 H 0.116150 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401900 2 Si 1.631091 3 C -0.475745 4 C 0.068087 5 C -0.002226 12 F -0.507540 13 C -0.273507 14 C -0.038260 APT charges: 1 1 C -0.291459 2 Si 1.589746 3 C -0.290773 4 C 0.116075 5 C 0.116867 6 H -0.057579 7 H -0.039336 8 H -0.042991 9 H -0.053871 10 H -0.016469 11 H -0.003354 12 F -0.713659 13 C -0.273404 14 C 0.085218 15 H -0.014407 16 H -0.033151 17 H -0.014765 18 H -0.021425 19 H -0.022458 20 H -0.010566 21 H -0.008240 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310266 2 Si 1.589746 3 C -0.310596 4 C 0.019214 5 C 0.019952 12 F -0.713659 13 C -0.317287 14 C 0.022896 Electronic spatial extent (au): = 1261.1504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1603 Y= -1.8899 Z= 0.2202 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2459 YY= -63.2983 ZZ= -57.1745 XY= 0.9111 XZ= -0.1654 YZ= 0.6004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6603 YY= -4.3921 ZZ= 1.7318 XY= 0.9111 XZ= -0.1654 YZ= 0.6004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6142 YYY= 2.5761 ZZZ= -1.9489 XYY= 1.7667 XXY= 7.1343 XXZ= -1.6179 XZZ= -2.3399 YZZ= 6.5631 YYZ= 1.9162 XYZ= -0.9945 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3198 YYYY= -477.0112 ZZZZ= -333.2429 XXXY= -3.1147 XXXZ= -3.0327 YYYX= -1.3949 YYYZ= 0.2686 ZZZX= 0.9945 ZZZY= -3.3562 XXYY= -232.4598 XXZZ= -211.0323 YYZZ= -123.8046 XXYZ= -2.3742 YYXZ= 1.2479 ZZXY= -1.3192 N-N= 4.865815131948D+02 E-N=-2.449466963798D+03 KE= 6.240377350447D+02 Exact polarizability: 102.763 -1.182 85.445 0.218 0.967 86.911 Approx polarizability: 131.196 -1.751 123.924 0.061 -0.064 124.072 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 -0.000200076 -0.000302148 -0.000212080 2 14 0.000070485 -0.000068262 -0.000026258 3 6 0.000107947 0.000393540 0.000241296 4 6 -0.000513320 0.000097290 -0.001440756 5 6 -0.000346354 0.000264542 0.001271938 6 1 0.000069529 -0.000030442 -0.000037765 7 1 0.000226077 -0.000331989 -0.000625687 8 1 0.000404209 0.000029556 0.000696616 9 1 0.000102175 -0.000027911 0.000109617 10 1 -0.000106701 0.000033960 -0.000084262 11 1 0.000162548 -0.000081096 0.000000642 12 9 -0.000003137 0.000035559 0.000012537 13 6 -0.000000346 0.000010051 -0.000009096 14 6 -0.000013729 -0.000009439 -0.000000436 15 1 0.000002034 -0.000001399 -0.000002510 16 1 -0.000001933 0.000006136 0.000005606 17 1 0.000010135 0.000008120 -0.000000066 18 1 -0.000008190 -0.000008762 0.000001388 19 1 -0.000006038 -0.000000540 0.000002682 20 1 0.000140053 -0.000083184 0.000016375 21 1 -0.000095366 0.000066418 0.000080220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440756 RMS 0.000306085 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 486.5765648737 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= 2.35D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000089 -0.000042 0.000016 Rot= 1.000000 0.000026 -0.000004 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) = -626.034451018 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 0.62927354D+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= 6.63D+01 1.75D+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= 4.45D+00 2.54D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.88D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.30D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10970 -24.64784 -10.17167 -10.17079 -10.17075 Alpha occ. eigenvalues -- -10.16102 -10.15281 -10.15260 -5.27966 -3.64047 Alpha occ. eigenvalues -- -3.63694 -3.63627 -1.16477 -0.80763 -0.76293 Alpha occ. eigenvalues -- -0.71202 -0.65128 -0.62396 -0.56992 -0.51312 Alpha occ. eigenvalues -- -0.47214 -0.46860 -0.45086 -0.43872 -0.43123 Alpha occ. eigenvalues -- -0.42217 -0.41138 -0.37851 -0.37631 -0.36824 Alpha occ. eigenvalues -- -0.35922 -0.35499 -0.34013 -0.33016 -0.28900 Alpha occ. eigenvalues -- -0.28363 Alpha virt. eigenvalues -- -0.00842 0.00789 0.01416 0.01734 0.02558 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04938 0.05364 0.05666 Alpha virt. eigenvalues -- 0.06876 0.07179 0.07505 0.08872 0.09003 Alpha virt. eigenvalues -- 0.09895 0.10221 0.10441 0.10896 0.12184 Alpha virt. eigenvalues -- 0.12258 0.12926 0.13106 0.13626 0.14211 Alpha virt. eigenvalues -- 0.14384 0.14945 0.15258 0.16142 0.17428 Alpha virt. eigenvalues -- 0.17595 0.18210 0.19559 0.20337 0.20775 Alpha virt. eigenvalues -- 0.21187 0.21911 0.22974 0.23766 0.24724 Alpha virt. eigenvalues -- 0.25470 0.26361 0.27804 0.28769 0.29160 Alpha virt. eigenvalues -- 0.29820 0.30365 0.31745 0.33217 0.34117 Alpha virt. eigenvalues -- 0.34236 0.34827 0.35667 0.36657 0.38183 Alpha virt. eigenvalues -- 0.38781 0.39376 0.41736 0.42013 0.43320 Alpha virt. eigenvalues -- 0.44547 0.46476 0.46951 0.47241 0.48656 Alpha virt. eigenvalues -- 0.52118 0.53036 0.53805 0.54476 0.55792 Alpha virt. eigenvalues -- 0.56771 0.57607 0.59138 0.60179 0.61168 Alpha virt. eigenvalues -- 0.62020 0.62496 0.63774 0.64060 0.65550 Alpha virt. eigenvalues -- 0.66392 0.67404 0.67777 0.70205 0.71175 Alpha virt. eigenvalues -- 0.71517 0.72959 0.73695 0.74206 0.74953 Alpha virt. eigenvalues -- 0.75097 0.75286 0.77340 0.78787 0.81011 Alpha virt. eigenvalues -- 0.82263 0.84566 0.87347 0.89138 0.90703 Alpha virt. eigenvalues -- 0.91377 0.93560 0.95335 0.97073 1.01058 Alpha virt. eigenvalues -- 1.02398 1.04649 1.05696 1.07029 1.09988 Alpha virt. eigenvalues -- 1.12081 1.14536 1.17279 1.18950 1.20846 Alpha virt. eigenvalues -- 1.23246 1.23726 1.25496 1.27676 1.29225 Alpha virt. eigenvalues -- 1.30138 1.31278 1.31617 1.34091 1.38561 Alpha virt. eigenvalues -- 1.38852 1.39759 1.39967 1.41720 1.45607 Alpha virt. eigenvalues -- 1.47301 1.48578 1.49193 1.50203 1.52308 Alpha virt. eigenvalues -- 1.58036 1.66658 1.67316 1.69504 1.70853 Alpha virt. eigenvalues -- 1.72895 1.76176 1.79938 1.81831 1.83317 Alpha virt. eigenvalues -- 1.84333 1.85640 1.86276 1.88319 1.89887 Alpha virt. eigenvalues -- 1.92640 1.94744 1.96201 1.99000 2.01729 Alpha virt. eigenvalues -- 2.04203 2.07704 2.09485 2.13550 2.14750 Alpha virt. eigenvalues -- 2.16218 2.17675 2.21130 2.22206 2.23649 Alpha virt. eigenvalues -- 2.25180 2.26010 2.26528 2.28149 2.30234 Alpha virt. eigenvalues -- 2.32163 2.33062 2.35864 2.36212 2.37934 Alpha virt. eigenvalues -- 2.40354 2.41746 2.44490 2.44938 2.46916 Alpha virt. eigenvalues -- 2.52192 2.55800 2.57016 2.61325 2.64138 Alpha virt. eigenvalues -- 2.72547 2.74228 2.74729 2.77034 2.78296 Alpha virt. eigenvalues -- 2.80579 2.81571 2.82729 2.83668 2.85109 Alpha virt. eigenvalues -- 2.86586 2.89747 2.91893 2.99962 3.02596 Alpha virt. eigenvalues -- 3.11973 3.20088 3.22002 3.23057 3.25859 Alpha virt. eigenvalues -- 3.27674 3.28559 3.32041 3.34434 3.38594 Alpha virt. eigenvalues -- 3.38837 3.41051 3.44279 3.44985 3.45761 Alpha virt. eigenvalues -- 3.49131 3.51580 3.53080 3.55010 3.55831 Alpha virt. eigenvalues -- 3.56967 3.59718 3.61111 3.62624 3.63869 Alpha virt. eigenvalues -- 3.64880 3.66578 3.68734 3.74391 3.75874 Alpha virt. eigenvalues -- 3.79428 3.81457 3.86296 3.89776 3.92702 Alpha virt. eigenvalues -- 4.18855 4.19495 4.21272 4.22518 4.23418 Alpha virt. eigenvalues -- 4.27820 4.31308 4.39789 4.41737 4.42433 Alpha virt. eigenvalues -- 4.46200 5.98029 6.39845 6.43015 6.48868 Alpha virt. eigenvalues -- 9.10147 9.10413 9.22898 9.28029 9.46732 Alpha virt. eigenvalues -- 11.54159 11.68306 11.73882 23.84942 23.89964 Alpha virt. eigenvalues -- 23.96671 23.99094 24.01631 24.05143 66.89882 Alpha virt. eigenvalues -- 141.47725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565025 0.298559 0.093290 -0.119726 0.138460 -0.027339 2 Si 0.298559 11.496258 0.259220 -0.067945 -0.131117 -0.003121 3 C 0.093290 0.259220 5.709603 0.046244 -0.024223 0.011553 4 C -0.119726 -0.067945 0.046244 5.391572 0.113413 -0.037434 5 C 0.138460 -0.131117 -0.024223 0.113413 5.463926 0.412625 6 H -0.027339 -0.003121 0.011553 -0.037434 0.412625 0.606209 7 H -0.057557 0.025467 -0.015501 -0.033701 0.417237 -0.039854 8 H -0.000628 0.023838 -0.075010 0.468205 -0.077303 -0.008231 9 H 0.013264 0.002219 -0.018007 0.387098 -0.027705 -0.000976 10 H -0.010120 -0.016241 0.392780 -0.039884 0.015162 -0.000180 11 H -0.005458 -0.024410 0.394726 -0.029271 0.016808 -0.000181 12 F 0.034511 0.308822 0.027365 -0.020989 -0.021158 -0.000085 13 C -0.042582 0.287411 -0.027659 0.029788 -0.034028 -0.001337 14 C -0.020126 -0.043415 -0.017653 0.021666 0.033786 0.000584 15 H -0.002756 0.006704 -0.002727 -0.001655 -0.000425 0.000027 16 H 0.001412 -0.002532 0.000436 0.001053 -0.000643 -0.000002 17 H -0.002146 0.006454 0.000568 -0.004297 0.000596 0.000003 18 H -0.008919 -0.022807 -0.000549 -0.000531 0.000951 -0.000000 19 H 0.001370 -0.008267 -0.013279 -0.000719 -0.000764 0.000010 20 H 0.390726 -0.046133 -0.003216 0.014744 0.005776 -0.001853 21 H 0.397695 0.019458 -0.016204 0.021049 -0.085501 -0.011199 7 8 9 10 11 12 1 C -0.057557 -0.000628 0.013264 -0.010120 -0.005458 0.034511 2 Si 0.025467 0.023838 0.002219 -0.016241 -0.024410 0.308822 3 C -0.015501 -0.075010 -0.018007 0.392780 0.394726 0.027365 4 C -0.033701 0.468205 0.387098 -0.039884 -0.029271 -0.020989 5 C 0.417237 -0.077303 -0.027705 0.015162 0.016808 -0.021158 6 H -0.039854 -0.008231 -0.000976 -0.000180 -0.000181 -0.000085 7 H 0.592915 0.008052 -0.008264 0.000931 -0.000218 -0.000989 8 H 0.008052 0.600297 -0.039811 0.007367 -0.010772 -0.000141 9 H -0.008264 -0.039811 0.604745 -0.011708 -0.000584 -0.000025 10 H 0.000931 0.007367 -0.011708 0.561288 -0.030208 -0.002432 11 H -0.000218 -0.010772 -0.000584 -0.030208 0.572576 0.000768 12 F -0.000989 -0.000141 -0.000025 -0.002432 0.000768 9.230712 13 C 0.000004 -0.000972 -0.000659 -0.003025 0.007380 -0.063533 14 C -0.000453 -0.000247 -0.000058 0.003391 -0.006273 0.014809 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000144 0.000031 -0.000000 0.000878 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000396 19 H 0.000005 0.000038 -0.000004 0.000088 0.000712 0.000985 20 H -0.009004 -0.000138 -0.000196 -0.000029 0.000029 -0.001229 21 H 0.007784 0.000609 -0.000092 -0.000171 -0.000108 0.000804 13 14 15 16 17 18 1 C -0.042582 -0.020126 -0.002756 0.001412 -0.002146 -0.008919 2 Si 0.287411 -0.043415 0.006704 -0.002532 0.006454 -0.022807 3 C -0.027659 -0.017653 -0.002727 0.000436 0.000568 -0.000549 4 C 0.029788 0.021666 -0.001655 0.001053 -0.004297 -0.000531 5 C -0.034028 0.033786 -0.000425 -0.000643 0.000596 0.000951 6 H -0.001337 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000004 -0.000453 0.000005 0.000000 0.000007 0.000010 8 H -0.000972 -0.000247 -0.000040 -0.000009 0.000144 0.000008 9 H -0.000659 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003025 0.003391 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007380 -0.006273 0.000118 -0.000101 0.000878 -0.000055 12 F -0.063533 0.014809 -0.000052 -0.000153 -0.000047 -0.000396 13 C 5.910633 -0.212790 -0.056921 -0.007599 -0.063285 0.408190 14 C -0.212790 5.461334 0.426724 0.384208 0.430496 -0.037764 15 H -0.056921 0.426724 0.575557 -0.031033 -0.034842 -0.005480 16 H -0.007599 0.384208 -0.031033 0.579857 -0.031256 -0.007508 17 H -0.063285 0.430496 -0.034842 -0.031256 0.573311 0.007671 18 H 0.408190 -0.037764 -0.005480 -0.007508 0.007671 0.572318 19 H 0.393482 -0.035489 0.007518 -0.008098 -0.004789 -0.031817 20 H -0.000861 0.004174 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006294 -0.009309 0.002335 -0.000078 0.000161 0.000775 19 20 21 1 C 0.001370 0.390726 0.397695 2 Si -0.008267 -0.046133 0.019458 3 C -0.013279 -0.003216 -0.016204 4 C -0.000719 0.014744 0.021049 5 C -0.000764 0.005776 -0.085501 6 H 0.000010 -0.001853 -0.011199 7 H 0.000005 -0.009004 0.007784 8 H 0.000038 -0.000138 0.000609 9 H -0.000004 -0.000196 -0.000092 10 H 0.000088 -0.000029 -0.000171 11 H 0.000712 0.000029 -0.000108 12 F 0.000985 -0.001229 0.000804 13 C 0.393482 -0.000861 0.006294 14 C -0.035489 0.004174 -0.009309 15 H 0.007518 -0.000063 0.002335 16 H -0.008098 -0.000002 -0.000078 17 H -0.004789 -0.000017 0.000161 18 H -0.031817 0.000079 0.000775 19 H 0.571026 -0.000090 -0.000058 20 H -0.000090 0.559728 -0.031361 21 H -0.000058 -0.031361 0.580831 Mulliken charges: 1 1 C -0.636955 2 Si 1.631577 3 C -0.721757 4 C -0.138678 5 C -0.215873 6 H 0.100781 7 H 0.113125 8 H 0.104745 9 H 0.100729 10 H 0.133068 11 H 0.113642 12 F -0.507547 13 C -0.527931 14 C -0.397594 15 H 0.117037 16 H 0.122047 17 H 0.120360 18 H 0.125866 19 H 0.128138 20 H 0.118936 21 H 0.116285 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401734 2 Si 1.631577 3 C -0.475047 4 C 0.066795 5 C -0.001967 12 F -0.507547 13 C -0.273927 14 C -0.038150 APT charges: 1 1 C -0.291403 2 Si 1.590336 3 C -0.290641 4 C 0.115910 5 C 0.116810 6 H -0.057714 7 H -0.039950 8 H -0.043532 9 H -0.054045 10 H -0.016176 11 H -0.003274 12 F -0.713578 13 C -0.273312 14 C 0.085187 15 H -0.014443 16 H -0.033120 17 H -0.014675 18 H -0.021424 19 H -0.022398 20 H -0.010520 21 H -0.008039 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309962 2 Si 1.590336 3 C -0.310092 4 C 0.018333 5 C 0.019146 12 F -0.713578 13 C -0.317134 14 C 0.022950 Electronic spatial extent (au): = 1261.2165 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1629 Y= -1.8896 Z= 0.2192 Tot= 1.9093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2387 YY= -63.3168 ZZ= -57.1620 XY= 0.8961 XZ= -0.1806 YZ= 0.5662 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6671 YY= -4.4110 ZZ= 1.7438 XY= 0.8961 XZ= -0.1806 YZ= 0.5662 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6103 YYY= 2.6057 ZZZ= -1.9575 XYY= 1.7485 XXY= 7.0824 XXZ= -1.6599 XZZ= -2.3520 YZZ= 6.5714 YYZ= 1.9404 XYZ= -1.0375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1757 YYYY= -477.0463 ZZZZ= -333.0881 XXXY= -3.2338 XXXZ= -3.1469 YYYX= -1.3952 YYYZ= 0.2070 ZZZX= 0.9960 ZZZY= -3.3386 XXYY= -232.4690 XXZZ= -211.1199 YYZZ= -123.8364 XXYZ= -2.4456 YYXZ= 1.2850 ZZXY= -1.2899 N-N= 4.865765648737D+02 E-N=-2.449455397659D+03 KE= 6.240371106888D+02 Exact polarizability: 102.738 -1.176 85.435 0.205 0.944 86.932 Approx polarizability: 131.131 -1.733 123.887 0.029 -0.119 124.138 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 0.000198306 0.000299577 0.000214258 2 14 -0.000070849 0.000068398 0.000027961 3 6 -0.000109679 -0.000388749 -0.000242631 4 6 0.000508104 -0.000120284 0.001435180 5 6 0.000359484 -0.000249005 -0.001267189 6 1 -0.000070253 0.000028315 0.000036008 7 1 -0.000233458 0.000319112 0.000630296 8 1 -0.000398006 -0.000013294 -0.000703445 9 1 -0.000104045 0.000030954 -0.000110165 10 1 0.000106342 -0.000030378 0.000086186 11 1 -0.000162711 0.000085823 -0.000001135 12 9 0.000003359 -0.000035164 -0.000007540 13 6 0.000000506 -0.000009813 0.000010270 14 6 0.000013577 0.000009262 -0.000001422 15 1 -0.000001980 -0.000000517 -0.000000137 16 1 0.000001893 -0.000006227 -0.000007812 17 1 -0.000010242 -0.000006665 -0.000002830 18 1 0.000008328 0.000007218 0.000000658 19 1 0.000006007 0.000002412 -0.000000922 20 1 -0.000140276 0.000078873 -0.000014330 21 1 0.000095595 -0.000069847 -0.000081259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435180 RMS 0.000305434 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 486.5759789291 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000019 -0.000191 0.000022 Rot= 1.000000 -0.000000 -0.000002 -0.000029 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) = -626.034449761 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.62865266D+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= 6.63D+01 1.75D+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= 4.45D+00 2.82D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.09D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.45D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 5.23D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10969 -24.64787 -10.17172 -10.17084 -10.17068 Alpha occ. eigenvalues -- -10.16113 -10.15277 -10.15255 -5.27966 -3.64046 Alpha occ. eigenvalues -- -3.63693 -3.63626 -1.16481 -0.80768 -0.76298 Alpha occ. eigenvalues -- -0.71197 -0.65127 -0.62421 -0.57001 -0.51310 Alpha occ. eigenvalues -- -0.47214 -0.46859 -0.45062 -0.43844 -0.43134 Alpha occ. eigenvalues -- -0.42230 -0.41153 -0.37884 -0.37636 -0.36816 Alpha occ. eigenvalues -- -0.35897 -0.35467 -0.34034 -0.33044 -0.28897 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00793 0.01410 0.01738 0.02561 Alpha virt. eigenvalues -- 0.03852 0.04261 0.04936 0.05365 0.05670 Alpha virt. eigenvalues -- 0.06880 0.07182 0.07513 0.08868 0.09007 Alpha virt. eigenvalues -- 0.09891 0.10226 0.10449 0.10898 0.12183 Alpha virt. eigenvalues -- 0.12251 0.12920 0.13103 0.13630 0.14205 Alpha virt. eigenvalues -- 0.14388 0.14941 0.15255 0.16146 0.17418 Alpha virt. eigenvalues -- 0.17556 0.18216 0.19567 0.20341 0.20787 Alpha virt. eigenvalues -- 0.21182 0.21949 0.22999 0.23805 0.24744 Alpha virt. eigenvalues -- 0.25466 0.26350 0.27774 0.28754 0.29157 Alpha virt. eigenvalues -- 0.29826 0.30375 0.31742 0.33197 0.34115 Alpha virt. eigenvalues -- 0.34228 0.34809 0.35667 0.36664 0.38197 Alpha virt. eigenvalues -- 0.38778 0.39378 0.41728 0.42034 0.43347 Alpha virt. eigenvalues -- 0.44570 0.46459 0.46955 0.47252 0.48666 Alpha virt. eigenvalues -- 0.52121 0.53062 0.53801 0.54502 0.55806 Alpha virt. eigenvalues -- 0.56754 0.57612 0.59152 0.60163 0.61159 Alpha virt. eigenvalues -- 0.62006 0.62505 0.63770 0.64076 0.65580 Alpha virt. eigenvalues -- 0.66368 0.67397 0.67795 0.70182 0.71187 Alpha virt. eigenvalues -- 0.71530 0.72976 0.73731 0.74231 0.74968 Alpha virt. eigenvalues -- 0.75097 0.75318 0.77344 0.78781 0.81018 Alpha virt. eigenvalues -- 0.82269 0.84543 0.87340 0.89127 0.90609 Alpha virt. eigenvalues -- 0.91378 0.93556 0.95338 0.96954 1.01119 Alpha virt. eigenvalues -- 1.02387 1.04583 1.05756 1.07095 1.09985 Alpha virt. eigenvalues -- 1.12113 1.14537 1.17251 1.19026 1.20868 Alpha virt. eigenvalues -- 1.23272 1.23728 1.25533 1.27674 1.29243 Alpha virt. eigenvalues -- 1.30071 1.31247 1.31642 1.34052 1.38598 Alpha virt. eigenvalues -- 1.38851 1.39740 1.39987 1.41721 1.45655 Alpha virt. eigenvalues -- 1.47474 1.48618 1.49195 1.50203 1.52306 Alpha virt. eigenvalues -- 1.58038 1.66635 1.67293 1.69500 1.70926 Alpha virt. eigenvalues -- 1.72919 1.76235 1.79928 1.81876 1.83505 Alpha virt. eigenvalues -- 1.84402 1.85714 1.86260 1.88320 1.89839 Alpha virt. eigenvalues -- 1.92627 1.94829 1.96307 1.98971 2.01768 Alpha virt. eigenvalues -- 2.04193 2.07639 2.09462 2.13517 2.14733 Alpha virt. eigenvalues -- 2.16206 2.17512 2.21130 2.22217 2.23649 Alpha virt. eigenvalues -- 2.25196 2.26051 2.26576 2.28120 2.30254 Alpha virt. eigenvalues -- 2.32195 2.33033 2.35849 2.36265 2.38024 Alpha virt. eigenvalues -- 2.40353 2.41722 2.44618 2.45014 2.47076 Alpha virt. eigenvalues -- 2.52341 2.55868 2.56866 2.61373 2.64044 Alpha virt. eigenvalues -- 2.72699 2.74228 2.74775 2.77020 2.78304 Alpha virt. eigenvalues -- 2.80652 2.81592 2.82779 2.83727 2.85070 Alpha virt. eigenvalues -- 2.86588 2.89637 2.91897 2.99959 3.02767 Alpha virt. eigenvalues -- 3.11948 3.19985 3.21968 3.23105 3.25823 Alpha virt. eigenvalues -- 3.27564 3.28631 3.32053 3.34354 3.38454 Alpha virt. eigenvalues -- 3.38653 3.40918 3.44190 3.44987 3.45785 Alpha virt. eigenvalues -- 3.49129 3.51479 3.53053 3.55051 3.55881 Alpha virt. eigenvalues -- 3.56959 3.59738 3.61085 3.62667 3.63848 Alpha virt. eigenvalues -- 3.64863 3.66588 3.68756 3.74366 3.75848 Alpha virt. eigenvalues -- 3.79420 3.81484 3.86274 3.89839 3.92631 Alpha virt. eigenvalues -- 4.18893 4.19549 4.21276 4.22463 4.23289 Alpha virt. eigenvalues -- 4.27899 4.31320 4.39740 4.41933 4.42555 Alpha virt. eigenvalues -- 4.46284 5.98016 6.39842 6.43012 6.48867 Alpha virt. eigenvalues -- 9.10146 9.10409 9.22898 9.28029 9.46731 Alpha virt. eigenvalues -- 11.54146 11.68312 11.73864 23.84951 23.89960 Alpha virt. eigenvalues -- 23.96679 23.99114 24.01712 24.05157 66.89881 Alpha virt. eigenvalues -- 141.47706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565964 0.298579 0.092802 -0.119479 0.138921 -0.027206 2 Si 0.298579 11.494671 0.259322 -0.067328 -0.129927 -0.003152 3 C 0.092802 0.259322 5.710386 0.046406 -0.023842 0.011730 4 C -0.119479 -0.067328 0.046406 5.392937 0.110154 -0.037356 5 C 0.138921 -0.129927 -0.023842 0.110154 5.464496 0.412110 6 H -0.027206 -0.003152 0.011730 -0.037356 0.412110 0.606356 7 H -0.058445 0.025295 -0.015593 -0.032902 0.417735 -0.039864 8 H -0.000757 0.023682 -0.075889 0.468490 -0.076244 -0.008183 9 H 0.013340 0.002186 -0.017922 0.386523 -0.027409 -0.000990 10 H -0.010082 -0.016126 0.392518 -0.040001 0.015243 -0.000183 11 H -0.005463 -0.024333 0.394978 -0.029494 0.016801 -0.000181 12 F 0.034379 0.309045 0.027398 -0.021014 -0.021098 -0.000085 13 C -0.042506 0.287723 -0.027386 0.029671 -0.034489 -0.001344 14 C -0.020349 -0.043011 -0.017931 0.021815 0.033853 0.000584 15 H -0.002745 0.006327 -0.002605 -0.001670 -0.000347 0.000026 16 H 0.001413 -0.002563 0.000458 0.001038 -0.000636 -0.000002 17 H -0.002077 0.006184 0.000448 -0.004184 0.000610 0.000003 18 H -0.008952 -0.022879 -0.000560 -0.000520 0.000990 -0.000000 19 H 0.001401 -0.008436 -0.013273 -0.000722 -0.000759 0.000010 20 H 0.390927 -0.046002 -0.003143 0.014629 0.005542 -0.001845 21 H 0.397657 0.019395 -0.016296 0.021355 -0.085755 -0.011238 7 8 9 10 11 12 1 C -0.058445 -0.000757 0.013340 -0.010082 -0.005463 0.034379 2 Si 0.025295 0.023682 0.002186 -0.016126 -0.024333 0.309045 3 C -0.015593 -0.075889 -0.017922 0.392518 0.394978 0.027398 4 C -0.032902 0.468490 0.386523 -0.040001 -0.029494 -0.021014 5 C 0.417735 -0.076244 -0.027409 0.015243 0.016801 -0.021098 6 H -0.039864 -0.008183 -0.000990 -0.000183 -0.000181 -0.000085 7 H 0.592646 0.007953 -0.008212 0.000926 -0.000212 -0.000995 8 H 0.007953 0.600069 -0.039823 0.007413 -0.010783 -0.000141 9 H -0.008212 -0.039823 0.604906 -0.011759 -0.000574 -0.000025 10 H 0.000926 0.007413 -0.011759 0.561454 -0.030104 -0.002428 11 H -0.000212 -0.010783 -0.000574 -0.030104 0.572362 0.000760 12 F -0.000995 -0.000141 -0.000025 -0.002428 0.000760 9.230541 13 C 0.000011 -0.000979 -0.000663 -0.003039 0.007303 -0.063485 14 C -0.000451 -0.000243 -0.000054 0.003385 -0.006228 0.014793 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000151 17 H 0.000006 0.000147 0.000030 0.000001 0.000867 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000398 19 H 0.000005 0.000039 -0.000004 0.000088 0.000716 0.000986 20 H -0.009018 -0.000133 -0.000195 -0.000029 0.000028 -0.001214 21 H 0.007828 0.000597 -0.000094 -0.000172 -0.000105 0.000799 13 14 15 16 17 18 1 C -0.042506 -0.020349 -0.002745 0.001413 -0.002077 -0.008952 2 Si 0.287723 -0.043011 0.006327 -0.002563 0.006184 -0.022879 3 C -0.027386 -0.017931 -0.002605 0.000458 0.000448 -0.000560 4 C 0.029671 0.021815 -0.001670 0.001038 -0.004184 -0.000520 5 C -0.034489 0.033853 -0.000347 -0.000636 0.000610 0.000990 6 H -0.001344 0.000584 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000011 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000979 -0.000243 -0.000040 -0.000009 0.000147 0.000008 9 H -0.000663 -0.000054 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003039 0.003385 -0.000029 0.000002 0.000001 -0.000050 11 H 0.007303 -0.006228 0.000118 -0.000101 0.000867 -0.000055 12 F -0.063485 0.014793 -0.000051 -0.000151 -0.000046 -0.000398 13 C 5.911025 -0.214934 -0.056658 -0.007323 -0.062944 0.408267 14 C -0.214934 5.463625 0.427045 0.384273 0.430680 -0.037800 15 H -0.056658 0.427045 0.575586 -0.031266 -0.035205 -0.005459 16 H -0.007323 0.384273 -0.031266 0.579897 -0.031501 -0.007491 17 H -0.062944 0.430680 -0.035205 -0.031501 0.573535 0.007652 18 H 0.408267 -0.037800 -0.005459 -0.007491 0.007652 0.572202 19 H 0.393644 -0.035545 0.007498 -0.008078 -0.004775 -0.031784 20 H -0.000936 0.004183 -0.000062 -0.000002 -0.000017 0.000080 21 H 0.006359 -0.009270 0.002308 -0.000078 0.000161 0.000775 19 20 21 1 C 0.001401 0.390927 0.397657 2 Si -0.008436 -0.046002 0.019395 3 C -0.013273 -0.003143 -0.016296 4 C -0.000722 0.014629 0.021355 5 C -0.000759 0.005542 -0.085755 6 H 0.000010 -0.001845 -0.011238 7 H 0.000005 -0.009018 0.007828 8 H 0.000039 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000094 10 H 0.000088 -0.000029 -0.000172 11 H 0.000716 0.000028 -0.000105 12 F 0.000986 -0.001214 0.000799 13 C 0.393644 -0.000936 0.006359 14 C -0.035545 0.004183 -0.009270 15 H 0.007498 -0.000062 0.002308 16 H -0.008078 -0.000002 -0.000078 17 H -0.004775 -0.000017 0.000161 18 H -0.031784 0.000080 0.000775 19 H 0.570909 -0.000090 -0.000058 20 H -0.000090 0.559603 -0.031263 21 H -0.000058 -0.031263 0.580735 Mulliken charges: 1 1 C -0.637325 2 Si 1.631347 3 C -0.722006 4 C -0.138346 5 C -0.215949 6 H 0.100809 7 H 0.113273 8 H 0.104827 9 H 0.100734 10 H 0.132973 11 H 0.113699 12 F -0.507572 13 C -0.527318 14 C -0.398420 15 H 0.117225 16 H 0.122119 17 H 0.120426 18 H 0.125957 19 H 0.128227 20 H 0.118958 21 H 0.116361 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402006 2 Si 1.631347 3 C -0.475333 4 C 0.067214 5 C -0.001866 12 F -0.507572 13 C -0.273135 14 C -0.038650 APT charges: 1 1 C -0.291450 2 Si 1.590307 3 C -0.290692 4 C 0.116004 5 C 0.116861 6 H -0.057660 7 H -0.039689 8 H -0.043277 9 H -0.053972 10 H -0.016286 11 H -0.003239 12 F -0.713582 13 C -0.273352 14 C 0.086005 15 H -0.015027 16 H -0.033888 17 H -0.015320 18 H -0.021075 19 H -0.022081 20 H -0.010531 21 H -0.008055 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310036 2 Si 1.590307 3 C -0.310218 4 C 0.018755 5 C 0.019511 12 F -0.713582 13 C -0.316508 14 C 0.021770 Electronic spatial extent (au): = 1261.2611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1612 Y= -1.8913 Z= 0.2199 Tot= 1.9108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2538 YY= -63.2748 ZZ= -57.1794 XY= 0.9123 XZ= -0.1733 YZ= 0.5800 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6489 YY= -4.3721 ZZ= 1.7233 XY= 0.9123 XZ= -0.1733 YZ= 0.5800 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5305 YYY= 2.5051 ZZZ= -1.9569 XYY= 1.6746 XXY= 7.0938 XXZ= -1.6387 XZZ= -2.3355 YZZ= 6.5886 YYZ= 1.9408 XYZ= -1.0082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6957 YYYY= -476.8317 ZZZZ= -333.1889 XXXY= -3.2118 XXXZ= -3.0811 YYYX= -1.1679 YYYZ= 0.2079 ZZZX= 1.0119 ZZZY= -3.3353 XXYY= -232.2608 XXZZ= -211.0911 YYZZ= -123.8424 XXYZ= -2.4316 YYXZ= 1.2345 ZZXY= -1.3489 N-N= 4.865759789291D+02 E-N=-2.449453898397D+03 KE= 6.240375070387D+02 Exact polarizability: 102.744 -1.174 85.451 0.211 0.955 86.915 Approx polarizability: 131.151 -1.740 123.923 0.044 -0.093 124.085 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 0.000023998 -0.000012666 -0.000034719 2 14 0.000096860 -0.000049232 0.000002210 3 6 0.000010058 -0.000026139 0.000084162 4 6 0.000008377 0.000014326 0.000052734 5 6 0.000015312 0.000024071 -0.000037181 6 1 -0.000015344 -0.000003612 0.000007268 7 1 0.000000372 0.000001146 -0.000004195 8 1 -0.000010441 0.000000973 -0.000017877 9 1 -0.000006922 0.000003740 -0.000007397 10 1 -0.000029986 -0.000023423 -0.000052981 11 1 0.000008215 0.000051648 -0.000047859 12 9 -0.000021185 -0.000008066 0.000004882 13 6 -0.000007194 -0.000045749 0.000002175 14 6 -0.000336741 -0.002025711 0.000175186 15 1 0.000272289 0.000681595 0.000210246 16 1 -0.000178497 0.000716172 -0.000059819 17 1 0.000259254 0.000640927 -0.000330311 18 1 -0.000024745 0.000026044 -0.000025769 19 1 -0.000024026 0.000032742 0.000024996 20 1 -0.000014271 -0.000025153 0.000025748 21 1 -0.000025383 0.000026369 0.000028500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025711 RMS 0.000308955 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 486.5821162440 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000019 0.000191 -0.000022 Rot= 1.000000 0.000000 0.000002 0.000029 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) = -626.034449812 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 0.63084960D+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= 6.63D+01 1.75D+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= 4.46D+00 2.19D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.13D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.07D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.51D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-13 5.14D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10959 -24.64777 -10.17175 -10.17087 -10.17083 Alpha occ. eigenvalues -- -10.16086 -10.15279 -10.15256 -5.27956 -3.64036 Alpha occ. eigenvalues -- -3.63684 -3.63616 -1.16471 -0.80771 -0.76286 Alpha occ. eigenvalues -- -0.71200 -0.65123 -0.62366 -0.57006 -0.51302 Alpha occ. eigenvalues -- -0.47217 -0.46862 -0.45107 -0.43894 -0.43130 Alpha occ. eigenvalues -- -0.42202 -0.41153 -0.37820 -0.37596 -0.36807 Alpha occ. eigenvalues -- -0.35945 -0.35477 -0.34042 -0.33045 -0.28893 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00842 0.00788 0.01419 0.01733 0.02556 Alpha virt. eigenvalues -- 0.03858 0.04257 0.04942 0.05357 0.05666 Alpha virt. eigenvalues -- 0.06869 0.07179 0.07504 0.08869 0.09006 Alpha virt. eigenvalues -- 0.09893 0.10219 0.10443 0.10898 0.12180 Alpha virt. eigenvalues -- 0.12247 0.12930 0.13108 0.13628 0.14214 Alpha virt. eigenvalues -- 0.14394 0.14940 0.15256 0.16145 0.17428 Alpha virt. eigenvalues -- 0.17636 0.18214 0.19564 0.20329 0.20769 Alpha virt. eigenvalues -- 0.21182 0.21881 0.22960 0.23726 0.24733 Alpha virt. eigenvalues -- 0.25460 0.26359 0.27781 0.28777 0.29163 Alpha virt. eigenvalues -- 0.29821 0.30379 0.31740 0.33214 0.34112 Alpha virt. eigenvalues -- 0.34249 0.34830 0.35663 0.36656 0.38198 Alpha virt. eigenvalues -- 0.38774 0.39353 0.41736 0.42012 0.43327 Alpha virt. eigenvalues -- 0.44563 0.46511 0.46947 0.47232 0.48657 Alpha virt. eigenvalues -- 0.52116 0.53017 0.53802 0.54445 0.55799 Alpha virt. eigenvalues -- 0.56764 0.57593 0.59121 0.60159 0.61176 Alpha virt. eigenvalues -- 0.62025 0.62485 0.63760 0.64065 0.65506 Alpha virt. eigenvalues -- 0.66375 0.67395 0.67761 0.70192 0.71169 Alpha virt. eigenvalues -- 0.71517 0.72951 0.73655 0.74199 0.74963 Alpha virt. eigenvalues -- 0.75105 0.75289 0.77358 0.78804 0.81022 Alpha virt. eigenvalues -- 0.82265 0.84574 0.87348 0.89123 0.90796 Alpha virt. eigenvalues -- 0.91412 0.93632 0.95353 0.96960 1.01135 Alpha virt. eigenvalues -- 1.02403 1.04566 1.05681 1.07061 1.09980 Alpha virt. eigenvalues -- 1.12126 1.14536 1.17315 1.18892 1.20843 Alpha virt. eigenvalues -- 1.23240 1.23713 1.25483 1.27675 1.29212 Alpha virt. eigenvalues -- 1.30139 1.31269 1.31596 1.34055 1.38571 Alpha virt. eigenvalues -- 1.38817 1.39741 1.39984 1.41719 1.45621 Alpha virt. eigenvalues -- 1.47136 1.48543 1.49184 1.50195 1.52299 Alpha virt. eigenvalues -- 1.58022 1.66683 1.67341 1.69534 1.70788 Alpha virt. eigenvalues -- 1.72889 1.76185 1.79947 1.81796 1.83156 Alpha virt. eigenvalues -- 1.84404 1.85564 1.86229 1.88294 1.89884 Alpha virt. eigenvalues -- 1.92620 1.94663 1.96142 1.99046 2.01781 Alpha virt. eigenvalues -- 2.04234 2.07638 2.09455 2.13622 2.14791 Alpha virt. eigenvalues -- 2.16238 2.17837 2.21139 2.22201 2.23674 Alpha virt. eigenvalues -- 2.25224 2.26043 2.26514 2.28137 2.30137 Alpha virt. eigenvalues -- 2.32078 2.33043 2.35834 2.36164 2.37836 Alpha virt. eigenvalues -- 2.40360 2.41733 2.44375 2.44876 2.46853 Alpha virt. eigenvalues -- 2.52163 2.55781 2.56840 2.61338 2.64201 Alpha virt. eigenvalues -- 2.72383 2.74245 2.74755 2.77033 2.78323 Alpha virt. eigenvalues -- 2.80553 2.81581 2.82759 2.83610 2.85185 Alpha virt. eigenvalues -- 2.86563 2.89638 2.91914 2.99940 3.02726 Alpha virt. eigenvalues -- 3.11882 3.20011 3.22002 3.23056 3.25864 Alpha virt. eigenvalues -- 3.27584 3.28631 3.31978 3.34398 3.38727 Alpha virt. eigenvalues -- 3.39053 3.41169 3.44337 3.45059 3.45838 Alpha virt. eigenvalues -- 3.49123 3.51624 3.53071 3.55013 3.55885 Alpha virt. eigenvalues -- 3.56942 3.59732 3.61064 3.62669 3.63839 Alpha virt. eigenvalues -- 3.64856 3.66617 3.68750 3.74350 3.75848 Alpha virt. eigenvalues -- 3.79435 3.81489 3.86327 3.89814 3.92628 Alpha virt. eigenvalues -- 4.18831 4.19455 4.21246 4.22561 4.23535 Alpha virt. eigenvalues -- 4.27876 4.31302 4.39557 4.41673 4.42369 Alpha virt. eigenvalues -- 4.46303 5.98010 6.39851 6.43020 6.48874 Alpha virt. eigenvalues -- 9.10151 9.10419 9.22905 9.28034 9.46737 Alpha virt. eigenvalues -- 11.54146 11.68295 11.73874 23.84948 23.89968 Alpha virt. eigenvalues -- 23.96663 23.99099 24.01555 24.05154 66.89883 Alpha virt. eigenvalues -- 141.47708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565546 0.297464 0.093354 -0.119779 0.139512 -0.027226 2 Si 0.297464 11.498023 0.257981 -0.067146 -0.130810 -0.003148 3 C 0.093354 0.257981 5.710002 0.046259 -0.022979 0.011739 4 C -0.119779 -0.067146 0.046259 5.393094 0.109889 -0.037420 5 C 0.139512 -0.130810 -0.022979 0.109889 5.464451 0.412169 6 H -0.027226 -0.003148 0.011739 -0.037420 0.412169 0.606360 7 H -0.058445 0.025326 -0.015511 -0.032964 0.417703 -0.039849 8 H -0.000800 0.023548 -0.075772 0.468332 -0.076049 -0.008185 9 H 0.013406 0.002211 -0.018078 0.386693 -0.027510 -0.000990 10 H -0.010169 -0.016261 0.392811 -0.040098 0.015402 -0.000183 11 H -0.005359 -0.024215 0.394768 -0.029236 0.016588 -0.000180 12 F 0.034520 0.308378 0.027544 -0.020982 -0.021087 -0.000085 13 C -0.043049 0.287056 -0.028010 0.030266 -0.033721 -0.001343 14 C -0.019737 -0.043859 -0.017073 0.021254 0.033575 0.000583 15 H -0.002724 0.007083 -0.002795 -0.001683 -0.000513 0.000027 16 H 0.001400 -0.002499 0.000407 0.001077 -0.000649 -0.000002 17 H -0.002228 0.006748 0.000641 -0.004379 0.000588 0.000003 18 H -0.008898 -0.022744 -0.000566 -0.000525 0.000950 -0.000000 19 H 0.001366 -0.008092 -0.013264 -0.000748 -0.000789 0.000011 20 H 0.391014 -0.046066 -0.003218 0.014671 0.005609 -0.001845 21 H 0.397514 0.019699 -0.016221 0.021316 -0.085887 -0.011236 7 8 9 10 11 12 1 C -0.058445 -0.000800 0.013406 -0.010169 -0.005359 0.034520 2 Si 0.025326 0.023548 0.002211 -0.016261 -0.024215 0.308378 3 C -0.015511 -0.075772 -0.018078 0.392811 0.394768 0.027544 4 C -0.032964 0.468332 0.386693 -0.040098 -0.029236 -0.020982 5 C 0.417703 -0.076049 -0.027510 0.015402 0.016588 -0.021087 6 H -0.039849 -0.008185 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592579 0.007947 -0.008207 0.000919 -0.000212 -0.000993 8 H 0.007947 0.600059 -0.039812 0.007414 -0.010801 -0.000140 9 H -0.008207 -0.039812 0.604860 -0.011744 -0.000570 -0.000025 10 H 0.000919 0.007414 -0.011744 0.561347 -0.030202 -0.002442 11 H -0.000212 -0.010801 -0.000570 -0.030202 0.572603 0.000764 12 F -0.000993 -0.000140 -0.000025 -0.002442 0.000764 9.230919 13 C -0.000007 -0.000988 -0.000657 -0.003004 0.007368 -0.063636 14 C -0.000448 -0.000179 -0.000060 0.003405 -0.006360 0.014871 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000053 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000155 17 H 0.000007 0.000143 0.000031 -0.000001 0.000887 -0.000049 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000396 19 H 0.000005 0.000038 -0.000004 0.000087 0.000712 0.000988 20 H -0.009016 -0.000133 -0.000195 -0.000027 0.000028 -0.001229 21 H 0.007832 0.000597 -0.000095 -0.000171 -0.000108 0.000805 13 14 15 16 17 18 1 C -0.043049 -0.019737 -0.002724 0.001400 -0.002228 -0.008898 2 Si 0.287056 -0.043859 0.007083 -0.002499 0.006748 -0.022744 3 C -0.028010 -0.017073 -0.002795 0.000407 0.000641 -0.000566 4 C 0.030266 0.021254 -0.001683 0.001077 -0.004379 -0.000525 5 C -0.033721 0.033575 -0.000513 -0.000649 0.000588 0.000950 6 H -0.001343 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000007 -0.000448 0.000005 0.000000 0.000007 0.000010 8 H -0.000988 -0.000179 -0.000040 -0.000009 0.000143 0.000008 9 H -0.000657 -0.000060 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003004 0.003405 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007368 -0.006360 0.000119 -0.000100 0.000887 -0.000055 12 F -0.063636 0.014871 -0.000053 -0.000155 -0.000049 -0.000396 13 C 5.910533 -0.211044 -0.057239 -0.007816 -0.063592 0.408102 14 C -0.211044 5.459618 0.426429 0.384082 0.430204 -0.037721 15 H -0.057239 0.426429 0.575465 -0.030794 -0.034498 -0.005497 16 H -0.007816 0.384082 -0.030794 0.579848 -0.031041 -0.007528 17 H -0.063592 0.430204 -0.034498 -0.031041 0.573319 0.007694 18 H 0.408102 -0.037721 -0.005497 -0.007528 0.007694 0.572467 19 H 0.393368 -0.035495 0.007541 -0.008121 -0.004805 -0.031854 20 H -0.000855 0.004166 -0.000065 -0.000002 -0.000017 0.000079 21 H 0.006348 -0.009408 0.002367 -0.000077 0.000162 0.000771 19 20 21 1 C 0.001366 0.391014 0.397514 2 Si -0.008092 -0.046066 0.019699 3 C -0.013264 -0.003218 -0.016221 4 C -0.000748 0.014671 0.021316 5 C -0.000789 0.005609 -0.085887 6 H 0.000011 -0.001845 -0.011236 7 H 0.000005 -0.009016 0.007832 8 H 0.000038 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000027 -0.000171 11 H 0.000712 0.000028 -0.000108 12 F 0.000988 -0.001229 0.000805 13 C 0.393368 -0.000855 0.006348 14 C -0.035495 0.004166 -0.009408 15 H 0.007541 -0.000065 0.002367 16 H -0.008121 -0.000002 -0.000077 17 H -0.004805 -0.000017 0.000162 18 H -0.031854 0.000079 0.000771 19 H 0.571189 -0.000091 -0.000057 20 H -0.000091 0.559552 -0.031339 21 H -0.000057 -0.031339 0.581115 Mulliken charges: 1 1 C -0.636682 2 Si 1.631323 3 C -0.722019 4 C -0.137890 5 C -0.216443 6 H 0.100802 7 H 0.113316 8 H 0.104823 9 H 0.100742 10 H 0.132996 11 H 0.113560 12 F -0.507517 13 C -0.528079 14 C -0.396803 15 H 0.116896 16 H 0.121979 17 H 0.120184 18 H 0.125745 19 H 0.128014 20 H 0.118979 21 H 0.116074 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401629 2 Si 1.631323 3 C -0.475462 4 C 0.067675 5 C -0.002325 12 F -0.507517 13 C -0.274320 14 C -0.037744 APT charges: 1 1 C -0.291414 2 Si 1.589781 3 C -0.290724 4 C 0.115998 5 C 0.116833 6 H -0.057635 7 H -0.039607 8 H -0.043256 9 H -0.053947 10 H -0.016359 11 H -0.003390 12 F -0.713659 13 C -0.273361 14 C 0.084362 15 H -0.013811 16 H -0.032372 17 H -0.014108 18 H -0.021775 19 H -0.022776 20 H -0.010557 21 H -0.008222 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310194 2 Si 1.589781 3 C -0.310473 4 C 0.018795 5 C 0.019591 12 F -0.713659 13 C -0.317912 14 C 0.024071 Electronic spatial extent (au): = 1261.1059 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1619 Y= -1.8882 Z= 0.2194 Tot= 1.9078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2308 YY= -63.3401 ZZ= -57.1573 XY= 0.8946 XZ= -0.1727 YZ= 0.5866 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6786 YY= -4.4307 ZZ= 1.7521 XY= 0.8946 XZ= -0.1727 YZ= 0.5866 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6903 YYY= 2.6763 ZZZ= -1.9497 XYY= 1.8419 XXY= 7.1244 XXZ= -1.6391 XZZ= -2.3558 YZZ= 6.5465 YYZ= 1.9157 XYZ= -1.0237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.8045 YYYY= -477.2238 ZZZZ= -333.1423 XXXY= -3.1415 XXXZ= -3.0972 YYYX= -1.6250 YYYZ= 0.2680 ZZZX= 0.9790 ZZZY= -3.3590 XXYY= -232.6688 XXZZ= -211.0625 YYZZ= -123.8002 XXYZ= -2.3877 YYXZ= 1.2979 ZZXY= -1.2618 N-N= 4.865821162440D+02 E-N=-2.449468468399D+03 KE= 6.240373115062D+02 Exact polarizability: 102.757 -1.184 85.430 0.212 0.956 86.927 Approx polarizability: 131.175 -1.744 123.890 0.045 -0.091 124.124 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 -0.000023950 0.000010038 0.000035948 2 14 -0.000095835 0.000049614 -0.000000619 3 6 -0.000010301 0.000028951 -0.000083956 4 6 -0.000008507 -0.000013065 -0.000053895 5 6 -0.000015334 -0.000025457 0.000036920 6 1 0.000015410 0.000000987 -0.000008453 7 1 -0.000000230 -0.000002052 0.000005944 8 1 0.000010302 -0.000000312 0.000014601 9 1 0.000006795 -0.000001478 0.000005624 10 1 0.000029737 0.000027224 0.000054747 11 1 -0.000008312 -0.000047600 0.000047089 12 9 0.000021245 0.000008551 0.000000119 13 6 0.000007976 0.000053304 -0.000001618 14 6 0.000332066 0.001995044 -0.000174606 15 1 -0.000276392 -0.000675800 -0.000222558 16 1 0.000189616 -0.000710693 0.000056970 17 1 -0.000263135 -0.000630232 0.000335929 18 1 0.000024884 -0.000027389 0.000027860 19 1 0.000024001 -0.000030678 -0.000023309 20 1 0.000014388 0.000021107 -0.000023441 21 1 0.000025576 -0.000030066 -0.000029297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995044 RMS 0.000305384 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 486.5783576180 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000084 -0.000020 -0.000123 Rot= 1.000000 0.000003 -0.000016 -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) = -626.034449165 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 0.63000764D+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= 6.63D+01 1.75D+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= 4.46D+00 2.54D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.80D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-13 5.32D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.19D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10963 -24.64786 -10.17172 -10.17081 -10.17077 Alpha occ. eigenvalues -- -10.16101 -10.15284 -10.15256 -5.27960 -3.64040 Alpha occ. eigenvalues -- -3.63688 -3.63620 -1.16480 -0.80765 -0.76293 Alpha occ. eigenvalues -- -0.71197 -0.65121 -0.62390 -0.56997 -0.51298 Alpha occ. eigenvalues -- -0.47220 -0.46852 -0.45104 -0.43869 -0.43143 Alpha occ. eigenvalues -- -0.42219 -0.41173 -0.37840 -0.37620 -0.36845 Alpha occ. eigenvalues -- -0.35938 -0.35444 -0.34018 -0.33049 -0.28889 Alpha occ. eigenvalues -- -0.28340 Alpha virt. eigenvalues -- -0.00843 0.00789 0.01412 0.01740 0.02562 Alpha virt. eigenvalues -- 0.03854 0.04260 0.04941 0.05360 0.05660 Alpha virt. eigenvalues -- 0.06876 0.07182 0.07510 0.08866 0.09004 Alpha virt. eigenvalues -- 0.09880 0.10221 0.10447 0.10896 0.12184 Alpha virt. eigenvalues -- 0.12252 0.12924 0.13095 0.13626 0.14213 Alpha virt. eigenvalues -- 0.14392 0.14941 0.15255 0.16143 0.17423 Alpha virt. eigenvalues -- 0.17611 0.18218 0.19560 0.20330 0.20788 Alpha virt. eigenvalues -- 0.21192 0.21911 0.22980 0.23753 0.24754 Alpha virt. eigenvalues -- 0.25461 0.26362 0.27756 0.28763 0.29156 Alpha virt. eigenvalues -- 0.29809 0.30368 0.31756 0.33185 0.34092 Alpha virt. eigenvalues -- 0.34239 0.34817 0.35676 0.36657 0.38209 Alpha virt. eigenvalues -- 0.38777 0.39357 0.41722 0.42023 0.43343 Alpha virt. eigenvalues -- 0.44549 0.46489 0.46949 0.47235 0.48642 Alpha virt. eigenvalues -- 0.52146 0.53039 0.53788 0.54471 0.55799 Alpha virt. eigenvalues -- 0.56754 0.57602 0.59159 0.60144 0.61162 Alpha virt. eigenvalues -- 0.62016 0.62506 0.63757 0.64099 0.65542 Alpha virt. eigenvalues -- 0.66387 0.67390 0.67796 0.70186 0.71167 Alpha virt. eigenvalues -- 0.71530 0.72974 0.73682 0.74211 0.74965 Alpha virt. eigenvalues -- 0.75093 0.75311 0.77317 0.78792 0.81013 Alpha virt. eigenvalues -- 0.82274 0.84592 0.87357 0.89120 0.90733 Alpha virt. eigenvalues -- 0.91402 0.93589 0.95354 0.96986 1.01200 Alpha virt. eigenvalues -- 1.02385 1.04581 1.05696 1.07090 1.09976 Alpha virt. eigenvalues -- 1.12089 1.14497 1.17258 1.18940 1.20862 Alpha virt. eigenvalues -- 1.23265 1.23711 1.25526 1.27676 1.29212 Alpha virt. eigenvalues -- 1.30090 1.31236 1.31621 1.34050 1.38595 Alpha virt. eigenvalues -- 1.38771 1.39736 1.39976 1.41736 1.45628 Alpha virt. eigenvalues -- 1.47310 1.48621 1.49177 1.50208 1.52316 Alpha virt. eigenvalues -- 1.58038 1.66602 1.67296 1.69453 1.70800 Alpha virt. eigenvalues -- 1.72912 1.76209 1.79957 1.81860 1.83336 Alpha virt. eigenvalues -- 1.84303 1.85560 1.86213 1.88363 1.89835 Alpha virt. eigenvalues -- 1.92634 1.94699 1.96135 1.99016 2.01853 Alpha virt. eigenvalues -- 2.04241 2.07642 2.09468 2.13619 2.14810 Alpha virt. eigenvalues -- 2.16243 2.17714 2.21118 2.22207 2.23650 Alpha virt. eigenvalues -- 2.25218 2.26063 2.26556 2.27988 2.30182 Alpha virt. eigenvalues -- 2.32128 2.32980 2.35729 2.36191 2.37919 Alpha virt. eigenvalues -- 2.40390 2.41654 2.44478 2.44996 2.46949 Alpha virt. eigenvalues -- 2.52242 2.55844 2.56884 2.61360 2.64127 Alpha virt. eigenvalues -- 2.72549 2.74220 2.74722 2.77083 2.78303 Alpha virt. eigenvalues -- 2.80567 2.81596 2.82813 2.83675 2.85054 Alpha virt. eigenvalues -- 2.86569 2.89590 2.91897 2.99955 3.02789 Alpha virt. eigenvalues -- 3.11911 3.19988 3.21867 3.23053 3.25816 Alpha virt. eigenvalues -- 3.27589 3.28663 3.32017 3.34404 3.38601 Alpha virt. eigenvalues -- 3.38847 3.41046 3.44245 3.45045 3.45884 Alpha virt. eigenvalues -- 3.49107 3.51550 3.53022 3.55032 3.55891 Alpha virt. eigenvalues -- 3.56979 3.59757 3.61077 3.62639 3.63880 Alpha virt. eigenvalues -- 3.64867 3.66631 3.68732 3.74408 3.75825 Alpha virt. eigenvalues -- 3.79369 3.81537 3.86346 3.89883 3.92617 Alpha virt. eigenvalues -- 4.18859 4.19524 4.21269 4.22504 4.23457 Alpha virt. eigenvalues -- 4.27986 4.31305 4.39569 4.41757 4.42448 Alpha virt. eigenvalues -- 4.46175 5.97989 6.39842 6.43013 6.48867 Alpha virt. eigenvalues -- 9.10149 9.10406 9.22906 9.28019 9.46734 Alpha virt. eigenvalues -- 11.54166 11.68317 11.73894 23.84940 23.89954 Alpha virt. eigenvalues -- 23.96681 23.99090 24.01612 24.05129 66.89882 Alpha virt. eigenvalues -- 141.47666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565891 0.298932 0.092533 -0.120831 0.140699 -0.027266 2 Si 0.298932 11.496293 0.259219 -0.066943 -0.131113 -0.003029 3 C 0.092533 0.259219 5.709669 0.046000 -0.023006 0.011631 4 C -0.120831 -0.066943 0.046000 5.394082 0.110162 -0.037241 5 C 0.140699 -0.131113 -0.023006 0.110162 5.462836 0.412121 6 H -0.027266 -0.003029 0.011631 -0.037241 0.412121 0.606349 7 H -0.058464 0.025284 -0.015479 -0.033073 0.417905 -0.039953 8 H -0.000771 0.023488 -0.075738 0.468448 -0.076078 -0.008192 9 H 0.013410 0.002090 -0.017840 0.386588 -0.027435 -0.000977 10 H -0.010044 -0.016336 0.392702 -0.039950 0.015284 -0.000183 11 H -0.005316 -0.024334 0.394952 -0.029406 0.016628 -0.000179 12 F 0.034445 0.308824 0.027431 -0.021070 -0.021079 -0.000085 13 C -0.043310 0.287862 -0.027695 0.030035 -0.033871 -0.001339 14 C -0.019873 -0.043876 -0.017519 0.021519 0.033704 0.000582 15 H -0.002793 0.006800 -0.002705 -0.001683 -0.000430 0.000027 16 H 0.001403 -0.002502 0.000430 0.001060 -0.000639 -0.000002 17 H -0.002132 0.006487 0.000561 -0.004306 0.000601 0.000003 18 H -0.008825 -0.022789 -0.000557 -0.000541 0.000947 -0.000000 19 H 0.001351 -0.008241 -0.013287 -0.000747 -0.000774 0.000011 20 H 0.391075 -0.045817 -0.003351 0.014832 0.004661 -0.001862 21 H 0.396707 0.019694 -0.016279 0.021540 -0.085733 -0.011278 7 8 9 10 11 12 1 C -0.058464 -0.000771 0.013410 -0.010044 -0.005316 0.034445 2 Si 0.025284 0.023488 0.002090 -0.016336 -0.024334 0.308824 3 C -0.015479 -0.075738 -0.017840 0.392702 0.394952 0.027431 4 C -0.033073 0.468448 0.386588 -0.039950 -0.029406 -0.021070 5 C 0.417905 -0.076078 -0.027435 0.015284 0.016628 -0.021079 6 H -0.039953 -0.008192 -0.000977 -0.000183 -0.000179 -0.000085 7 H 0.592753 0.007950 -0.008215 0.000914 -0.000212 -0.000988 8 H 0.007950 0.600097 -0.039918 0.007407 -0.010793 -0.000139 9 H -0.008215 -0.039918 0.604878 -0.011744 -0.000571 -0.000025 10 H 0.000914 0.007407 -0.011744 0.561384 -0.030189 -0.002437 11 H -0.000212 -0.010793 -0.000571 -0.030189 0.572518 0.000764 12 F -0.000988 -0.000139 -0.000025 -0.002437 0.000764 9.230767 13 C -0.000013 -0.001007 -0.000660 -0.003022 0.007355 -0.063581 14 C -0.000447 -0.000194 -0.000051 0.003409 -0.006310 0.014820 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000119 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000880 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000402 19 H 0.000005 0.000039 -0.000004 0.000087 0.000716 0.000980 20 H -0.008982 -0.000131 -0.000198 -0.000028 0.000028 -0.001211 21 H 0.007833 0.000584 -0.000103 -0.000175 -0.000110 0.000803 13 14 15 16 17 18 1 C -0.043310 -0.019873 -0.002793 0.001403 -0.002132 -0.008825 2 Si 0.287862 -0.043876 0.006800 -0.002502 0.006487 -0.022789 3 C -0.027695 -0.017519 -0.002705 0.000430 0.000561 -0.000557 4 C 0.030035 0.021519 -0.001683 0.001060 -0.004306 -0.000541 5 C -0.033871 0.033704 -0.000430 -0.000639 0.000601 0.000947 6 H -0.001339 0.000582 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000013 -0.000447 0.000005 0.000000 0.000006 0.000010 8 H -0.001007 -0.000194 -0.000040 -0.000009 0.000144 0.000008 9 H -0.000660 -0.000051 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003022 0.003409 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007355 -0.006310 0.000119 -0.000100 0.000880 -0.000055 12 F -0.063581 0.014820 -0.000051 -0.000153 -0.000047 -0.000402 13 C 5.910162 -0.212636 -0.056942 -0.007602 -0.063349 0.408105 14 C -0.212636 5.461823 0.426629 0.384196 0.430443 -0.037887 15 H -0.056942 0.426629 0.575621 -0.031062 -0.034794 -0.005468 16 H -0.007602 0.384196 -0.031062 0.579847 -0.031246 -0.007516 17 H -0.063349 0.430443 -0.034794 -0.031246 0.573366 0.007678 18 H 0.408105 -0.037887 -0.005468 -0.007516 0.007678 0.572278 19 H 0.393621 -0.035747 0.007525 -0.008105 -0.004778 -0.031654 20 H -0.000846 0.004092 -0.000061 -0.000001 -0.000017 0.000076 21 H 0.006194 -0.009313 0.002355 -0.000078 0.000160 0.000771 19 20 21 1 C 0.001351 0.391075 0.396707 2 Si -0.008241 -0.045817 0.019694 3 C -0.013287 -0.003351 -0.016279 4 C -0.000747 0.014832 0.021540 5 C -0.000774 0.004661 -0.085733 6 H 0.000011 -0.001862 -0.011278 7 H 0.000005 -0.008982 0.007833 8 H 0.000039 -0.000131 0.000584 9 H -0.000004 -0.000198 -0.000103 10 H 0.000087 -0.000028 -0.000175 11 H 0.000716 0.000028 -0.000110 12 F 0.000980 -0.001211 0.000803 13 C 0.393621 -0.000846 0.006194 14 C -0.035747 0.004092 -0.009313 15 H 0.007525 -0.000061 0.002355 16 H -0.008105 -0.000001 -0.000078 17 H -0.004778 -0.000017 0.000160 18 H -0.031654 0.000076 0.000771 19 H 0.570996 -0.000090 -0.000059 20 H -0.000090 0.559348 -0.030462 21 H -0.000059 -0.030462 0.580756 Mulliken charges: 1 1 C -0.636821 2 Si 1.630004 3 C -0.721672 4 C -0.138474 5 C -0.215388 6 H 0.100861 7 H 0.113161 8 H 0.104847 9 H 0.100738 10 H 0.132999 11 H 0.113614 12 F -0.507565 13 C -0.527461 14 C -0.397367 15 H 0.116981 16 H 0.122078 17 H 0.120311 18 H 0.125863 19 H 0.128153 20 H 0.118946 21 H 0.116194 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401681 2 Si 1.630004 3 C -0.475060 4 C 0.067110 5 C -0.001367 12 F -0.507565 13 C -0.273445 14 C -0.037997 APT charges: 1 1 C -0.291748 2 Si 1.589644 3 C -0.290725 4 C 0.115939 5 C 0.117049 6 H -0.057816 7 H -0.039867 8 H -0.043412 9 H -0.054060 10 H -0.016314 11 H -0.003351 12 F -0.713614 13 C -0.273499 14 C 0.085201 15 H -0.014469 16 H -0.033125 17 H -0.014675 18 H -0.021309 19 H -0.022353 20 H -0.009922 21 H -0.007573 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309243 2 Si 1.589644 3 C -0.310390 4 C 0.018467 5 C 0.019366 12 F -0.713614 13 C -0.317161 14 C 0.022932 Electronic spatial extent (au): = 1261.1739 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1616 Y= -1.8885 Z= 0.2156 Tot= 1.9077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2456 YY= -63.2952 ZZ= -57.1934 XY= 0.9115 XZ= -0.1703 YZ= 0.5873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6658 YY= -4.3838 ZZ= 1.7180 XY= 0.9115 XZ= -0.1703 YZ= 0.5873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6134 YYY= 2.6056 ZZZ= -2.0570 XYY= 1.7784 XXY= 7.1029 XXZ= -1.6173 XZZ= -2.3690 YZZ= 6.5814 YYZ= 1.9611 XYZ= -0.9981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3364 YYYY= -477.0605 ZZZZ= -333.4096 XXXY= -3.1378 XXXZ= -3.0811 YYYX= -1.4075 YYYZ= 0.2475 ZZZX= 0.9445 ZZZY= -3.3341 XXYY= -232.4770 XXZZ= -211.0386 YYZZ= -123.7661 XXYZ= -2.3899 YYXZ= 1.2803 ZZXY= -1.2715 N-N= 4.865783576180D+02 E-N=-2.449459140152D+03 KE= 6.240369865294D+02 Exact polarizability: 102.773 -1.175 85.452 0.223 0.958 86.894 Approx polarizability: 131.196 -1.735 123.938 0.069 -0.085 124.058 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 0.000569232 -0.000017707 -0.001237215 2 14 0.000090112 -0.000029915 -0.000016934 3 6 -0.000029604 -0.000033248 -0.000080193 4 6 0.000161851 -0.000140624 0.000086273 5 6 0.000039487 0.000077884 -0.000227217 6 1 -0.000113621 -0.000057751 0.000020937 7 1 -0.000076826 0.000050328 -0.000031910 8 1 -0.000118105 0.000051884 0.000008075 9 1 0.000004046 0.000107796 -0.000033732 10 1 0.000024255 0.000011350 0.000036403 11 1 -0.000013492 -0.000018380 0.000018772 12 9 0.000004961 0.000015667 0.000010551 13 6 0.000102639 -0.000208261 0.000024419 14 6 0.000029891 0.000098645 0.000020727 15 1 0.000033049 -0.000039448 -0.000036299 16 1 0.000003839 -0.000003450 -0.000041342 17 1 -0.000014195 -0.000063909 0.000035585 18 1 -0.000087276 0.000106504 -0.000118369 19 1 -0.000087422 0.000114442 0.000107699 20 1 -0.000455800 -0.000596941 0.000650644 21 1 -0.000067019 0.000575134 0.000803125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237215 RMS 0.000256786 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 486.5796780521 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000084 0.000020 0.000123 Rot= 1.000000 -0.000003 0.000016 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) = -626.034449152 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 0.62940192D+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= 6.63D+01 1.75D+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= 4.46D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.75D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.74D-10 1.46D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 5.24D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64778 -10.17175 -10.17090 -10.17072 Alpha occ. eigenvalues -- -10.16098 -10.15273 -10.15255 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63622 -1.16472 -0.80774 -0.76290 Alpha occ. eigenvalues -- -0.71200 -0.65128 -0.62397 -0.57009 -0.51314 Alpha occ. eigenvalues -- -0.47213 -0.46868 -0.45066 -0.43869 -0.43121 Alpha occ. eigenvalues -- -0.42213 -0.41132 -0.37847 -0.37630 -0.36777 Alpha occ. eigenvalues -- -0.35905 -0.35500 -0.34057 -0.33038 -0.28901 Alpha occ. eigenvalues -- -0.28354 Alpha virt. eigenvalues -- -0.00842 0.00792 0.01416 0.01731 0.02556 Alpha virt. eigenvalues -- 0.03857 0.04257 0.04936 0.05362 0.05675 Alpha virt. eigenvalues -- 0.06873 0.07180 0.07507 0.08871 0.09009 Alpha virt. eigenvalues -- 0.09903 0.10225 0.10445 0.10899 0.12178 Alpha virt. eigenvalues -- 0.12247 0.12926 0.13116 0.13633 0.14206 Alpha virt. eigenvalues -- 0.14390 0.14940 0.15256 0.16148 0.17425 Alpha virt. eigenvalues -- 0.17581 0.18212 0.19571 0.20340 0.20767 Alpha virt. eigenvalues -- 0.21173 0.21920 0.22979 0.23778 0.24723 Alpha virt. eigenvalues -- 0.25464 0.26348 0.27798 0.28768 0.29163 Alpha virt. eigenvalues -- 0.29836 0.30386 0.31726 0.33225 0.34131 Alpha virt. eigenvalues -- 0.34243 0.34822 0.35655 0.36662 0.38185 Alpha virt. eigenvalues -- 0.38775 0.39374 0.41743 0.42023 0.43331 Alpha virt. eigenvalues -- 0.44585 0.46483 0.46953 0.47249 0.48680 Alpha virt. eigenvalues -- 0.52091 0.53041 0.53816 0.54476 0.55806 Alpha virt. eigenvalues -- 0.56764 0.57604 0.59113 0.60179 0.61172 Alpha virt. eigenvalues -- 0.62014 0.62484 0.63773 0.64043 0.65545 Alpha virt. eigenvalues -- 0.66356 0.67401 0.67760 0.70188 0.71189 Alpha virt. eigenvalues -- 0.71517 0.72956 0.73707 0.74217 0.74966 Alpha virt. eigenvalues -- 0.75109 0.75296 0.77384 0.78795 0.81026 Alpha virt. eigenvalues -- 0.82260 0.84525 0.87332 0.89129 0.90676 Alpha virt. eigenvalues -- 0.91386 0.93596 0.95338 0.96927 1.01058 Alpha virt. eigenvalues -- 1.02405 1.04568 1.05743 1.07066 1.09987 Alpha virt. eigenvalues -- 1.12148 1.14574 1.17307 1.18978 1.20851 Alpha virt. eigenvalues -- 1.23246 1.23730 1.25491 1.27673 1.29242 Alpha virt. eigenvalues -- 1.30119 1.31279 1.31616 1.34056 1.38574 Alpha virt. eigenvalues -- 1.38896 1.39745 1.39996 1.41704 1.45651 Alpha virt. eigenvalues -- 1.47298 1.48535 1.49201 1.50189 1.52288 Alpha virt. eigenvalues -- 1.58023 1.66719 1.67338 1.69588 1.70921 Alpha virt. eigenvalues -- 1.72883 1.76214 1.79918 1.81825 1.83328 Alpha virt. eigenvalues -- 1.84468 1.85722 1.86283 1.88251 1.89890 Alpha virt. eigenvalues -- 1.92617 1.94802 1.96281 1.99004 2.01696 Alpha virt. eigenvalues -- 2.04192 2.07634 2.09449 2.13522 2.14711 Alpha virt. eigenvalues -- 2.16204 2.17638 2.21146 2.22209 2.23673 Alpha virt. eigenvalues -- 2.25194 2.26031 2.26532 2.28269 2.30218 Alpha virt. eigenvalues -- 2.32153 2.33087 2.35945 2.36244 2.37948 Alpha virt. eigenvalues -- 2.40321 2.41810 2.44563 2.44877 2.46977 Alpha virt. eigenvalues -- 2.52260 2.55801 2.56826 2.61357 2.64118 Alpha virt. eigenvalues -- 2.72543 2.74249 2.74806 2.76962 2.78322 Alpha virt. eigenvalues -- 2.80639 2.81578 2.82717 2.83666 2.85204 Alpha virt. eigenvalues -- 2.86585 2.89688 2.91914 2.99931 3.02710 Alpha virt. eigenvalues -- 3.11923 3.20010 3.22090 3.23115 3.25869 Alpha virt. eigenvalues -- 3.27560 3.28597 3.32014 3.34349 3.38624 Alpha virt. eigenvalues -- 3.38814 3.41040 3.44278 3.45001 3.45737 Alpha virt. eigenvalues -- 3.49145 3.51548 3.53101 3.55026 3.55875 Alpha virt. eigenvalues -- 3.56923 3.59716 3.61071 3.62698 3.63803 Alpha virt. eigenvalues -- 3.64854 3.66572 3.68776 3.74308 3.75870 Alpha virt. eigenvalues -- 3.79491 3.81436 3.86256 3.89774 3.92645 Alpha virt. eigenvalues -- 4.18868 4.19469 4.21252 4.22529 4.23367 Alpha virt. eigenvalues -- 4.27775 4.31318 4.39746 4.41874 4.42433 Alpha virt. eigenvalues -- 4.46422 5.98038 6.39850 6.43019 6.48873 Alpha virt. eigenvalues -- 9.10149 9.10423 9.22896 9.28044 9.46734 Alpha virt. eigenvalues -- 11.54128 11.68290 11.73845 23.84958 23.89974 Alpha virt. eigenvalues -- 23.96660 23.99123 24.01661 24.05182 66.89882 Alpha virt. eigenvalues -- 141.47749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565717 0.297118 0.093602 -0.118461 0.137766 -0.027168 2 Si 0.297118 11.496394 0.258088 -0.067535 -0.129621 -0.003274 3 C 0.093602 0.258088 5.710741 0.046662 -0.023815 0.011839 4 C -0.118461 -0.067535 0.046662 5.391976 0.109880 -0.037535 5 C 0.137766 -0.129621 -0.023815 0.109880 5.466073 0.412162 6 H -0.027168 -0.003274 0.011839 -0.037535 0.412162 0.606366 7 H -0.058433 0.025339 -0.015626 -0.032797 0.417538 -0.039761 8 H -0.000787 0.023743 -0.075926 0.468376 -0.076214 -0.008176 9 H 0.013340 0.002308 -0.018161 0.386626 -0.027484 -0.001004 10 H -0.010205 -0.016054 0.392622 -0.040144 0.015361 -0.000184 11 H -0.005505 -0.024214 0.394794 -0.029325 0.016761 -0.000181 12 F 0.034448 0.308608 0.027510 -0.020930 -0.021104 -0.000085 13 C -0.042256 0.286918 -0.027692 0.029903 -0.034341 -0.001348 14 C -0.020210 -0.042990 -0.017492 0.021550 0.033723 0.000584 15 H -0.002672 0.006601 -0.002695 -0.001669 -0.000429 0.000026 16 H 0.001410 -0.002563 0.000435 0.001055 -0.000646 -0.000002 17 H -0.002173 0.006439 0.000532 -0.004259 0.000598 0.000003 18 H -0.009026 -0.022833 -0.000568 -0.000505 0.000994 -0.000000 19 H 0.001418 -0.008293 -0.013252 -0.000722 -0.000774 0.000010 20 H 0.390817 -0.046247 -0.003010 0.014475 0.006502 -0.001828 21 H 0.398422 0.019415 -0.016238 0.021135 -0.085914 -0.011197 7 8 9 10 11 12 1 C -0.058433 -0.000787 0.013340 -0.010205 -0.005505 0.034448 2 Si 0.025339 0.023743 0.002308 -0.016054 -0.024214 0.308608 3 C -0.015626 -0.075926 -0.018161 0.392622 0.394794 0.027510 4 C -0.032797 0.468376 0.386626 -0.040144 -0.029325 -0.020930 5 C 0.417538 -0.076214 -0.027484 0.015361 0.016761 -0.021104 6 H -0.039761 -0.008176 -0.001004 -0.000184 -0.000181 -0.000085 7 H 0.592477 0.007950 -0.008204 0.000931 -0.000212 -0.001000 8 H 0.007950 0.600031 -0.039717 0.007420 -0.010791 -0.000142 9 H -0.008204 -0.039717 0.604888 -0.011760 -0.000574 -0.000025 10 H 0.000931 0.007420 -0.011760 0.561418 -0.030118 -0.002433 11 H -0.000212 -0.010791 -0.000574 -0.030118 0.572447 0.000761 12 F -0.001000 -0.000142 -0.000025 -0.002433 0.000761 9.230690 13 C 0.000017 -0.000961 -0.000660 -0.003021 0.007314 -0.063544 14 C -0.000452 -0.000227 -0.000064 0.003382 -0.006278 0.014844 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000146 0.000031 0.000000 0.000874 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000392 19 H 0.000006 0.000038 -0.000004 0.000088 0.000713 0.000994 20 H -0.009053 -0.000136 -0.000193 -0.000028 0.000028 -0.001230 21 H 0.007829 0.000610 -0.000087 -0.000168 -0.000103 0.000801 13 14 15 16 17 18 1 C -0.042256 -0.020210 -0.002672 0.001410 -0.002173 -0.009026 2 Si 0.286918 -0.042990 0.006601 -0.002563 0.006439 -0.022833 3 C -0.027692 -0.017492 -0.002695 0.000435 0.000532 -0.000568 4 C 0.029903 0.021550 -0.001669 0.001055 -0.004259 -0.000505 5 C -0.034341 0.033723 -0.000429 -0.000646 0.000598 0.000994 6 H -0.001348 0.000584 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000017 -0.000452 0.000005 0.000000 0.000007 0.000010 8 H -0.000961 -0.000227 -0.000040 -0.000009 0.000146 0.000008 9 H -0.000660 -0.000064 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003021 0.003382 -0.000029 0.000002 0.000000 -0.000051 11 H 0.007314 -0.006278 0.000118 -0.000101 0.000874 -0.000055 12 F -0.063544 0.014844 -0.000052 -0.000153 -0.000047 -0.000392 13 C 5.911420 -0.213390 -0.056948 -0.007545 -0.063180 0.408265 14 C -0.213390 5.461441 0.426856 0.384177 0.430450 -0.037634 15 H -0.056948 0.426856 0.575405 -0.030993 -0.034902 -0.005487 16 H -0.007545 0.384177 -0.030993 0.579880 -0.031291 -0.007503 17 H -0.063180 0.430450 -0.034902 -0.031291 0.573467 0.007667 18 H 0.408265 -0.037634 -0.005487 -0.007503 0.007667 0.572395 19 H 0.393393 -0.035289 0.007514 -0.008093 -0.004802 -0.031985 20 H -0.000944 0.004257 -0.000067 -0.000002 -0.000017 0.000083 21 H 0.006519 -0.009371 0.002320 -0.000077 0.000162 0.000775 19 20 21 1 C 0.001418 0.390817 0.398422 2 Si -0.008293 -0.046247 0.019415 3 C -0.013252 -0.003010 -0.016238 4 C -0.000722 0.014475 0.021135 5 C -0.000774 0.006502 -0.085914 6 H 0.000010 -0.001828 -0.011197 7 H 0.000006 -0.009053 0.007829 8 H 0.000038 -0.000136 0.000610 9 H -0.000004 -0.000193 -0.000087 10 H 0.000088 -0.000028 -0.000168 11 H 0.000713 0.000028 -0.000103 12 F 0.000994 -0.001230 0.000801 13 C 0.393393 -0.000944 0.006519 14 C -0.035289 0.004257 -0.009371 15 H 0.007514 -0.000067 0.002320 16 H -0.008093 -0.000002 -0.000077 17 H -0.004802 -0.000017 0.000162 18 H -0.031985 0.000083 0.000775 19 H 0.571106 -0.000091 -0.000056 20 H -0.000091 0.559843 -0.032152 21 H -0.000056 -0.032152 0.581144 Mulliken charges: 1 1 C -0.637161 2 Si 1.632652 3 C -0.722351 4 C -0.137757 5 C -0.217015 6 H 0.100753 7 H 0.113428 8 H 0.104804 9 H 0.100739 10 H 0.132970 11 H 0.113646 12 F -0.507518 13 C -0.527919 14 C -0.397866 15 H 0.117141 16 H 0.122017 17 H 0.120298 18 H 0.125835 19 H 0.128084 20 H 0.118991 21 H 0.116230 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401940 2 Si 1.632652 3 C -0.475734 4 C 0.067785 5 C -0.002834 12 F -0.507518 13 C -0.274000 14 C -0.038410 APT charges: 1 1 C -0.291151 2 Si 1.590444 3 C -0.290691 4 C 0.116061 5 C 0.116643 6 H -0.057477 7 H -0.039432 8 H -0.043120 9 H -0.053859 10 H -0.016332 11 H -0.003279 12 F -0.713625 13 C -0.273218 14 C 0.085204 15 H -0.014380 16 H -0.033145 17 H -0.014765 18 H -0.021540 19 H -0.022503 20 H -0.011147 21 H -0.008687 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310986 2 Si 1.590444 3 C -0.310302 4 C 0.019082 5 C 0.019734 12 F -0.713625 13 C -0.317261 14 C 0.022913 Electronic spatial extent (au): = 1261.1929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1615 Y= -1.8911 Z= 0.2237 Tot= 1.9111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2389 YY= -63.3197 ZZ= -57.1432 XY= 0.8956 XZ= -0.1757 YZ= 0.5793 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6617 YY= -4.4191 ZZ= 1.7574 XY= 0.8956 XZ= -0.1757 YZ= 0.5793 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6097 YYY= 2.5750 ZZZ= -1.8497 XYY= 1.7374 XXY= 7.1141 XXZ= -1.6606 XZZ= -2.3232 YZZ= 6.5530 YYZ= 1.8948 XYZ= -1.0340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1542 YYYY= -476.9939 ZZZZ= -332.9225 XXXY= -3.2098 XXXZ= -3.0982 YYYX= -1.3842 YYYZ= 0.2285 ZZZX= 1.0452 ZZZY= -3.3613 XXYY= -232.4504 XXZZ= -211.1143 YYZZ= -123.8769 XXYZ= -2.4297 YYXZ= 1.2519 ZZXY= -1.3382 N-N= 4.865796780521D+02 E-N=-2.449463138671D+03 KE= 6.240378326211D+02 Exact polarizability: 102.728 -1.183 85.428 0.200 0.953 86.949 Approx polarizability: 131.131 -1.749 123.873 0.019 -0.098 124.152 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 -0.000575823 0.000015381 0.001256474 2 14 -0.000090350 0.000029665 0.000019732 3 6 0.000029623 0.000036219 0.000080564 4 6 -0.000161734 0.000141596 -0.000087629 5 6 -0.000037264 -0.000079866 0.000226701 6 1 0.000113538 0.000055258 -0.000022202 7 1 0.000077398 -0.000051307 0.000033428 8 1 0.000118004 -0.000051073 -0.000011326 9 1 -0.000004231 -0.000105462 0.000032067 10 1 -0.000024435 -0.000007562 -0.000034677 11 1 0.000013337 0.000022451 -0.000019520 12 9 -0.000004833 -0.000015016 -0.000005811 13 6 -0.000102858 0.000209096 -0.000023197 14 6 -0.000030082 -0.000098991 -0.000022549 15 1 -0.000032998 0.000037619 0.000033634 16 1 -0.000003875 0.000003355 0.000039095 17 1 0.000014044 0.000065408 -0.000038492 18 1 0.000087588 -0.000108300 0.000120186 19 1 0.000087587 -0.000112762 -0.000105691 20 1 0.000455610 0.000585484 -0.000658781 21 1 0.000071755 -0.000571193 -0.000812007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256474 RMS 0.000258740 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 486.5790616263 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000045 0.000022 -0.000118 Rot= 1.000000 -0.000013 -0.000012 -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) = -626.034449080 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 0.62562035D+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= 6.63D+01 1.75D+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= 4.46D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.29D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.19D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64778 -10.17178 -10.17088 -10.17070 Alpha occ. eigenvalues -- -10.16099 -10.15278 -10.15250 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16471 -0.80775 -0.76288 Alpha occ. eigenvalues -- -0.71200 -0.65128 -0.62392 -0.57009 -0.51313 Alpha occ. eigenvalues -- -0.47219 -0.46864 -0.45088 -0.43863 -0.43102 Alpha occ. eigenvalues -- -0.42212 -0.41144 -0.37837 -0.37607 -0.36789 Alpha occ. eigenvalues -- -0.35924 -0.35507 -0.34050 -0.33036 -0.28895 Alpha occ. eigenvalues -- -0.28357 Alpha virt. eigenvalues -- -0.00841 0.00793 0.01415 0.01731 0.02556 Alpha virt. eigenvalues -- 0.03857 0.04255 0.04939 0.05363 0.05668 Alpha virt. eigenvalues -- 0.06878 0.07182 0.07509 0.08871 0.09005 Alpha virt. eigenvalues -- 0.09897 0.10230 0.10447 0.10895 0.12189 Alpha virt. eigenvalues -- 0.12252 0.12923 0.13106 0.13629 0.14212 Alpha virt. eigenvalues -- 0.14388 0.14937 0.15253 0.16143 0.17423 Alpha virt. eigenvalues -- 0.17598 0.18222 0.19560 0.20334 0.20775 Alpha virt. eigenvalues -- 0.21175 0.21922 0.22981 0.23769 0.24736 Alpha virt. eigenvalues -- 0.25451 0.26350 0.27791 0.28768 0.29174 Alpha virt. eigenvalues -- 0.29834 0.30376 0.31750 0.33233 0.34124 Alpha virt. eigenvalues -- 0.34232 0.34808 0.35675 0.36671 0.38192 Alpha virt. eigenvalues -- 0.38784 0.39374 0.41725 0.42036 0.43337 Alpha virt. eigenvalues -- 0.44584 0.46480 0.46935 0.47246 0.48657 Alpha virt. eigenvalues -- 0.52103 0.53042 0.53814 0.54473 0.55799 Alpha virt. eigenvalues -- 0.56752 0.57613 0.59143 0.60155 0.61170 Alpha virt. eigenvalues -- 0.62023 0.62496 0.63790 0.64030 0.65527 Alpha virt. eigenvalues -- 0.66380 0.67384 0.67767 0.70198 0.71176 Alpha virt. eigenvalues -- 0.71527 0.72967 0.73700 0.74240 0.74968 Alpha virt. eigenvalues -- 0.75119 0.75307 0.77326 0.78793 0.81018 Alpha virt. eigenvalues -- 0.82253 0.84570 0.87335 0.89133 0.90716 Alpha virt. eigenvalues -- 0.91393 0.93614 0.95283 0.96904 1.01140 Alpha virt. eigenvalues -- 1.02342 1.04554 1.05726 1.07100 1.09971 Alpha virt. eigenvalues -- 1.12129 1.14535 1.17300 1.18971 1.20858 Alpha virt. eigenvalues -- 1.23289 1.23706 1.25515 1.27675 1.29219 Alpha virt. eigenvalues -- 1.30184 1.31239 1.31619 1.34059 1.38590 Alpha virt. eigenvalues -- 1.38884 1.39749 1.40019 1.41701 1.45624 Alpha virt. eigenvalues -- 1.47317 1.48566 1.49180 1.50157 1.52300 Alpha virt. eigenvalues -- 1.58009 1.66628 1.67294 1.69676 1.70879 Alpha virt. eigenvalues -- 1.72907 1.76204 1.79960 1.81832 1.83369 Alpha virt. eigenvalues -- 1.84402 1.85712 1.86313 1.88301 1.89841 Alpha virt. eigenvalues -- 1.92623 1.94756 1.96194 1.99041 2.01737 Alpha virt. eigenvalues -- 2.04228 2.07608 2.09435 2.13537 2.14761 Alpha virt. eigenvalues -- 2.16226 2.17657 2.21191 2.22158 2.23668 Alpha virt. eigenvalues -- 2.25218 2.25985 2.26565 2.28176 2.30179 Alpha virt. eigenvalues -- 2.32116 2.33111 2.35848 2.36279 2.37961 Alpha virt. eigenvalues -- 2.40380 2.41723 2.44509 2.44996 2.46962 Alpha virt. eigenvalues -- 2.52224 2.55770 2.56812 2.61433 2.64114 Alpha virt. eigenvalues -- 2.72563 2.74216 2.74814 2.77067 2.78307 Alpha virt. eigenvalues -- 2.80606 2.81614 2.82688 2.83650 2.85156 Alpha virt. eigenvalues -- 2.86598 2.89689 2.91896 2.99921 3.02755 Alpha virt. eigenvalues -- 3.11925 3.20022 3.22084 3.23118 3.25852 Alpha virt. eigenvalues -- 3.27568 3.28556 3.32037 3.34344 3.38595 Alpha virt. eigenvalues -- 3.38814 3.41088 3.44247 3.45015 3.45743 Alpha virt. eigenvalues -- 3.49137 3.51549 3.53060 3.55028 3.55850 Alpha virt. eigenvalues -- 3.56968 3.59740 3.61056 3.62717 3.63831 Alpha virt. eigenvalues -- 3.64805 3.66628 3.68737 3.74334 3.75869 Alpha virt. eigenvalues -- 3.79455 3.81478 3.86290 3.89746 3.92659 Alpha virt. eigenvalues -- 4.18856 4.19514 4.21248 4.22518 4.23419 Alpha virt. eigenvalues -- 4.27825 4.31251 4.39702 4.41793 4.42481 Alpha virt. eigenvalues -- 4.46417 5.98028 6.39847 6.43019 6.48879 Alpha virt. eigenvalues -- 9.10153 9.10418 9.22900 9.28032 9.46736 Alpha virt. eigenvalues -- 11.54133 11.68284 11.73847 23.84948 23.89963 Alpha virt. eigenvalues -- 23.96649 23.99144 24.01635 24.05181 66.89883 Alpha virt. eigenvalues -- 141.47742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566337 0.297423 0.094436 -0.120376 0.138909 -0.027340 2 Si 0.297423 11.496377 0.257744 -0.066325 -0.130351 -0.003039 3 C 0.094436 0.257744 5.708582 0.046191 -0.023075 0.011652 4 C -0.120376 -0.066325 0.046191 5.393419 0.110011 -0.037433 5 C 0.138909 -0.130351 -0.023075 0.110011 5.464418 0.412171 6 H -0.027340 -0.003039 0.011652 -0.037433 0.412171 0.606361 7 H -0.058481 0.025358 -0.015510 -0.033045 0.417743 -0.039746 8 H -0.000673 0.023651 -0.076103 0.468384 -0.076079 -0.008180 9 H 0.013388 0.002099 -0.017804 0.386519 -0.027568 -0.001006 10 H -0.009866 -0.016280 0.392953 -0.039588 0.014971 -0.000175 11 H -0.005441 -0.024397 0.395171 -0.028797 0.016558 -0.000178 12 F 0.034604 0.308492 0.027501 -0.021020 -0.021135 -0.000085 13 C -0.042638 0.287419 -0.027920 0.030349 -0.034234 -0.001332 14 C -0.020160 -0.043386 -0.017393 0.021305 0.033796 0.000572 15 H -0.002732 0.006733 -0.002731 -0.001666 -0.000440 0.000027 16 H 0.001414 -0.002512 0.000421 0.001060 -0.000646 -0.000002 17 H -0.002179 0.006342 0.000632 -0.004300 0.000632 0.000003 18 H -0.008932 -0.022809 -0.000526 -0.000537 0.001005 -0.000001 19 H 0.001362 -0.008146 -0.013328 -0.000743 -0.000776 0.000011 20 H 0.390834 -0.045942 -0.003306 0.014704 0.005684 -0.001847 21 H 0.397645 0.019548 -0.016273 0.021354 -0.085869 -0.011244 7 8 9 10 11 12 1 C -0.058481 -0.000673 0.013388 -0.009866 -0.005441 0.034604 2 Si 0.025358 0.023651 0.002099 -0.016280 -0.024397 0.308492 3 C -0.015510 -0.076103 -0.017804 0.392953 0.395171 0.027501 4 C -0.033045 0.468384 0.386519 -0.039588 -0.028797 -0.021020 5 C 0.417743 -0.076079 -0.027568 0.014971 0.016558 -0.021135 6 H -0.039746 -0.008180 -0.001006 -0.000175 -0.000178 -0.000085 7 H 0.592519 0.007950 -0.008202 0.000925 -0.000215 -0.000994 8 H 0.007950 0.599918 -0.039690 0.007414 -0.010808 -0.000140 9 H -0.008202 -0.039690 0.604865 -0.011715 -0.000559 -0.000026 10 H 0.000925 0.007414 -0.011715 0.561660 -0.030969 -0.002422 11 H -0.000215 -0.010808 -0.000559 -0.030969 0.572551 0.000756 12 F -0.000994 -0.000140 -0.000026 -0.002422 0.000756 9.230732 13 C -0.000011 -0.001053 -0.000663 -0.003088 0.007440 -0.063519 14 C -0.000445 -0.000163 -0.000058 0.003453 -0.006296 0.014850 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000099 -0.000153 17 H 0.000006 0.000146 0.000030 -0.000001 0.000859 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000053 -0.000403 19 H 0.000005 0.000039 -0.000004 0.000090 0.000713 0.000989 20 H -0.009021 -0.000135 -0.000196 -0.000027 0.000030 -0.001224 21 H 0.007834 0.000600 -0.000094 -0.000171 -0.000105 0.000799 13 14 15 16 17 18 1 C -0.042638 -0.020160 -0.002732 0.001414 -0.002179 -0.008932 2 Si 0.287419 -0.043386 0.006733 -0.002512 0.006342 -0.022809 3 C -0.027920 -0.017393 -0.002731 0.000421 0.000632 -0.000526 4 C 0.030349 0.021305 -0.001666 0.001060 -0.004300 -0.000537 5 C -0.034234 0.033796 -0.000440 -0.000646 0.000632 0.001005 6 H -0.001332 0.000572 0.000027 -0.000002 0.000003 -0.000001 7 H -0.000011 -0.000445 0.000005 0.000000 0.000006 0.000010 8 H -0.001053 -0.000163 -0.000040 -0.000010 0.000146 0.000008 9 H -0.000663 -0.000058 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003088 0.003453 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007440 -0.006296 0.000118 -0.000099 0.000859 -0.000053 12 F -0.063519 0.014850 -0.000051 -0.000153 -0.000048 -0.000403 13 C 5.910693 -0.212905 -0.056945 -0.007590 -0.063226 0.408158 14 C -0.212905 5.461682 0.426739 0.384205 0.430510 -0.037861 15 H -0.056945 0.426739 0.575587 -0.031095 -0.034844 -0.005468 16 H -0.007590 0.384205 -0.031095 0.579913 -0.031244 -0.007512 17 H -0.063226 0.430510 -0.034844 -0.031244 0.573199 0.007670 18 H 0.408158 -0.037861 -0.005468 -0.007512 0.007670 0.572311 19 H 0.393497 -0.035632 0.007520 -0.008106 -0.004775 -0.031717 20 H -0.000878 0.004165 -0.000063 -0.000002 -0.000017 0.000078 21 H 0.006300 -0.009297 0.002333 -0.000078 0.000162 0.000776 19 20 21 1 C 0.001362 0.390834 0.397645 2 Si -0.008146 -0.045942 0.019548 3 C -0.013328 -0.003306 -0.016273 4 C -0.000743 0.014704 0.021354 5 C -0.000776 0.005684 -0.085869 6 H 0.000011 -0.001847 -0.011244 7 H 0.000005 -0.009021 0.007834 8 H 0.000039 -0.000135 0.000600 9 H -0.000004 -0.000196 -0.000094 10 H 0.000090 -0.000027 -0.000171 11 H 0.000713 0.000030 -0.000105 12 F 0.000989 -0.001224 0.000799 13 C 0.393497 -0.000878 0.006300 14 C -0.035632 0.004165 -0.009297 15 H 0.007520 -0.000063 0.002333 16 H -0.008106 -0.000002 -0.000078 17 H -0.004775 -0.000017 0.000162 18 H -0.031717 0.000078 0.000776 19 H 0.571044 -0.000090 -0.000057 20 H -0.000090 0.559578 -0.031321 21 H -0.000057 -0.031321 0.580938 Mulliken charges: 1 1 C -0.637534 2 Si 1.632000 3 C -0.721315 4 C -0.139466 5 C -0.215727 6 H 0.100810 7 H 0.113313 8 H 0.104966 9 H 0.100679 10 H 0.132913 11 H 0.113720 12 F -0.507502 13 C -0.527854 14 C -0.397682 15 H 0.117044 16 H 0.122032 17 H 0.120441 18 H 0.125843 19 H 0.128101 20 H 0.118997 21 H 0.116219 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402318 2 Si 1.632000 3 C -0.474682 4 C 0.066179 5 C -0.001603 12 F -0.507502 13 C -0.273910 14 C -0.038165 APT charges: 1 1 C -0.291431 2 Si 1.590407 3 C -0.290463 4 C 0.115793 5 C 0.116908 6 H -0.057529 7 H -0.039473 8 H -0.043042 9 H -0.053764 10 H -0.016971 11 H -0.003814 12 F -0.713652 13 C -0.273364 14 C 0.085283 15 H -0.014529 16 H -0.033229 17 H -0.014683 18 H -0.021346 19 H -0.022362 20 H -0.010552 21 H -0.008186 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310168 2 Si 1.590407 3 C -0.311248 4 C 0.018986 5 C 0.019906 12 F -0.713652 13 C -0.317072 14 C 0.022840 Electronic spatial extent (au): = 1261.1906 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1595 Y= -1.8901 Z= 0.2157 Tot= 1.9090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2529 YY= -63.3190 ZZ= -57.1327 XY= 0.8956 XZ= -0.1763 YZ= 0.5780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6487 YY= -4.4175 ZZ= 1.7688 XY= 0.8956 XZ= -0.1763 YZ= 0.5780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5934 YYY= 2.5872 ZZZ= -2.0561 XYY= 1.7572 XXY= 7.0907 XXZ= -1.6260 XZZ= -2.3218 YZZ= 6.5753 YYZ= 1.9614 XYZ= -1.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3326 YYYY= -476.9911 ZZZZ= -332.8972 XXXY= -3.1853 XXXZ= -3.0961 YYYX= -1.3890 YYYZ= 0.2225 ZZZX= 0.9261 ZZZY= -3.3458 XXYY= -232.4617 XXZZ= -211.0583 YYZZ= -123.8742 XXYZ= -2.4009 YYXZ= 1.2844 ZZXY= -1.3370 N-N= 4.865790616263D+02 E-N=-2.449462062552D+03 KE= 6.240377803876D+02 Exact polarizability: 102.724 -1.171 85.426 0.211 0.942 86.960 Approx polarizability: 131.116 -1.735 123.869 0.048 -0.116 124.173 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 -0.000050112 -0.000047628 0.000005887 2 14 -0.000026325 0.000071073 -0.000031140 3 6 -0.000328709 0.000359049 -0.001292873 4 6 0.000018565 0.000104282 -0.000228809 5 6 -0.000217417 0.000052327 0.000078205 6 1 0.000094584 0.000071656 -0.000030448 7 1 0.000121202 -0.000070483 0.000024855 8 1 0.000113604 -0.000047207 -0.000043669 9 1 0.000017189 -0.000152028 0.000034200 10 1 0.000493885 0.000327095 0.000811207 11 1 -0.000242458 -0.000662754 0.000710577 12 9 -0.000011902 -0.000013327 0.000007527 13 6 0.000091458 -0.000141452 0.000028478 14 6 -0.000003995 -0.000130366 0.000052060 15 1 0.000052007 0.000059930 0.000005219 16 1 -0.000012025 0.000050147 -0.000057099 17 1 -0.000009973 0.000023482 -0.000024342 18 1 -0.000059727 0.000072398 -0.000080601 19 1 -0.000057531 0.000075524 0.000073178 20 1 0.000023564 0.000013188 -0.000024640 21 1 -0.000005883 -0.000014904 -0.000017771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292873 RMS 0.000258901 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 486.5789754149 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000045 -0.000022 0.000118 Rot= 1.000000 0.000013 0.000012 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) = -626.034449098 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 0.63349900D+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= 6.63D+01 1.75D+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= 4.46D+00 2.49D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64786 -10.17169 -10.17083 -10.17080 Alpha occ. eigenvalues -- -10.16100 -10.15278 -10.15261 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16480 -0.80764 -0.76295 Alpha occ. eigenvalues -- -0.71197 -0.65121 -0.62395 -0.56997 -0.51299 Alpha occ. eigenvalues -- -0.47213 -0.46856 -0.45082 -0.43875 -0.43163 Alpha occ. eigenvalues -- -0.42220 -0.41162 -0.37849 -0.37642 -0.36833 Alpha occ. eigenvalues -- -0.35919 -0.35437 -0.34026 -0.33051 -0.28895 Alpha occ. eigenvalues -- -0.28337 Alpha virt. eigenvalues -- -0.00844 0.00788 0.01413 0.01740 0.02561 Alpha virt. eigenvalues -- 0.03854 0.04262 0.04939 0.05359 0.05668 Alpha virt. eigenvalues -- 0.06871 0.07179 0.07508 0.08866 0.09008 Alpha virt. eigenvalues -- 0.09886 0.10215 0.10445 0.10901 0.12174 Alpha virt. eigenvalues -- 0.12247 0.12927 0.13105 0.13629 0.14207 Alpha virt. eigenvalues -- 0.14394 0.14944 0.15257 0.16148 0.17424 Alpha virt. eigenvalues -- 0.17594 0.18208 0.19571 0.20335 0.20781 Alpha virt. eigenvalues -- 0.21189 0.21909 0.22978 0.23762 0.24741 Alpha virt. eigenvalues -- 0.25475 0.26360 0.27764 0.28763 0.29146 Alpha virt. eigenvalues -- 0.29812 0.30377 0.31731 0.33176 0.34104 Alpha virt. eigenvalues -- 0.34245 0.34831 0.35655 0.36648 0.38202 Alpha virt. eigenvalues -- 0.38769 0.39357 0.41740 0.42010 0.43337 Alpha virt. eigenvalues -- 0.44550 0.46491 0.46967 0.47239 0.48665 Alpha virt. eigenvalues -- 0.52134 0.53037 0.53790 0.54475 0.55806 Alpha virt. eigenvalues -- 0.56768 0.57593 0.59129 0.60167 0.61164 Alpha virt. eigenvalues -- 0.62007 0.62494 0.63741 0.64111 0.65558 Alpha virt. eigenvalues -- 0.66362 0.67408 0.67789 0.70177 0.71180 Alpha virt. eigenvalues -- 0.71520 0.72961 0.73690 0.74187 0.74962 Alpha virt. eigenvalues -- 0.75082 0.75300 0.77377 0.78792 0.81022 Alpha virt. eigenvalues -- 0.82281 0.84547 0.87354 0.89116 0.90694 Alpha virt. eigenvalues -- 0.91394 0.93570 0.95407 0.97013 1.01114 Alpha virt. eigenvalues -- 1.02449 1.04596 1.05712 1.07054 1.09993 Alpha virt. eigenvalues -- 1.12109 1.14539 1.17266 1.18948 1.20854 Alpha virt. eigenvalues -- 1.23219 1.23737 1.25502 1.27673 1.29236 Alpha virt. eigenvalues -- 1.30023 1.31270 1.31625 1.34048 1.38574 Alpha virt. eigenvalues -- 1.38787 1.39729 1.39956 1.41740 1.45655 Alpha virt. eigenvalues -- 1.47293 1.48588 1.49198 1.50242 1.52304 Alpha virt. eigenvalues -- 1.58054 1.66694 1.67338 1.69365 1.70843 Alpha virt. eigenvalues -- 1.72888 1.76221 1.79915 1.81850 1.83283 Alpha virt. eigenvalues -- 1.84395 1.85530 1.86209 1.88318 1.89882 Alpha virt. eigenvalues -- 1.92629 1.94746 1.96219 1.98983 2.01812 Alpha virt. eigenvalues -- 2.04200 2.07668 2.09480 2.13605 2.14764 Alpha virt. eigenvalues -- 2.16217 2.17696 2.21076 2.22253 2.23656 Alpha virt. eigenvalues -- 2.25182 2.26111 2.26530 2.28086 2.30218 Alpha virt. eigenvalues -- 2.32158 2.32954 2.35843 2.36149 2.37908 Alpha virt. eigenvalues -- 2.40335 2.41734 2.44513 2.44897 2.46964 Alpha virt. eigenvalues -- 2.52280 2.55876 2.56892 2.61283 2.64130 Alpha virt. eigenvalues -- 2.72528 2.74250 2.74714 2.76986 2.78316 Alpha virt. eigenvalues -- 2.80600 2.81560 2.82845 2.83691 2.85100 Alpha virt. eigenvalues -- 2.86554 2.89587 2.91919 2.99966 3.02744 Alpha virt. eigenvalues -- 3.11909 3.19970 3.21887 3.23042 3.25835 Alpha virt. eigenvalues -- 3.27578 3.28706 3.31999 3.34409 3.38629 Alpha virt. eigenvalues -- 3.38844 3.41001 3.44275 3.45029 3.45878 Alpha virt. eigenvalues -- 3.49116 3.51546 3.53064 3.55031 3.55915 Alpha virt. eigenvalues -- 3.56934 3.59730 3.61093 3.62619 3.63856 Alpha virt. eigenvalues -- 3.64912 3.66576 3.68771 3.74382 3.75828 Alpha virt. eigenvalues -- 3.79401 3.81496 3.86312 3.89910 3.92605 Alpha virt. eigenvalues -- 4.18865 4.19487 4.21270 4.22515 4.23405 Alpha virt. eigenvalues -- 4.27939 4.31370 4.39611 4.41838 4.42402 Alpha virt. eigenvalues -- 4.46180 5.97999 6.39846 6.43013 6.48861 Alpha virt. eigenvalues -- 9.10145 9.10410 9.22903 9.28031 9.46732 Alpha virt. eigenvalues -- 11.54162 11.68323 11.73893 23.84950 23.89965 Alpha virt. eigenvalues -- 23.96693 23.99071 24.01637 24.05130 66.89881 Alpha virt. eigenvalues -- 141.47673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565196 0.298638 0.091666 -0.118858 0.139512 -0.027095 2 Si 0.298638 11.496285 0.259587 -0.068172 -0.130383 -0.003260 3 C 0.091666 0.259587 5.711856 0.046536 -0.023760 0.011822 4 C -0.118858 -0.068172 0.046536 5.392547 0.110018 -0.037346 5 C 0.139512 -0.130383 -0.023760 0.110018 5.464567 0.412108 6 H -0.027095 -0.003260 0.011822 -0.037346 0.412108 0.606354 7 H -0.058408 0.025264 -0.015598 -0.032816 0.417690 -0.039967 8 H -0.000882 0.023583 -0.075579 0.468456 -0.076221 -0.008188 9 H 0.013359 0.002295 -0.018194 0.386698 -0.027353 -0.000975 10 H -0.010384 -0.016090 0.392309 -0.040498 0.015677 -0.000191 11 H -0.005381 -0.024147 0.394539 -0.029932 0.016839 -0.000183 12 F 0.034291 0.308938 0.027429 -0.020974 -0.021046 -0.000086 13 C -0.042926 0.287393 -0.027477 0.029583 -0.033972 -0.001355 14 C -0.019926 -0.043487 -0.017614 0.021762 0.033631 0.000594 15 H -0.002735 0.006668 -0.002669 -0.001686 -0.000419 0.000026 16 H 0.001399 -0.002552 0.000444 0.001055 -0.000639 -0.000002 17 H -0.002125 0.006582 0.000461 -0.004265 0.000566 0.000003 18 H -0.008917 -0.022817 -0.000597 -0.000509 0.000934 -0.000000 19 H 0.001405 -0.008389 -0.013211 -0.000726 -0.000772 0.000010 20 H 0.391100 -0.046128 -0.003050 0.014595 0.005471 -0.001842 21 H 0.397531 0.019544 -0.016243 0.021318 -0.085777 -0.011230 7 8 9 10 11 12 1 C -0.058408 -0.000882 0.013359 -0.010384 -0.005381 0.034291 2 Si 0.025264 0.023583 0.002295 -0.016090 -0.024147 0.308938 3 C -0.015598 -0.075579 -0.018194 0.392309 0.394539 0.027429 4 C -0.032816 0.468456 0.386698 -0.040498 -0.029932 -0.020974 5 C 0.417690 -0.076221 -0.027353 0.015677 0.016839 -0.021046 6 H -0.039967 -0.008188 -0.000975 -0.000191 -0.000183 -0.000086 7 H 0.592706 0.007951 -0.008217 0.000920 -0.000209 -0.000994 8 H 0.007951 0.600218 -0.039946 0.007414 -0.010778 -0.000141 9 H -0.008217 -0.039946 0.604901 -0.011789 -0.000585 -0.000024 10 H 0.000920 0.007414 -0.011789 0.561196 -0.029347 -0.002448 11 H -0.000209 -0.010778 -0.000585 -0.029347 0.572452 0.000769 12 F -0.000994 -0.000141 -0.000024 -0.002448 0.000769 9.230723 13 C 0.000015 -0.000914 -0.000656 -0.002955 0.007231 -0.063602 14 C -0.000454 -0.000259 -0.000057 0.003338 -0.006292 0.014814 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000102 -0.000153 17 H 0.000007 0.000144 0.000031 0.000001 0.000895 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000057 -0.000391 19 H 0.000005 0.000038 -0.000004 0.000085 0.000715 0.000985 20 H -0.009013 -0.000131 -0.000195 -0.000029 0.000027 -0.001219 21 H 0.007826 0.000594 -0.000095 -0.000173 -0.000107 0.000804 13 14 15 16 17 18 1 C -0.042926 -0.019926 -0.002735 0.001399 -0.002125 -0.008917 2 Si 0.287393 -0.043487 0.006668 -0.002552 0.006582 -0.022817 3 C -0.027477 -0.017614 -0.002669 0.000444 0.000461 -0.000597 4 C 0.029583 0.021762 -0.001686 0.001055 -0.004265 -0.000509 5 C -0.033972 0.033631 -0.000419 -0.000639 0.000566 0.000934 6 H -0.001355 0.000594 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000015 -0.000454 0.000005 0.000000 0.000007 0.000010 8 H -0.000914 -0.000259 -0.000040 -0.000009 0.000144 0.000008 9 H -0.000656 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002955 0.003338 -0.000029 0.000002 0.000001 -0.000050 11 H 0.007231 -0.006292 0.000118 -0.000102 0.000895 -0.000057 12 F -0.063602 0.014814 -0.000052 -0.000153 -0.000046 -0.000391 13 C 5.910842 -0.213106 -0.056941 -0.007558 -0.063307 0.408212 14 C -0.213106 5.461573 0.426743 0.384170 0.430386 -0.037659 15 H -0.056941 0.426743 0.575442 -0.030959 -0.034853 -0.005488 16 H -0.007558 0.384170 -0.030959 0.579814 -0.031294 -0.007507 17 H -0.063307 0.430386 -0.034853 -0.031294 0.573633 0.007675 18 H 0.408212 -0.037659 -0.005488 -0.007507 0.007675 0.572361 19 H 0.393525 -0.035410 0.007518 -0.008092 -0.004805 -0.031922 20 H -0.000913 0.004184 -0.000064 -0.000002 -0.000017 0.000082 21 H 0.006409 -0.009384 0.002341 -0.000077 0.000160 0.000770 19 20 21 1 C 0.001405 0.391100 0.397531 2 Si -0.008389 -0.046128 0.019544 3 C -0.013211 -0.003050 -0.016243 4 C -0.000726 0.014595 0.021318 5 C -0.000772 0.005471 -0.085777 6 H 0.000010 -0.001842 -0.011230 7 H 0.000005 -0.009013 0.007826 8 H 0.000038 -0.000131 0.000594 9 H -0.000004 -0.000195 -0.000095 10 H 0.000085 -0.000029 -0.000173 11 H 0.000715 0.000027 -0.000107 12 F 0.000985 -0.001219 0.000804 13 C 0.393525 -0.000913 0.006409 14 C -0.035410 0.004184 -0.009384 15 H 0.007518 -0.000064 0.002341 16 H -0.008092 -0.000002 -0.000077 17 H -0.004805 -0.000017 0.000160 18 H -0.031922 0.000082 0.000770 19 H 0.571057 -0.000090 -0.000058 20 H -0.000090 0.559578 -0.031282 21 H -0.000058 -0.031282 0.580912 Mulliken charges: 1 1 C -0.636463 2 Si 1.630647 3 C -0.722658 4 C -0.136787 5 C -0.216671 6 H 0.100802 7 H 0.113277 8 H 0.104682 9 H 0.100799 10 H 0.133043 11 H 0.113535 12 F -0.507579 13 C -0.527528 14 C -0.397551 15 H 0.117076 16 H 0.122063 17 H 0.120168 18 H 0.125854 19 H 0.128135 20 H 0.118940 21 H 0.116215 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401308 2 Si 1.630647 3 C -0.476079 4 C 0.068694 5 C -0.002592 12 F -0.507579 13 C -0.273539 14 C -0.038243 APT charges: 1 1 C -0.291433 2 Si 1.589681 3 C -0.290989 4 C 0.116209 5 C 0.116783 6 H -0.057767 7 H -0.039821 8 H -0.043494 9 H -0.054152 10 H -0.015657 11 H -0.002797 12 F -0.713586 13 C -0.273353 14 C 0.085123 15 H -0.014321 16 H -0.033041 17 H -0.014756 18 H -0.021504 19 H -0.022494 20 H -0.010536 21 H -0.008093 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310063 2 Si 1.589681 3 C -0.309442 4 C 0.018563 5 C 0.019195 12 F -0.713586 13 C -0.317351 14 C 0.023004 Electronic spatial extent (au): = 1261.1762 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1636 Y= -1.8896 Z= 0.2237 Tot= 1.9098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2316 YY= -63.2959 ZZ= -57.2039 XY= 0.9115 XZ= -0.1697 YZ= 0.5885 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6789 YY= -4.3855 ZZ= 1.7066 XY= 0.9115 XZ= -0.1697 YZ= 0.5885 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6297 YYY= 2.5934 ZZZ= -1.8499 XYY= 1.7585 XXY= 7.1263 XXZ= -1.6513 XZZ= -2.3702 YZZ= 6.5595 YYZ= 1.8957 XYZ= -1.0287 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1579 YYYY= -477.0632 ZZZZ= -333.4348 XXXY= -3.1622 XXXZ= -3.0822 YYYX= -1.4028 YYYZ= 0.2535 ZZZX= 1.0646 ZZZY= -3.3497 XXYY= -232.4658 XXZZ= -211.0950 YYZZ= -123.7684 XXYZ= -2.4182 YYXZ= 1.2485 ZZXY= -1.2728 N-N= 4.865789754149D+02 E-N=-2.449460216372D+03 KE= 6.240370383472D+02 Exact polarizability: 102.777 -1.188 85.454 0.212 0.968 86.883 Approx polarizability: 131.211 -1.749 123.942 0.041 -0.068 124.037 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 0.000050351 0.000044927 -0.000004805 2 14 0.000026466 -0.000070958 0.000031697 3 6 0.000324943 -0.000352078 0.001274478 4 6 -0.000016860 -0.000104662 0.000228064 5 6 0.000217840 -0.000053564 -0.000078304 6 1 -0.000094642 -0.000074286 0.000029128 7 1 -0.000121208 0.000069399 -0.000023124 8 1 -0.000113394 0.000047564 0.000040662 9 1 -0.000017576 0.000154358 -0.000035844 10 1 -0.000498019 -0.000330928 -0.000800841 11 1 0.000247926 0.000672020 -0.000701105 12 9 0.000011898 0.000013916 -0.000002416 13 6 -0.000091560 0.000142052 -0.000027262 14 6 0.000003804 0.000130125 -0.000053845 15 1 -0.000051987 -0.000061816 -0.000007860 16 1 0.000012067 -0.000050233 0.000054885 17 1 0.000009855 -0.000021968 0.000021415 18 1 0.000059921 -0.000074069 0.000082547 19 1 0.000057586 -0.000073773 -0.000071323 20 1 -0.000023437 -0.000017224 0.000026909 21 1 0.000006027 0.000011200 0.000016946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274478 RMS 0.000256981 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 486.5805259221 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000072 -0.000096 0.000042 Rot= 1.000000 -0.000000 0.000003 -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) = -626.034449045 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 0.62792356D+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= 6.63D+01 1.74D+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= 4.46D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.81D-02 2.89D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.63D-07 5.13D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.82D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-13 5.36D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.21D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10962 -24.64782 -10.17174 -10.17087 -10.17071 Alpha occ. eigenvalues -- -10.16104 -10.15279 -10.15257 -5.27958 -3.64038 Alpha occ. eigenvalues -- -3.63687 -3.63619 -1.16477 -0.80771 -0.76288 Alpha occ. eigenvalues -- -0.71200 -0.65125 -0.62376 -0.57005 -0.51302 Alpha occ. eigenvalues -- -0.47215 -0.46864 -0.45146 -0.43849 -0.43135 Alpha occ. eigenvalues -- -0.42212 -0.41153 -0.37833 -0.37584 -0.36800 Alpha occ. eigenvalues -- -0.35983 -0.35474 -0.34040 -0.33046 -0.28875 Alpha occ. eigenvalues -- -0.28351 Alpha virt. eigenvalues -- -0.00844 0.00790 0.01415 0.01731 0.02563 Alpha virt. eigenvalues -- 0.03859 0.04256 0.04936 0.05360 0.05669 Alpha virt. eigenvalues -- 0.06875 0.07181 0.07503 0.08867 0.09004 Alpha virt. eigenvalues -- 0.09895 0.10225 0.10442 0.10898 0.12182 Alpha virt. eigenvalues -- 0.12247 0.12923 0.13099 0.13626 0.14218 Alpha virt. eigenvalues -- 0.14393 0.14939 0.15252 0.16142 0.17421 Alpha virt. eigenvalues -- 0.17625 0.18217 0.19564 0.20338 0.20782 Alpha virt. eigenvalues -- 0.21174 0.21911 0.22979 0.23757 0.24731 Alpha virt. eigenvalues -- 0.25465 0.26346 0.27778 0.28763 0.29134 Alpha virt. eigenvalues -- 0.29810 0.30368 0.31739 0.33202 0.34124 Alpha virt. eigenvalues -- 0.34232 0.34821 0.35721 0.36657 0.38193 Alpha virt. eigenvalues -- 0.38778 0.39364 0.41737 0.42025 0.43333 Alpha virt. eigenvalues -- 0.44567 0.46490 0.46951 0.47251 0.48617 Alpha virt. eigenvalues -- 0.52116 0.53038 0.53773 0.54494 0.55792 Alpha virt. eigenvalues -- 0.56742 0.57606 0.59129 0.60170 0.61147 Alpha virt. eigenvalues -- 0.62015 0.62513 0.63763 0.64071 0.65550 Alpha virt. eigenvalues -- 0.66368 0.67416 0.67805 0.70164 0.71178 Alpha virt. eigenvalues -- 0.71521 0.72964 0.73704 0.74212 0.74964 Alpha virt. eigenvalues -- 0.75084 0.75285 0.77344 0.78780 0.81011 Alpha virt. eigenvalues -- 0.82304 0.84543 0.87352 0.89118 0.90823 Alpha virt. eigenvalues -- 0.91375 0.93661 0.95360 0.96969 1.01117 Alpha virt. eigenvalues -- 1.02412 1.04563 1.05664 1.07069 1.09975 Alpha virt. eigenvalues -- 1.12117 1.14541 1.17267 1.18967 1.20862 Alpha virt. eigenvalues -- 1.23268 1.23716 1.25509 1.27686 1.29234 Alpha virt. eigenvalues -- 1.30107 1.31248 1.31614 1.34080 1.38584 Alpha virt. eigenvalues -- 1.38837 1.39763 1.39997 1.41679 1.45633 Alpha virt. eigenvalues -- 1.47298 1.48561 1.49192 1.50194 1.52294 Alpha virt. eigenvalues -- 1.58028 1.66356 1.67299 1.69510 1.70871 Alpha virt. eigenvalues -- 1.72971 1.76164 1.79927 1.81835 1.83220 Alpha virt. eigenvalues -- 1.84418 1.85578 1.86240 1.88298 1.89817 Alpha virt. eigenvalues -- 1.92622 1.94761 1.96094 1.99106 2.01786 Alpha virt. eigenvalues -- 2.04331 2.07633 2.09455 2.13631 2.14781 Alpha virt. eigenvalues -- 2.16246 2.17787 2.21156 2.22211 2.23658 Alpha virt. eigenvalues -- 2.25181 2.26076 2.26536 2.28134 2.30184 Alpha virt. eigenvalues -- 2.31998 2.32794 2.35853 2.36151 2.37935 Alpha virt. eigenvalues -- 2.40330 2.41745 2.44476 2.44953 2.46917 Alpha virt. eigenvalues -- 2.52253 2.55827 2.56861 2.61343 2.64179 Alpha virt. eigenvalues -- 2.72562 2.74254 2.74730 2.77026 2.78348 Alpha virt. eigenvalues -- 2.80521 2.81660 2.82795 2.83618 2.85126 Alpha virt. eigenvalues -- 2.86572 2.89671 2.91912 2.99946 3.02752 Alpha virt. eigenvalues -- 3.11945 3.19865 3.21977 3.23142 3.25846 Alpha virt. eigenvalues -- 3.27578 3.28582 3.31881 3.34356 3.38735 Alpha virt. eigenvalues -- 3.38833 3.41064 3.44271 3.45014 3.45820 Alpha virt. eigenvalues -- 3.49111 3.51528 3.53048 3.55041 3.55889 Alpha virt. eigenvalues -- 3.56952 3.59723 3.61071 3.62680 3.63786 Alpha virt. eigenvalues -- 3.64857 3.66646 3.68759 3.74361 3.75840 Alpha virt. eigenvalues -- 3.79433 3.81506 3.86391 3.89831 3.92600 Alpha virt. eigenvalues -- 4.18887 4.19565 4.21262 4.22493 4.23606 Alpha virt. eigenvalues -- 4.27872 4.31320 4.39533 4.41676 4.42356 Alpha virt. eigenvalues -- 4.46300 5.98033 6.39844 6.43016 6.48872 Alpha virt. eigenvalues -- 9.10150 9.10413 9.22894 9.28007 9.46738 Alpha virt. eigenvalues -- 11.54162 11.68289 11.73843 23.84948 23.89921 Alpha virt. eigenvalues -- 23.96665 23.99096 24.01565 24.05149 66.89885 Alpha virt. eigenvalues -- 141.47729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565744 0.297447 0.092820 -0.118870 0.138994 -0.027183 2 Si 0.297447 11.497884 0.258740 -0.068206 -0.129838 -0.003175 3 C 0.092820 0.258740 5.710008 0.046615 -0.023791 0.011741 4 C -0.118870 -0.068206 0.046615 5.393425 0.109644 -0.037378 5 C 0.138994 -0.129838 -0.023791 0.109644 5.464757 0.412102 6 H -0.027183 -0.003175 0.011741 -0.037378 0.412102 0.606359 7 H -0.058483 0.025274 -0.015507 -0.032932 0.417778 -0.039848 8 H -0.000820 0.023666 -0.075786 0.468357 -0.076124 -0.008185 9 H 0.013361 0.002249 -0.018070 0.386609 -0.027456 -0.000989 10 H -0.010165 -0.016222 0.392452 -0.039886 0.015316 -0.000184 11 H -0.005421 -0.024185 0.394958 -0.029626 0.016793 -0.000181 12 F 0.034409 0.308558 0.027571 -0.021105 -0.021014 -0.000085 13 C -0.042660 0.288521 -0.027362 0.030224 -0.034155 -0.001345 14 C -0.019851 -0.044694 -0.017664 0.021676 0.033626 0.000587 15 H -0.002750 0.006805 -0.002690 -0.001725 -0.000401 0.000027 16 H 0.001422 -0.002498 0.000448 0.001057 -0.000647 -0.000002 17 H -0.002183 0.006594 0.000560 -0.004338 0.000621 0.000003 18 H -0.008962 -0.022503 -0.000617 -0.000568 0.000947 -0.000000 19 H 0.001301 -0.007975 -0.013319 -0.000812 -0.000741 0.000011 20 H 0.390922 -0.046119 -0.003162 0.014667 0.005731 -0.001844 21 H 0.397730 0.019540 -0.016117 0.021145 -0.085706 -0.011229 7 8 9 10 11 12 1 C -0.058483 -0.000820 0.013361 -0.010165 -0.005421 0.034409 2 Si 0.025274 0.023666 0.002249 -0.016222 -0.024185 0.308558 3 C -0.015507 -0.075786 -0.018070 0.392452 0.394958 0.027571 4 C -0.032932 0.468357 0.386609 -0.039886 -0.029626 -0.021105 5 C 0.417778 -0.076124 -0.027456 0.015316 0.016793 -0.021014 6 H -0.039848 -0.008185 -0.000989 -0.000184 -0.000181 -0.000085 7 H 0.592574 0.007950 -0.008209 0.000925 -0.000212 -0.000997 8 H 0.007950 0.600056 -0.039805 0.007414 -0.010788 -0.000141 9 H -0.008209 -0.039805 0.604894 -0.011763 -0.000574 -0.000025 10 H 0.000925 0.007414 -0.011763 0.561424 -0.030062 -0.002442 11 H -0.000212 -0.010788 -0.000574 -0.030062 0.572517 0.000766 12 F -0.000997 -0.000141 -0.000025 -0.002442 0.000766 9.230664 13 C -0.000017 -0.001033 -0.000653 -0.002991 0.007184 -0.063535 14 C -0.000442 -0.000193 -0.000059 0.003393 -0.006259 0.014758 15 H 0.000005 -0.000039 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000147 0.000031 -0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000009 -0.000051 -0.000054 -0.000425 19 H 0.000005 0.000039 -0.000004 0.000085 0.000729 0.000950 20 H -0.009023 -0.000134 -0.000195 -0.000028 0.000028 -0.001227 21 H 0.007827 0.000601 -0.000092 -0.000172 -0.000107 0.000807 13 14 15 16 17 18 1 C -0.042660 -0.019851 -0.002750 0.001422 -0.002183 -0.008962 2 Si 0.288521 -0.044694 0.006805 -0.002498 0.006594 -0.022503 3 C -0.027362 -0.017664 -0.002690 0.000448 0.000560 -0.000617 4 C 0.030224 0.021676 -0.001725 0.001057 -0.004338 -0.000568 5 C -0.034155 0.033626 -0.000401 -0.000647 0.000621 0.000947 6 H -0.001345 0.000587 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000017 -0.000442 0.000005 0.000000 0.000006 0.000010 8 H -0.001033 -0.000193 -0.000039 -0.000009 0.000147 0.000008 9 H -0.000653 -0.000059 -0.000002 -0.000001 0.000031 0.000009 10 H -0.002991 0.003393 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007184 -0.006259 0.000119 -0.000101 0.000879 -0.000054 12 F -0.063535 0.014758 -0.000052 -0.000153 -0.000047 -0.000425 13 C 5.908625 -0.210790 -0.056980 -0.007801 -0.063344 0.408042 14 C -0.210790 5.460572 0.426571 0.384428 0.430298 -0.038559 15 H -0.056980 0.426571 0.575596 -0.031064 -0.034725 -0.005425 16 H -0.007801 0.384428 -0.031064 0.579907 -0.031330 -0.007546 17 H -0.063344 0.430298 -0.034725 -0.031330 0.573557 0.007696 18 H 0.408042 -0.038559 -0.005425 -0.007546 0.007696 0.572163 19 H 0.393453 -0.036327 0.007538 -0.008134 -0.004733 -0.030930 20 H -0.000865 0.004184 -0.000065 -0.000002 -0.000018 0.000075 21 H 0.006146 -0.009259 0.002339 -0.000078 0.000163 0.000790 19 20 21 1 C 0.001301 0.390922 0.397730 2 Si -0.007975 -0.046119 0.019540 3 C -0.013319 -0.003162 -0.016117 4 C -0.000812 0.014667 0.021145 5 C -0.000741 0.005731 -0.085706 6 H 0.000011 -0.001844 -0.011229 7 H 0.000005 -0.009023 0.007827 8 H 0.000039 -0.000134 0.000601 9 H -0.000004 -0.000195 -0.000092 10 H 0.000085 -0.000028 -0.000172 11 H 0.000729 0.000028 -0.000107 12 F 0.000950 -0.001227 0.000807 13 C 0.393453 -0.000865 0.006146 14 C -0.036327 0.004184 -0.009259 15 H 0.007538 -0.000065 0.002339 16 H -0.008134 -0.000002 -0.000078 17 H -0.004733 -0.000018 0.000163 18 H -0.030930 0.000075 0.000790 19 H 0.570807 -0.000091 -0.000055 20 H -0.000091 0.559653 -0.031465 21 H -0.000055 -0.031465 0.580952 Mulliken charges: 1 1 C -0.636802 2 Si 1.630138 3 C -0.721827 4 C -0.137971 5 C -0.216435 6 H 0.100799 7 H 0.113317 8 H 0.104818 9 H 0.100745 10 H 0.132987 11 H 0.113595 12 F -0.507234 13 C -0.528664 14 C -0.395995 15 H 0.116947 16 H 0.122103 17 H 0.120163 18 H 0.125899 19 H 0.128201 20 H 0.118979 21 H 0.116239 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401585 2 Si 1.630138 3 C -0.475245 4 C 0.067591 5 C -0.002320 12 F -0.507234 13 C -0.274564 14 C -0.036782 APT charges: 1 1 C -0.291432 2 Si 1.589718 3 C -0.290774 4 C 0.116039 5 C 0.116843 6 H -0.057629 7 H -0.039617 8 H -0.043241 9 H -0.053947 10 H -0.016269 11 H -0.003274 12 F -0.713717 13 C -0.273791 14 C 0.085423 15 H -0.014532 16 H -0.033250 17 H -0.014859 18 H -0.020882 19 H -0.021880 20 H -0.010680 21 H -0.008250 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310363 2 Si 1.589718 3 C -0.310316 4 C 0.018850 5 C 0.019597 12 F -0.713717 13 C -0.316552 14 C 0.022783 Electronic spatial extent (au): = 1261.1480 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1581 Y= -1.8914 Z= 0.2209 Tot= 1.9108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2664 YY= -63.3258 ZZ= -57.1468 XY= 0.9151 XZ= -0.1728 YZ= 0.5857 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6466 YY= -4.4128 ZZ= 1.7662 XY= 0.9151 XZ= -0.1728 YZ= 0.5857 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4927 YYY= 2.6132 ZZZ= -1.9194 XYY= 1.7948 XXY= 7.0622 XXZ= -1.6475 XZZ= -2.4028 YZZ= 6.5731 YYZ= 1.9173 XYZ= -1.0276 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6216 YYYY= -477.0599 ZZZZ= -333.1799 XXXY= -3.0399 XXXZ= -3.0816 YYYX= -1.4549 YYYZ= 0.2388 ZZZX= 1.0078 ZZZY= -3.3479 XXYY= -232.5529 XXZZ= -210.9601 YYZZ= -123.8374 XXYZ= -2.4027 YYXZ= 1.2657 ZZXY= -1.3318 N-N= 4.865805259221D+02 E-N=-2.449464065705D+03 KE= 6.240374203727D+02 Exact polarizability: 102.747 -1.145 85.431 0.207 0.957 86.936 Approx polarizability: 131.153 -1.687 123.884 0.037 -0.087 124.146 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 -0.000119320 0.000028167 0.000233684 2 14 0.000035878 -0.000107763 0.000016377 3 6 0.000028719 -0.000002703 0.000161907 4 6 -0.000045859 0.000019970 0.000018648 5 6 0.000015012 -0.000022263 0.000024938 6 1 0.000013739 0.000003606 -0.000002607 7 1 0.000002088 -0.000000759 0.000011455 8 1 0.000018332 -0.000010734 -0.000005824 9 1 -0.000005135 -0.000011669 0.000002761 10 1 -0.000058441 -0.000044698 -0.000108355 11 1 0.000042559 0.000079245 -0.000088998 12 9 0.000010178 0.000020291 -0.000003449 13 6 0.000718193 -0.001134694 0.000065386 14 6 0.000192801 0.000080938 -0.000026682 15 1 -0.000001125 -0.000077962 -0.000029828 16 1 0.000014054 0.000042700 0.000010799 17 1 0.000017354 -0.000061416 0.000040305 18 1 -0.000512800 0.000550416 -0.000669501 19 1 -0.000477001 0.000656223 0.000604832 20 1 0.000092181 0.000098978 -0.000110413 21 1 0.000018591 -0.000105874 -0.000145434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134694 RMS 0.000255632 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 486.5774930426 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000072 0.000096 -0.000042 Rot= 1.000000 0.000000 -0.000003 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) = -626.034449011 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.63136807D+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= 6.63D+01 1.76D+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= 4.45D+00 2.73D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.74D-02 2.81D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.57D-07 5.03D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.72D-10 1.44D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.98D-13 5.11D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10967 -24.64782 -10.17173 -10.17084 -10.17079 Alpha occ. eigenvalues -- -10.16096 -10.15277 -10.15253 -5.27962 -3.64043 Alpha occ. eigenvalues -- -3.63690 -3.63623 -1.16475 -0.80768 -0.76296 Alpha occ. eigenvalues -- -0.71197 -0.65125 -0.62411 -0.57001 -0.51311 Alpha occ. eigenvalues -- -0.47216 -0.46857 -0.45023 -0.43890 -0.43129 Alpha occ. eigenvalues -- -0.42220 -0.41153 -0.37858 -0.37662 -0.36823 Alpha occ. eigenvalues -- -0.35858 -0.35470 -0.34037 -0.33043 -0.28915 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00841 0.00791 0.01414 0.01740 0.02555 Alpha virt. eigenvalues -- 0.03852 0.04261 0.04942 0.05362 0.05666 Alpha virt. eigenvalues -- 0.06874 0.07181 0.07514 0.08870 0.09008 Alpha virt. eigenvalues -- 0.09888 0.10220 0.10450 0.10898 0.12181 Alpha virt. eigenvalues -- 0.12251 0.12927 0.13112 0.13632 0.14201 Alpha virt. eigenvalues -- 0.14389 0.14943 0.15258 0.16149 0.17425 Alpha virt. eigenvalues -- 0.17568 0.18214 0.19567 0.20331 0.20774 Alpha virt. eigenvalues -- 0.21190 0.21920 0.22980 0.23774 0.24746 Alpha virt. eigenvalues -- 0.25461 0.26363 0.27777 0.28765 0.29187 Alpha virt. eigenvalues -- 0.29837 0.30387 0.31743 0.33208 0.34103 Alpha virt. eigenvalues -- 0.34245 0.34817 0.35611 0.36663 0.38202 Alpha virt. eigenvalues -- 0.38773 0.39368 0.41728 0.42021 0.43341 Alpha virt. eigenvalues -- 0.44567 0.46481 0.46951 0.47233 0.48706 Alpha virt. eigenvalues -- 0.52121 0.53039 0.53831 0.54453 0.55814 Alpha virt. eigenvalues -- 0.56777 0.57600 0.59145 0.60152 0.61188 Alpha virt. eigenvalues -- 0.62015 0.62478 0.63768 0.64070 0.65536 Alpha virt. eigenvalues -- 0.66375 0.67373 0.67755 0.70210 0.71178 Alpha virt. eigenvalues -- 0.71525 0.72963 0.73686 0.74216 0.74964 Alpha virt. eigenvalues -- 0.75116 0.75325 0.77359 0.78807 0.81029 Alpha virt. eigenvalues -- 0.82229 0.84575 0.87335 0.89132 0.90585 Alpha virt. eigenvalues -- 0.91413 0.93530 0.95332 0.96945 1.01137 Alpha virt. eigenvalues -- 1.02378 1.04584 1.05773 1.07086 1.09990 Alpha virt. eigenvalues -- 1.12122 1.14532 1.17299 1.18951 1.20851 Alpha virt. eigenvalues -- 1.23242 1.23724 1.25507 1.27663 1.29219 Alpha virt. eigenvalues -- 1.30106 1.31268 1.31624 1.34027 1.38584 Alpha virt. eigenvalues -- 1.38831 1.39720 1.39973 1.41761 1.45646 Alpha virt. eigenvalues -- 1.47312 1.48595 1.49187 1.50203 1.52311 Alpha virt. eigenvalues -- 1.58033 1.66919 1.67388 1.69525 1.70847 Alpha virt. eigenvalues -- 1.72827 1.76258 1.79949 1.81848 1.83436 Alpha virt. eigenvalues -- 1.84386 1.85699 1.86239 1.88313 1.89905 Alpha virt. eigenvalues -- 1.92629 1.94737 1.96329 1.98910 2.01762 Alpha virt. eigenvalues -- 2.04103 2.07642 2.09461 2.13508 2.14743 Alpha virt. eigenvalues -- 2.16202 2.17565 2.21112 2.22206 2.23667 Alpha virt. eigenvalues -- 2.25238 2.26018 2.26557 2.28127 2.30208 Alpha virt. eigenvalues -- 2.32241 2.33290 2.35835 2.36283 2.37930 Alpha virt. eigenvalues -- 2.40381 2.41713 2.44563 2.44918 2.47020 Alpha virt. eigenvalues -- 2.52250 2.55817 2.56845 2.61375 2.64066 Alpha virt. eigenvalues -- 2.72525 2.74210 2.74795 2.77022 2.78280 Alpha virt. eigenvalues -- 2.80684 2.81504 2.82744 2.83726 2.85131 Alpha virt. eigenvalues -- 2.86580 2.89605 2.91900 2.99952 3.02742 Alpha virt. eigenvalues -- 3.11889 3.20121 3.21996 3.23013 3.25836 Alpha virt. eigenvalues -- 3.27567 3.28678 3.32157 3.34399 3.38459 Alpha virt. eigenvalues -- 3.38844 3.41028 3.44259 3.45038 3.45798 Alpha virt. eigenvalues -- 3.49140 3.51568 3.53078 3.55020 3.55878 Alpha virt. eigenvalues -- 3.56949 3.59748 3.61079 3.62657 3.63905 Alpha virt. eigenvalues -- 3.64862 3.66558 3.68748 3.74355 3.75859 Alpha virt. eigenvalues -- 3.79422 3.81466 3.86216 3.89822 3.92662 Alpha virt. eigenvalues -- 4.18827 4.19424 4.21261 4.22541 4.23222 Alpha virt. eigenvalues -- 4.27902 4.31303 4.39765 4.41936 4.42568 Alpha virt. eigenvalues -- 4.46288 5.97994 6.39848 6.43016 6.48868 Alpha virt. eigenvalues -- 9.10147 9.10415 9.22909 9.28057 9.46729 Alpha virt. eigenvalues -- 11.54131 11.68322 11.73897 23.84950 23.90003 Alpha virt. eigenvalues -- 23.96678 23.99117 24.01709 24.05163 66.89879 Alpha virt. eigenvalues -- 141.47685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565783 0.298591 0.093322 -0.120374 0.139435 -0.027249 2 Si 0.298591 11.494809 0.258583 -0.066288 -0.130882 -0.003124 3 C 0.093322 0.258583 5.710385 0.046052 -0.023036 0.011727 4 C -0.120374 -0.066288 0.046052 5.392591 0.110403 -0.037398 5 C 0.139435 -0.130882 -0.023036 0.110403 5.464178 0.412177 6 H -0.027249 -0.003124 0.011727 -0.037398 0.412177 0.606356 7 H -0.058407 0.025348 -0.015599 -0.032931 0.417657 -0.039865 8 H -0.000736 0.023566 -0.075879 0.468470 -0.076172 -0.008183 9 H 0.013384 0.002148 -0.017925 0.386603 -0.027461 -0.000991 10 H -0.010084 -0.016169 0.392872 -0.040209 0.015328 -0.000182 11 H -0.005403 -0.024359 0.394790 -0.029108 0.016597 -0.000180 12 F 0.034485 0.308865 0.027367 -0.020890 -0.021170 -0.000085 13 C -0.042880 0.286259 -0.028016 0.029721 -0.034049 -0.001342 14 C -0.020242 -0.042180 -0.017357 0.021393 0.033794 0.000580 15 H -0.002717 0.006600 -0.002711 -0.001628 -0.000458 0.000027 16 H 0.001391 -0.002568 0.000418 0.001059 -0.000638 -0.000002 17 H -0.002124 0.006331 0.000533 -0.004226 0.000578 0.000003 18 H -0.008892 -0.023117 -0.000507 -0.000480 0.000996 -0.000001 19 H 0.001467 -0.008546 -0.013222 -0.000659 -0.000807 0.000010 20 H 0.391017 -0.045950 -0.003199 0.014633 0.005420 -0.001845 21 H 0.397437 0.019558 -0.016401 0.021528 -0.085938 -0.011246 7 8 9 10 11 12 1 C -0.058407 -0.000736 0.013384 -0.010084 -0.005403 0.034485 2 Si 0.025348 0.023566 0.002148 -0.016169 -0.024359 0.308865 3 C -0.015599 -0.075879 -0.017925 0.392872 0.394790 0.027367 4 C -0.032931 0.468470 0.386603 -0.040209 -0.029108 -0.020890 5 C 0.417657 -0.076172 -0.027461 0.015328 0.016597 -0.021170 6 H -0.039865 -0.008183 -0.000991 -0.000182 -0.000180 -0.000085 7 H 0.592652 0.007950 -0.008210 0.000920 -0.000211 -0.000991 8 H 0.007950 0.600074 -0.039831 0.007413 -0.010796 -0.000141 9 H -0.008210 -0.039831 0.604873 -0.011740 -0.000570 -0.000025 10 H 0.000920 0.007413 -0.011740 0.561379 -0.030244 -0.002428 11 H -0.000211 -0.010796 -0.000570 -0.030244 0.572449 0.000759 12 F -0.000991 -0.000141 -0.000025 -0.002428 0.000759 9.230800 13 C 0.000021 -0.000934 -0.000668 -0.003049 0.007482 -0.063583 14 C -0.000456 -0.000229 -0.000055 0.003396 -0.006327 0.014904 15 H 0.000005 -0.000042 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000007 0.000143 0.000031 0.000000 0.000874 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000368 19 H 0.000005 0.000038 -0.000004 0.000090 0.000700 0.001024 20 H -0.009011 -0.000132 -0.000196 -0.000028 0.000028 -0.001215 21 H 0.007833 0.000593 -0.000097 -0.000172 -0.000106 0.000797 13 14 15 16 17 18 1 C -0.042880 -0.020242 -0.002717 0.001391 -0.002124 -0.008892 2 Si 0.286259 -0.042180 0.006600 -0.002568 0.006331 -0.023117 3 C -0.028016 -0.017357 -0.002711 0.000418 0.000533 -0.000507 4 C 0.029721 0.021393 -0.001628 0.001059 -0.004226 -0.000480 5 C -0.034049 0.033794 -0.000458 -0.000638 0.000578 0.000996 6 H -0.001342 0.000580 0.000027 -0.000002 0.000003 -0.000001 7 H 0.000021 -0.000456 0.000005 0.000000 0.000007 0.000010 8 H -0.000934 -0.000229 -0.000042 -0.000009 0.000143 0.000008 9 H -0.000668 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003049 0.003396 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007482 -0.006327 0.000118 -0.000100 0.000874 -0.000056 12 F -0.063583 0.014904 -0.000051 -0.000152 -0.000047 -0.000368 13 C 5.912890 -0.215134 -0.056922 -0.007347 -0.063197 0.408283 14 C -0.215134 5.462583 0.426918 0.383948 0.430603 -0.036950 15 H -0.056922 0.426918 0.575437 -0.030990 -0.034973 -0.005531 16 H -0.007347 0.383948 -0.030990 0.579819 -0.031208 -0.007473 17 H -0.063197 0.430603 -0.034973 -0.031208 0.573279 0.007651 18 H 0.408283 -0.036950 -0.005531 -0.007473 0.007651 0.572564 19 H 0.393517 -0.034706 0.007502 -0.008064 -0.004846 -0.032720 20 H -0.000924 0.004165 -0.000063 -0.000002 -0.000017 0.000084 21 H 0.006559 -0.009419 0.002336 -0.000077 0.000160 0.000756 19 20 21 1 C 0.001467 0.391017 0.397437 2 Si -0.008546 -0.045950 0.019558 3 C -0.013222 -0.003199 -0.016401 4 C -0.000659 0.014633 0.021528 5 C -0.000807 0.005420 -0.085938 6 H 0.000010 -0.001845 -0.011246 7 H 0.000005 -0.009011 0.007833 8 H 0.000038 -0.000132 0.000593 9 H -0.000004 -0.000196 -0.000097 10 H 0.000090 -0.000028 -0.000172 11 H 0.000700 0.000028 -0.000106 12 F 0.001024 -0.001215 0.000797 13 C 0.393517 -0.000924 0.006559 14 C -0.034706 0.004165 -0.009419 15 H 0.007502 -0.000063 0.002336 16 H -0.008064 -0.000002 -0.000077 17 H -0.004846 -0.000017 0.000160 18 H -0.032720 0.000084 0.000756 19 H 0.571349 -0.000090 -0.000060 20 H -0.000090 0.559504 -0.031137 21 H -0.000060 -0.031137 0.580902 Mulliken charges: 1 1 C -0.637206 2 Si 1.632526 3 C -0.722195 4 C -0.138264 5 C -0.215954 6 H 0.100813 7 H 0.113273 8 H 0.104831 9 H 0.100730 10 H 0.132982 11 H 0.113664 12 F -0.507854 13 C -0.526688 14 C -0.399229 15 H 0.117174 16 H 0.121994 17 H 0.120446 18 H 0.125784 19 H 0.128022 20 H 0.118958 21 H 0.116194 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402054 2 Si 1.632526 3 C -0.475549 4 C 0.067298 5 C -0.001869 12 F -0.507854 13 C -0.272882 14 C -0.039615 APT charges: 1 1 C -0.291434 2 Si 1.590370 3 C -0.290645 4 C 0.115964 5 C 0.116850 6 H -0.057666 7 H -0.039679 8 H -0.043293 9 H -0.053972 10 H -0.016377 11 H -0.003355 12 F -0.713520 13 C -0.272959 14 C 0.084983 15 H -0.014320 16 H -0.033017 17 H -0.014583 18 H -0.021951 19 H -0.022960 20 H -0.010408 21 H -0.008028 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309869 2 Si 1.590370 3 C -0.310377 4 C 0.018699 5 C 0.019504 12 F -0.713520 13 C -0.317870 14 C 0.023063 Electronic spatial extent (au): = 1261.2188 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1651 Y= -1.8882 Z= 0.2184 Tot= 1.9080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2180 YY= -63.2889 ZZ= -57.1900 XY= 0.8921 XZ= -0.1733 YZ= 0.5809 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6810 YY= -4.3900 ZZ= 1.7089 XY= 0.8921 XZ= -0.1733 YZ= 0.5809 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7300 YYY= 2.5673 ZZZ= -1.9870 XYY= 1.7211 XXY= 7.1547 XXZ= -1.6301 XZZ= -2.2884 YZZ= 6.5611 YYZ= 1.9392 XYZ= -1.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.8709 YYYY= -476.9938 ZZZZ= -333.1520 XXXY= -3.3068 XXXZ= -3.0977 YYYX= -1.3362 YYYZ= 0.2371 ZZZX= 0.9826 ZZZY= -3.3470 XXYY= -232.3741 XXZZ= -211.1946 YYZZ= -123.8042 XXYZ= -2.4168 YYXZ= 1.2669 ZZXY= -1.2764 N-N= 4.865774930426D+02 E-N=-2.449458178085D+03 KE= 6.240373982623D+02 Exact polarizability: 102.755 -1.214 85.449 0.216 0.954 86.906 Approx polarizability: 131.174 -1.798 123.927 0.052 -0.096 124.063 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 0.000119420 -0.000030710 -0.000232004 2 14 -0.000037024 0.000107928 -0.000014704 3 6 -0.000028690 0.000005628 -0.000161858 4 6 0.000045743 -0.000018608 -0.000019920 5 6 -0.000014989 0.000020850 -0.000025082 6 1 -0.000013623 -0.000006243 0.000001413 7 1 -0.000001937 -0.000000163 -0.000009726 8 1 -0.000018446 0.000011327 0.000002572 9 1 0.000005028 0.000013880 -0.000004512 10 1 0.000058164 0.000048372 0.000110182 11 1 -0.000042626 -0.000075106 0.000088336 12 9 -0.000010036 -0.000019907 0.000008479 13 6 -0.000729562 0.001150489 -0.000065237 14 6 -0.000193675 -0.000082933 0.000024994 15 1 0.000001048 0.000075867 0.000027423 16 1 -0.000013977 -0.000042704 -0.000012993 17 1 -0.000017581 0.000062669 -0.000043420 18 1 0.000519317 -0.000559258 0.000664590 19 1 0.000483790 -0.000660524 -0.000595343 20 1 -0.000092055 -0.000103249 0.000112422 21 1 -0.000018290 0.000102394 0.000144388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150489 RMS 0.000257599 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 486.5796350392 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000012 -0.000113 -0.000058 Rot= 1.000000 0.000000 -0.000003 0.000011 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) = -626.034448222 A.U. after 6 cycles NFock= 6 Conv=0.90D-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 0.63187061D+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= 6.63D+01 1.75D+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= 4.45D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.04D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 5.33D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64783 -10.17168 -10.17093 -10.17073 Alpha occ. eigenvalues -- -10.16100 -10.15275 -10.15259 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16477 -0.80771 -0.76291 Alpha occ. eigenvalues -- -0.71200 -0.65126 -0.62393 -0.57007 -0.51308 Alpha occ. eigenvalues -- -0.47192 -0.46886 -0.45076 -0.43873 -0.43122 Alpha occ. eigenvalues -- -0.42219 -0.41157 -0.37839 -0.37635 -0.36815 Alpha occ. eigenvalues -- -0.35909 -0.35479 -0.34044 -0.33036 -0.28894 Alpha occ. eigenvalues -- -0.28350 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01415 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03850 0.04261 0.04938 0.05364 0.05671 Alpha virt. eigenvalues -- 0.06875 0.07175 0.07512 0.08868 0.09003 Alpha virt. eigenvalues -- 0.09890 0.10222 0.10446 0.10897 0.12185 Alpha virt. eigenvalues -- 0.12247 0.12927 0.13107 0.13630 0.14211 Alpha virt. eigenvalues -- 0.14392 0.14938 0.15260 0.16142 0.17423 Alpha virt. eigenvalues -- 0.17589 0.18217 0.19552 0.20344 0.20777 Alpha virt. eigenvalues -- 0.21182 0.21916 0.22979 0.23781 0.24723 Alpha virt. eigenvalues -- 0.25454 0.26368 0.27785 0.28768 0.29171 Alpha virt. eigenvalues -- 0.29828 0.30348 0.31732 0.33211 0.34119 Alpha virt. eigenvalues -- 0.34236 0.34794 0.35694 0.36657 0.38210 Alpha virt. eigenvalues -- 0.38774 0.39347 0.41746 0.42017 0.43333 Alpha virt. eigenvalues -- 0.44566 0.46467 0.46965 0.47243 0.48664 Alpha virt. eigenvalues -- 0.52136 0.53042 0.53806 0.54474 0.55810 Alpha virt. eigenvalues -- 0.56756 0.57594 0.59149 0.60142 0.61163 Alpha virt. eigenvalues -- 0.62024 0.62501 0.63763 0.64060 0.65547 Alpha virt. eigenvalues -- 0.66343 0.67404 0.67788 0.70183 0.71194 Alpha virt. eigenvalues -- 0.71515 0.72978 0.73704 0.74209 0.74950 Alpha virt. eigenvalues -- 0.75112 0.75296 0.77353 0.78786 0.81024 Alpha virt. eigenvalues -- 0.82262 0.84546 0.87345 0.89117 0.90695 Alpha virt. eigenvalues -- 0.91406 0.93566 0.95356 0.96949 1.01152 Alpha virt. eigenvalues -- 1.02371 1.04593 1.05721 1.07050 1.10011 Alpha virt. eigenvalues -- 1.12140 1.14500 1.17288 1.18975 1.20859 Alpha virt. eigenvalues -- 1.23221 1.23712 1.25507 1.27675 1.29235 Alpha virt. eigenvalues -- 1.30114 1.31261 1.31607 1.34032 1.38593 Alpha virt. eigenvalues -- 1.38845 1.39730 1.39966 1.41725 1.45673 Alpha virt. eigenvalues -- 1.47338 1.48574 1.49182 1.50219 1.52293 Alpha virt. eigenvalues -- 1.58017 1.66643 1.67325 1.69519 1.70863 Alpha virt. eigenvalues -- 1.72915 1.76205 1.79992 1.81880 1.83329 Alpha virt. eigenvalues -- 1.84378 1.85633 1.86240 1.88235 1.89877 Alpha virt. eigenvalues -- 1.92669 1.94779 1.96230 1.99059 2.01690 Alpha virt. eigenvalues -- 2.04218 2.07661 2.09450 2.13570 2.14775 Alpha virt. eigenvalues -- 2.16205 2.17668 2.21102 2.22128 2.23689 Alpha virt. eigenvalues -- 2.25182 2.26049 2.26530 2.28139 2.30338 Alpha virt. eigenvalues -- 2.32198 2.33038 2.35841 2.36209 2.37955 Alpha virt. eigenvalues -- 2.40329 2.41676 2.44487 2.44859 2.47005 Alpha virt. eigenvalues -- 2.52298 2.55773 2.56956 2.61403 2.64141 Alpha virt. eigenvalues -- 2.72495 2.74278 2.74719 2.76999 2.78342 Alpha virt. eigenvalues -- 2.80643 2.81559 2.82765 2.83675 2.85154 Alpha virt. eigenvalues -- 2.86552 2.89629 2.91911 2.99944 3.02749 Alpha virt. eigenvalues -- 3.11946 3.19987 3.22049 3.23037 3.25852 Alpha virt. eigenvalues -- 3.27547 3.28603 3.32006 3.34374 3.38582 Alpha virt. eigenvalues -- 3.38803 3.41039 3.44301 3.45055 3.45765 Alpha virt. eigenvalues -- 3.49125 3.51572 3.53096 3.55026 3.55870 Alpha virt. eigenvalues -- 3.56965 3.59685 3.61047 3.62754 3.63828 Alpha virt. eigenvalues -- 3.64841 3.66576 3.68741 3.74297 3.75887 Alpha virt. eigenvalues -- 3.79440 3.81450 3.86291 3.89837 3.92639 Alpha virt. eigenvalues -- 4.18835 4.19521 4.21228 4.22569 4.23390 Alpha virt. eigenvalues -- 4.27908 4.31231 4.39663 4.41740 4.42582 Alpha virt. eigenvalues -- 4.46308 5.98011 6.39846 6.43016 6.48866 Alpha virt. eigenvalues -- 9.10148 9.10415 9.22903 9.28033 9.46733 Alpha virt. eigenvalues -- 11.54149 11.68304 11.73879 23.84946 23.89964 Alpha virt. eigenvalues -- 23.96666 23.99125 24.01631 24.05169 66.89881 Alpha virt. eigenvalues -- 141.47705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565831 0.297431 0.092999 -0.119375 0.139008 -0.027593 2 Si 0.297431 11.496726 0.259398 -0.068362 -0.129604 -0.003166 3 C 0.092999 0.259398 5.709425 0.046664 -0.023144 0.011616 4 C -0.119375 -0.068362 0.046664 5.392118 0.109492 -0.037438 5 C 0.139008 -0.129604 -0.023144 0.109492 5.465947 0.412324 6 H -0.027593 -0.003166 0.011616 -0.037438 0.412324 0.606231 7 H -0.058712 0.025500 -0.015378 -0.033228 0.417513 -0.039297 8 H -0.001093 0.023386 -0.075598 0.468692 -0.075696 -0.008156 9 H 0.013423 0.002176 -0.017520 0.386122 -0.027107 -0.000993 10 H -0.010098 -0.016273 0.392709 -0.039941 0.015167 -0.000181 11 H -0.005424 -0.024276 0.395037 -0.029416 0.016685 -0.000181 12 F 0.034385 0.308590 0.027464 -0.020930 -0.021054 -0.000085 13 C -0.042685 0.287883 -0.027644 0.029696 -0.034067 -0.001346 14 C -0.019988 -0.043607 -0.017693 0.021810 0.033532 0.000577 15 H -0.002701 0.006714 -0.002703 -0.001659 -0.000455 0.000027 16 H 0.001398 -0.002502 0.000434 0.001044 -0.000638 -0.000002 17 H -0.002144 0.006424 0.000568 -0.004277 0.000612 0.000003 18 H -0.008949 -0.022777 -0.000537 -0.000568 0.001006 -0.000000 19 H 0.001396 -0.008274 -0.013270 -0.000721 -0.000769 0.000011 20 H 0.390951 -0.046088 -0.003173 0.014716 0.005565 -0.001861 21 H 0.397505 0.019655 -0.016265 0.021410 -0.085869 -0.011223 7 8 9 10 11 12 1 C -0.058712 -0.001093 0.013423 -0.010098 -0.005424 0.034385 2 Si 0.025500 0.023386 0.002176 -0.016273 -0.024276 0.308590 3 C -0.015378 -0.075598 -0.017520 0.392709 0.395037 0.027464 4 C -0.033228 0.468692 0.386122 -0.039941 -0.029416 -0.020930 5 C 0.417513 -0.075696 -0.027107 0.015167 0.016685 -0.021054 6 H -0.039297 -0.008156 -0.000993 -0.000181 -0.000181 -0.000085 7 H 0.592420 0.007950 -0.008243 0.000920 -0.000216 -0.001010 8 H 0.007950 0.600326 -0.040511 0.007416 -0.010764 -0.000140 9 H -0.008243 -0.040511 0.605143 -0.011754 -0.000552 -0.000025 10 H 0.000920 0.007416 -0.011754 0.561317 -0.030170 -0.002443 11 H -0.000216 -0.010764 -0.000552 -0.030170 0.572395 0.000759 12 F -0.001010 -0.000140 -0.000025 -0.002443 0.000759 9.230665 13 C 0.000013 -0.000879 -0.000649 -0.002992 0.007304 -0.063453 14 C -0.000454 -0.000263 -0.000055 0.003393 -0.006272 0.014781 15 H 0.000005 -0.000039 -0.000002 -0.000030 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000142 0.000031 -0.000000 0.000874 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000054 -0.000402 19 H 0.000006 0.000038 -0.000004 0.000087 0.000715 0.000986 20 H -0.009041 -0.000129 -0.000195 -0.000028 0.000028 -0.001221 21 H 0.007831 0.000605 -0.000096 -0.000172 -0.000106 0.000801 13 14 15 16 17 18 1 C -0.042685 -0.019988 -0.002701 0.001398 -0.002144 -0.008949 2 Si 0.287883 -0.043607 0.006714 -0.002502 0.006424 -0.022777 3 C -0.027644 -0.017693 -0.002703 0.000434 0.000568 -0.000537 4 C 0.029696 0.021810 -0.001659 0.001044 -0.004277 -0.000568 5 C -0.034067 0.033532 -0.000455 -0.000638 0.000612 0.001006 6 H -0.001346 0.000577 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000013 -0.000454 0.000005 0.000000 0.000007 0.000010 8 H -0.000879 -0.000263 -0.000039 -0.000009 0.000142 0.000008 9 H -0.000649 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002992 0.003393 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007304 -0.006272 0.000118 -0.000100 0.000874 -0.000054 12 F -0.063453 0.014781 -0.000051 -0.000153 -0.000047 -0.000402 13 C 5.909698 -0.212110 -0.056885 -0.007736 -0.063235 0.408132 14 C -0.212110 5.460554 0.426712 0.384274 0.430474 -0.037738 15 H -0.056885 0.426712 0.575588 -0.030932 -0.035060 -0.005491 16 H -0.007736 0.384274 -0.030932 0.579764 -0.031173 -0.007504 17 H -0.063235 0.430474 -0.035060 -0.031173 0.573480 0.007672 18 H 0.408132 -0.037738 -0.005491 -0.007504 0.007672 0.572344 19 H 0.393444 -0.035486 0.007517 -0.008096 -0.004804 -0.031826 20 H -0.000898 0.004177 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006362 -0.009355 0.002339 -0.000077 0.000161 0.000774 19 20 21 1 C 0.001396 0.390951 0.397505 2 Si -0.008274 -0.046088 0.019655 3 C -0.013270 -0.003173 -0.016265 4 C -0.000721 0.014716 0.021410 5 C -0.000769 0.005565 -0.085869 6 H 0.000011 -0.001861 -0.011223 7 H 0.000006 -0.009041 0.007831 8 H 0.000038 -0.000129 0.000605 9 H -0.000004 -0.000195 -0.000096 10 H 0.000087 -0.000028 -0.000172 11 H 0.000715 0.000028 -0.000106 12 F 0.000986 -0.001221 0.000801 13 C 0.393444 -0.000898 0.006362 14 C -0.035486 0.004177 -0.009355 15 H 0.007517 -0.000064 0.002339 16 H -0.008096 -0.000002 -0.000077 17 H -0.004804 -0.000017 0.000161 18 H -0.031826 0.000080 0.000774 19 H 0.571073 -0.000091 -0.000058 20 H -0.000091 0.559626 -0.031330 21 H -0.000058 -0.031330 0.581013 Mulliken charges: 1 1 C -0.635566 2 Si 1.631047 3 C -0.723387 4 C -0.135850 5 C -0.218449 6 H 0.100734 7 H 0.113405 8 H 0.104713 9 H 0.100803 10 H 0.133122 11 H 0.113617 12 F -0.507417 13 C -0.527953 14 C -0.397265 15 H 0.117050 16 H 0.122008 17 H 0.120309 18 H 0.125864 19 H 0.128125 20 H 0.118994 21 H 0.116095 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.400477 2 Si 1.631047 3 C -0.476648 4 C 0.069665 5 C -0.004309 12 F -0.507417 13 C -0.273963 14 C -0.037898 APT charges: 1 1 C -0.291398 2 Si 1.590011 3 C -0.290739 4 C 0.116556 5 C 0.116429 6 H -0.057070 7 H -0.039098 8 H -0.043872 9 H -0.054656 10 H -0.016285 11 H -0.003213 12 F -0.713651 13 C -0.273291 14 C 0.085226 15 H -0.014514 16 H -0.032955 17 H -0.014811 18 H -0.021396 19 H -0.022435 20 H -0.010657 21 H -0.008180 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310235 2 Si 1.590011 3 C -0.310237 4 C 0.018028 5 C 0.020261 12 F -0.713651 13 C -0.317122 14 C 0.022946 Electronic spatial extent (au): = 1261.1750 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1619 Y= -1.8928 Z= 0.2187 Tot= 1.9123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2631 YY= -63.2873 ZZ= -57.1701 XY= 0.8833 XZ= -0.1716 YZ= 0.5832 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6437 YY= -4.3805 ZZ= 1.7368 XY= 0.8833 XZ= -0.1716 YZ= 0.5832 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7321 YYY= 2.5560 ZZZ= -1.9501 XYY= 1.8375 XXY= 7.0784 XXZ= -1.6350 XZZ= -2.3466 YZZ= 6.5576 YYZ= 1.9171 XYZ= -1.0186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6051 YYYY= -477.0014 ZZZZ= -333.1416 XXXY= -3.2539 XXXZ= -3.0875 YYYX= -1.5023 YYYZ= 0.2655 ZZZX= 1.0466 ZZZY= -3.3673 XXYY= -232.3146 XXZZ= -211.1416 YYZZ= -123.8071 XXYZ= -2.4270 YYXZ= 1.2429 ZZXY= -1.3524 N-N= 4.865796350392D+02 E-N=-2.449462241630D+03 KE= 6.240374551064D+02 Exact polarizability: 102.719 -1.211 85.471 0.191 0.965 86.916 Approx polarizability: 131.114 -1.796 123.964 0.018 -0.079 124.092 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 -0.000095388 0.000027280 -0.000007227 2 14 -0.000039483 -0.000015913 0.000055943 3 6 0.000070632 -0.000057402 -0.000068158 4 6 0.000380552 -0.001038105 -0.000362259 5 6 -0.000798190 -0.000273364 -0.000318228 6 1 0.000465149 0.000462093 -0.000043334 7 1 0.000486231 -0.000245685 0.000390629 8 1 -0.000635005 0.000334619 0.000436103 9 1 0.000132875 0.000814545 -0.000070325 10 1 0.000002215 0.000011936 0.000019192 11 1 -0.000014842 -0.000015329 0.000017199 12 9 0.000003922 0.000010068 -0.000005781 13 6 0.000120227 -0.000003016 -0.000010422 14 6 0.000215732 -0.000053416 -0.000003392 15 1 -0.000155419 0.000106868 0.000129922 16 1 0.000036582 -0.000133552 0.000008110 17 1 -0.000162063 0.000083941 -0.000142163 18 1 -0.000014185 0.000001319 -0.000013729 19 1 -0.000021967 -0.000000755 0.000017313 20 1 0.000009811 0.000005659 -0.000012435 21 1 0.000012612 -0.000021792 -0.000016956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038105 RMS 0.000271977 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 486.5784277580 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000012 0.000113 0.000058 Rot= 1.000000 -0.000000 0.000003 -0.000011 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) = -626.034448238 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 0.62701837D+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= 6.63D+01 1.75D+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= 4.46D+00 2.55D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.12D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.08D-13 5.52D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64781 -10.17180 -10.17079 -10.17077 Alpha occ. eigenvalues -- -10.16099 -10.15281 -10.15251 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80769 -0.76293 Alpha occ. eigenvalues -- -0.71198 -0.65124 -0.62394 -0.57000 -0.51304 Alpha occ. eigenvalues -- -0.47240 -0.46835 -0.45094 -0.43866 -0.43142 Alpha occ. eigenvalues -- -0.42213 -0.41149 -0.37848 -0.37615 -0.36809 Alpha occ. eigenvalues -- -0.35934 -0.35465 -0.34032 -0.33050 -0.28896 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01413 0.01735 0.02558 Alpha virt. eigenvalues -- 0.03860 0.04257 0.04940 0.05358 0.05664 Alpha virt. eigenvalues -- 0.06874 0.07186 0.07505 0.08869 0.09010 Alpha virt. eigenvalues -- 0.09893 0.10223 0.10446 0.10899 0.12177 Alpha virt. eigenvalues -- 0.12252 0.12923 0.13104 0.13628 0.14208 Alpha virt. eigenvalues -- 0.14390 0.14944 0.15250 0.16149 0.17424 Alpha virt. eigenvalues -- 0.17603 0.18213 0.19578 0.20325 0.20779 Alpha virt. eigenvalues -- 0.21182 0.21915 0.22980 0.23750 0.24752 Alpha virt. eigenvalues -- 0.25471 0.26340 0.27771 0.28763 0.29148 Alpha virt. eigenvalues -- 0.29818 0.30405 0.31750 0.33200 0.34107 Alpha virt. eigenvalues -- 0.34241 0.34844 0.35637 0.36663 0.38185 Alpha virt. eigenvalues -- 0.38777 0.39384 0.41721 0.42029 0.43341 Alpha virt. eigenvalues -- 0.44567 0.46505 0.46937 0.47242 0.48659 Alpha virt. eigenvalues -- 0.52103 0.53037 0.53798 0.54473 0.55795 Alpha virt. eigenvalues -- 0.56762 0.57613 0.59123 0.60180 0.61171 Alpha virt. eigenvalues -- 0.62006 0.62489 0.63768 0.64081 0.65538 Alpha virt. eigenvalues -- 0.66400 0.67387 0.67767 0.70191 0.71161 Alpha virt. eigenvalues -- 0.71531 0.72951 0.73686 0.74219 0.74980 Alpha virt. eigenvalues -- 0.75085 0.75315 0.77350 0.78800 0.81016 Alpha virt. eigenvalues -- 0.82271 0.84571 0.87342 0.89133 0.90715 Alpha virt. eigenvalues -- 0.91382 0.93617 0.95336 0.96965 1.01103 Alpha virt. eigenvalues -- 1.02419 1.04557 1.05718 1.07105 1.09951 Alpha virt. eigenvalues -- 1.12101 1.14573 1.17280 1.18942 1.20853 Alpha virt. eigenvalues -- 1.23289 1.23730 1.25510 1.27675 1.29220 Alpha virt. eigenvalues -- 1.30097 1.31255 1.31630 1.34074 1.38573 Alpha virt. eigenvalues -- 1.38823 1.39751 1.40007 1.41715 1.45604 Alpha virt. eigenvalues -- 1.47272 1.48582 1.49197 1.50178 1.52312 Alpha virt. eigenvalues -- 1.58044 1.66679 1.67312 1.69516 1.70850 Alpha virt. eigenvalues -- 1.72881 1.76221 1.79886 1.81797 1.83334 Alpha virt. eigenvalues -- 1.84424 1.85642 1.86236 1.88381 1.89850 Alpha virt. eigenvalues -- 1.92587 1.94722 1.96184 1.98962 2.01861 Alpha virt. eigenvalues -- 2.04211 2.07615 2.09465 2.13571 2.14749 Alpha virt. eigenvalues -- 2.16242 2.17684 2.21165 2.22283 2.23634 Alpha virt. eigenvalues -- 2.25228 2.26048 2.26562 2.28122 2.30049 Alpha virt. eigenvalues -- 2.32081 2.33032 2.35841 2.36215 2.37911 Alpha virt. eigenvalues -- 2.40390 2.41774 2.44549 2.45019 2.46919 Alpha virt. eigenvalues -- 2.52205 2.55878 2.56754 2.61317 2.64105 Alpha virt. eigenvalues -- 2.72593 2.74196 2.74805 2.77055 2.78273 Alpha virt. eigenvalues -- 2.80565 2.81614 2.82773 2.83661 2.85102 Alpha virt. eigenvalues -- 2.86601 2.89648 2.91906 2.99955 3.02741 Alpha virt. eigenvalues -- 3.11888 3.20007 3.21917 3.23118 3.25833 Alpha virt. eigenvalues -- 3.27603 3.28663 3.32028 3.34379 3.38635 Alpha virt. eigenvalues -- 3.38861 3.41047 3.44218 3.44988 3.45861 Alpha virt. eigenvalues -- 3.49127 3.51526 3.53028 3.55029 3.55896 Alpha virt. eigenvalues -- 3.56937 3.59783 3.61101 3.62585 3.63860 Alpha virt. eigenvalues -- 3.64878 3.66623 3.68777 3.74422 3.75812 Alpha virt. eigenvalues -- 3.79416 3.81524 3.86310 3.89818 3.92622 Alpha virt. eigenvalues -- 4.18885 4.19478 4.21294 4.22464 4.23437 Alpha virt. eigenvalues -- 4.27850 4.31395 4.39635 4.41907 4.42310 Alpha virt. eigenvalues -- 4.46280 5.98016 6.39847 6.43016 6.48874 Alpha virt. eigenvalues -- 9.10149 9.10413 9.22900 9.28030 9.46734 Alpha virt. eigenvalues -- 11.54144 11.68304 11.73860 23.84951 23.89964 Alpha virt. eigenvalues -- 23.96677 23.99088 24.01642 24.05145 66.89883 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565689 0.298622 0.093179 -0.119911 0.139417 -0.026833 2 Si 0.298622 11.495952 0.257906 -0.066106 -0.131127 -0.003134 3 C 0.093179 0.257906 5.710983 0.045986 -0.023697 0.011857 4 C -0.119911 -0.066106 0.045986 5.393932 0.110592 -0.037336 5 C 0.139417 -0.131127 -0.023697 0.110592 5.462984 0.411935 6 H -0.026833 -0.003134 0.011857 -0.037336 0.411935 0.606504 7 H -0.058182 0.025129 -0.015732 -0.032639 0.417912 -0.040423 8 H -0.000469 0.023857 -0.076069 0.468106 -0.076595 -0.008213 9 H 0.013329 0.002221 -0.018467 0.387057 -0.027807 -0.000987 10 H -0.010155 -0.016111 0.392617 -0.040160 0.015480 -0.000185 11 H -0.005399 -0.024272 0.394716 -0.029319 0.016703 -0.000180 12 F 0.034514 0.308835 0.027479 -0.021066 -0.021133 -0.000085 13 C -0.042862 0.286908 -0.027757 0.030244 -0.034142 -0.001340 14 C -0.020109 -0.043258 -0.017311 0.021256 0.033899 0.000589 15 H -0.002765 0.006687 -0.002698 -0.001693 -0.000405 0.000026 16 H 0.001415 -0.002561 0.000431 0.001071 -0.000647 -0.000002 17 H -0.002162 0.006500 0.000524 -0.004287 0.000586 0.000003 18 H -0.008902 -0.022847 -0.000588 -0.000477 0.000934 -0.000000 19 H 0.001371 -0.008259 -0.013269 -0.000748 -0.000779 0.000010 20 H 0.390992 -0.045981 -0.003188 0.014585 0.005584 -0.001828 21 H 0.397670 0.019442 -0.016255 0.021264 -0.085779 -0.011252 7 8 9 10 11 12 1 C -0.058182 -0.000469 0.013329 -0.010155 -0.005399 0.034514 2 Si 0.025129 0.023857 0.002221 -0.016111 -0.024272 0.308835 3 C -0.015732 -0.076069 -0.018467 0.392617 0.394716 0.027479 4 C -0.032639 0.468106 0.387057 -0.040160 -0.029319 -0.021066 5 C 0.417912 -0.076595 -0.027807 0.015480 0.016703 -0.021133 6 H -0.040423 -0.008213 -0.000987 -0.000185 -0.000180 -0.000085 7 H 0.592832 0.007952 -0.008177 0.000926 -0.000207 -0.000979 8 H 0.007952 0.599845 -0.039134 0.007411 -0.010821 -0.000141 9 H -0.008177 -0.039134 0.604654 -0.011751 -0.000591 -0.000025 10 H 0.000926 0.007411 -0.011751 0.561488 -0.030137 -0.002428 11 H -0.000207 -0.010821 -0.000591 -0.030137 0.572567 0.000766 12 F -0.000979 -0.000141 -0.000025 -0.002428 0.000766 9.230794 13 C -0.000009 -0.001090 -0.000671 -0.003051 0.007368 -0.063670 14 C -0.000445 -0.000159 -0.000060 0.003398 -0.006316 0.014882 15 H 0.000005 -0.000042 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000006 0.000148 0.000030 -0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000391 19 H 0.000005 0.000039 -0.000004 0.000088 0.000714 0.000988 20 H -0.008993 -0.000138 -0.000196 -0.000028 0.000028 -0.001221 21 H 0.007830 0.000590 -0.000094 -0.000172 -0.000106 0.000802 13 14 15 16 17 18 1 C -0.042862 -0.020109 -0.002765 0.001415 -0.002162 -0.008902 2 Si 0.286908 -0.043258 0.006687 -0.002561 0.006500 -0.022847 3 C -0.027757 -0.017311 -0.002698 0.000431 0.000524 -0.000588 4 C 0.030244 0.021256 -0.001693 0.001071 -0.004287 -0.000477 5 C -0.034142 0.033899 -0.000405 -0.000647 0.000586 0.000934 6 H -0.001340 0.000589 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000009 -0.000445 0.000005 0.000000 0.000006 0.000010 8 H -0.001090 -0.000159 -0.000042 -0.000010 0.000148 0.000008 9 H -0.000671 -0.000060 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003051 0.003398 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007368 -0.006316 0.000119 -0.000101 0.000879 -0.000056 12 F -0.063670 0.014882 -0.000052 -0.000152 -0.000047 -0.000391 13 C 5.911817 -0.213887 -0.057003 -0.007414 -0.063294 0.408241 14 C -0.213887 5.462692 0.426770 0.384102 0.430418 -0.037784 15 H -0.057003 0.426770 0.575442 -0.031123 -0.034637 -0.005465 16 H -0.007414 0.384102 -0.031123 0.579964 -0.031365 -0.007515 17 H -0.063294 0.430418 -0.034637 -0.031365 0.573353 0.007673 18 H 0.408241 -0.037784 -0.005465 -0.007515 0.007673 0.572328 19 H 0.393576 -0.035555 0.007521 -0.008102 -0.004775 -0.031813 20 H -0.000895 0.004173 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006347 -0.009325 0.002335 -0.000077 0.000161 0.000772 19 20 21 1 C 0.001371 0.390992 0.397670 2 Si -0.008259 -0.045981 0.019442 3 C -0.013269 -0.003188 -0.016255 4 C -0.000748 0.014585 0.021264 5 C -0.000779 0.005584 -0.085779 6 H 0.000010 -0.001828 -0.011252 7 H 0.000005 -0.008993 0.007830 8 H 0.000039 -0.000138 0.000590 9 H -0.000004 -0.000196 -0.000094 10 H 0.000088 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000988 -0.001221 0.000802 13 C 0.393576 -0.000895 0.006347 14 C -0.035555 0.004173 -0.009325 15 H 0.007521 -0.000063 0.002335 16 H -0.008102 -0.000002 -0.000077 17 H -0.004775 -0.000017 0.000161 18 H -0.031813 0.000080 0.000772 19 H 0.571027 -0.000090 -0.000058 20 H -0.000090 0.559527 -0.031273 21 H -0.000058 -0.031273 0.580839 Mulliken charges: 1 1 C -0.638451 2 Si 1.631597 3 C -0.720648 4 C -0.140350 5 C -0.213916 6 H 0.100874 7 H 0.113177 8 H 0.104925 9 H 0.100668 10 H 0.132848 11 H 0.113644 12 F -0.507670 13 C -0.527416 14 C -0.397970 15 H 0.117071 16 H 0.122087 17 H 0.120300 18 H 0.125834 19 H 0.128112 20 H 0.118943 21 H 0.116339 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.403168 2 Si 1.631597 3 C -0.474156 4 C 0.065243 5 C 0.000135 12 F -0.507670 13 C -0.273470 14 C -0.038511 APT charges: 1 1 C -0.291466 2 Si 1.590075 3 C -0.290676 4 C 0.115431 5 C 0.117256 6 H -0.058219 7 H -0.040195 8 H -0.042655 9 H -0.053255 10 H -0.016362 11 H -0.003416 12 F -0.713588 13 C -0.273425 14 C 0.085176 15 H -0.014335 16 H -0.033315 17 H -0.014627 18 H -0.021453 19 H -0.022421 20 H -0.010431 21 H -0.008099 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309996 2 Si 1.590075 3 C -0.310455 4 C 0.019522 5 C 0.018842 12 F -0.713588 13 C -0.317300 14 C 0.022899 Electronic spatial extent (au): = 1261.1919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1613 Y= -1.8867 Z= 0.2206 Tot= 1.9064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2215 YY= -63.3276 ZZ= -57.1665 XY= 0.9239 XZ= -0.1744 YZ= 0.5835 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6837 YY= -4.4224 ZZ= 1.7387 XY= 0.9239 XZ= -0.1744 YZ= 0.5835 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4923 YYY= 2.6252 ZZZ= -1.9562 XYY= 1.6780 XXY= 7.1389 XXZ= -1.6424 XZZ= -2.3458 YZZ= 6.5772 YYZ= 1.9393 XYZ= -1.0132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.8912 YYYY= -477.0545 ZZZZ= -333.1899 XXXY= -3.0918 XXXZ= -3.0901 YYYX= -1.2893 YYYZ= 0.2108 ZZZX= 0.9442 ZZZY= -3.3275 XXYY= -232.6140 XXZZ= -211.0119 YYZZ= -123.8342 XXYZ= -2.3923 YYXZ= 1.2891 ZZXY= -1.2562 N-N= 4.865784277580D+02 E-N=-2.449460069217D+03 KE= 6.240373647224D+02 Exact polarizability: 102.782 -1.148 85.409 0.232 0.946 86.926 Approx polarizability: 131.214 -1.689 123.847 0.071 -0.105 124.116 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 0.000095481 -0.000029766 0.000008797 2 14 0.000038943 0.000016111 -0.000054228 3 6 -0.000070855 0.000060360 0.000067745 4 6 -0.000376261 0.001028691 0.000358130 5 6 0.000805416 0.000273765 0.000320380 6 1 -0.000468584 -0.000463527 0.000039643 7 1 -0.000489081 0.000242099 -0.000388595 8 1 0.000635631 -0.000327490 -0.000439811 9 1 -0.000138048 -0.000808903 0.000072085 10 1 -0.000002530 -0.000007936 -0.000017700 11 1 0.000014737 0.000019395 -0.000017932 12 9 -0.000003657 -0.000009590 0.000010734 13 6 -0.000120142 0.000003293 0.000011603 14 6 -0.000215353 0.000052651 0.000001555 15 1 0.000155147 -0.000108523 -0.000132812 16 1 -0.000036537 0.000133390 -0.000010303 17 1 0.000161669 -0.000082173 0.000139487 18 1 0.000014315 -0.000002851 0.000015800 19 1 0.000021944 0.000002629 -0.000015563 20 1 -0.000009630 -0.000009689 0.000014709 21 1 -0.000012606 0.000018063 0.000016275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028691 RMS 0.000271479 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 486.5806025936 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000164 -0.000014 0.000013 Rot= 1.000000 0.000002 -0.000002 -0.000011 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) = -626.034448092 A.U. after 6 cycles NFock= 6 Conv=0.81D-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 0.63128570D+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= 6.63D+01 1.75D+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= 4.46D+00 2.51D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 4.99D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.42D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.01D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64781 -10.17177 -10.17085 -10.17075 Alpha occ. eigenvalues -- -10.16101 -10.15282 -10.15257 -5.27962 -3.64042 Alpha occ. eigenvalues -- -3.63689 -3.63622 -1.16475 -0.80773 -0.76292 Alpha occ. eigenvalues -- -0.71203 -0.65130 -0.62395 -0.57019 -0.51310 Alpha occ. eigenvalues -- -0.47216 -0.46855 -0.45048 -0.43896 -0.43128 Alpha occ. eigenvalues -- -0.42212 -0.41142 -0.37838 -0.37678 -0.36808 Alpha occ. eigenvalues -- -0.35878 -0.35494 -0.34049 -0.33029 -0.28898 Alpha occ. eigenvalues -- -0.28351 Alpha virt. eigenvalues -- -0.00843 0.00790 0.01414 0.01737 0.02556 Alpha virt. eigenvalues -- 0.03855 0.04258 0.04942 0.05363 0.05667 Alpha virt. eigenvalues -- 0.06873 0.07181 0.07508 0.08873 0.09005 Alpha virt. eigenvalues -- 0.09889 0.10223 0.10447 0.10898 0.12183 Alpha virt. eigenvalues -- 0.12249 0.12923 0.13104 0.13629 0.14220 Alpha virt. eigenvalues -- 0.14387 0.14937 0.15259 0.16145 0.17424 Alpha virt. eigenvalues -- 0.17571 0.18220 0.19562 0.20332 0.20778 Alpha virt. eigenvalues -- 0.21176 0.21899 0.22978 0.23770 0.24752 Alpha virt. eigenvalues -- 0.25462 0.26372 0.27798 0.28743 0.29164 Alpha virt. eigenvalues -- 0.29822 0.30366 0.31740 0.33201 0.34110 Alpha virt. eigenvalues -- 0.34237 0.34826 0.35653 0.36665 0.38197 Alpha virt. eigenvalues -- 0.38777 0.39364 0.41731 0.42013 0.43351 Alpha virt. eigenvalues -- 0.44564 0.46520 0.46954 0.47231 0.48650 Alpha virt. eigenvalues -- 0.52125 0.53042 0.53816 0.54485 0.55806 Alpha virt. eigenvalues -- 0.56762 0.57601 0.59134 0.60182 0.61162 Alpha virt. eigenvalues -- 0.62016 0.62474 0.63725 0.64068 0.65550 Alpha virt. eigenvalues -- 0.66359 0.67391 0.67796 0.70188 0.71183 Alpha virt. eigenvalues -- 0.71533 0.72978 0.73724 0.74204 0.74974 Alpha virt. eigenvalues -- 0.75082 0.75301 0.77340 0.78780 0.81005 Alpha virt. eigenvalues -- 0.82284 0.84550 0.87344 0.89110 0.90691 Alpha virt. eigenvalues -- 0.91393 0.93556 0.95336 0.96940 1.01083 Alpha virt. eigenvalues -- 1.02394 1.04574 1.05700 1.07095 1.09997 Alpha virt. eigenvalues -- 1.12097 1.14540 1.17280 1.19010 1.20855 Alpha virt. eigenvalues -- 1.23244 1.23708 1.25483 1.27661 1.29254 Alpha virt. eigenvalues -- 1.30113 1.31267 1.31615 1.34035 1.38585 Alpha virt. eigenvalues -- 1.38851 1.39738 1.39997 1.41724 1.45641 Alpha virt. eigenvalues -- 1.47338 1.48592 1.49194 1.50203 1.52321 Alpha virt. eigenvalues -- 1.58090 1.66632 1.67335 1.69541 1.70854 Alpha virt. eigenvalues -- 1.72909 1.76216 1.79937 1.81834 1.83257 Alpha virt. eigenvalues -- 1.84415 1.85622 1.86243 1.88358 1.89921 Alpha virt. eigenvalues -- 1.92682 1.94812 1.96247 1.99026 2.01833 Alpha virt. eigenvalues -- 2.04204 2.07598 2.09409 2.13583 2.14737 Alpha virt. eigenvalues -- 2.16227 2.17633 2.21121 2.22182 2.23631 Alpha virt. eigenvalues -- 2.25243 2.26028 2.26505 2.28122 2.30241 Alpha virt. eigenvalues -- 2.32230 2.33047 2.35878 2.36187 2.38032 Alpha virt. eigenvalues -- 2.40381 2.41709 2.44345 2.44898 2.47077 Alpha virt. eigenvalues -- 2.52296 2.55876 2.56920 2.61508 2.64203 Alpha virt. eigenvalues -- 2.72423 2.74203 2.74778 2.77023 2.78256 Alpha virt. eigenvalues -- 2.80625 2.81573 2.82781 2.83700 2.85080 Alpha virt. eigenvalues -- 2.86574 2.89661 2.91860 2.99938 3.02704 Alpha virt. eigenvalues -- 3.11985 3.20050 3.21961 3.22972 3.25842 Alpha virt. eigenvalues -- 3.27610 3.28666 3.31915 3.34416 3.38606 Alpha virt. eigenvalues -- 3.38754 3.41066 3.44259 3.45020 3.45782 Alpha virt. eigenvalues -- 3.49108 3.51558 3.53039 3.55034 3.55893 Alpha virt. eigenvalues -- 3.56917 3.59731 3.61065 3.62627 3.63825 Alpha virt. eigenvalues -- 3.64830 3.66587 3.68698 3.74337 3.75816 Alpha virt. eigenvalues -- 3.79436 3.81489 3.86299 3.89826 3.92613 Alpha virt. eigenvalues -- 4.18848 4.19484 4.21165 4.22707 4.23313 Alpha virt. eigenvalues -- 4.27826 4.31159 4.39745 4.41929 4.42526 Alpha virt. eigenvalues -- 4.46340 5.98011 6.39848 6.43014 6.48872 Alpha virt. eigenvalues -- 9.10149 9.10416 9.22900 9.28035 9.46735 Alpha virt. eigenvalues -- 11.54150 11.68287 11.73883 23.84937 23.89972 Alpha virt. eigenvalues -- 23.96682 23.99122 24.01632 24.05193 66.89881 Alpha virt. eigenvalues -- 141.47706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564824 0.298420 0.092829 -0.119650 0.139904 -0.026923 2 Si 0.298420 11.495384 0.259073 -0.066750 -0.129873 -0.003145 3 C 0.092829 0.259073 5.709676 0.046395 -0.023295 0.011710 4 C -0.119650 -0.066750 0.046395 5.392172 0.110342 -0.037002 5 C 0.139904 -0.129873 -0.023295 0.110342 5.461725 0.411778 6 H -0.026923 -0.003145 0.011710 -0.037002 0.411778 0.606541 7 H -0.058223 0.025059 -0.015692 -0.032688 0.417985 -0.040338 8 H -0.000757 0.023472 -0.075693 0.468429 -0.076085 -0.008201 9 H 0.013307 0.002164 -0.017925 0.386406 -0.027146 -0.000974 10 H -0.010108 -0.016326 0.392784 -0.040086 0.015441 -0.000183 11 H -0.005401 -0.024257 0.394824 -0.029261 0.016626 -0.000179 12 F 0.034444 0.308738 0.027402 -0.020992 -0.021104 -0.000086 13 C -0.043052 0.286845 -0.027713 0.029808 -0.033585 -0.001331 14 C -0.019763 -0.042534 -0.017599 0.021724 0.033051 0.000578 15 H -0.002553 0.006600 -0.002733 -0.001566 -0.000539 0.000027 16 H 0.001369 -0.002500 0.000433 0.001029 -0.000613 -0.000002 17 H -0.002081 0.006388 0.000633 -0.004212 0.000532 0.000003 18 H -0.008923 -0.022807 -0.000526 -0.000523 0.000963 -0.000000 19 H 0.001443 -0.008360 -0.013298 -0.000691 -0.000801 0.000010 20 H 0.390975 -0.045990 -0.003180 0.014628 0.005603 -0.001829 21 H 0.397631 0.019470 -0.016277 0.021321 -0.085758 -0.011248 7 8 9 10 11 12 1 C -0.058223 -0.000757 0.013307 -0.010108 -0.005401 0.034444 2 Si 0.025059 0.023472 0.002164 -0.016326 -0.024257 0.308738 3 C -0.015692 -0.075693 -0.017925 0.392784 0.394824 0.027402 4 C -0.032688 0.468429 0.386406 -0.040086 -0.029261 -0.020992 5 C 0.417985 -0.076085 -0.027146 0.015441 0.016626 -0.021104 6 H -0.040338 -0.008201 -0.000974 -0.000183 -0.000179 -0.000086 7 H 0.592717 0.007947 -0.008207 0.000918 -0.000207 -0.000977 8 H 0.007947 0.600147 -0.039965 0.007412 -0.010790 -0.000139 9 H -0.008207 -0.039965 0.604952 -0.011744 -0.000566 -0.000025 10 H 0.000918 0.007412 -0.011744 0.561397 -0.030222 -0.002418 11 H -0.000207 -0.010790 -0.000566 -0.030222 0.572465 0.000762 12 F -0.000977 -0.000139 -0.000025 -0.002418 0.000762 9.230788 13 C -0.000005 -0.000994 -0.000660 -0.003053 0.007351 -0.063533 14 C -0.000443 -0.000229 -0.000057 0.003411 -0.006280 0.014760 15 H 0.000005 -0.000044 -0.000002 -0.000030 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000154 17 H 0.000007 0.000142 0.000031 -0.000000 0.000864 -0.000045 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000400 19 H 0.000005 0.000038 -0.000004 0.000087 0.000717 0.000986 20 H -0.008992 -0.000132 -0.000195 -0.000028 0.000028 -0.001224 21 H 0.007827 0.000589 -0.000094 -0.000172 -0.000106 0.000804 13 14 15 16 17 18 1 C -0.043052 -0.019763 -0.002553 0.001369 -0.002081 -0.008923 2 Si 0.286845 -0.042534 0.006600 -0.002500 0.006388 -0.022807 3 C -0.027713 -0.017599 -0.002733 0.000433 0.000633 -0.000526 4 C 0.029808 0.021724 -0.001566 0.001029 -0.004212 -0.000523 5 C -0.033585 0.033051 -0.000539 -0.000613 0.000532 0.000963 6 H -0.001331 0.000578 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000005 -0.000443 0.000005 0.000000 0.000007 0.000010 8 H -0.000994 -0.000229 -0.000044 -0.000009 0.000142 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003053 0.003411 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007351 -0.006280 0.000118 -0.000100 0.000864 -0.000055 12 F -0.063533 0.014760 -0.000051 -0.000154 -0.000045 -0.000400 13 C 5.909426 -0.211257 -0.056724 -0.008117 -0.063152 0.408159 14 C -0.211257 5.458578 0.426682 0.384534 0.430458 -0.037707 15 H -0.056724 0.426682 0.575811 -0.030663 -0.035654 -0.005530 16 H -0.008117 0.384534 -0.030663 0.579384 -0.030895 -0.007490 17 H -0.063152 0.430458 -0.035654 -0.030895 0.573663 0.007669 18 H 0.408159 -0.037707 -0.005530 -0.007490 0.007669 0.572330 19 H 0.393563 -0.035438 0.007513 -0.008083 -0.004840 -0.031863 20 H -0.000910 0.004187 -0.000065 -0.000002 -0.000018 0.000079 21 H 0.006384 -0.009364 0.002334 -0.000076 0.000159 0.000774 19 20 21 1 C 0.001443 0.390975 0.397631 2 Si -0.008360 -0.045990 0.019470 3 C -0.013298 -0.003180 -0.016277 4 C -0.000691 0.014628 0.021321 5 C -0.000801 0.005603 -0.085758 6 H 0.000010 -0.001829 -0.011248 7 H 0.000005 -0.008992 0.007827 8 H 0.000038 -0.000132 0.000589 9 H -0.000004 -0.000195 -0.000094 10 H 0.000087 -0.000028 -0.000172 11 H 0.000717 0.000028 -0.000106 12 F 0.000986 -0.001224 0.000804 13 C 0.393563 -0.000910 0.006384 14 C -0.035438 0.004187 -0.009364 15 H 0.007513 -0.000065 0.002334 16 H -0.008083 -0.000002 -0.000076 17 H -0.004840 -0.000018 0.000159 18 H -0.031863 0.000079 0.000774 19 H 0.571016 -0.000090 -0.000058 20 H -0.000090 0.559589 -0.031341 21 H -0.000058 -0.031341 0.580901 Mulliken charges: 1 1 C -0.637712 2 Si 1.630930 3 C -0.721827 4 C -0.138834 5 C -0.215152 6 H 0.100796 7 H 0.113291 8 H 0.104854 9 H 0.100698 10 H 0.132969 11 H 0.113669 12 F -0.507536 13 C -0.527449 14 C -0.397290 15 H 0.117063 16 H 0.121952 17 H 0.120349 18 H 0.125874 19 H 0.128150 20 H 0.118907 21 H 0.116299 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402506 2 Si 1.630930 3 C -0.475189 4 C 0.066717 5 C -0.001065 12 F -0.507536 13 C -0.273425 14 C -0.037926 APT charges: 1 1 C -0.291368 2 Si 1.589997 3 C -0.290648 4 C 0.116166 5 C 0.117206 6 H -0.058044 7 H -0.040011 8 H -0.043382 9 H -0.054024 10 H -0.016325 11 H -0.003346 12 F -0.713622 13 C -0.273203 14 C 0.085216 15 H -0.014752 16 H -0.032418 17 H -0.015038 18 H -0.021393 19 H -0.022384 20 H -0.010509 21 H -0.008118 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309995 2 Si 1.589997 3 C -0.310319 4 C 0.018760 5 C 0.019152 12 F -0.713622 13 C -0.316980 14 C 0.023007 Electronic spatial extent (au): = 1261.1838 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1573 Y= -1.8895 Z= 0.2197 Tot= 1.9087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2314 YY= -63.3091 ZZ= -57.1749 XY= 0.8891 XZ= -0.1685 YZ= 0.5899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6737 YY= -4.4040 ZZ= 1.7303 XY= 0.8891 XZ= -0.1685 YZ= 0.5899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5901 YYY= 2.5696 ZZZ= -1.9695 XYY= 1.7763 XXY= 7.1494 XXZ= -1.6125 XZZ= -2.3080 YZZ= 6.6062 YYZ= 1.9177 XYZ= -0.9935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.6667 YYYY= -476.9497 ZZZZ= -333.1000 XXXY= -3.2219 XXXZ= -2.9864 YYYX= -1.4447 YYYZ= 0.2417 ZZZX= 0.9995 ZZZY= -3.3231 XXYY= -232.6331 XXZZ= -211.1409 YYZZ= -123.8749 XXYZ= -2.3599 YYXZ= 1.2131 ZZXY= -1.3520 N-N= 4.865806025936D+02 E-N=-2.449463643852D+03 KE= 6.240375251675D+02 Exact polarizability: 102.763 -1.198 85.439 0.222 0.956 86.904 Approx polarizability: 131.196 -1.779 123.906 0.060 -0.089 124.062 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 0.000021972 0.000013688 0.000098276 2 14 -0.000097384 0.000023735 -0.000013722 3 6 -0.000047546 0.000005266 -0.000127029 4 6 0.000181408 -0.000230731 -0.000103214 5 6 0.000768043 0.000144373 0.000309470 6 1 -0.000391557 -0.000415640 0.000031076 7 1 -0.000441333 0.000217619 -0.000327269 8 1 -0.000152138 0.000082228 0.000086884 9 1 0.000046035 0.000178589 -0.000012959 10 1 0.000052542 0.000027744 0.000076628 11 1 -0.000030118 -0.000052842 0.000059346 12 9 0.000005204 -0.000007250 0.000004568 13 6 0.000418700 0.000017451 -0.000003410 14 6 0.000812835 -0.000144733 0.000003382 15 1 -0.000581172 0.000379572 0.000474562 16 1 0.000139801 -0.000513184 0.000026924 17 1 -0.000613161 0.000293540 -0.000510655 18 1 -0.000061080 -0.000016119 -0.000039470 19 1 -0.000057239 -0.000009057 0.000046496 20 1 0.000020509 0.000037670 -0.000033602 21 1 0.000005679 -0.000031917 -0.000046283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812835 RMS 0.000258046 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 486.5774492446 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000164 0.000014 -0.000013 Rot= 1.000000 -0.000002 0.000002 0.000011 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) = -626.034448119 A.U. after 6 cycles NFock= 6 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 0.62801563D+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= 6.63D+01 1.75D+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= 4.46D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.17D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.45D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.22D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10963 -24.64783 -10.17170 -10.17087 -10.17076 Alpha occ. eigenvalues -- -10.16098 -10.15274 -10.15254 -5.27959 -3.64040 Alpha occ. eigenvalues -- -3.63687 -3.63620 -1.16477 -0.80766 -0.76292 Alpha occ. eigenvalues -- -0.71194 -0.65120 -0.62392 -0.56987 -0.51303 Alpha occ. eigenvalues -- -0.47218 -0.46864 -0.45122 -0.43843 -0.43136 Alpha occ. eigenvalues -- -0.42219 -0.41164 -0.37849 -0.37572 -0.36814 Alpha occ. eigenvalues -- -0.35964 -0.35450 -0.34028 -0.33059 -0.28893 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01734 0.02562 Alpha virt. eigenvalues -- 0.03856 0.04260 0.04936 0.05359 0.05668 Alpha virt. eigenvalues -- 0.06876 0.07180 0.07509 0.08864 0.09008 Alpha virt. eigenvalues -- 0.09894 0.10222 0.10445 0.10898 0.12180 Alpha virt. eigenvalues -- 0.12249 0.12927 0.13107 0.13630 0.14199 Alpha virt. eigenvalues -- 0.14395 0.14944 0.15252 0.16146 0.17422 Alpha virt. eigenvalues -- 0.17622 0.18210 0.19568 0.20337 0.20777 Alpha virt. eigenvalues -- 0.21188 0.21931 0.22981 0.23761 0.24725 Alpha virt. eigenvalues -- 0.25464 0.26337 0.27758 0.28783 0.29159 Alpha virt. eigenvalues -- 0.29824 0.30388 0.31742 0.33210 0.34118 Alpha virt. eigenvalues -- 0.34240 0.34813 0.35677 0.36655 0.38198 Alpha virt. eigenvalues -- 0.38775 0.39367 0.41734 0.42032 0.43324 Alpha virt. eigenvalues -- 0.44570 0.46451 0.46948 0.47254 0.48674 Alpha virt. eigenvalues -- 0.52113 0.53037 0.53787 0.54463 0.55799 Alpha virt. eigenvalues -- 0.56756 0.57604 0.59138 0.60140 0.61172 Alpha virt. eigenvalues -- 0.62014 0.62517 0.63806 0.64073 0.65535 Alpha virt. eigenvalues -- 0.66385 0.67400 0.67759 0.70186 0.71173 Alpha virt. eigenvalues -- 0.71513 0.72948 0.73664 0.74224 0.74957 Alpha virt. eigenvalues -- 0.75120 0.75307 0.77363 0.78807 0.81035 Alpha virt. eigenvalues -- 0.82250 0.84567 0.87343 0.89140 0.90718 Alpha virt. eigenvalues -- 0.91395 0.93628 0.95356 0.96973 1.01172 Alpha virt. eigenvalues -- 1.02397 1.04578 1.05737 1.07059 1.09967 Alpha virt. eigenvalues -- 1.12142 1.14533 1.17287 1.18901 1.20857 Alpha virt. eigenvalues -- 1.23265 1.23734 1.25533 1.27688 1.29200 Alpha virt. eigenvalues -- 1.30097 1.31249 1.31622 1.34072 1.38584 Alpha virt. eigenvalues -- 1.38817 1.39742 1.39976 1.41717 1.45639 Alpha virt. eigenvalues -- 1.47288 1.48567 1.49186 1.50195 1.52283 Alpha virt. eigenvalues -- 1.57971 1.66690 1.67301 1.69493 1.70858 Alpha virt. eigenvalues -- 1.72893 1.76206 1.79937 1.81839 1.83412 Alpha virt. eigenvalues -- 1.84390 1.85651 1.86240 1.88256 1.89802 Alpha virt. eigenvalues -- 1.92569 1.94688 1.96166 1.98993 2.01720 Alpha virt. eigenvalues -- 2.04223 2.07679 2.09506 2.13558 2.14786 Alpha virt. eigenvalues -- 2.16218 2.17720 2.21148 2.22236 2.23693 Alpha virt. eigenvalues -- 2.25174 2.26060 2.26589 2.28134 2.30152 Alpha virt. eigenvalues -- 2.32036 2.33021 2.35806 2.36239 2.37833 Alpha virt. eigenvalues -- 2.40330 2.41749 2.44619 2.45026 2.46870 Alpha virt. eigenvalues -- 2.52217 2.55773 2.56789 2.61212 2.64045 Alpha virt. eigenvalues -- 2.72649 2.74278 2.74749 2.77033 2.78367 Alpha virt. eigenvalues -- 2.80579 2.81600 2.82758 2.83638 2.85175 Alpha virt. eigenvalues -- 2.86577 2.89615 2.91952 2.99961 3.02788 Alpha virt. eigenvalues -- 3.11844 3.19946 3.22003 3.23184 3.25841 Alpha virt. eigenvalues -- 3.27534 3.28601 3.32120 3.34340 3.38607 Alpha virt. eigenvalues -- 3.38922 3.41021 3.44262 3.45026 3.45836 Alpha virt. eigenvalues -- 3.49144 3.51539 3.53085 3.55026 3.55872 Alpha virt. eigenvalues -- 3.56980 3.59741 3.61084 3.62711 3.63862 Alpha virt. eigenvalues -- 3.64890 3.66615 3.68811 3.74381 3.75882 Alpha virt. eigenvalues -- 3.79419 3.81484 3.86303 3.89828 3.92647 Alpha virt. eigenvalues -- 4.18878 4.19515 4.21346 4.22323 4.23513 Alpha virt. eigenvalues -- 4.27946 4.31462 4.39575 4.41697 4.42367 Alpha virt. eigenvalues -- 4.46248 5.98015 6.39844 6.43018 6.48868 Alpha virt. eigenvalues -- 9.10149 9.10412 9.22903 9.28028 9.46732 Alpha virt. eigenvalues -- 11.54142 11.68320 11.73856 23.84961 23.89954 Alpha virt. eigenvalues -- 23.96660 23.99092 24.01639 24.05118 66.89883 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566693 0.297638 0.093330 -0.119610 0.138507 -0.027505 2 Si 0.297638 11.497292 0.258236 -0.067727 -0.130868 -0.003152 3 C 0.093330 0.258236 5.710716 0.046267 -0.023532 0.011762 4 C -0.119610 -0.067727 0.046267 5.393853 0.109714 -0.037775 5 C 0.138507 -0.130868 -0.023532 0.109714 5.467257 0.412487 6 H -0.027505 -0.003152 0.011762 -0.037775 0.412487 0.606188 7 H -0.058664 0.025567 -0.015416 -0.033173 0.417433 -0.039379 8 H -0.000799 0.023762 -0.075972 0.468395 -0.076213 -0.008167 9 H 0.013439 0.002233 -0.018071 0.386807 -0.027774 -0.001006 10 H -0.010143 -0.016060 0.392541 -0.040010 0.015204 -0.000183 11 H -0.005423 -0.024293 0.394930 -0.029475 0.016764 -0.000181 12 F 0.034454 0.308685 0.027540 -0.021003 -0.021082 -0.000085 13 C -0.042492 0.287925 -0.027675 0.030129 -0.034621 -0.001356 14 C -0.020335 -0.044311 -0.017411 0.021341 0.034377 0.000588 15 H -0.002915 0.006813 -0.002669 -0.001787 -0.000322 0.000027 16 H 0.001445 -0.002570 0.000432 0.001087 -0.000672 -0.000002 17 H -0.002225 0.006549 0.000458 -0.004353 0.000665 0.000003 18 H -0.008928 -0.022812 -0.000600 -0.000523 0.000977 -0.000000 19 H 0.001324 -0.008165 -0.013242 -0.000779 -0.000747 0.000011 20 H 0.390966 -0.046078 -0.003181 0.014672 0.005548 -0.001860 21 H 0.397545 0.019625 -0.016242 0.021352 -0.085889 -0.011227 7 8 9 10 11 12 1 C -0.058664 -0.000799 0.013439 -0.010143 -0.005423 0.034454 2 Si 0.025567 0.023762 0.002233 -0.016060 -0.024293 0.308685 3 C -0.015416 -0.075972 -0.018071 0.392541 0.394930 0.027540 4 C -0.033173 0.468395 0.386807 -0.040010 -0.029475 -0.021003 5 C 0.417433 -0.076213 -0.027774 0.015204 0.016764 -0.021082 6 H -0.039379 -0.008167 -0.001006 -0.000183 -0.000181 -0.000085 7 H 0.592527 0.007954 -0.008212 0.000926 -0.000217 -0.001011 8 H 0.007954 0.599986 -0.039670 0.007414 -0.010794 -0.000142 9 H -0.008212 -0.039670 0.604816 -0.011760 -0.000578 -0.000025 10 H 0.000926 0.007414 -0.011760 0.561406 -0.030084 -0.002452 11 H -0.000217 -0.010794 -0.000578 -0.030084 0.572497 0.000763 12 F -0.001011 -0.000142 -0.000025 -0.002452 0.000763 9.230670 13 C 0.000009 -0.000974 -0.000659 -0.002990 0.007320 -0.063587 14 C -0.000456 -0.000193 -0.000058 0.003380 -0.006307 0.014903 15 H 0.000005 -0.000036 -0.000002 -0.000029 0.000119 -0.000053 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000006 0.000148 0.000031 0.000000 0.000889 -0.000049 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000393 19 H 0.000006 0.000039 -0.000004 0.000088 0.000712 0.000988 20 H -0.009042 -0.000135 -0.000196 -0.000028 0.000028 -0.001219 21 H 0.007833 0.000605 -0.000096 -0.000172 -0.000106 0.000799 13 14 15 16 17 18 1 C -0.042492 -0.020335 -0.002915 0.001445 -0.002225 -0.008928 2 Si 0.287925 -0.044311 0.006813 -0.002570 0.006549 -0.022812 3 C -0.027675 -0.017411 -0.002669 0.000432 0.000458 -0.000600 4 C 0.030129 0.021341 -0.001787 0.001087 -0.004353 -0.000523 5 C -0.034621 0.034377 -0.000322 -0.000672 0.000665 0.000977 6 H -0.001356 0.000588 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000009 -0.000456 0.000005 0.000000 0.000006 0.000010 8 H -0.000974 -0.000193 -0.000036 -0.000010 0.000148 0.000008 9 H -0.000659 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002990 0.003380 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007320 -0.006307 0.000119 -0.000101 0.000889 -0.000055 12 F -0.063587 0.014903 -0.000053 -0.000152 -0.000049 -0.000393 13 C 5.912037 -0.214669 -0.057162 -0.007039 -0.063376 0.408216 14 C -0.214669 5.464604 0.426778 0.383852 0.430412 -0.037824 15 H -0.057162 0.426778 0.575244 -0.031395 -0.034050 -0.005424 16 H -0.007039 0.383852 -0.031395 0.580351 -0.031646 -0.007528 17 H -0.063376 0.430412 -0.034050 -0.031646 0.573196 0.007677 18 H 0.408216 -0.037824 -0.005424 -0.007528 0.007677 0.572343 19 H 0.393458 -0.035612 0.007526 -0.008115 -0.004739 -0.031776 20 H -0.000882 0.004163 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006324 -0.009314 0.002340 -0.000079 0.000164 0.000772 19 20 21 1 C 0.001324 0.390966 0.397545 2 Si -0.008165 -0.046078 0.019625 3 C -0.013242 -0.003181 -0.016242 4 C -0.000779 0.014672 0.021352 5 C -0.000747 0.005548 -0.085889 6 H 0.000011 -0.001860 -0.011227 7 H 0.000006 -0.009042 0.007833 8 H 0.000039 -0.000135 0.000605 9 H -0.000004 -0.000196 -0.000096 10 H 0.000088 -0.000028 -0.000172 11 H 0.000712 0.000028 -0.000106 12 F 0.000988 -0.001219 0.000799 13 C 0.393458 -0.000882 0.006324 14 C -0.035612 0.004163 -0.009314 15 H 0.007526 -0.000063 0.002340 16 H -0.008115 -0.000002 -0.000079 17 H -0.004739 -0.000017 0.000164 18 H -0.031776 0.000081 0.000772 19 H 0.571086 -0.000090 -0.000057 20 H -0.000090 0.559565 -0.031262 21 H -0.000057 -0.031262 0.580950 Mulliken charges: 1 1 C -0.636301 2 Si 1.631710 3 C -0.722202 4 C -0.137401 5 C -0.217213 6 H 0.100814 7 H 0.113294 8 H 0.104795 9 H 0.100778 10 H 0.133000 11 H 0.113591 12 F -0.507550 13 C -0.527935 14 C -0.397909 15 H 0.117055 16 H 0.122143 17 H 0.120256 18 H 0.125824 19 H 0.128087 20 H 0.119030 21 H 0.116135 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401136 2 Si 1.631710 3 C -0.475610 4 C 0.068171 5 C -0.003106 12 F -0.507550 13 C -0.274024 14 C -0.038455 APT charges: 1 1 C -0.291495 2 Si 1.590089 3 C -0.290769 4 C 0.115837 5 C 0.116478 6 H -0.057247 7 H -0.039280 8 H -0.043153 9 H -0.053894 10 H -0.016320 11 H -0.003284 12 F -0.713617 13 C -0.273515 14 C 0.085163 15 H -0.014086 16 H -0.033848 17 H -0.014389 18 H -0.021457 19 H -0.022473 20 H -0.010579 21 H -0.008161 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310236 2 Si 1.590089 3 C -0.310373 4 C 0.018790 5 C 0.019951 12 F -0.713617 13 C -0.317444 14 C 0.022840 Electronic spatial extent (au): = 1261.1831 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1659 Y= -1.8901 Z= 0.2196 Tot= 1.9101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2529 YY= -63.3058 ZZ= -57.1618 XY= 0.9180 XZ= -0.1776 YZ= 0.5767 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6539 YY= -4.3989 ZZ= 1.7450 XY= 0.9180 XZ= -0.1776 YZ= 0.5767 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6332 YYY= 2.6115 ZZZ= -1.9371 XYY= 1.7397 XXY= 7.0678 XXZ= -1.6653 XZZ= -2.3839 YZZ= 6.5288 YYZ= 1.9389 XYZ= -1.0383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.8261 YYYY= -477.1059 ZZZZ= -333.2316 XXXY= -3.1259 XXXZ= -3.1926 YYYX= -1.3480 YYYZ= 0.2343 ZZZX= 0.9907 ZZZY= -3.3712 XXYY= -232.2961 XXZZ= -211.0120 YYZZ= -123.7673 XXYZ= -2.4590 YYXZ= 1.3191 ZZXY= -1.2575 N-N= 4.865774492446D+02 E-N=-2.449458664743D+03 KE= 6.240372985174D+02 Exact polarizability: 102.738 -1.161 85.441 0.201 0.954 86.938 Approx polarizability: 131.132 -1.706 123.905 0.029 -0.094 124.147 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 -0.000021838 -0.000016263 -0.000096767 2 14 0.000097459 -0.000023704 0.000015277 3 6 0.000047364 -0.000002339 0.000127072 4 6 -0.000181219 0.000231385 0.000101488 5 6 -0.000762714 -0.000143966 -0.000307804 6 1 0.000389146 0.000413961 -0.000034074 7 1 0.000438954 -0.000221044 0.000329097 8 1 0.000152033 -0.000081329 -0.000090252 9 1 -0.000046400 -0.000176238 0.000011434 10 1 -0.000052741 -0.000023993 -0.000074835 11 1 0.000030002 0.000056921 -0.000060032 12 9 -0.000005048 0.000007764 0.000000421 13 6 -0.000419026 -0.000016735 0.000004586 14 6 -0.000805970 0.000136525 -0.000004896 15 1 0.000576962 -0.000377935 -0.000480788 16 1 -0.000138592 0.000512509 -0.000029040 17 1 0.000608974 -0.000287871 0.000510968 18 1 0.000061363 0.000014759 0.000041569 19 1 0.000057354 0.000011089 -0.000044832 20 1 -0.000020381 -0.000041751 0.000035879 21 1 -0.000005682 0.000028256 0.000045532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805970 RMS 0.000256982 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 486.5769254629 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000034 -0.000048 0.000014 Rot= 1.000000 0.000006 -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) = -626.034448025 A.U. after 6 cycles NFock= 6 Conv=0.88D-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 0.63378535D+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= 6.63D+01 1.75D+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= 4.45D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.83D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.04D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 5.20D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10967 -24.64781 -10.17171 -10.17084 -10.17073 Alpha occ. eigenvalues -- -10.16099 -10.15279 -10.15257 -5.27963 -3.64043 Alpha occ. eigenvalues -- -3.63691 -3.63624 -1.16474 -0.80772 -0.76291 Alpha occ. eigenvalues -- -0.71203 -0.65132 -0.62394 -0.57026 -0.51308 Alpha occ. eigenvalues -- -0.47202 -0.46857 -0.45103 -0.43845 -0.43114 Alpha occ. eigenvalues -- -0.42218 -0.41143 -0.37853 -0.37584 -0.36789 Alpha occ. eigenvalues -- -0.35947 -0.35509 -0.34054 -0.33011 -0.28903 Alpha occ. eigenvalues -- -0.28351 Alpha virt. eigenvalues -- -0.00840 0.00789 0.01416 0.01734 0.02558 Alpha virt. eigenvalues -- 0.03853 0.04257 0.04940 0.05361 0.05675 Alpha virt. eigenvalues -- 0.06873 0.07188 0.07509 0.08868 0.09005 Alpha virt. eigenvalues -- 0.09900 0.10223 0.10450 0.10898 0.12186 Alpha virt. eigenvalues -- 0.12258 0.12929 0.13109 0.13629 0.14203 Alpha virt. eigenvalues -- 0.14391 0.14934 0.15248 0.16148 0.17432 Alpha virt. eigenvalues -- 0.17612 0.18213 0.19547 0.20325 0.20776 Alpha virt. eigenvalues -- 0.21181 0.21924 0.22985 0.23766 0.24765 Alpha virt. eigenvalues -- 0.25461 0.26393 0.27818 0.28770 0.29149 Alpha virt. eigenvalues -- 0.29824 0.30347 0.31738 0.33206 0.34115 Alpha virt. eigenvalues -- 0.34232 0.34786 0.35640 0.36665 0.38212 Alpha virt. eigenvalues -- 0.38775 0.39350 0.41739 0.42041 0.43349 Alpha virt. eigenvalues -- 0.44568 0.46487 0.46968 0.47248 0.48666 Alpha virt. eigenvalues -- 0.52132 0.53040 0.53838 0.54461 0.55810 Alpha virt. eigenvalues -- 0.56763 0.57593 0.59138 0.60169 0.61172 Alpha virt. eigenvalues -- 0.62026 0.62502 0.63759 0.64053 0.65530 Alpha virt. eigenvalues -- 0.66349 0.67386 0.67759 0.70197 0.71210 Alpha virt. eigenvalues -- 0.71538 0.72958 0.73680 0.74222 0.74943 Alpha virt. eigenvalues -- 0.75096 0.75305 0.77353 0.78805 0.81016 Alpha virt. eigenvalues -- 0.82253 0.84554 0.87340 0.89109 0.90699 Alpha virt. eigenvalues -- 0.91395 0.93570 0.95336 0.96936 1.01106 Alpha virt. eigenvalues -- 1.02394 1.04562 1.05718 1.07084 1.10036 Alpha virt. eigenvalues -- 1.12084 1.14525 1.17258 1.18921 1.20862 Alpha virt. eigenvalues -- 1.23304 1.23732 1.25523 1.27681 1.29225 Alpha virt. eigenvalues -- 1.30127 1.31240 1.31632 1.34029 1.38586 Alpha virt. eigenvalues -- 1.38881 1.39733 1.39994 1.41727 1.45653 Alpha virt. eigenvalues -- 1.47313 1.48588 1.49192 1.50202 1.52322 Alpha virt. eigenvalues -- 1.58114 1.66682 1.67360 1.69560 1.70893 Alpha virt. eigenvalues -- 1.72910 1.76281 1.79992 1.81946 1.83436 Alpha virt. eigenvalues -- 1.84439 1.85669 1.86256 1.88383 1.89919 Alpha virt. eigenvalues -- 1.92636 1.94747 1.96203 1.99041 2.01813 Alpha virt. eigenvalues -- 2.04198 2.07574 2.09354 2.13553 2.14747 Alpha virt. eigenvalues -- 2.16206 2.17685 2.21105 2.22135 2.23650 Alpha virt. eigenvalues -- 2.25248 2.25972 2.26572 2.28117 2.30284 Alpha virt. eigenvalues -- 2.32166 2.33041 2.35934 2.36238 2.37883 Alpha virt. eigenvalues -- 2.40400 2.41716 2.44590 2.45121 2.46872 Alpha virt. eigenvalues -- 2.52418 2.55902 2.56941 2.61354 2.64085 Alpha virt. eigenvalues -- 2.72591 2.74333 2.74782 2.77049 2.78206 Alpha virt. eigenvalues -- 2.80570 2.81564 2.82746 2.83638 2.85074 Alpha virt. eigenvalues -- 2.86542 2.89676 2.91845 2.99920 3.02702 Alpha virt. eigenvalues -- 3.11854 3.19954 3.22048 3.23176 3.25879 Alpha virt. eigenvalues -- 3.27627 3.28690 3.32120 3.34448 3.38574 Alpha virt. eigenvalues -- 3.38876 3.40996 3.44218 3.44997 3.45751 Alpha virt. eigenvalues -- 3.49141 3.51512 3.53038 3.55020 3.55900 Alpha virt. eigenvalues -- 3.56909 3.59705 3.61064 3.62649 3.63836 Alpha virt. eigenvalues -- 3.64802 3.66562 3.68676 3.74299 3.75815 Alpha virt. eigenvalues -- 3.79453 3.81475 3.86310 3.89831 3.92618 Alpha virt. eigenvalues -- 4.18846 4.19491 4.21304 4.22401 4.23468 Alpha virt. eigenvalues -- 4.27802 4.31027 4.39756 4.41955 4.42638 Alpha virt. eigenvalues -- 4.46386 5.98018 6.39847 6.43019 6.48873 Alpha virt. eigenvalues -- 9.10150 9.10417 9.22902 9.28034 9.46734 Alpha virt. eigenvalues -- 11.54151 11.68301 11.73878 23.84934 23.89960 Alpha virt. eigenvalues -- 23.96688 23.99147 24.01647 24.05233 66.89884 Alpha virt. eigenvalues -- 141.47717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565095 0.297609 0.093167 -0.119372 0.139708 -0.026931 2 Si 0.297609 11.495774 0.258873 -0.068280 -0.129031 -0.003203 3 C 0.093167 0.258873 5.709426 0.046859 -0.023463 0.011667 4 C -0.119372 -0.068280 0.046859 5.391732 0.110658 -0.036857 5 C 0.139708 -0.129031 -0.023463 0.110658 5.461209 0.411756 6 H -0.026931 -0.003203 0.011667 -0.036857 0.411756 0.606573 7 H -0.058256 0.024960 -0.015714 -0.032673 0.418123 -0.040377 8 H -0.001100 0.023214 -0.075581 0.468494 -0.075453 -0.008203 9 H 0.013290 0.002178 -0.017573 0.385924 -0.026829 -0.000968 10 H -0.010133 -0.016349 0.392862 -0.040150 0.015480 -0.000183 11 H -0.005420 -0.024018 0.394686 -0.029228 0.016568 -0.000179 12 F 0.034559 0.308777 0.027356 -0.020902 -0.021245 -0.000085 13 C -0.042199 0.288127 -0.027771 0.030176 -0.034781 -0.001330 14 C -0.020365 -0.044173 -0.017505 0.021525 0.034166 0.000587 15 H -0.002861 0.006720 -0.002680 -0.001767 -0.000325 0.000026 16 H 0.001431 -0.002543 0.000439 0.001070 -0.000662 -0.000002 17 H -0.002210 0.006555 0.000508 -0.004342 0.000637 0.000003 18 H -0.008972 -0.022670 -0.000562 -0.000566 0.000990 -0.000000 19 H 0.001352 -0.008264 -0.013267 -0.000747 -0.000757 0.000010 20 H 0.390829 -0.045881 -0.003183 0.014622 0.005689 -0.001827 21 H 0.397793 0.019350 -0.016275 0.021366 -0.085813 -0.011236 7 8 9 10 11 12 1 C -0.058256 -0.001100 0.013290 -0.010133 -0.005420 0.034559 2 Si 0.024960 0.023214 0.002178 -0.016349 -0.024018 0.308777 3 C -0.015714 -0.075581 -0.017573 0.392862 0.394686 0.027356 4 C -0.032673 0.468494 0.385924 -0.040150 -0.029228 -0.020902 5 C 0.418123 -0.075453 -0.026829 0.015480 0.016568 -0.021245 6 H -0.040377 -0.008203 -0.000968 -0.000183 -0.000179 -0.000085 7 H 0.592717 0.007943 -0.008221 0.000918 -0.000205 -0.000976 8 H 0.007943 0.600148 -0.040347 0.007417 -0.010762 -0.000139 9 H -0.008221 -0.040347 0.605176 -0.011746 -0.000555 -0.000025 10 H 0.000918 0.007417 -0.011746 0.561404 -0.030287 -0.002412 11 H -0.000205 -0.010762 -0.000555 -0.030287 0.572624 0.000760 12 F -0.000976 -0.000139 -0.000025 -0.002412 0.000760 9.230606 13 C 0.000011 -0.000947 -0.000660 -0.003061 0.007389 -0.063468 14 C -0.000451 -0.000199 -0.000055 0.003415 -0.006352 0.014867 15 H 0.000005 -0.000036 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000006 0.000145 0.000031 -0.000000 0.000884 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000054 -0.000401 19 H 0.000005 0.000038 -0.000004 0.000089 0.000713 0.000985 20 H -0.008994 -0.000128 -0.000194 -0.000028 0.000028 -0.001224 21 H 0.007831 0.000602 -0.000093 -0.000171 -0.000104 0.000799 13 14 15 16 17 18 1 C -0.042199 -0.020365 -0.002861 0.001431 -0.002210 -0.008972 2 Si 0.288127 -0.044173 0.006720 -0.002543 0.006555 -0.022670 3 C -0.027771 -0.017505 -0.002680 0.000439 0.000508 -0.000562 4 C 0.030176 0.021525 -0.001767 0.001070 -0.004342 -0.000566 5 C -0.034781 0.034166 -0.000325 -0.000662 0.000637 0.000990 6 H -0.001330 0.000587 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000011 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000947 -0.000199 -0.000036 -0.000010 0.000145 0.000008 9 H -0.000660 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003061 0.003415 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007389 -0.006352 0.000119 -0.000101 0.000884 -0.000054 12 F -0.063468 0.014867 -0.000052 -0.000152 -0.000048 -0.000401 13 C 5.911145 -0.213848 -0.057053 -0.007268 -0.063309 0.408200 14 C -0.213848 5.463369 0.426830 0.383986 0.430369 -0.037920 15 H -0.057053 0.426830 0.575345 -0.031343 -0.034332 -0.005439 16 H -0.007268 0.383986 -0.031343 0.580212 -0.031438 -0.007514 17 H -0.063309 0.430369 -0.034332 -0.031438 0.573193 0.007676 18 H 0.408200 -0.037920 -0.005439 -0.007514 0.007676 0.572355 19 H 0.393474 -0.035516 0.007520 -0.008116 -0.004757 -0.031780 20 H -0.000916 0.004180 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006406 -0.009317 0.002335 -0.000078 0.000163 0.000774 19 20 21 1 C 0.001352 0.390829 0.397793 2 Si -0.008264 -0.045881 0.019350 3 C -0.013267 -0.003183 -0.016275 4 C -0.000747 0.014622 0.021366 5 C -0.000757 0.005689 -0.085813 6 H 0.000010 -0.001827 -0.011236 7 H 0.000005 -0.008994 0.007831 8 H 0.000038 -0.000128 0.000602 9 H -0.000004 -0.000194 -0.000093 10 H 0.000089 -0.000028 -0.000171 11 H 0.000713 0.000028 -0.000104 12 F 0.000985 -0.001224 0.000799 13 C 0.393474 -0.000916 0.006406 14 C -0.035516 0.004180 -0.009317 15 H 0.007520 -0.000063 0.002335 16 H -0.008116 -0.000002 -0.000078 17 H -0.004757 -0.000017 0.000163 18 H -0.031780 0.000081 0.000774 19 H 0.571049 -0.000090 -0.000058 20 H -0.000090 0.559716 -0.031454 21 H -0.000058 -0.031454 0.580936 Mulliken charges: 1 1 C -0.637015 2 Si 1.632275 3 C -0.722267 4 C -0.137543 5 C -0.216625 6 H 0.100758 7 H 0.113337 8 H 0.104896 9 H 0.100667 10 H 0.133013 11 H 0.113494 12 F -0.507580 13 C -0.528317 14 C -0.397593 15 H 0.117082 16 H 0.122089 17 H 0.120283 18 H 0.125827 19 H 0.128118 20 H 0.118855 21 H 0.116245 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401915 2 Si 1.632275 3 C -0.475761 4 C 0.068020 5 C -0.002530 12 F -0.507580 13 C -0.274372 14 C -0.038137 APT charges: 1 1 C -0.291284 2 Si 1.590674 3 C -0.290551 4 C 0.116470 5 C 0.117292 6 H -0.058025 7 H -0.040013 8 H -0.043592 9 H -0.054392 10 H -0.016344 11 H -0.003367 12 F -0.713667 13 C -0.273438 14 C 0.085202 15 H -0.014266 16 H -0.033620 17 H -0.014448 18 H -0.021446 19 H -0.022434 20 H -0.010613 21 H -0.008138 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310036 2 Si 1.590674 3 C -0.310262 4 C 0.018486 5 C 0.019254 12 F -0.713667 13 C -0.317318 14 C 0.022868 Electronic spatial extent (au): = 1261.2824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1622 Y= -1.8911 Z= 0.2202 Tot= 1.9107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2298 YY= -63.3116 ZZ= -57.1451 XY= 0.9006 XZ= -0.1696 YZ= 0.5949 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6657 YY= -4.4161 ZZ= 1.7504 XY= 0.9006 XZ= -0.1696 YZ= 0.5949 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5269 YYY= 2.5820 ZZZ= -1.9474 XYY= 1.7529 XXY= 7.0589 XXZ= -1.5835 XZZ= -2.3684 YZZ= 6.5525 YYZ= 1.8928 XYZ= -0.9786 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2953 YYYY= -477.0024 ZZZZ= -333.0583 XXXY= -3.1756 XXXZ= -2.9379 YYYX= -1.4365 YYYZ= 0.2862 ZZZX= 0.9785 ZZZY= -3.3599 XXYY= -232.3460 XXZZ= -211.0394 YYZZ= -123.7994 XXYZ= -2.3701 YYXZ= 1.1744 ZZXY= -1.2493 N-N= 4.865769254629D+02 E-N=-2.449457267994D+03 KE= 6.240378502030D+02 Exact polarizability: 102.758 -1.166 85.446 0.213 0.961 86.924 Approx polarizability: 131.150 -1.717 123.893 0.046 -0.080 124.105 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 -0.000065640 0.000051368 0.000234619 2 14 0.000004274 0.000050791 0.000000812 3 6 -0.000063711 -0.000000376 -0.000221850 4 6 0.000445651 -0.000828228 -0.000310157 5 6 0.000875171 0.000116256 0.000346525 6 1 -0.000415237 -0.000457109 0.000030517 7 1 -0.000485616 0.000241840 -0.000340068 8 1 -0.000522762 0.000271410 0.000319581 9 1 0.000129345 0.000635887 -0.000049327 10 1 0.000081213 0.000046338 0.000125481 11 1 -0.000043912 -0.000099021 0.000101311 12 9 -0.000007042 -0.000025979 0.000003888 13 6 -0.000239950 -0.000029592 0.000034468 14 6 -0.000510934 0.000063638 0.000087432 15 1 0.000431114 -0.000192972 -0.000310662 16 1 -0.000091368 0.000324285 -0.000122711 17 1 0.000324052 -0.000209500 0.000310992 18 1 0.000034838 0.000026236 0.000015213 19 1 0.000029854 0.000012295 -0.000018057 20 1 0.000070155 0.000102113 -0.000102389 21 1 0.000020505 -0.000099681 -0.000135617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875171 RMS 0.000275868 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 486.5811389262 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000034 0.000048 -0.000014 Rot= 1.000000 -0.000006 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) = -626.034448044 A.U. after 6 cycles NFock= 6 Conv=0.99D-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 0.62561164D+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= 6.63D+01 1.75D+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= 4.46D+00 2.53D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.63D-07 5.12D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.79D-10 1.44D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.21D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10962 -24.64783 -10.17176 -10.17087 -10.17077 Alpha occ. eigenvalues -- -10.16100 -10.15277 -10.15253 -5.27958 -3.64038 Alpha occ. eigenvalues -- -3.63686 -3.63618 -1.16477 -0.80767 -0.76293 Alpha occ. eigenvalues -- -0.71195 -0.65117 -0.62393 -0.56980 -0.51304 Alpha occ. eigenvalues -- -0.47235 -0.46858 -0.45067 -0.43893 -0.43150 Alpha occ. eigenvalues -- -0.42214 -0.41163 -0.37834 -0.37665 -0.36835 Alpha occ. eigenvalues -- -0.35895 -0.35434 -0.34023 -0.33075 -0.28888 Alpha occ. eigenvalues -- -0.28343 Alpha virt. eigenvalues -- -0.00844 0.00792 0.01412 0.01737 0.02559 Alpha virt. eigenvalues -- 0.03858 0.04261 0.04938 0.05361 0.05661 Alpha virt. eigenvalues -- 0.06876 0.07174 0.07508 0.08869 0.09008 Alpha virt. eigenvalues -- 0.09883 0.10222 0.10443 0.10898 0.12177 Alpha virt. eigenvalues -- 0.12241 0.12922 0.13102 0.13630 0.14216 Alpha virt. eigenvalues -- 0.14390 0.14947 0.15263 0.16143 0.17415 Alpha virt. eigenvalues -- 0.17581 0.18217 0.19584 0.20345 0.20779 Alpha virt. eigenvalues -- 0.21183 0.21907 0.22973 0.23764 0.24712 Alpha virt. eigenvalues -- 0.25466 0.26316 0.27738 0.28760 0.29171 Alpha virt. eigenvalues -- 0.29823 0.30406 0.31745 0.33204 0.34111 Alpha virt. eigenvalues -- 0.34243 0.34853 0.35691 0.36655 0.38183 Alpha virt. eigenvalues -- 0.38777 0.39381 0.41726 0.42004 0.43326 Alpha virt. eigenvalues -- 0.44566 0.46483 0.46935 0.47237 0.48658 Alpha virt. eigenvalues -- 0.52106 0.53039 0.53766 0.54486 0.55795 Alpha virt. eigenvalues -- 0.56755 0.57613 0.59134 0.60152 0.61162 Alpha virt. eigenvalues -- 0.62005 0.62488 0.63770 0.64088 0.65556 Alpha virt. eigenvalues -- 0.66395 0.67406 0.67796 0.70177 0.71144 Alpha virt. eigenvalues -- 0.71508 0.72970 0.73710 0.74208 0.74986 Alpha virt. eigenvalues -- 0.75106 0.75302 0.77350 0.78781 0.81024 Alpha virt. eigenvalues -- 0.82281 0.84563 0.87347 0.89140 0.90710 Alpha virt. eigenvalues -- 0.91393 0.93615 0.95356 0.96977 1.01149 Alpha virt. eigenvalues -- 1.02397 1.04588 1.05721 1.07069 1.09928 Alpha virt. eigenvalues -- 1.12156 1.14549 1.17309 1.18994 1.20850 Alpha virt. eigenvalues -- 1.23204 1.23711 1.25493 1.27669 1.29229 Alpha virt. eigenvalues -- 1.30084 1.31275 1.31606 1.34078 1.38583 Alpha virt. eigenvalues -- 1.38786 1.39746 1.39979 1.41713 1.45624 Alpha virt. eigenvalues -- 1.47304 1.48569 1.49187 1.50196 1.52281 Alpha virt. eigenvalues -- 1.57948 1.66641 1.67275 1.69474 1.70819 Alpha virt. eigenvalues -- 1.72889 1.76143 1.79885 1.81737 1.83219 Alpha virt. eigenvalues -- 1.84369 1.85603 1.86228 1.88224 1.89806 Alpha virt. eigenvalues -- 1.92614 1.94757 1.96210 1.98980 2.01743 Alpha virt. eigenvalues -- 2.04230 2.07702 2.09560 2.13589 2.14776 Alpha virt. eigenvalues -- 2.16241 2.17667 2.21162 2.22280 2.23671 Alpha virt. eigenvalues -- 2.25166 2.26122 2.26520 2.28136 2.30098 Alpha virt. eigenvalues -- 2.32121 2.33027 2.35758 2.36187 2.37980 Alpha virt. eigenvalues -- 2.40305 2.41745 2.44386 2.44811 2.47063 Alpha virt. eigenvalues -- 2.52071 2.55748 2.56777 2.61368 2.64162 Alpha virt. eigenvalues -- 2.72491 2.74145 2.74742 2.77006 2.78415 Alpha virt. eigenvalues -- 2.80634 2.81610 2.82793 2.83699 2.85178 Alpha virt. eigenvalues -- 2.86611 2.89601 2.91968 2.99980 3.02789 Alpha virt. eigenvalues -- 3.11978 3.20040 3.21923 3.22979 3.25796 Alpha virt. eigenvalues -- 3.27506 3.28590 3.31914 3.34314 3.38644 Alpha virt. eigenvalues -- 3.38791 3.41091 3.44304 3.45047 3.45869 Alpha virt. eigenvalues -- 3.49111 3.51584 3.53085 3.55040 3.55864 Alpha virt. eigenvalues -- 3.56983 3.59769 3.61085 3.62690 3.63850 Alpha virt. eigenvalues -- 3.64918 3.66636 3.68842 3.74421 3.75884 Alpha virt. eigenvalues -- 3.79404 3.81500 3.86291 3.89823 3.92642 Alpha virt. eigenvalues -- 4.18877 4.19508 4.21212 4.22629 4.23361 Alpha virt. eigenvalues -- 4.27969 4.31586 4.39561 4.41646 4.42283 Alpha virt. eigenvalues -- 4.46203 5.98008 6.39846 6.43012 6.48867 Alpha virt. eigenvalues -- 9.10148 9.10411 9.22901 9.28029 9.46733 Alpha virt. eigenvalues -- 11.54141 11.68307 11.73861 23.84963 23.89967 Alpha virt. eigenvalues -- 23.96654 23.99067 24.01625 24.05079 66.89880 Alpha virt. eigenvalues -- 141.47696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566427 0.298454 0.093004 -0.119908 0.138712 -0.027496 2 Si 0.298454 11.496925 0.258435 -0.066204 -0.131720 -0.003095 3 C 0.093004 0.258435 5.710971 0.045805 -0.023376 0.011806 4 C -0.119908 -0.066204 0.045805 5.394294 0.109439 -0.037923 5 C 0.138712 -0.131720 -0.023376 0.109439 5.467738 0.412507 6 H -0.027496 -0.003095 0.011806 -0.037923 0.412507 0.606157 7 H -0.058634 0.025670 -0.015395 -0.033190 0.417294 -0.039341 8 H -0.000458 0.024027 -0.076084 0.468307 -0.076838 -0.008165 9 H 0.013461 0.002220 -0.018420 0.387274 -0.028094 -0.001012 10 H -0.010121 -0.016037 0.392462 -0.039950 0.015169 -0.000183 11 H -0.005403 -0.024532 0.395068 -0.029507 0.016820 -0.000182 12 F 0.034339 0.308648 0.027587 -0.021093 -0.020942 -0.000085 13 C -0.043350 0.286649 -0.027627 0.029763 -0.033422 -0.001357 14 C -0.019734 -0.042686 -0.017500 0.021541 0.033267 0.000579 15 H -0.002606 0.006688 -0.002720 -0.001585 -0.000536 0.000027 16 H 0.001382 -0.002523 0.000426 0.001046 -0.000623 -0.000002 17 H -0.002095 0.006374 0.000585 -0.004223 0.000561 0.000003 18 H -0.008879 -0.022953 -0.000563 -0.000480 0.000950 -0.000000 19 H 0.001415 -0.008264 -0.013273 -0.000723 -0.000791 0.000011 20 H 0.391114 -0.046189 -0.003178 0.014679 0.005459 -0.001862 21 H 0.397379 0.019746 -0.016246 0.021310 -0.085834 -0.011239 7 8 9 10 11 12 1 C -0.058634 -0.000458 0.013461 -0.010121 -0.005403 0.034339 2 Si 0.025670 0.024027 0.002220 -0.016037 -0.024532 0.308648 3 C -0.015395 -0.076084 -0.018420 0.392462 0.395068 0.027587 4 C -0.033190 0.468307 0.387274 -0.039950 -0.029507 -0.021093 5 C 0.417294 -0.076838 -0.028094 0.015169 0.016820 -0.020942 6 H -0.039341 -0.008165 -0.001012 -0.000183 -0.000182 -0.000085 7 H 0.592531 0.007958 -0.008198 0.000927 -0.000219 -0.001012 8 H 0.007958 0.600008 -0.039293 0.007410 -0.010823 -0.000143 9 H -0.008198 -0.039293 0.604607 -0.011758 -0.000589 -0.000026 10 H 0.000927 0.007410 -0.011758 0.561402 -0.030019 -0.002459 11 H -0.000219 -0.010823 -0.000589 -0.030019 0.572340 0.000764 12 F -0.001012 -0.000143 -0.000026 -0.002459 0.000764 9.230853 13 C -0.000007 -0.001022 -0.000660 -0.002982 0.007283 -0.063654 14 C -0.000448 -0.000224 -0.000059 0.003376 -0.006236 0.014796 15 H 0.000005 -0.000045 -0.000002 -0.000030 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000145 0.000030 0.000000 0.000869 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000056 -0.000392 19 H 0.000006 0.000039 -0.000004 0.000086 0.000716 0.000989 20 H -0.009040 -0.000138 -0.000197 -0.000028 0.000028 -0.001218 21 H 0.007830 0.000593 -0.000096 -0.000172 -0.000108 0.000804 13 14 15 16 17 18 1 C -0.043350 -0.019734 -0.002606 0.001382 -0.002095 -0.008879 2 Si 0.286649 -0.042686 0.006688 -0.002523 0.006374 -0.022953 3 C -0.027627 -0.017500 -0.002720 0.000426 0.000585 -0.000563 4 C 0.029763 0.021541 -0.001585 0.001046 -0.004223 -0.000480 5 C -0.033422 0.033267 -0.000536 -0.000623 0.000561 0.000950 6 H -0.001357 0.000579 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000007 -0.000448 0.000005 0.000000 0.000007 0.000010 8 H -0.001022 -0.000224 -0.000045 -0.000009 0.000145 0.000008 9 H -0.000660 -0.000059 -0.000002 -0.000001 0.000030 0.000008 10 H -0.002982 0.003376 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007283 -0.006236 0.000118 -0.000100 0.000869 -0.000056 12 F -0.063654 0.014796 -0.000051 -0.000153 -0.000046 -0.000392 13 C 5.910356 -0.212122 -0.056834 -0.007884 -0.063222 0.408172 14 C -0.212122 5.459851 0.426642 0.384394 0.430518 -0.037604 15 H -0.056834 0.426642 0.575697 -0.030714 -0.035367 -0.005516 16 H -0.007884 0.384394 -0.030714 0.579518 -0.031101 -0.007505 17 H -0.063222 0.430518 -0.035367 -0.031101 0.573649 0.007670 18 H 0.408172 -0.037604 -0.005516 -0.007505 0.007670 0.572317 19 H 0.393546 -0.035530 0.007519 -0.008081 -0.004822 -0.031859 20 H -0.000877 0.004170 -0.000064 -0.000002 -0.000018 0.000079 21 H 0.006303 -0.009363 0.002340 -0.000076 0.000159 0.000772 19 20 21 1 C 0.001415 0.391114 0.397379 2 Si -0.008264 -0.046189 0.019746 3 C -0.013273 -0.003178 -0.016246 4 C -0.000723 0.014679 0.021310 5 C -0.000791 0.005459 -0.085834 6 H 0.000011 -0.001862 -0.011239 7 H 0.000006 -0.009040 0.007830 8 H 0.000039 -0.000138 0.000593 9 H -0.000004 -0.000197 -0.000096 10 H 0.000086 -0.000028 -0.000172 11 H 0.000716 0.000028 -0.000108 12 F 0.000989 -0.001218 0.000804 13 C 0.393546 -0.000877 0.006303 14 C -0.035530 0.004170 -0.009363 15 H 0.007519 -0.000064 0.002340 16 H -0.008081 -0.000002 -0.000076 17 H -0.004822 -0.000018 0.000159 18 H -0.031859 0.000079 0.000772 19 H 0.571052 -0.000091 -0.000058 20 H -0.000091 0.559438 -0.031149 21 H -0.000058 -0.031149 0.580918 Mulliken charges: 1 1 C -0.637003 2 Si 1.630367 3 C -0.721769 4 C -0.138672 5 C -0.215740 6 H 0.100852 7 H 0.113247 8 H 0.104748 9 H 0.100807 10 H 0.132956 11 H 0.113767 12 F -0.507507 13 C -0.527053 14 C -0.397628 15 H 0.117036 16 H 0.122006 17 H 0.120324 18 H 0.125871 19 H 0.128118 20 H 0.119082 21 H 0.116189 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401732 2 Si 1.630367 3 C -0.475045 4 C 0.066882 5 C -0.001641 12 F -0.507507 13 C -0.273063 14 C -0.038262 APT charges: 1 1 C -0.291581 2 Si 1.589412 3 C -0.290866 4 C 0.115522 5 C 0.116390 6 H -0.057264 7 H -0.039278 8 H -0.042938 9 H -0.053520 10 H -0.016303 11 H -0.003262 12 F -0.713572 13 C -0.273279 14 C 0.085193 15 H -0.014579 16 H -0.032649 17 H -0.014988 18 H -0.021404 19 H -0.022423 20 H -0.010473 21 H -0.008141 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310195 2 Si 1.589412 3 C -0.310430 4 C 0.019064 5 C 0.019848 12 F -0.713572 13 C -0.317105 14 C 0.022978 Electronic spatial extent (au): = 1261.0845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1610 Y= -1.8885 Z= 0.2191 Tot= 1.9080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2547 YY= -63.3033 ZZ= -57.1916 XY= 0.9066 XZ= -0.1764 YZ= 0.5718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6618 YY= -4.3868 ZZ= 1.7249 XY= 0.9066 XZ= -0.1764 YZ= 0.5718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6969 YYY= 2.5991 ZZZ= -1.9590 XYY= 1.7628 XXY= 7.1583 XXZ= -1.6940 XZZ= -2.3239 YZZ= 6.5824 YYZ= 1.9636 XYZ= -1.0532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1993 YYYY= -477.0533 ZZZZ= -333.2732 XXXY= -3.1711 XXXZ= -3.2404 YYYX= -1.3556 YYYZ= 0.1900 ZZZX= 1.0121 ZZZY= -3.3348 XXYY= -232.5827 XXZZ= -211.1138 YYZZ= -123.8423 XXYZ= -2.4491 YYXZ= 1.3577 ZZXY= -1.3596 N-N= 4.865811389262D+02 E-N=-2.449465060489D+03 KE= 6.240369747153D+02 Exact polarizability: 102.743 -1.192 85.434 0.211 0.950 86.918 Approx polarizability: 131.178 -1.767 123.918 0.043 -0.104 124.104 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 0.000065458 -0.000053842 -0.000232599 2 14 -0.000004559 -0.000050710 0.000000882 3 6 0.000063348 0.000003412 0.000221229 4 6 -0.000443137 0.000822497 0.000306338 5 6 -0.000868623 -0.000115628 -0.000343937 6 1 0.000412495 0.000455654 -0.000033881 7 1 0.000482790 -0.000245655 0.000341983 8 1 0.000523257 -0.000266321 -0.000323112 9 1 -0.000132494 -0.000631800 0.000049742 10 1 -0.000081544 -0.000042581 -0.000123722 11 1 0.000043885 0.000103209 -0.000101889 12 9 0.000007256 0.000026504 0.000001077 13 6 0.000239885 0.000030030 -0.000033311 14 6 0.000513405 -0.000066884 -0.000087976 15 1 -0.000432714 0.000192667 0.000306205 16 1 0.000091923 -0.000324577 0.000120156 17 1 -0.000325757 0.000212264 -0.000313004 18 1 -0.000034642 -0.000027752 -0.000013142 19 1 -0.000029842 -0.000010341 0.000019778 20 1 -0.000070017 -0.000106317 0.000104471 21 1 -0.000020372 0.000096173 0.000134711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868623 RMS 0.000274994 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 486.5785445119 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000002 -0.000012 -0.000114 Rot= 1.000000 -0.000015 0.000018 -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) = -626.034447959 A.U. after 6 cycles NFock= 6 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 0.62992236D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.14D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.43D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.00D-13 5.11D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64782 -10.17173 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15281 -10.15253 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65126 -0.62394 -0.57006 -0.51306 Alpha occ. eigenvalues -- -0.47211 -0.46857 -0.45110 -0.43847 -0.43130 Alpha occ. eigenvalues -- -0.42217 -0.41154 -0.37846 -0.37621 -0.36811 Alpha occ. eigenvalues -- -0.35921 -0.35476 -0.34039 -0.33041 -0.28896 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01414 0.01735 0.02560 Alpha virt. eigenvalues -- 0.03855 0.04257 0.04940 0.05366 0.05663 Alpha virt. eigenvalues -- 0.06877 0.07180 0.07509 0.08867 0.09009 Alpha virt. eigenvalues -- 0.09890 0.10227 0.10443 0.10897 0.12187 Alpha virt. eigenvalues -- 0.12247 0.12924 0.13106 0.13627 0.14211 Alpha virt. eigenvalues -- 0.14387 0.14940 0.15252 0.16147 0.17420 Alpha virt. eigenvalues -- 0.17613 0.18216 0.19562 0.20343 0.20774 Alpha virt. eigenvalues -- 0.21183 0.21897 0.22986 0.23759 0.24747 Alpha virt. eigenvalues -- 0.25460 0.26357 0.27783 0.28767 0.29163 Alpha virt. eigenvalues -- 0.29824 0.30371 0.31745 0.33213 0.34113 Alpha virt. eigenvalues -- 0.34243 0.34801 0.35663 0.36659 0.38198 Alpha virt. eigenvalues -- 0.38778 0.39364 0.41741 0.42032 0.43324 Alpha virt. eigenvalues -- 0.44571 0.46485 0.46950 0.47235 0.48663 Alpha virt. eigenvalues -- 0.52119 0.53005 0.53807 0.54522 0.55794 Alpha virt. eigenvalues -- 0.56764 0.57598 0.59127 0.60162 0.61168 Alpha virt. eigenvalues -- 0.62024 0.62494 0.63771 0.64071 0.65557 Alpha virt. eigenvalues -- 0.66369 0.67394 0.67766 0.70187 0.71174 Alpha virt. eigenvalues -- 0.71527 0.72981 0.73699 0.74210 0.74969 Alpha virt. eigenvalues -- 0.75101 0.75287 0.77345 0.78795 0.81023 Alpha virt. eigenvalues -- 0.82263 0.84556 0.87345 0.89129 0.90714 Alpha virt. eigenvalues -- 0.91375 0.93588 0.95359 0.96944 1.01128 Alpha virt. eigenvalues -- 1.02408 1.04530 1.05773 1.07074 1.09989 Alpha virt. eigenvalues -- 1.12117 1.14532 1.17271 1.18956 1.20856 Alpha virt. eigenvalues -- 1.23228 1.23743 1.25511 1.27668 1.29241 Alpha virt. eigenvalues -- 1.30105 1.31248 1.31622 1.34049 1.38584 Alpha virt. eigenvalues -- 1.38854 1.39742 1.39984 1.41724 1.45635 Alpha virt. eigenvalues -- 1.47332 1.48545 1.49190 1.50200 1.52301 Alpha virt. eigenvalues -- 1.58041 1.66634 1.67335 1.69523 1.70896 Alpha virt. eigenvalues -- 1.72879 1.76217 1.79925 1.81839 1.83357 Alpha virt. eigenvalues -- 1.84399 1.85664 1.86260 1.88319 1.89859 Alpha virt. eigenvalues -- 1.92627 1.94691 1.96248 1.99003 2.01778 Alpha virt. eigenvalues -- 2.04252 2.07621 2.09457 2.13541 2.14782 Alpha virt. eigenvalues -- 2.16179 2.17689 2.21134 2.22201 2.23658 Alpha virt. eigenvalues -- 2.25232 2.26029 2.26550 2.28113 2.30228 Alpha virt. eigenvalues -- 2.32115 2.33114 2.35830 2.36177 2.37924 Alpha virt. eigenvalues -- 2.40366 2.41757 2.44384 2.44892 2.47180 Alpha virt. eigenvalues -- 2.52244 2.55840 2.56881 2.61328 2.64121 Alpha virt. eigenvalues -- 2.72561 2.74232 2.74788 2.77055 2.78313 Alpha virt. eigenvalues -- 2.80594 2.81581 2.82765 2.83639 2.85117 Alpha virt. eigenvalues -- 2.86578 2.89649 2.91873 2.99955 3.02735 Alpha virt. eigenvalues -- 3.11902 3.19978 3.21972 3.23079 3.25869 Alpha virt. eigenvalues -- 3.27577 3.28638 3.32045 3.34382 3.38596 Alpha virt. eigenvalues -- 3.38861 3.41060 3.44230 3.45026 3.45804 Alpha virt. eigenvalues -- 3.49126 3.51532 3.53064 3.55030 3.55880 Alpha virt. eigenvalues -- 3.56947 3.59728 3.61072 3.62666 3.63851 Alpha virt. eigenvalues -- 3.64862 3.66609 3.68737 3.74353 3.75844 Alpha virt. eigenvalues -- 3.79425 3.81485 3.86309 3.89823 3.92627 Alpha virt. eigenvalues -- 4.18862 4.19502 4.21262 4.22424 4.23492 Alpha virt. eigenvalues -- 4.27878 4.31281 4.39670 4.41834 4.42456 Alpha virt. eigenvalues -- 4.46302 5.98013 6.39847 6.43016 6.48871 Alpha virt. eigenvalues -- 9.10149 9.10415 9.22902 9.28030 9.46734 Alpha virt. eigenvalues -- 11.54145 11.68301 11.73869 23.84946 23.89961 Alpha virt. eigenvalues -- 23.96672 23.99110 24.01640 24.05163 66.89882 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565323 0.298103 0.093089 -0.119824 0.139700 -0.027228 2 Si 0.298103 11.496910 0.258478 -0.066885 -0.130944 -0.003154 3 C 0.093089 0.258478 5.710366 0.045921 -0.023246 0.011747 4 C -0.119824 -0.066885 0.045921 5.393232 0.110039 -0.037396 5 C 0.139700 -0.130944 -0.023246 0.110039 5.464303 0.412179 6 H -0.027228 -0.003154 0.011747 -0.037396 0.412179 0.606368 7 H -0.058456 0.025359 -0.015548 -0.032993 0.417773 -0.039901 8 H -0.000794 0.023624 -0.075890 0.468445 -0.076085 -0.008186 9 H 0.013367 0.002106 -0.017908 0.386590 -0.027404 -0.000990 10 H -0.010065 -0.016143 0.392554 -0.039993 0.015264 -0.000182 11 H -0.005439 -0.024515 0.395059 -0.029297 0.016747 -0.000180 12 F 0.034409 0.308693 0.027514 -0.021037 -0.021071 -0.000085 13 C -0.042928 0.288007 -0.027824 0.030071 -0.034276 -0.001344 14 C -0.019937 -0.044055 -0.017518 0.021430 0.033997 0.000586 15 H -0.002721 0.007189 -0.002702 -0.001728 -0.000476 0.000027 16 H 0.001447 -0.002550 0.000382 0.001082 -0.000661 -0.000002 17 H -0.002143 0.006053 0.000422 -0.004162 0.000619 0.000003 18 H -0.008877 -0.023151 -0.000548 -0.000519 0.000973 -0.000000 19 H 0.001369 -0.007951 -0.013304 -0.000744 -0.000778 0.000010 20 H 0.391056 -0.046109 -0.003215 0.014707 0.005529 -0.001845 21 H 0.397352 0.019900 -0.016201 0.021261 -0.085909 -0.011238 7 8 9 10 11 12 1 C -0.058456 -0.000794 0.013367 -0.010065 -0.005439 0.034409 2 Si 0.025359 0.023624 0.002106 -0.016143 -0.024515 0.308693 3 C -0.015548 -0.075890 -0.017908 0.392554 0.395059 0.027514 4 C -0.032993 0.468445 0.386590 -0.039993 -0.029297 -0.021037 5 C 0.417773 -0.076085 -0.027404 0.015264 0.016747 -0.021071 6 H -0.039901 -0.008186 -0.000990 -0.000182 -0.000180 -0.000085 7 H 0.592609 0.007950 -0.008209 0.000923 -0.000212 -0.000991 8 H 0.007950 0.600056 -0.039869 0.007415 -0.010789 -0.000140 9 H -0.008209 -0.039869 0.604904 -0.011753 -0.000573 -0.000025 10 H 0.000923 0.007415 -0.011753 0.561506 -0.030219 -0.002427 11 H -0.000212 -0.010789 -0.000573 -0.030219 0.572401 0.000760 12 F -0.000991 -0.000140 -0.000025 -0.002427 0.000760 9.230733 13 C 0.000006 -0.000970 -0.000665 -0.003013 0.007246 -0.063572 14 C -0.000461 -0.000231 -0.000041 0.003384 -0.006094 0.014852 15 H 0.000005 -0.000039 -0.000002 -0.000030 0.000116 -0.000053 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000145 0.000030 0.000001 0.000859 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000387 19 H 0.000005 0.000038 -0.000004 0.000088 0.000714 0.000977 20 H -0.009009 -0.000133 -0.000196 -0.000028 0.000028 -0.001225 21 H 0.007833 0.000599 -0.000095 -0.000172 -0.000107 0.000804 13 14 15 16 17 18 1 C -0.042928 -0.019937 -0.002721 0.001447 -0.002143 -0.008877 2 Si 0.288007 -0.044055 0.007189 -0.002550 0.006053 -0.023151 3 C -0.027824 -0.017518 -0.002702 0.000382 0.000422 -0.000548 4 C 0.030071 0.021430 -0.001728 0.001082 -0.004162 -0.000519 5 C -0.034276 0.033997 -0.000476 -0.000661 0.000619 0.000973 6 H -0.001344 0.000586 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000006 -0.000461 0.000005 0.000000 0.000006 0.000010 8 H -0.000970 -0.000231 -0.000039 -0.000009 0.000145 0.000008 9 H -0.000665 -0.000041 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003013 0.003384 -0.000030 0.000002 0.000001 -0.000051 11 H 0.007246 -0.006094 0.000116 -0.000101 0.000859 -0.000055 12 F -0.063572 0.014852 -0.000053 -0.000153 -0.000046 -0.000387 13 C 5.910869 -0.213311 -0.057221 -0.007456 -0.062959 0.408129 14 C -0.213311 5.462251 0.426260 0.384064 0.430872 -0.037337 15 H -0.057221 0.426260 0.575191 -0.030206 -0.034814 -0.005490 16 H -0.007456 0.384064 -0.030206 0.579920 -0.032121 -0.007579 17 H -0.062959 0.430872 -0.034814 -0.032121 0.573763 0.007655 18 H 0.408129 -0.037337 -0.005490 -0.007579 0.007655 0.572190 19 H 0.393538 -0.035908 0.007536 -0.008036 -0.004775 -0.031817 20 H -0.000897 0.004195 -0.000065 -0.000002 -0.000017 0.000079 21 H 0.006467 -0.009600 0.002377 -0.000076 0.000165 0.000773 19 20 21 1 C 0.001369 0.391056 0.397352 2 Si -0.007951 -0.046109 0.019900 3 C -0.013304 -0.003215 -0.016201 4 C -0.000744 0.014707 0.021261 5 C -0.000778 0.005529 -0.085909 6 H 0.000010 -0.001845 -0.011238 7 H 0.000005 -0.009009 0.007833 8 H 0.000038 -0.000133 0.000599 9 H -0.000004 -0.000196 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000107 12 F 0.000977 -0.001225 0.000804 13 C 0.393538 -0.000897 0.006467 14 C -0.035908 0.004195 -0.009600 15 H 0.007536 -0.000065 0.002377 16 H -0.008036 -0.000002 -0.000076 17 H -0.004775 -0.000017 0.000165 18 H -0.031817 0.000079 0.000773 19 H 0.571198 -0.000090 -0.000058 20 H -0.000090 0.559517 -0.031274 21 H -0.000058 -0.031274 0.581102 Mulliken charges: 1 1 C -0.636803 2 Si 1.631034 3 C -0.721627 4 C -0.138200 5 C -0.216273 6 H 0.100812 7 H 0.113298 8 H 0.104855 9 H 0.100728 10 H 0.132939 11 H 0.113650 12 F -0.507530 13 C -0.527895 14 C -0.397397 15 H 0.116847 16 H 0.122056 17 H 0.120444 18 H 0.125985 19 H 0.127989 20 H 0.118994 21 H 0.116093 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401716 2 Si 1.631034 3 C -0.475038 4 C 0.067382 5 C -0.002163 12 F -0.507530 13 C -0.273921 14 C -0.038049 APT charges: 1 1 C -0.291416 2 Si 1.590102 3 C -0.290645 4 C 0.116033 5 C 0.116885 6 H -0.057685 7 H -0.039673 8 H -0.043294 9 H -0.053996 10 H -0.016375 11 H -0.003321 12 F -0.713632 13 C -0.273367 14 C 0.085183 15 H -0.013817 16 H -0.033168 17 H -0.015279 18 H -0.021359 19 H -0.022487 20 H -0.010515 21 H -0.008174 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310105 2 Si 1.590102 3 C -0.310341 4 C 0.018742 5 C 0.019528 12 F -0.713632 13 C -0.317214 14 C 0.022919 Electronic spatial extent (au): = 1261.1927 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1616 Y= -1.8902 Z= 0.2150 Tot= 1.9092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2402 YY= -63.3053 ZZ= -57.1697 XY= 0.9059 XZ= -0.1419 YZ= 0.5991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6649 YY= -4.4002 ZZ= 1.7353 XY= 0.9059 XZ= -0.1419 YZ= 0.5991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6094 YYY= 2.5824 ZZZ= -1.9571 XYY= 1.7456 XXY= 7.0922 XXZ= -1.7555 XZZ= -2.3300 YZZ= 6.5759 YYZ= 1.8984 XYZ= -1.0809 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2207 YYYY= -477.0064 ZZZZ= -333.1436 XXXY= -3.1286 XXXZ= -2.6661 YYYX= -1.3664 YYYZ= 0.2962 ZZZX= 0.9641 ZZZY= -3.3624 XXYY= -232.4092 XXZZ= -211.1346 YYZZ= -123.8376 XXYZ= -2.1546 YYXZ= 1.3859 ZZXY= -1.3354 N-N= 4.865785445119D+02 E-N=-2.449460221560D+03 KE= 6.240374350863D+02 Exact polarizability: 102.753 -1.175 85.446 0.236 0.984 86.917 Approx polarizability: 131.165 -1.734 123.913 0.091 -0.039 124.096 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 0.000008282 0.000008728 -0.000029112 2 14 0.000000095 0.000006629 -0.000055053 3 6 -0.000020608 0.000021104 -0.000086302 4 6 0.000042000 -0.000070592 -0.000036127 5 6 0.000081508 -0.000005307 0.000013398 6 1 -0.000038604 -0.000040238 0.000005373 7 1 -0.000049193 0.000026607 -0.000022299 8 1 -0.000049012 0.000024718 0.000021932 9 1 0.000014824 0.000055732 -0.000001082 10 1 0.000037270 0.000022353 0.000057658 11 1 -0.000025390 -0.000042181 0.000051515 12 9 -0.000000696 -0.000001313 0.000010388 13 6 -0.000022851 -0.000027823 -0.000313945 14 6 -0.000064923 -0.000084629 -0.000939452 15 1 -0.000659530 -0.000406944 0.000102613 16 1 0.000018154 0.000118678 0.001114880 17 1 0.000723824 0.000401759 0.000058639 18 1 -0.000018729 -0.000080764 0.000008307 19 1 0.000023086 0.000081314 -0.000009042 20 1 -0.000015766 -0.000018127 0.000021762 21 1 0.000016259 0.000010295 0.000025948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114880 RMS 0.000239662 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 486.5795487868 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000002 0.000012 0.000114 Rot= 1.000000 0.000015 -0.000018 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) = -626.034447950 A.U. after 6 cycles NFock= 6 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 0.62957731D+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= 6.63D+01 1.74D+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= 4.46D+00 2.55D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.03D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.08D-13 5.66D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.21D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17174 -10.17085 -10.17076 Alpha occ. eigenvalues -- -10.16099 -10.15275 -10.15257 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80769 -0.76292 Alpha occ. eigenvalues -- -0.71198 -0.65124 -0.62393 -0.57001 -0.51306 Alpha occ. eigenvalues -- -0.47221 -0.46863 -0.45066 -0.43888 -0.43134 Alpha occ. eigenvalues -- -0.42215 -0.41152 -0.37843 -0.37628 -0.36813 Alpha occ. eigenvalues -- -0.35918 -0.35468 -0.34037 -0.33047 -0.28894 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01414 0.01736 0.02558 Alpha virt. eigenvalues -- 0.03856 0.04261 0.04938 0.05356 0.05672 Alpha virt. eigenvalues -- 0.06872 0.07182 0.07508 0.08870 0.09004 Alpha virt. eigenvalues -- 0.09893 0.10218 0.10449 0.10899 0.12176 Alpha virt. eigenvalues -- 0.12252 0.12926 0.13105 0.13632 0.14207 Alpha virt. eigenvalues -- 0.14395 0.14942 0.15258 0.16145 0.17427 Alpha virt. eigenvalues -- 0.17578 0.18214 0.19569 0.20326 0.20782 Alpha virt. eigenvalues -- 0.21181 0.21934 0.22972 0.23773 0.24731 Alpha virt. eigenvalues -- 0.25466 0.26352 0.27773 0.28763 0.29157 Alpha virt. eigenvalues -- 0.29823 0.30383 0.31737 0.33198 0.34114 Alpha virt. eigenvalues -- 0.34234 0.34838 0.35667 0.36660 0.38197 Alpha virt. eigenvalues -- 0.38775 0.39367 0.41722 0.42014 0.43350 Alpha virt. eigenvalues -- 0.44563 0.46487 0.46952 0.47248 0.48660 Alpha virt. eigenvalues -- 0.52117 0.53075 0.53796 0.54426 0.55812 Alpha virt. eigenvalues -- 0.56755 0.57606 0.59146 0.60159 0.61167 Alpha virt. eigenvalues -- 0.62007 0.62497 0.63760 0.64070 0.65529 Alpha virt. eigenvalues -- 0.66374 0.67397 0.67790 0.70188 0.71181 Alpha virt. eigenvalues -- 0.71520 0.72947 0.73689 0.74219 0.74961 Alpha virt. eigenvalues -- 0.75101 0.75319 0.77358 0.78791 0.81018 Alpha virt. eigenvalues -- 0.82270 0.84561 0.87343 0.89118 0.90696 Alpha virt. eigenvalues -- 0.91415 0.93597 0.95333 0.96969 1.01126 Alpha virt. eigenvalues -- 1.02380 1.04617 1.05663 1.07080 1.09976 Alpha virt. eigenvalues -- 1.12121 1.14541 1.17294 1.18959 1.20855 Alpha virt. eigenvalues -- 1.23281 1.23699 1.25506 1.27681 1.29213 Alpha virt. eigenvalues -- 1.30105 1.31267 1.31615 1.34058 1.38585 Alpha virt. eigenvalues -- 1.38812 1.39739 1.39986 1.41717 1.45646 Alpha virt. eigenvalues -- 1.47287 1.48621 1.49195 1.50197 1.52304 Alpha virt. eigenvalues -- 1.58020 1.66689 1.67300 1.69511 1.70818 Alpha virt. eigenvalues -- 1.72919 1.76207 1.79950 1.81847 1.83309 Alpha virt. eigenvalues -- 1.84406 1.85610 1.86218 1.88293 1.89862 Alpha virt. eigenvalues -- 1.92623 1.94806 1.96159 1.99025 2.01770 Alpha virt. eigenvalues -- 2.04176 2.07655 2.09458 2.13599 2.14738 Alpha virt. eigenvalues -- 2.16262 2.17672 2.21135 2.22216 2.23666 Alpha virt. eigenvalues -- 2.25187 2.26065 2.26532 2.28143 2.30160 Alpha virt. eigenvalues -- 2.32133 2.32963 2.35859 2.36257 2.37939 Alpha virt. eigenvalues -- 2.40348 2.41698 2.44619 2.45004 2.46781 Alpha virt. eigenvalues -- 2.52263 2.55803 2.56830 2.61390 2.64106 Alpha virt. eigenvalues -- 2.72540 2.74236 2.74738 2.76997 2.78313 Alpha virt. eigenvalues -- 2.80612 2.81592 2.82774 2.83696 2.85137 Alpha virt. eigenvalues -- 2.86573 2.89627 2.91940 2.99944 3.02759 Alpha virt. eigenvalues -- 3.11926 3.20017 3.21993 3.23072 3.25821 Alpha virt. eigenvalues -- 3.27570 3.28623 3.31992 3.34371 3.38628 Alpha virt. eigenvalues -- 3.38798 3.41029 3.44297 3.45026 3.45814 Alpha virt. eigenvalues -- 3.49127 3.51565 3.53061 3.55030 3.55886 Alpha virt. eigenvalues -- 3.56954 3.59742 3.61077 3.62670 3.63837 Alpha virt. eigenvalues -- 3.64856 3.66595 3.68770 3.74364 3.75852 Alpha virt. eigenvalues -- 3.79431 3.81487 3.86291 3.89831 3.92633 Alpha virt. eigenvalues -- 4.18867 4.19500 4.21226 4.22510 4.23448 Alpha virt. eigenvalues -- 4.27897 4.31342 4.39649 4.41804 4.42423 Alpha virt. eigenvalues -- 4.46285 5.98013 6.39846 6.43015 6.48870 Alpha virt. eigenvalues -- 9.10148 9.10414 9.22901 9.28032 9.46734 Alpha virt. eigenvalues -- 11.54147 11.68307 11.73869 23.84953 23.89965 Alpha virt. eigenvalues -- 23.96671 23.99103 24.01630 24.05148 66.89882 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566197 0.297944 0.093059 -0.119429 0.138725 -0.027203 2 Si 0.297944 11.495780 0.258832 -0.067590 -0.129780 -0.003146 3 C 0.093059 0.258832 5.710042 0.046738 -0.023577 0.011722 4 C -0.119429 -0.067590 0.046738 5.392803 0.109999 -0.037380 5 C 0.138725 -0.129780 -0.023577 0.109999 5.464644 0.412102 6 H -0.027203 -0.003146 0.011722 -0.037380 0.412102 0.606347 7 H -0.058434 0.025260 -0.015557 -0.032872 0.417665 -0.039812 8 H -0.000762 0.023606 -0.075771 0.468378 -0.076210 -0.008182 9 H 0.013379 0.002290 -0.018092 0.386626 -0.027515 -0.000991 10 H -0.010186 -0.016242 0.392775 -0.040107 0.015381 -0.000184 11 H -0.005384 -0.024035 0.394685 -0.029431 0.016642 -0.000180 12 F 0.034490 0.308728 0.027428 -0.020959 -0.021114 -0.000085 13 C -0.042621 0.286816 -0.027572 0.029866 -0.033944 -0.001343 14 C -0.020153 -0.042841 -0.017488 0.021639 0.033433 0.000580 15 H -0.002744 0.006215 -0.002698 -0.001624 -0.000385 0.000026 16 H 0.001365 -0.002504 0.000483 0.001033 -0.000624 -0.000002 17 H -0.002163 0.006876 0.000670 -0.004403 0.000579 0.000003 18 H -0.008974 -0.022475 -0.000577 -0.000527 0.000967 -0.000000 19 H 0.001399 -0.008583 -0.013235 -0.000726 -0.000770 0.000011 20 H 0.390885 -0.045958 -0.003146 0.014592 0.005622 -0.001845 21 H 0.397820 0.019191 -0.016316 0.021411 -0.085733 -0.011237 7 8 9 10 11 12 1 C -0.058434 -0.000762 0.013379 -0.010186 -0.005384 0.034490 2 Si 0.025260 0.023606 0.002290 -0.016242 -0.024035 0.308728 3 C -0.015557 -0.075771 -0.018092 0.392775 0.394685 0.027428 4 C -0.032872 0.468378 0.386626 -0.040107 -0.029431 -0.020959 5 C 0.417665 -0.076210 -0.027515 0.015381 0.016642 -0.021114 6 H -0.039812 -0.008182 -0.000991 -0.000184 -0.000180 -0.000085 7 H 0.592616 0.007950 -0.008210 0.000921 -0.000212 -0.000997 8 H 0.007950 0.600074 -0.039766 0.007411 -0.010796 -0.000141 9 H -0.008210 -0.039766 0.604862 -0.011750 -0.000571 -0.000025 10 H 0.000921 0.007411 -0.011750 0.561296 -0.030087 -0.002444 11 H -0.000212 -0.010796 -0.000571 -0.030087 0.572565 0.000765 12 F -0.000997 -0.000141 -0.000025 -0.002444 0.000765 9.230730 13 C -0.000002 -0.000998 -0.000655 -0.003030 0.007425 -0.063549 14 C -0.000437 -0.000191 -0.000073 0.003406 -0.006493 0.014813 15 H 0.000005 -0.000041 -0.000001 -0.000029 0.000121 -0.000050 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000145 0.000031 -0.000001 0.000894 -0.000049 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000407 19 H 0.000005 0.000038 -0.000004 0.000087 0.000715 0.000997 20 H -0.009025 -0.000134 -0.000195 -0.000028 0.000028 -0.001217 21 H 0.007827 0.000595 -0.000095 -0.000172 -0.000106 0.000800 13 14 15 16 17 18 1 C -0.042621 -0.020153 -0.002744 0.001365 -0.002163 -0.008974 2 Si 0.286816 -0.042841 0.006215 -0.002504 0.006876 -0.022475 3 C -0.027572 -0.017488 -0.002698 0.000483 0.000670 -0.000577 4 C 0.029866 0.021639 -0.001624 0.001033 -0.004403 -0.000527 5 C -0.033944 0.033433 -0.000385 -0.000624 0.000579 0.000967 6 H -0.001343 0.000580 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000002 -0.000437 0.000005 0.000000 0.000007 0.000010 8 H -0.000998 -0.000191 -0.000041 -0.000009 0.000145 0.000008 9 H -0.000655 -0.000073 -0.000001 -0.000001 0.000031 0.000008 10 H -0.003030 0.003406 -0.000029 0.000002 -0.000001 -0.000050 11 H 0.007425 -0.006493 0.000121 -0.000100 0.000894 -0.000055 12 F -0.063549 0.014813 -0.000050 -0.000153 -0.000049 -0.000407 13 C 5.910625 -0.212678 -0.056674 -0.007671 -0.063577 0.408244 14 C -0.212678 5.461019 0.427221 0.384259 0.430016 -0.038183 15 H -0.056674 0.427221 0.575858 -0.031857 -0.034885 -0.005466 16 H -0.007671 0.384259 -0.031857 0.579849 -0.030426 -0.007439 17 H -0.063577 0.430016 -0.034885 -0.030426 0.573091 0.007691 18 H 0.408244 -0.038183 -0.005466 -0.007439 0.007691 0.572481 19 H 0.393479 -0.035130 0.007502 -0.008162 -0.004804 -0.031822 20 H -0.000895 0.004154 -0.000062 -0.000002 -0.000018 0.000080 21 H 0.006240 -0.009077 0.002298 -0.000079 0.000157 0.000773 19 20 21 1 C 0.001399 0.390885 0.397820 2 Si -0.008583 -0.045958 0.019191 3 C -0.013235 -0.003146 -0.016316 4 C -0.000726 0.014592 0.021411 5 C -0.000770 0.005622 -0.085733 6 H 0.000011 -0.001845 -0.011237 7 H 0.000005 -0.009025 0.007827 8 H 0.000038 -0.000134 0.000595 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000715 0.000028 -0.000106 12 F 0.000997 -0.001217 0.000800 13 C 0.393479 -0.000895 0.006240 14 C -0.035130 0.004154 -0.009077 15 H 0.007502 -0.000062 0.002298 16 H -0.008162 -0.000002 -0.000079 17 H -0.004804 -0.000018 0.000157 18 H -0.031822 0.000080 0.000773 19 H 0.570902 -0.000090 -0.000058 20 H -0.000090 0.559638 -0.031329 21 H -0.000058 -0.031329 0.580748 Mulliken charges: 1 1 C -0.637212 2 Si 1.631616 3 C -0.722406 4 C -0.138036 5 C -0.216108 6 H 0.100800 7 H 0.113291 8 H 0.104795 9 H 0.100747 10 H 0.133031 11 H 0.113610 12 F -0.507561 13 C -0.527486 14 C -0.397798 15 H 0.117271 16 H 0.122038 17 H 0.120163 18 H 0.125713 19 H 0.128247 20 H 0.118943 21 H 0.116341 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401928 2 Si 1.631616 3 C -0.475765 4 C 0.067506 5 C -0.002018 12 F -0.507561 13 C -0.273525 14 C -0.038325 APT charges: 1 1 C -0.291448 2 Si 1.589984 3 C -0.290772 4 C 0.115970 5 C 0.116807 6 H -0.057611 7 H -0.039623 8 H -0.043239 9 H -0.053923 10 H -0.016270 11 H -0.003309 12 F -0.713610 13 C -0.273350 14 C 0.085186 15 H -0.015023 16 H -0.033086 17 H -0.014149 18 H -0.021490 19 H -0.022368 20 H -0.010573 21 H -0.008104 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310126 2 Si 1.589984 3 C -0.310351 4 C 0.018808 5 C 0.019574 12 F -0.713610 13 C -0.317208 14 C 0.022929 Electronic spatial extent (au): = 1261.1743 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1615 Y= -1.8894 Z= 0.2243 Tot= 1.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2445 YY= -63.3096 ZZ= -57.1669 XY= 0.9013 XZ= -0.2041 YZ= 0.5675 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6625 YY= -4.4026 ZZ= 1.7401 XY= 0.9013 XZ= -0.2041 YZ= 0.5675 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6108 YYY= 2.5990 ZZZ= -1.9492 XYY= 1.7705 XXY= 7.1253 XXZ= -1.5224 XZZ= -2.3620 YZZ= 6.5588 YYZ= 1.9581 XYZ= -0.9511 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2849 YYYY= -477.0497 ZZZZ= -333.1879 XXXY= -3.2226 XXXZ= -3.5121 YYYX= -1.4267 YYYZ= 0.1800 ZZZX= 1.0263 ZZZY= -3.3324 XXYY= -232.5193 XXZZ= -211.0169 YYZZ= -123.8039 XXYZ= -2.6645 YYXZ= 1.1467 ZZXY= -1.2737 N-N= 4.865795487868D+02 E-N=-2.449462167628D+03 KE= 6.240373873365D+02 Exact polarizability: 102.749 -1.183 85.434 0.187 0.927 86.926 Approx polarizability: 131.163 -1.749 123.897 -0.002 -0.144 124.113 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 -0.000008026 -0.000011347 0.000030213 2 14 0.000000113 -0.000006108 0.000056650 3 6 0.000020496 -0.000018331 0.000086577 4 6 -0.000042053 0.000071894 0.000034900 5 6 -0.000081478 0.000003893 -0.000013567 6 1 0.000038688 0.000037608 -0.000006576 7 1 0.000049311 -0.000027537 0.000024042 8 1 0.000048909 -0.000024094 -0.000025191 9 1 -0.000014952 -0.000053500 -0.000000668 10 1 -0.000037490 -0.000018543 -0.000055922 11 1 0.000025268 0.000046215 -0.000052324 12 9 0.000000981 0.000001988 -0.000005414 13 6 0.000023005 0.000028918 0.000315039 14 6 0.000052445 0.000076653 0.000937365 15 1 0.000660462 0.000405380 -0.000110138 16 1 -0.000008079 -0.000114470 -0.001117300 17 1 -0.000722806 -0.000398517 -0.000056112 18 1 0.000018686 0.000079269 -0.000006373 19 1 -0.000023274 -0.000079422 0.000010934 20 1 0.000015866 0.000014077 -0.000019432 21 1 -0.000016071 -0.000014029 -0.000026702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117300 RMS 0.000239496 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 486.5136009208 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= 2.33D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000023 -0.000046 -0.000001 Rot= 1.000000 0.000008 -0.000001 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) = -626.034403094 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 0.62968065D+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= 6.64D+01 1.75D+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= 4.47D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.05D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.64D-07 5.14D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-13 5.41D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.24D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.82 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 -- -66.10971 -24.64786 -10.17293 -10.17149 -10.17068 Alpha occ. eigenvalues -- -10.16101 -10.15295 -10.15269 -5.27967 -3.64047 Alpha occ. eigenvalues -- -3.63695 -3.63627 -1.16479 -0.80753 -0.76296 Alpha occ. eigenvalues -- -0.71187 -0.65106 -0.62396 -0.56906 -0.51312 Alpha occ. eigenvalues -- -0.47200 -0.46859 -0.45090 -0.43862 -0.43118 Alpha occ. eigenvalues -- -0.42215 -0.41138 -0.37848 -0.37620 -0.36790 Alpha occ. eigenvalues -- -0.35927 -0.35482 -0.34059 -0.32968 -0.28901 Alpha occ. eigenvalues -- -0.28352 Alpha virt. eigenvalues -- -0.00845 0.00784 0.01407 0.01731 0.02546 Alpha virt. eigenvalues -- 0.03850 0.04254 0.04936 0.05356 0.05660 Alpha virt. eigenvalues -- 0.06868 0.07176 0.07504 0.08863 0.09004 Alpha virt. eigenvalues -- 0.09885 0.10214 0.10439 0.10894 0.12167 Alpha virt. eigenvalues -- 0.12234 0.12919 0.13098 0.13624 0.14206 Alpha virt. eigenvalues -- 0.14381 0.14901 0.15247 0.16139 0.17403 Alpha virt. eigenvalues -- 0.17596 0.18210 0.19527 0.20305 0.20770 Alpha virt. eigenvalues -- 0.21179 0.21908 0.22977 0.23743 0.24734 Alpha virt. eigenvalues -- 0.25436 0.26309 0.27773 0.28756 0.29135 Alpha virt. eigenvalues -- 0.29812 0.30339 0.31744 0.33197 0.34113 Alpha virt. eigenvalues -- 0.34223 0.34786 0.35652 0.36654 0.38193 Alpha virt. eigenvalues -- 0.38773 0.39358 0.41753 0.42021 0.43341 Alpha virt. eigenvalues -- 0.44562 0.46479 0.46936 0.47231 0.48654 Alpha virt. eigenvalues -- 0.52099 0.53034 0.53791 0.54470 0.55797 Alpha virt. eigenvalues -- 0.56758 0.57576 0.59132 0.60144 0.61168 Alpha virt. eigenvalues -- 0.62013 0.62484 0.63744 0.64054 0.65529 Alpha virt. eigenvalues -- 0.66298 0.67377 0.67773 0.70140 0.70995 Alpha virt. eigenvalues -- 0.71410 0.72962 0.73686 0.74179 0.74932 Alpha virt. eigenvalues -- 0.75046 0.75187 0.77330 0.78783 0.80995 Alpha virt. eigenvalues -- 0.82261 0.84546 0.87336 0.89122 0.90699 Alpha virt. eigenvalues -- 0.91376 0.93563 0.95339 0.96932 1.01126 Alpha virt. eigenvalues -- 1.02400 1.04556 1.05714 1.07065 1.09963 Alpha virt. eigenvalues -- 1.12103 1.14538 1.17285 1.18956 1.20837 Alpha virt. eigenvalues -- 1.23257 1.23748 1.25507 1.27672 1.29239 Alpha virt. eigenvalues -- 1.30112 1.31253 1.31612 1.34080 1.38577 Alpha virt. eigenvalues -- 1.38829 1.39749 1.39974 1.41714 1.45622 Alpha virt. eigenvalues -- 1.47315 1.48571 1.49180 1.50192 1.52294 Alpha virt. eigenvalues -- 1.57989 1.66659 1.67207 1.69494 1.70818 Alpha virt. eigenvalues -- 1.72894 1.76148 1.79819 1.81702 1.83157 Alpha virt. eigenvalues -- 1.84299 1.85608 1.86165 1.88235 1.89786 Alpha virt. eigenvalues -- 1.92572 1.94731 1.96195 1.98995 2.01745 Alpha virt. eigenvalues -- 2.04172 2.07524 2.09273 2.13497 2.14707 Alpha virt. eigenvalues -- 2.16112 2.17678 2.20990 2.22013 2.23486 Alpha virt. eigenvalues -- 2.25082 2.25885 2.26449 2.28054 2.29940 Alpha virt. eigenvalues -- 2.32019 2.32911 2.35501 2.36169 2.37955 Alpha virt. eigenvalues -- 2.39947 2.41403 2.44368 2.44828 2.46897 Alpha virt. eigenvalues -- 2.51948 2.55639 2.56651 2.61240 2.64106 Alpha virt. eigenvalues -- 2.72543 2.74221 2.74751 2.77007 2.78348 Alpha virt. eigenvalues -- 2.80583 2.81561 2.82754 2.83638 2.85106 Alpha virt. eigenvalues -- 2.86551 2.89577 2.91767 2.99899 3.02762 Alpha virt. eigenvalues -- 3.11875 3.19930 3.22009 3.23077 3.25831 Alpha virt. eigenvalues -- 3.27600 3.28626 3.32051 3.34220 3.38601 Alpha virt. eigenvalues -- 3.38835 3.41044 3.44245 3.45018 3.45910 Alpha virt. eigenvalues -- 3.49129 3.51558 3.53059 3.55003 3.55970 Alpha virt. eigenvalues -- 3.57008 3.59731 3.61041 3.62682 3.63803 Alpha virt. eigenvalues -- 3.64896 3.66628 3.68782 3.74367 3.75929 Alpha virt. eigenvalues -- 3.79418 3.81480 3.86298 3.89852 3.92592 Alpha virt. eigenvalues -- 4.18144 4.19329 4.21086 4.22570 4.23413 Alpha virt. eigenvalues -- 4.27547 4.30531 4.39463 4.41559 4.42176 Alpha virt. eigenvalues -- 4.46297 5.98006 6.39843 6.43013 6.48865 Alpha virt. eigenvalues -- 9.10145 9.10410 9.22896 9.28025 9.46730 Alpha virt. eigenvalues -- 11.54146 11.68295 11.73865 23.84582 23.89977 Alpha virt. eigenvalues -- 23.96374 23.98780 24.01637 24.04766 66.89877 Alpha virt. eigenvalues -- 141.47699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567111 0.297972 0.092769 -0.118536 0.136853 -0.027150 2 Si 0.297972 11.496681 0.258254 -0.066755 -0.130427 -0.003171 3 C 0.092769 0.258254 5.713139 0.041180 -0.020879 0.011708 4 C -0.118536 -0.066755 0.041180 5.407630 0.102377 -0.037482 5 C 0.136853 -0.130427 -0.020879 0.102377 5.474211 0.411950 6 H -0.027150 -0.003171 0.011708 -0.037482 0.411950 0.606071 7 H -0.058660 0.025471 -0.015559 -0.033345 0.417447 -0.039710 8 H -0.000639 0.024010 -0.076771 0.469028 -0.077498 -0.008165 9 H 0.013305 0.002232 -0.017979 0.385734 -0.027297 -0.000988 10 H -0.010129 -0.016151 0.392369 -0.039803 0.015141 -0.000184 11 H -0.005425 -0.024216 0.395121 -0.029709 0.016833 -0.000179 12 F 0.034435 0.308716 0.027578 -0.021148 -0.021016 -0.000085 13 C -0.042468 0.287103 -0.027893 0.030491 -0.034493 -0.001339 14 C -0.020071 -0.043597 -0.017477 0.021563 0.033695 0.000584 15 H -0.002727 0.006701 -0.002692 -0.001695 -0.000426 0.000027 16 H 0.001408 -0.002524 0.000424 0.001067 -0.000647 -0.000002 17 H -0.002154 0.006448 0.000560 -0.004296 0.000605 0.000003 18 H -0.008931 -0.022828 -0.000549 -0.000539 0.000987 -0.000000 19 H 0.001370 -0.008201 -0.013266 -0.000759 -0.000764 0.000010 20 H 0.391011 -0.046074 -0.003209 0.014774 0.005462 -0.001845 21 H 0.397473 0.019692 -0.016273 0.021236 -0.085837 -0.011229 7 8 9 10 11 12 1 C -0.058660 -0.000639 0.013305 -0.010129 -0.005425 0.034435 2 Si 0.025471 0.024010 0.002232 -0.016151 -0.024216 0.308716 3 C -0.015559 -0.076771 -0.017979 0.392369 0.395121 0.027578 4 C -0.033345 0.469028 0.385734 -0.039803 -0.029709 -0.021148 5 C 0.417447 -0.077498 -0.027297 0.015141 0.016833 -0.021016 6 H -0.039710 -0.008165 -0.000988 -0.000184 -0.000179 -0.000085 7 H 0.592994 0.007929 -0.008203 0.000942 -0.000212 -0.000991 8 H 0.007929 0.600585 -0.039492 0.007384 -0.010784 -0.000140 9 H -0.008203 -0.039492 0.604768 -0.011750 -0.000567 -0.000025 10 H 0.000942 0.007384 -0.011750 0.561457 -0.030172 -0.002440 11 H -0.000212 -0.010784 -0.000567 -0.030172 0.572282 0.000760 12 F -0.000991 -0.000140 -0.000025 -0.002440 0.000760 9.230702 13 C -0.000019 -0.000940 -0.000660 -0.003001 0.007278 -0.063545 14 C -0.000448 -0.000283 -0.000057 0.003380 -0.006260 0.014825 15 H 0.000005 -0.000042 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000146 0.000031 -0.000000 0.000874 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000399 19 H 0.000005 0.000038 -0.000003 0.000087 0.000717 0.000986 20 H -0.009012 -0.000131 -0.000196 -0.000027 0.000027 -0.001222 21 H 0.007811 0.000616 -0.000094 -0.000172 -0.000105 0.000803 13 14 15 16 17 18 1 C -0.042468 -0.020071 -0.002727 0.001408 -0.002154 -0.008931 2 Si 0.287103 -0.043597 0.006701 -0.002524 0.006448 -0.022828 3 C -0.027893 -0.017477 -0.002692 0.000424 0.000560 -0.000549 4 C 0.030491 0.021563 -0.001695 0.001067 -0.004296 -0.000539 5 C -0.034493 0.033695 -0.000426 -0.000647 0.000605 0.000987 6 H -0.001339 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000019 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.000940 -0.000283 -0.000042 -0.000009 0.000146 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003001 0.003380 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007278 -0.006260 0.000119 -0.000101 0.000874 -0.000055 12 F -0.063545 0.014825 -0.000052 -0.000153 -0.000047 -0.000399 13 C 5.910456 -0.212433 -0.056911 -0.007565 -0.063255 0.408195 14 C -0.212433 5.460901 0.426768 0.384207 0.430506 -0.037747 15 H -0.056911 0.426768 0.575470 -0.031037 -0.034845 -0.005477 16 H -0.007565 0.384207 -0.031037 0.579874 -0.031273 -0.007508 17 H -0.063255 0.430506 -0.034845 -0.031273 0.573360 0.007673 18 H 0.408195 -0.037747 -0.005477 -0.007508 0.007673 0.572316 19 H 0.393500 -0.035540 0.007519 -0.008098 -0.004789 -0.031819 20 H -0.000884 0.004179 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006303 -0.009353 0.002338 -0.000077 0.000161 0.000774 19 20 21 1 C 0.001370 0.391011 0.397473 2 Si -0.008201 -0.046074 0.019692 3 C -0.013266 -0.003209 -0.016273 4 C -0.000759 0.014774 0.021236 5 C -0.000764 0.005462 -0.085837 6 H 0.000010 -0.001845 -0.011229 7 H 0.000005 -0.009012 0.007811 8 H 0.000038 -0.000131 0.000616 9 H -0.000003 -0.000196 -0.000094 10 H 0.000087 -0.000027 -0.000172 11 H 0.000717 0.000027 -0.000105 12 F 0.000986 -0.001222 0.000803 13 C 0.393500 -0.000884 0.006303 14 C -0.035540 0.004179 -0.009353 15 H 0.007519 -0.000064 0.002338 16 H -0.008098 -0.000002 -0.000077 17 H -0.004789 -0.000017 0.000161 18 H -0.031819 0.000080 0.000774 19 H 0.571033 -0.000090 -0.000057 20 H -0.000090 0.559450 -0.031297 21 H -0.000057 -0.031297 0.580925 Mulliken charges: 1 1 C -0.636818 2 Si 1.630663 3 C -0.720555 4 C -0.141014 5 C -0.216280 6 H 0.101176 7 H 0.113537 8 H 0.105151 9 H 0.101237 10 H 0.133145 11 H 0.113774 12 F -0.507542 13 C -0.527921 14 C -0.397341 15 H 0.117052 16 H 0.122015 17 H 0.120303 18 H 0.125854 19 H 0.128121 20 H 0.119086 21 H 0.116359 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401373 2 Si 1.630663 3 C -0.473636 4 C 0.065373 5 C -0.001567 12 F -0.507542 13 C -0.273945 14 C -0.037972 APT charges: 1 1 C -0.291426 2 Si 1.589892 3 C -0.291220 4 C 0.119381 5 C 0.117580 6 H -0.057518 7 H -0.040776 8 H -0.045379 9 H -0.054660 10 H -0.016520 11 H -0.002933 12 F -0.713523 13 C -0.273301 14 C 0.084918 15 H -0.014309 16 H -0.033065 17 H -0.014628 18 H -0.021394 19 H -0.022396 20 H -0.010391 21 H -0.008334 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310151 2 Si 1.589892 3 C -0.310672 4 C 0.019342 5 C 0.019287 12 F -0.713523 13 C -0.317091 14 C 0.022916 Electronic spatial extent (au): = 1261.3768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1655 Y= -1.8847 Z= 0.2199 Tot= 1.9047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2602 YY= -63.3364 ZZ= -57.1693 XY= 0.9113 XZ= -0.1713 YZ= 0.5790 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6618 YY= -4.4144 ZZ= 1.7526 XY= 0.9113 XZ= -0.1713 YZ= 0.5790 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7231 YYY= 2.6770 ZZZ= -1.9499 XYY= 1.6913 XXY= 7.1252 XXZ= -1.6376 XZZ= -2.3640 YZZ= 6.5807 YYZ= 1.9449 XYZ= -1.0279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6984 YYYY= -477.4611 ZZZZ= -333.1669 XXXY= -3.1303 XXXZ= -3.0772 YYYX= -1.2453 YYYZ= 0.2000 ZZZX= 1.0331 ZZZY= -3.3514 XXYY= -232.6367 XXZZ= -211.1144 YYZZ= -123.8937 XXYZ= -2.4375 YYXZ= 1.3002 ZZXY= -1.2957 N-N= 4.865136009208D+02 E-N=-2.449312775386D+03 KE= 6.240170792115D+02 Exact polarizability: 102.859 -1.128 85.632 0.175 0.928 86.963 Approx polarizability: 131.320 -1.626 124.231 -0.021 -0.166 124.186 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 -0.000233492 -0.000508800 0.000231071 2 14 -0.000029844 0.000019905 0.000011027 3 6 0.000439233 0.000629220 -0.000067056 4 6 -0.000581350 -0.004654531 0.000209325 5 6 0.001549070 0.002169783 -0.000425730 6 1 -0.000097984 0.000176581 -0.000175628 7 1 -0.001478194 -0.002382772 0.000614691 8 1 0.001958908 0.004559395 -0.001141019 9 1 -0.001358262 0.000127369 0.000907609 10 1 -0.000273213 -0.000431474 0.000329057 11 1 -0.000158210 -0.000211344 -0.000240424 12 9 0.000001358 -0.000012105 0.000003787 13 6 0.000044192 -0.000039898 -0.000004574 14 6 -0.000027642 0.000172732 -0.000037490 15 1 0.000085903 -0.000072333 0.000166435 16 1 -0.000125402 -0.000017613 0.000001555 17 1 0.000067902 -0.000084041 -0.000136890 18 1 -0.000018078 0.000024390 0.000038944 19 1 -0.000018042 0.000016679 -0.000033179 20 1 0.000021524 0.000037549 0.000051379 21 1 0.000231622 0.000481308 -0.000302891 ------------------------------------------------------------------- Cartesian Forces: Max 0.004654531 RMS 0.001040649 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 486.6452875343 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= 2.35D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000023 0.000046 0.000001 Rot= 1.000000 -0.000008 0.000001 -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) = -626.034401381 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 0.62895667D+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= 6.62D+01 1.74D+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= 4.44D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.56D-07 5.01D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.74D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.00D-13 5.11D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.59 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 -- -66.10958 -24.64778 -10.17082 -10.17055 -10.17021 Alpha occ. eigenvalues -- -10.16098 -10.15262 -10.15242 -5.27954 -3.64035 Alpha occ. eigenvalues -- -3.63682 -3.63615 -1.16472 -0.80788 -0.76288 Alpha occ. eigenvalues -- -0.71211 -0.65144 -0.62391 -0.57102 -0.51301 Alpha occ. eigenvalues -- -0.47232 -0.46861 -0.45080 -0.43876 -0.43147 Alpha occ. eigenvalues -- -0.42216 -0.41168 -0.37839 -0.37631 -0.36833 Alpha occ. eigenvalues -- -0.35916 -0.35462 -0.34018 -0.33120 -0.28890 Alpha occ. eigenvalues -- -0.28342 Alpha virt. eigenvalues -- -0.00839 0.00797 0.01421 0.01740 0.02571 Alpha virt. eigenvalues -- 0.03860 0.04264 0.04942 0.05366 0.05675 Alpha virt. eigenvalues -- 0.06881 0.07186 0.07513 0.08874 0.09009 Alpha virt. eigenvalues -- 0.09898 0.10231 0.10453 0.10902 0.12194 Alpha virt. eigenvalues -- 0.12266 0.12931 0.13113 0.13635 0.14213 Alpha virt. eigenvalues -- 0.14401 0.14980 0.15263 0.16152 0.17443 Alpha virt. eigenvalues -- 0.17597 0.18220 0.19603 0.20364 0.20787 Alpha virt. eigenvalues -- 0.21186 0.21923 0.22982 0.23788 0.24742 Alpha virt. eigenvalues -- 0.25490 0.26400 0.27782 0.28775 0.29184 Alpha virt. eigenvalues -- 0.29834 0.30417 0.31738 0.33213 0.34114 Alpha virt. eigenvalues -- 0.34253 0.34855 0.35679 0.36665 0.38201 Alpha virt. eigenvalues -- 0.38779 0.39373 0.41712 0.42025 0.43333 Alpha virt. eigenvalues -- 0.44572 0.46492 0.46966 0.47252 0.48669 Alpha virt. eigenvalues -- 0.52138 0.53045 0.53813 0.54476 0.55808 Alpha virt. eigenvalues -- 0.56761 0.57629 0.59140 0.60177 0.61166 Alpha virt. eigenvalues -- 0.62017 0.62505 0.63786 0.64086 0.65557 Alpha virt. eigenvalues -- 0.66445 0.67413 0.67782 0.70222 0.71317 Alpha virt. eigenvalues -- 0.71682 0.72967 0.73702 0.74248 0.74985 Alpha virt. eigenvalues -- 0.75160 0.75447 0.77377 0.78802 0.81047 Alpha virt. eigenvalues -- 0.82273 0.84572 0.87353 0.89128 0.90711 Alpha virt. eigenvalues -- 0.91411 0.93622 0.95353 0.96982 1.01129 Alpha virt. eigenvalues -- 1.02390 1.04594 1.05724 1.07089 1.10002 Alpha virt. eigenvalues -- 1.12136 1.14534 1.17281 1.18961 1.20875 Alpha virt. eigenvalues -- 1.23253 1.23694 1.25510 1.27677 1.29216 Alpha virt. eigenvalues -- 1.30099 1.31263 1.31625 1.34026 1.38593 Alpha virt. eigenvalues -- 1.38839 1.39732 1.39997 1.41726 1.45657 Alpha virt. eigenvalues -- 1.47295 1.48585 1.49198 1.50205 1.52310 Alpha virt. eigenvalues -- 1.58071 1.66663 1.67424 1.69539 1.70896 Alpha virt. eigenvalues -- 1.72901 1.76274 1.80058 1.81966 1.83512 Alpha virt. eigenvalues -- 1.84505 1.85668 1.86322 1.88377 1.89941 Alpha virt. eigenvalues -- 1.92682 1.94770 1.96218 1.99023 2.01804 Alpha virt. eigenvalues -- 2.04255 2.07749 2.09632 2.13638 2.14818 Alpha virt. eigenvalues -- 2.16339 2.17675 2.21273 2.22393 2.23818 Alpha virt. eigenvalues -- 2.25328 2.26191 2.26683 2.28200 2.30436 Alpha virt. eigenvalues -- 2.32290 2.33148 2.36174 2.36279 2.37905 Alpha virt. eigenvalues -- 2.40703 2.42155 2.44663 2.45071 2.47036 Alpha virt. eigenvalues -- 2.52564 2.55996 2.57076 2.61482 2.64140 Alpha virt. eigenvalues -- 2.72547 2.74242 2.74773 2.77044 2.78277 Alpha virt. eigenvalues -- 2.80622 2.81608 2.82784 2.83694 2.85150 Alpha virt. eigenvalues -- 2.86595 2.89700 2.92035 3.00000 3.02732 Alpha virt. eigenvalues -- 3.11960 3.20069 3.21959 3.23078 3.25847 Alpha virt. eigenvalues -- 3.27532 3.28654 3.31980 3.34541 3.38622 Alpha virt. eigenvalues -- 3.38827 3.41041 3.44276 3.45025 3.45706 Alpha virt. eigenvalues -- 3.49122 3.51535 3.53061 3.55057 3.55767 Alpha virt. eigenvalues -- 3.56911 3.59739 3.61109 3.62654 3.63885 Alpha virt. eigenvalues -- 3.64824 3.66574 3.68725 3.74351 3.75765 Alpha virt. eigenvalues -- 3.79438 3.81493 3.86304 3.89802 3.92670 Alpha virt. eigenvalues -- 4.19266 4.19881 4.21450 4.22464 4.23427 Alpha virt. eigenvalues -- 4.28253 4.32135 4.39866 4.41979 4.42843 Alpha virt. eigenvalues -- 4.46295 5.98020 6.39849 6.43019 6.48875 Alpha virt. eigenvalues -- 9.10153 9.10418 9.22907 9.28038 9.46738 Alpha virt. eigenvalues -- 11.54146 11.68312 11.73873 23.85309 23.89951 Alpha virt. eigenvalues -- 23.96930 23.99452 24.01638 24.05590 66.89887 Alpha virt. eigenvalues -- 141.47714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564397 0.298081 0.093397 -0.120738 0.141584 -0.027283 2 Si 0.298081 11.495987 0.259021 -0.067665 -0.130316 -0.003132 3 C 0.093397 0.259021 5.707268 0.051493 -0.025930 0.011762 4 C -0.120738 -0.067665 0.051493 5.378219 0.117681 -0.037298 5 C 0.141584 -0.130316 -0.025930 0.117681 5.454703 0.412339 6 H -0.027283 -0.003132 0.011762 -0.037298 0.412339 0.606641 7 H -0.058228 0.025159 -0.015555 -0.032497 0.417968 -0.040003 8 H -0.000926 0.023247 -0.074872 0.467722 -0.074748 -0.008203 9 H 0.013443 0.002161 -0.018020 0.387498 -0.027627 -0.000993 10 H -0.010123 -0.016232 0.392953 -0.040290 0.015502 -0.000182 11 H -0.005398 -0.024334 0.394633 -0.029027 0.016556 -0.000181 12 F 0.034463 0.308710 0.027366 -0.020851 -0.021167 -0.000085 13 C -0.043091 0.287700 -0.027512 0.029453 -0.033722 -0.001347 14 C -0.020021 -0.043270 -0.017527 0.021500 0.033736 0.000583 15 H -0.002739 0.006700 -0.002708 -0.001657 -0.000433 0.000027 16 H 0.001405 -0.002540 0.000441 0.001048 -0.000638 -0.000002 17 H -0.002152 0.006476 0.000533 -0.004269 0.000594 0.000003 18 H -0.008919 -0.022798 -0.000575 -0.000507 0.000954 -0.000000 19 H 0.001398 -0.008330 -0.013273 -0.000711 -0.000784 0.000011 20 H 0.390931 -0.045994 -0.003152 0.014527 0.005686 -0.001845 21 H 0.397701 0.019403 -0.016248 0.021442 -0.085809 -0.011245 7 8 9 10 11 12 1 C -0.058228 -0.000926 0.013443 -0.010123 -0.005398 0.034463 2 Si 0.025159 0.023247 0.002161 -0.016232 -0.024334 0.308710 3 C -0.015555 -0.074872 -0.018020 0.392953 0.394633 0.027366 4 C -0.032497 0.467722 0.387498 -0.040290 -0.029027 -0.020851 5 C 0.417968 -0.074748 -0.027627 0.015502 0.016556 -0.021167 6 H -0.040003 -0.008203 -0.000993 -0.000182 -0.000181 -0.000085 7 H 0.592245 0.007969 -0.008215 0.000902 -0.000211 -0.000997 8 H 0.007969 0.599598 -0.040142 0.007442 -0.010799 -0.000141 9 H -0.008215 -0.040142 0.604998 -0.011753 -0.000577 -0.000025 10 H 0.000902 0.007442 -0.011753 0.561343 -0.030134 -0.002430 11 H -0.000211 -0.010799 -0.000577 -0.030134 0.572679 0.000765 12 F -0.000997 -0.000141 -0.000025 -0.002430 0.000765 9.230757 13 C 0.000023 -0.001032 -0.000660 -0.003042 0.007394 -0.063581 14 C -0.000451 -0.000141 -0.000057 0.003410 -0.006328 0.014839 15 H 0.000005 -0.000039 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000144 0.000031 -0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000394 19 H 0.000005 0.000039 -0.000004 0.000088 0.000712 0.000988 20 H -0.009021 -0.000135 -0.000195 -0.000029 0.000029 -0.001221 21 H 0.007849 0.000578 -0.000096 -0.000172 -0.000108 0.000800 13 14 15 16 17 18 1 C -0.043091 -0.020021 -0.002739 0.001405 -0.002152 -0.008919 2 Si 0.287700 -0.043270 0.006700 -0.002540 0.006476 -0.022798 3 C -0.027512 -0.017527 -0.002708 0.000441 0.000533 -0.000575 4 C 0.029453 0.021500 -0.001657 0.001048 -0.004269 -0.000507 5 C -0.033722 0.033736 -0.000433 -0.000638 0.000594 0.000954 6 H -0.001347 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000023 -0.000451 0.000005 0.000000 0.000007 0.000010 8 H -0.001032 -0.000141 -0.000039 -0.000010 0.000144 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003042 0.003410 -0.000030 0.000002 -0.000000 -0.000050 11 H 0.007394 -0.006328 0.000118 -0.000100 0.000879 -0.000055 12 F -0.063581 0.014839 -0.000052 -0.000153 -0.000047 -0.000394 13 C 5.911088 -0.213576 -0.056977 -0.007583 -0.063276 0.408176 14 C -0.213576 5.462349 0.426716 0.384167 0.430390 -0.037773 15 H -0.056977 0.426716 0.575558 -0.031018 -0.034851 -0.005478 16 H -0.007583 0.384167 -0.031018 0.579853 -0.031265 -0.007510 17 H -0.063276 0.430390 -0.034851 -0.031265 0.573471 0.007673 18 H 0.408176 -0.037773 -0.005478 -0.007510 0.007673 0.572356 19 H 0.393517 -0.035499 0.007519 -0.008099 -0.004790 -0.031820 20 H -0.000908 0.004171 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006407 -0.009328 0.002336 -0.000078 0.000161 0.000772 19 20 21 1 C 0.001398 0.390931 0.397701 2 Si -0.008330 -0.045994 0.019403 3 C -0.013273 -0.003152 -0.016248 4 C -0.000711 0.014527 0.021442 5 C -0.000784 0.005686 -0.085809 6 H 0.000011 -0.001845 -0.011245 7 H 0.000005 -0.009021 0.007849 8 H 0.000039 -0.000135 0.000578 9 H -0.000004 -0.000195 -0.000096 10 H 0.000088 -0.000029 -0.000172 11 H 0.000712 0.000029 -0.000108 12 F 0.000988 -0.001221 0.000800 13 C 0.393517 -0.000908 0.006407 14 C -0.035499 0.004171 -0.009328 15 H 0.007519 -0.000063 0.002336 16 H -0.008099 -0.000002 -0.000078 17 H -0.004790 -0.000017 0.000161 18 H -0.031820 0.000080 0.000772 19 H 0.571068 -0.000090 -0.000058 20 H -0.000090 0.559704 -0.031305 21 H -0.000058 -0.031305 0.580922 Mulliken charges: 1 1 C -0.637183 2 Si 1.631968 3 C -0.723493 4 C -0.135073 5 C -0.216128 6 H 0.100435 7 H 0.113037 8 H 0.104439 9 H 0.100227 10 H 0.132825 11 H 0.113487 12 F -0.507544 13 C -0.527451 14 C -0.397889 15 H 0.117069 16 H 0.122080 17 H 0.120306 18 H 0.125844 19 H 0.128116 20 H 0.118850 21 H 0.116076 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402257 2 Si 1.631968 3 C -0.477181 4 C 0.069594 5 C -0.002655 12 F -0.507544 13 C -0.273491 14 C -0.038433 APT charges: 1 1 C -0.291439 2 Si 1.590193 3 C -0.290206 4 C 0.112650 5 C 0.116109 6 H -0.057774 7 H -0.038527 8 H -0.041177 9 H -0.053255 10 H -0.016124 11 H -0.003695 12 F -0.713715 13 C -0.273415 14 C 0.085487 15 H -0.014541 16 H -0.033205 17 H -0.014811 18 H -0.021455 19 H -0.022460 20 H -0.010696 21 H -0.007943 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310078 2 Si 1.590193 3 C -0.310025 4 C 0.018217 5 C 0.019808 12 F -0.713715 13 C -0.317329 14 C 0.022929 Electronic spatial extent (au): = 1260.9897 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1576 Y= -1.8948 Z= 0.2194 Tot= 1.9140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2240 YY= -63.2787 ZZ= -57.1669 XY= 0.8960 XZ= -0.1747 YZ= 0.5875 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6659 YY= -4.3889 ZZ= 1.7229 XY= 0.8960 XZ= -0.1747 YZ= 0.5875 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4992 YYY= 2.5051 ZZZ= -1.9566 XYY= 1.8239 XXY= 7.0917 XXZ= -1.6402 XZZ= -2.3276 YZZ= 6.5539 YYZ= 1.9118 XYZ= -1.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.7895 YYYY= -476.5981 ZZZZ= -333.1624 XXXY= -3.2184 XXXZ= -3.1022 YYYX= -1.5448 YYYZ= 0.2757 ZZZX= 0.9573 ZZZY= -3.3433 XXYY= -232.2915 XXZZ= -211.0366 YYZZ= -123.7476 XXYZ= -2.3819 YYXZ= 1.2324 ZZXY= -1.3138 N-N= 4.866452875343D+02 E-N=-2.449611364632D+03 KE= 6.240582607109D+02 Exact polarizability: 102.642 -1.229 85.250 0.248 0.982 86.878 Approx polarizability: 131.007 -1.855 123.584 0.109 -0.018 124.022 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 0.000235663 0.000509703 -0.000232158 2 14 0.000029295 -0.000020056 -0.000009034 3 6 -0.000440551 -0.000630585 0.000071411 4 6 0.000665245 0.004901059 -0.000258466 5 6 -0.001594893 -0.002244609 0.000443686 6 1 0.000098395 -0.000179043 0.000174323 7 1 0.001521256 0.002450640 -0.000631452 8 1 -0.002060277 -0.004795122 0.001197468 9 1 0.001376821 -0.000127232 -0.000921491 10 1 0.000275253 0.000437697 -0.000329344 11 1 0.000157564 0.000214586 0.000238710 12 9 -0.000001054 0.000012539 0.000001120 13 6 -0.000043994 0.000040114 0.000005681 14 6 0.000027355 -0.000172659 0.000035488 15 1 -0.000085673 0.000070285 -0.000168790 16 1 0.000125209 0.000017522 -0.000003740 17 1 -0.000067900 0.000085382 0.000133818 18 1 0.000018219 -0.000025904 -0.000036872 19 1 0.000017982 -0.000014800 0.000034920 20 1 -0.000021242 -0.000041546 -0.000049021 21 1 -0.000232674 -0.000487972 0.000303744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004901059 RMS 0.001087582 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 486.5191302662 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000061 0.000059 -0.000006 Rot= 1.000000 0.000001 0.000001 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) = -626.034402881 A.U. after 8 cycles NFock= 8 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 0.62988119D+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= 6.64D+01 1.77D+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= 4.46D+00 2.55D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.89D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.01D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.63D-07 5.13D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.81D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-13 5.17D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.20D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.82 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 -- -66.10969 -24.64782 -10.17179 -10.17096 -10.17083 Alpha occ. eigenvalues -- -10.16243 -10.15276 -10.15255 -5.27965 -3.64045 Alpha occ. eigenvalues -- -3.63693 -3.63626 -1.16475 -0.80771 -0.76255 Alpha occ. eigenvalues -- -0.71202 -0.65124 -0.62311 -0.57005 -0.51297 Alpha occ. eigenvalues -- -0.47215 -0.46859 -0.45023 -0.43870 -0.43133 Alpha occ. eigenvalues -- -0.42219 -0.41152 -0.37857 -0.37608 -0.36809 Alpha occ. eigenvalues -- -0.35850 -0.35473 -0.34041 -0.33046 -0.28900 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00848 0.00781 0.01413 0.01733 0.02554 Alpha virt. eigenvalues -- 0.03850 0.04254 0.04932 0.05356 0.05666 Alpha virt. eigenvalues -- 0.06841 0.07179 0.07503 0.08862 0.09002 Alpha virt. eigenvalues -- 0.09887 0.10220 0.10449 0.10896 0.12161 Alpha virt. eigenvalues -- 0.12244 0.12907 0.13101 0.13628 0.14192 Alpha virt. eigenvalues -- 0.14387 0.14929 0.15253 0.16144 0.17408 Alpha virt. eigenvalues -- 0.17516 0.18203 0.19568 0.20315 0.20765 Alpha virt. eigenvalues -- 0.21178 0.21919 0.22966 0.23745 0.24738 Alpha virt. eigenvalues -- 0.25456 0.26351 0.27777 0.28757 0.29104 Alpha virt. eigenvalues -- 0.29813 0.30371 0.31715 0.33206 0.34108 Alpha virt. eigenvalues -- 0.34241 0.34819 0.35658 0.36655 0.38195 Alpha virt. eigenvalues -- 0.38777 0.39358 0.41733 0.42016 0.43334 Alpha virt. eigenvalues -- 0.44561 0.46488 0.46952 0.47240 0.48645 Alpha virt. eigenvalues -- 0.52116 0.53035 0.53792 0.54447 0.55805 Alpha virt. eigenvalues -- 0.56740 0.57604 0.59101 0.60154 0.61151 Alpha virt. eigenvalues -- 0.61956 0.62451 0.63751 0.64064 0.65531 Alpha virt. eigenvalues -- 0.66368 0.67377 0.67759 0.70135 0.71161 Alpha virt. eigenvalues -- 0.71505 0.72906 0.73636 0.74217 0.74879 Alpha virt. eigenvalues -- 0.75086 0.75253 0.77295 0.78732 0.81019 Alpha virt. eigenvalues -- 0.82265 0.84556 0.87338 0.89116 0.90684 Alpha virt. eigenvalues -- 0.91394 0.93582 0.95343 0.96952 1.01126 Alpha virt. eigenvalues -- 1.02419 1.04578 1.05690 1.07067 1.09983 Alpha virt. eigenvalues -- 1.12114 1.14533 1.17289 1.18944 1.20858 Alpha virt. eigenvalues -- 1.23263 1.23717 1.25501 1.27685 1.29217 Alpha virt. eigenvalues -- 1.30112 1.31260 1.31626 1.34047 1.38589 Alpha virt. eigenvalues -- 1.38834 1.39735 1.39987 1.41710 1.45637 Alpha virt. eigenvalues -- 1.47274 1.48574 1.49200 1.50193 1.52293 Alpha virt. eigenvalues -- 1.58032 1.66307 1.67264 1.69518 1.70846 Alpha virt. eigenvalues -- 1.72816 1.76139 1.79925 1.81823 1.83285 Alpha virt. eigenvalues -- 1.84401 1.85617 1.86229 1.88298 1.89834 Alpha virt. eigenvalues -- 1.92561 1.94718 1.96075 1.98831 2.01770 Alpha virt. eigenvalues -- 2.04018 2.07590 2.09435 2.13409 2.14682 Alpha virt. eigenvalues -- 2.16156 2.17301 2.21026 2.22179 2.23607 Alpha virt. eigenvalues -- 2.25188 2.25949 2.26373 2.28063 2.30157 Alpha virt. eigenvalues -- 2.31657 2.32706 2.35815 2.36057 2.37781 Alpha virt. eigenvalues -- 2.40251 2.41629 2.44401 2.44817 2.46744 Alpha virt. eigenvalues -- 2.52220 2.55809 2.56802 2.61243 2.64072 Alpha virt. eigenvalues -- 2.72528 2.74296 2.74752 2.77039 2.78297 Alpha virt. eigenvalues -- 2.80598 2.81581 2.82761 2.83657 2.85122 Alpha virt. eigenvalues -- 2.86571 2.89629 2.91895 2.99946 3.02737 Alpha virt. eigenvalues -- 3.11924 3.19994 3.21979 3.22961 3.25804 Alpha virt. eigenvalues -- 3.27574 3.28600 3.32002 3.34378 3.38539 Alpha virt. eigenvalues -- 3.38839 3.41024 3.44330 3.45065 3.45815 Alpha virt. eigenvalues -- 3.49233 3.51582 3.53111 3.55049 3.55907 Alpha virt. eigenvalues -- 3.56974 3.59749 3.61084 3.62673 3.63874 Alpha virt. eigenvalues -- 3.64862 3.66599 3.68804 3.74379 3.75837 Alpha virt. eigenvalues -- 3.79431 3.81471 3.86108 3.89826 3.92625 Alpha virt. eigenvalues -- 4.17951 4.19152 4.21113 4.22523 4.22800 Alpha virt. eigenvalues -- 4.27916 4.31309 4.39541 4.41663 4.42360 Alpha virt. eigenvalues -- 4.46295 5.98010 6.39847 6.43016 6.48870 Alpha virt. eigenvalues -- 9.10147 9.10414 9.22904 9.28030 9.46733 Alpha virt. eigenvalues -- 11.54143 11.68310 11.73869 23.84920 23.89078 Alpha virt. eigenvalues -- 23.96677 23.99059 24.01208 24.05147 66.89882 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565338 0.298107 0.093351 -0.119825 0.139780 -0.027251 2 Si 0.298107 11.496343 0.258114 -0.066680 -0.130747 -0.003153 3 C 0.093351 0.258114 5.711308 0.045275 -0.022699 0.011740 4 C -0.119825 -0.066680 0.045275 5.394326 0.109257 -0.037417 5 C 0.139780 -0.130747 -0.022699 0.109257 5.464412 0.412250 6 H -0.027251 -0.003153 0.011740 -0.037417 0.412250 0.606335 7 H -0.058429 0.025317 -0.015589 -0.032871 0.417692 -0.039871 8 H -0.000773 0.023616 -0.075840 0.468393 -0.076163 -0.008183 9 H 0.013353 0.002214 -0.018003 0.386558 -0.027437 -0.000991 10 H -0.010103 -0.016257 0.392714 -0.040034 0.015314 -0.000183 11 H -0.005430 -0.024214 0.394859 -0.029372 0.016684 -0.000180 12 F 0.034417 0.308996 0.027490 -0.021054 -0.021068 -0.000085 13 C -0.043302 0.286709 -0.028570 0.030547 -0.034795 -0.001353 14 C -0.019906 -0.043195 -0.017103 0.021185 0.034084 0.000586 15 H -0.002733 0.006759 -0.002731 -0.001678 -0.000428 0.000027 16 H 0.001419 -0.002578 0.000447 0.001055 -0.000646 -0.000002 17 H -0.002186 0.006491 0.000556 -0.004271 0.000601 0.000003 18 H -0.008987 -0.022889 -0.000635 -0.000479 0.000940 -0.000000 19 H 0.001363 -0.008306 -0.013371 -0.000700 -0.000805 0.000010 20 H 0.391010 -0.046054 -0.003164 0.014638 0.005579 -0.001845 21 H 0.397586 0.019582 -0.016306 0.021359 -0.085839 -0.011237 7 8 9 10 11 12 1 C -0.058429 -0.000773 0.013353 -0.010103 -0.005430 0.034417 2 Si 0.025317 0.023616 0.002214 -0.016257 -0.024214 0.308996 3 C -0.015589 -0.075840 -0.018003 0.392714 0.394859 0.027490 4 C -0.032871 0.468393 0.386558 -0.040034 -0.029372 -0.021054 5 C 0.417692 -0.076163 -0.027437 0.015314 0.016684 -0.021068 6 H -0.039871 -0.008183 -0.000991 -0.000183 -0.000180 -0.000085 7 H 0.592597 0.007950 -0.008209 0.000923 -0.000212 -0.000995 8 H 0.007950 0.600088 -0.039800 0.007412 -0.010792 -0.000140 9 H -0.008209 -0.039800 0.604886 -0.011750 -0.000572 -0.000025 10 H 0.000923 0.007412 -0.011750 0.561370 -0.030152 -0.002436 11 H -0.000212 -0.010792 -0.000572 -0.030152 0.572448 0.000762 12 F -0.000995 -0.000140 -0.000025 -0.002436 0.000762 9.230530 13 C 0.000013 -0.001005 -0.000661 -0.003036 0.007378 -0.063691 14 C -0.000451 -0.000192 -0.000059 0.003414 -0.006330 0.014868 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000006 0.000145 0.000031 0.000000 0.000878 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000053 -0.000381 19 H 0.000005 0.000038 -0.000003 0.000085 0.000714 0.001003 20 H -0.009016 -0.000133 -0.000195 -0.000028 0.000028 -0.001219 21 H 0.007832 0.000596 -0.000095 -0.000172 -0.000106 0.000800 13 14 15 16 17 18 1 C -0.043302 -0.019906 -0.002733 0.001419 -0.002186 -0.008987 2 Si 0.286709 -0.043195 0.006759 -0.002578 0.006491 -0.022889 3 C -0.028570 -0.017103 -0.002731 0.000447 0.000556 -0.000635 4 C 0.030547 0.021185 -0.001678 0.001055 -0.004271 -0.000479 5 C -0.034795 0.034084 -0.000428 -0.000646 0.000601 0.000940 6 H -0.001353 0.000586 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000013 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.001005 -0.000192 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000661 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003036 0.003414 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007378 -0.006330 0.000119 -0.000101 0.000878 -0.000053 12 F -0.063691 0.014868 -0.000052 -0.000152 -0.000048 -0.000381 13 C 5.924675 -0.218768 -0.057036 -0.007524 -0.063366 0.407343 14 C -0.218768 5.466083 0.426605 0.384211 0.430337 -0.038071 15 H -0.057036 0.426605 0.575607 -0.031038 -0.034835 -0.005468 16 H -0.007524 0.384211 -0.031038 0.579658 -0.031279 -0.007537 17 H -0.063366 0.430337 -0.034835 -0.031279 0.573505 0.007658 18 H 0.407343 -0.038071 -0.005468 -0.007537 0.007658 0.572734 19 H 0.392642 -0.035867 0.007506 -0.008125 -0.004781 -0.031433 20 H -0.000906 0.004181 -0.000063 -0.000002 -0.000017 0.000078 21 H 0.006414 -0.009360 0.002340 -0.000078 0.000161 0.000769 19 20 21 1 C 0.001363 0.391010 0.397586 2 Si -0.008306 -0.046054 0.019582 3 C -0.013371 -0.003164 -0.016306 4 C -0.000700 0.014638 0.021359 5 C -0.000805 0.005579 -0.085839 6 H 0.000010 -0.001845 -0.011237 7 H 0.000005 -0.009016 0.007832 8 H 0.000038 -0.000133 0.000596 9 H -0.000003 -0.000195 -0.000095 10 H 0.000085 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.001003 -0.001219 0.000800 13 C 0.392642 -0.000906 0.006414 14 C -0.035867 0.004181 -0.009360 15 H 0.007506 -0.000063 0.002340 16 H -0.008125 -0.000002 -0.000078 17 H -0.004781 -0.000017 0.000161 18 H -0.031433 0.000078 0.000769 19 H 0.571476 -0.000090 -0.000056 20 H -0.000090 0.559553 -0.031309 21 H -0.000056 -0.031309 0.580922 Mulliken charges: 1 1 C -0.636798 2 Si 1.631827 3 C -0.721843 4 C -0.138212 5 C -0.215966 6 H 0.100799 7 H 0.113294 8 H 0.104827 9 H 0.100754 10 H 0.132999 11 H 0.113643 12 F -0.507521 13 C -0.531707 14 C -0.396250 15 H 0.117165 16 H 0.122281 17 H 0.120411 18 H 0.126436 19 H 0.128692 20 H 0.118974 21 H 0.116195 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401629 2 Si 1.631827 3 C -0.475201 4 C 0.067369 5 C -0.001873 12 F -0.507521 13 C -0.276579 14 C -0.036393 APT charges: 1 1 C -0.291459 2 Si 1.589605 3 C -0.290746 4 C 0.116173 5 C 0.116643 6 H -0.057602 7 H -0.039582 8 H -0.043332 9 H -0.054023 10 H -0.016348 11 H -0.003220 12 F -0.713157 13 C -0.269232 14 C 0.084399 15 H -0.014531 16 H -0.032704 17 H -0.014828 18 H -0.023250 19 H -0.024239 20 H -0.010536 21 H -0.008032 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310027 2 Si 1.589605 3 C -0.310313 4 C 0.018818 5 C 0.019459 12 F -0.713157 13 C -0.316721 14 C 0.022336 Electronic spatial extent (au): = 1261.3537 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1589 Y= -1.8944 Z= 0.2202 Tot= 1.9137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2585 YY= -63.3158 ZZ= -57.1759 XY= 0.9195 XZ= -0.1734 YZ= 0.5825 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6582 YY= -4.3991 ZZ= 1.7408 XY= 0.9195 XZ= -0.1734 YZ= 0.5825 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4891 YYY= 2.5628 ZZZ= -1.9513 XYY= 1.7768 XXY= 7.0602 XXZ= -1.6343 XZZ= -2.3215 YZZ= 6.5644 YYZ= 1.9309 XYZ= -1.0151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.8000 YYYY= -477.0907 ZZZZ= -333.3122 XXXY= -2.9576 XXXZ= -3.0855 YYYX= -1.2679 YYYZ= 0.2277 ZZZX= 0.9993 ZZZY= -3.3573 XXYY= -232.5243 XXZZ= -211.1462 YYZZ= -123.8516 XXYZ= -2.4179 YYXZ= 1.2625 ZZXY= -1.2896 N-N= 4.865191302662D+02 E-N=-2.449327239375D+03 KE= 6.240192483415D+02 Exact polarizability: 102.864 -1.257 85.521 0.216 0.963 87.061 Approx polarizability: 131.295 -1.836 124.027 0.054 -0.076 124.376 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 0.000039167 0.000060329 -0.000108227 2 14 0.000032329 0.000101056 -0.000008934 3 6 -0.000001716 -0.000016856 0.000068460 4 6 0.000023583 -0.000168763 -0.000021834 5 6 -0.000132860 -0.000065707 -0.000028934 6 1 0.000052514 -0.000059537 0.000057830 7 1 0.000075416 0.000125025 -0.000031597 8 1 0.000069429 0.000157984 -0.000041838 9 1 -0.000095997 0.000013768 0.000060378 10 1 0.000026210 0.000051061 -0.000030691 11 1 -0.000030088 -0.000032170 -0.000039527 12 9 -0.000005051 -0.000045498 0.000008616 13 6 -0.003632338 0.003435242 -0.000205695 14 6 0.000679829 -0.000385227 0.000012352 15 1 -0.000191247 0.000184429 -0.000430562 16 1 -0.000355955 -0.000069930 0.000011599 17 1 -0.000178741 0.000257443 0.000404993 18 1 0.001725181 -0.002008618 -0.003420361 19 1 0.001947474 -0.001465797 0.003630474 20 1 0.000006461 0.000050947 0.000043706 21 1 -0.000053601 -0.000119180 0.000069793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003632338 RMS 0.001010480 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 486.6397712066 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000061 -0.000059 0.000006 Rot= 1.000000 -0.000001 -0.000001 -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) = -626.034401221 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 0.62929666D+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= 6.62D+01 1.73D+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= 4.46D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.82D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.16D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.57D-07 5.02D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.72D-10 1.42D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.98D-13 5.31D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.59 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 -- -66.10959 -24.64782 -10.17168 -10.17088 -10.17054 Alpha occ. eigenvalues -- -10.15955 -10.15280 -10.15255 -5.27956 -3.64036 Alpha occ. eigenvalues -- -3.63684 -3.63616 -1.16477 -0.80768 -0.76330 Alpha occ. eigenvalues -- -0.71196 -0.65126 -0.62477 -0.57001 -0.51316 Alpha occ. eigenvalues -- -0.47216 -0.46861 -0.45148 -0.43869 -0.43131 Alpha occ. eigenvalues -- -0.42213 -0.41154 -0.37829 -0.37642 -0.36814 Alpha occ. eigenvalues -- -0.35993 -0.35470 -0.34036 -0.33043 -0.28890 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00837 0.00800 0.01415 0.01738 0.02564 Alpha virt. eigenvalues -- 0.03861 0.04263 0.04945 0.05366 0.05670 Alpha virt. eigenvalues -- 0.06908 0.07183 0.07514 0.08875 0.09011 Alpha virt. eigenvalues -- 0.09896 0.10225 0.10444 0.10900 0.12202 Alpha virt. eigenvalues -- 0.12254 0.12941 0.13111 0.13630 0.14227 Alpha virt. eigenvalues -- 0.14394 0.14952 0.15258 0.16147 0.17439 Alpha virt. eigenvalues -- 0.17674 0.18230 0.19563 0.20354 0.20793 Alpha virt. eigenvalues -- 0.21186 0.21912 0.22994 0.23786 0.24740 Alpha virt. eigenvalues -- 0.25469 0.26358 0.27778 0.28774 0.29213 Alpha virt. eigenvalues -- 0.29835 0.30384 0.31768 0.33205 0.34119 Alpha virt. eigenvalues -- 0.34236 0.34821 0.35673 0.36665 0.38199 Alpha virt. eigenvalues -- 0.38775 0.39372 0.41732 0.42029 0.43339 Alpha virt. eigenvalues -- 0.44572 0.46483 0.46950 0.47243 0.48677 Alpha virt. eigenvalues -- 0.52121 0.53043 0.53811 0.54498 0.55801 Alpha virt. eigenvalues -- 0.56778 0.57601 0.59170 0.60167 0.61184 Alpha virt. eigenvalues -- 0.62071 0.62545 0.63780 0.64079 0.65555 Alpha virt. eigenvalues -- 0.66375 0.67414 0.67800 0.70229 0.71194 Alpha virt. eigenvalues -- 0.71539 0.73015 0.73749 0.74212 0.75014 Alpha virt. eigenvalues -- 0.75132 0.75386 0.77418 0.78866 0.81021 Alpha virt. eigenvalues -- 0.82270 0.84562 0.87350 0.89133 0.90727 Alpha virt. eigenvalues -- 0.91394 0.93603 0.95349 0.96961 1.01129 Alpha virt. eigenvalues -- 1.02371 1.04572 1.05749 1.07088 1.09982 Alpha virt. eigenvalues -- 1.12125 1.14540 1.17278 1.18973 1.20855 Alpha virt. eigenvalues -- 1.23247 1.23724 1.25516 1.27664 1.29237 Alpha virt. eigenvalues -- 1.30099 1.31256 1.31612 1.34059 1.38580 Alpha virt. eigenvalues -- 1.38834 1.39747 1.39983 1.41730 1.45642 Alpha virt. eigenvalues -- 1.47335 1.48582 1.49178 1.50204 1.52311 Alpha virt. eigenvalues -- 1.58028 1.66960 1.67428 1.69516 1.70868 Alpha virt. eigenvalues -- 1.72977 1.76282 1.79952 1.81861 1.83378 Alpha virt. eigenvalues -- 1.84404 1.85659 1.86249 1.88313 1.89887 Alpha virt. eigenvalues -- 1.92687 1.94782 1.96342 1.99174 2.01778 Alpha virt. eigenvalues -- 2.04417 2.07685 2.09479 2.13716 2.14841 Alpha virt. eigenvalues -- 2.16289 2.18048 2.21239 2.22237 2.23718 Alpha virt. eigenvalues -- 2.25228 2.26128 2.26748 2.28205 2.30220 Alpha virt. eigenvalues -- 2.32427 2.33506 2.35878 2.36437 2.38087 Alpha virt. eigenvalues -- 2.40466 2.41834 2.44637 2.45070 2.47199 Alpha virt. eigenvalues -- 2.52285 2.55835 2.56907 2.61482 2.64174 Alpha virt. eigenvalues -- 2.72561 2.74172 2.74770 2.77012 2.78328 Alpha virt. eigenvalues -- 2.80598 2.81588 2.82774 2.83670 2.85134 Alpha virt. eigenvalues -- 2.86580 2.89645 2.91916 2.99953 3.02757 Alpha virt. eigenvalues -- 3.11905 3.20005 3.21989 3.23198 3.25881 Alpha virt. eigenvalues -- 3.27574 3.28661 3.32032 3.34376 3.38632 Alpha virt. eigenvalues -- 3.38873 3.41066 3.44193 3.44980 3.45802 Alpha virt. eigenvalues -- 3.49008 3.51516 3.53013 3.55017 3.55858 Alpha virt. eigenvalues -- 3.56928 3.59720 3.61064 3.62662 3.63813 Alpha virt. eigenvalues -- 3.64857 3.66605 3.68702 3.74338 3.75859 Alpha virt. eigenvalues -- 3.79424 3.81501 3.86501 3.89827 3.92637 Alpha virt. eigenvalues -- 4.18995 4.20198 4.21551 4.22511 4.24356 Alpha virt. eigenvalues -- 4.27859 4.31314 4.39755 4.41948 4.42569 Alpha virt. eigenvalues -- 4.46293 5.98016 6.39845 6.43015 6.48870 Alpha virt. eigenvalues -- 9.10151 9.10415 9.22899 9.28033 9.46735 Alpha virt. eigenvalues -- 11.54149 11.68298 11.73869 23.84967 23.90809 Alpha virt. eigenvalues -- 23.96665 23.99143 24.02137 24.05173 66.89882 Alpha virt. eigenvalues -- 141.47704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566187 0.297939 0.092811 -0.119437 0.138641 -0.027179 2 Si 0.297939 11.496301 0.259184 -0.067787 -0.129991 -0.003147 3 C 0.092811 0.259184 5.709069 0.047396 -0.024122 0.011729 4 C -0.119437 -0.067787 0.047396 5.391715 0.110774 -0.037359 5 C 0.138641 -0.129991 -0.024122 0.110774 5.464558 0.412028 6 H -0.027179 -0.003147 0.011729 -0.037359 0.412028 0.606380 7 H -0.058459 0.025304 -0.015516 -0.032993 0.417744 -0.039842 8 H -0.000783 0.023615 -0.075822 0.468431 -0.076131 -0.008185 9 H 0.013393 0.002183 -0.017994 0.386655 -0.027481 -0.000989 10 H -0.010148 -0.016131 0.392612 -0.040062 0.015331 -0.000183 11 H -0.005394 -0.024332 0.394892 -0.029363 0.016705 -0.000181 12 F 0.034481 0.308431 0.027453 -0.020943 -0.021116 -0.000085 13 C -0.042255 0.288167 -0.026811 0.029377 -0.033411 -0.001334 14 C -0.020182 -0.043701 -0.017905 0.021888 0.033346 0.000581 15 H -0.002733 0.006644 -0.002669 -0.001675 -0.000432 0.000026 16 H 0.001395 -0.002490 0.000418 0.001061 -0.000639 -0.000002 17 H -0.002119 0.006437 0.000537 -0.004294 0.000598 0.000003 18 H -0.008867 -0.022709 -0.000487 -0.000570 0.001002 -0.000001 19 H 0.001405 -0.008201 -0.013168 -0.000772 -0.000742 0.000011 20 H 0.390930 -0.046015 -0.003197 0.014662 0.005574 -0.001845 21 H 0.397588 0.019515 -0.016213 0.021314 -0.085807 -0.011238 7 8 9 10 11 12 1 C -0.058459 -0.000783 0.013393 -0.010148 -0.005394 0.034481 2 Si 0.025304 0.023615 0.002183 -0.016131 -0.024332 0.308431 3 C -0.015516 -0.075822 -0.017994 0.392612 0.394892 0.027453 4 C -0.032993 0.468431 0.386655 -0.040062 -0.029363 -0.020943 5 C 0.417744 -0.076131 -0.027481 0.015331 0.016705 -0.021116 6 H -0.039842 -0.008185 -0.000989 -0.000183 -0.000181 -0.000085 7 H 0.592628 0.007950 -0.008210 0.000922 -0.000212 -0.000993 8 H 0.007950 0.600042 -0.039834 0.007415 -0.010792 -0.000141 9 H -0.008210 -0.039834 0.604880 -0.011753 -0.000572 -0.000025 10 H 0.000922 0.007415 -0.011753 0.561431 -0.030153 -0.002434 11 H -0.000212 -0.010792 -0.000572 -0.030153 0.572515 0.000763 12 F -0.000993 -0.000141 -0.000025 -0.002434 0.000763 9.230928 13 C -0.000009 -0.000963 -0.000659 -0.003006 0.007293 -0.063431 14 C -0.000448 -0.000230 -0.000055 0.003377 -0.006258 0.014796 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000000 0.000875 -0.000046 18 H 0.000010 0.000008 0.000009 -0.000051 -0.000057 -0.000413 19 H 0.000005 0.000039 -0.000004 0.000090 0.000714 0.000971 20 H -0.009018 -0.000133 -0.000195 -0.000028 0.000028 -0.001223 21 H 0.007828 0.000598 -0.000095 -0.000172 -0.000107 0.000803 13 14 15 16 17 18 1 C -0.042255 -0.020182 -0.002733 0.001395 -0.002119 -0.008867 2 Si 0.288167 -0.043701 0.006644 -0.002490 0.006437 -0.022709 3 C -0.026811 -0.017905 -0.002669 0.000418 0.000537 -0.000487 4 C 0.029377 0.021888 -0.001675 0.001061 -0.004294 -0.000570 5 C -0.033411 0.033346 -0.000432 -0.000639 0.000598 0.001002 6 H -0.001334 0.000581 0.000026 -0.000002 0.000003 -0.000001 7 H -0.000009 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.000963 -0.000230 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000659 -0.000055 -0.000002 -0.000001 0.000031 0.000009 10 H -0.003006 0.003377 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007293 -0.006258 0.000118 -0.000100 0.000875 -0.000057 12 F -0.063431 0.014796 -0.000051 -0.000153 -0.000046 -0.000413 13 C 5.896547 -0.207206 -0.056849 -0.007622 -0.063162 0.409012 14 C -0.207206 5.457185 0.426875 0.384165 0.430553 -0.037442 15 H -0.056849 0.426875 0.575419 -0.031016 -0.034862 -0.005486 16 H -0.007622 0.384165 -0.031016 0.580067 -0.031258 -0.007481 17 H -0.063162 0.430553 -0.034862 -0.031258 0.573325 0.007686 18 H 0.409012 -0.037442 -0.005486 -0.007481 0.007686 0.571975 19 H 0.394358 -0.035164 0.007532 -0.008072 -0.004798 -0.032204 20 H -0.000886 0.004170 -0.000064 -0.000002 -0.000017 0.000082 21 H 0.006296 -0.009321 0.002334 -0.000077 0.000161 0.000777 19 20 21 1 C 0.001405 0.390930 0.397588 2 Si -0.008201 -0.046015 0.019515 3 C -0.013168 -0.003197 -0.016213 4 C -0.000772 0.014662 0.021314 5 C -0.000742 0.005574 -0.085807 6 H 0.000011 -0.001845 -0.011238 7 H 0.000005 -0.009018 0.007828 8 H 0.000039 -0.000133 0.000598 9 H -0.000004 -0.000195 -0.000095 10 H 0.000090 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000107 12 F 0.000971 -0.001223 0.000803 13 C 0.394358 -0.000886 0.006296 14 C -0.035164 0.004170 -0.009321 15 H 0.007532 -0.000064 0.002334 16 H -0.008072 -0.000002 -0.000077 17 H -0.004798 -0.000017 0.000161 18 H -0.032204 0.000082 0.000777 19 H 0.570662 -0.000091 -0.000060 20 H -0.000091 0.559600 -0.031294 21 H -0.000060 -0.031294 0.580928 Mulliken charges: 1 1 C -0.637213 2 Si 1.630784 3 C -0.722196 4 C -0.138017 5 C -0.216430 6 H 0.100812 7 H 0.113296 8 H 0.104822 9 H 0.100722 10 H 0.132971 11 H 0.113617 12 F -0.507570 13 C -0.523447 14 C -0.399022 15 H 0.116957 16 H 0.121816 17 H 0.120199 18 H 0.125206 19 H 0.127490 20 H 0.118963 21 H 0.116239 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402011 2 Si 1.630784 3 C -0.475608 4 C 0.067526 5 C -0.002321 12 F -0.507570 13 C -0.270751 14 C -0.040051 APT charges: 1 1 C -0.291402 2 Si 1.590468 3 C -0.290667 4 C 0.115829 5 C 0.117048 6 H -0.057693 7 H -0.039713 8 H -0.043202 9 H -0.053895 10 H -0.016298 11 H -0.003410 12 F -0.714078 13 C -0.277462 14 C 0.085987 15 H -0.014316 16 H -0.033563 17 H -0.014609 18 H -0.019604 19 H -0.020622 20 H -0.010552 21 H -0.008246 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310200 2 Si 1.590468 3 C -0.310375 4 C 0.018731 5 C 0.019642 12 F -0.714078 13 C -0.317688 14 C 0.023499 Electronic spatial extent (au): = 1261.0128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1641 Y= -1.8854 Z= 0.2192 Tot= 1.9051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2261 YY= -63.2987 ZZ= -57.1606 XY= 0.8880 XZ= -0.1727 YZ= 0.5841 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6691 YY= -4.4035 ZZ= 1.7345 XY= 0.8880 XZ= -0.1727 YZ= 0.5841 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7329 YYY= 2.6173 ZZZ= -1.9550 XYY= 1.7388 XXY= 7.1561 XXZ= -1.6434 XZZ= -2.3702 YZZ= 6.5701 YYZ= 1.9257 XYZ= -1.0168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.6919 YYYY= -476.9619 ZZZZ= -333.0196 XXXY= -3.3871 XXXZ= -3.0937 YYYX= -1.5225 YYYZ= 0.2482 ZZZX= 0.9912 ZZZY= -3.3376 XXYY= -232.4022 XXZZ= -211.0063 YYZZ= -123.7894 XXYZ= -2.4016 YYXZ= 1.2699 ZZXY= -1.3194 N-N= 4.866397712066D+02 E-N=-2.449596934604D+03 KE= 6.240560877094D+02 Exact polarizability: 102.637 -1.103 85.359 0.207 0.947 86.782 Approx polarizability: 131.032 -1.650 123.783 0.036 -0.107 123.836 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 -0.000039018 -0.000062985 0.000109372 2 14 -0.000032621 -0.000099315 0.000010401 3 6 0.000001475 0.000019428 -0.000068175 4 6 -0.000023709 0.000170431 0.000020685 5 6 0.000132645 0.000064221 0.000028623 6 1 -0.000052405 0.000056865 -0.000058945 7 1 -0.000075174 -0.000125774 0.000033289 8 1 -0.000069657 -0.000157655 0.000038644 9 1 0.000095956 -0.000011544 -0.000062223 10 1 -0.000026480 -0.000047167 0.000032439 11 1 0.000029965 0.000036256 0.000038697 12 9 0.000005398 0.000045667 -0.000003585 13 6 0.003786998 -0.003585197 0.000217774 14 6 -0.000681778 0.000389644 -0.000014510 15 1 0.000192321 -0.000186794 0.000430259 16 1 0.000354575 0.000069579 -0.000013751 17 1 0.000179599 -0.000256836 -0.000410208 18 1 -0.001796323 0.002091075 0.003566373 19 1 -0.002029040 0.001529717 -0.003783275 20 1 -0.000006412 -0.000054962 -0.000041401 21 1 0.000053688 0.000115345 -0.000070482 ------------------------------------------------------------------- Cartesian Forces: Max 0.003786998 RMS 0.001052589 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 486.6122956468 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000036 -0.000058 -0.000042 Rot= 1.000000 0.000002 -0.000001 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) = -626.034401502 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.62863359D+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= 6.62D+01 1.75D+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= 4.44D+00 2.54D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.75D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.15D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.03D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.41D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-13 5.39D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.13D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.65 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 -- -66.10961 -24.64781 -10.17235 -10.17076 -10.16970 Alpha occ. eigenvalues -- -10.16091 -10.15256 -10.15240 -5.27958 -3.64038 Alpha occ. eigenvalues -- -3.63685 -3.63618 -1.16475 -0.80776 -0.76292 Alpha occ. eigenvalues -- -0.71209 -0.65136 -0.62397 -0.57038 -0.51309 Alpha occ. eigenvalues -- -0.47198 -0.46885 -0.45088 -0.43874 -0.43135 Alpha occ. eigenvalues -- -0.42215 -0.41162 -0.37841 -0.37629 -0.36827 Alpha occ. eigenvalues -- -0.35922 -0.35470 -0.34033 -0.33067 -0.28892 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00842 0.00794 0.01418 0.01739 0.02566 Alpha virt. eigenvalues -- 0.03856 0.04262 0.04941 0.05364 0.05670 Alpha virt. eigenvalues -- 0.06874 0.07188 0.07510 0.08874 0.09009 Alpha virt. eigenvalues -- 0.09896 0.10225 0.10450 0.10904 0.12186 Alpha virt. eigenvalues -- 0.12254 0.12929 0.13107 0.13639 0.14210 Alpha virt. eigenvalues -- 0.14395 0.14957 0.15262 0.16153 0.17429 Alpha virt. eigenvalues -- 0.17606 0.18220 0.19540 0.20360 0.20789 Alpha virt. eigenvalues -- 0.21191 0.21921 0.22981 0.23783 0.24764 Alpha virt. eigenvalues -- 0.25435 0.26363 0.27793 0.28782 0.29186 Alpha virt. eigenvalues -- 0.29839 0.30377 0.31742 0.33211 0.34121 Alpha virt. eigenvalues -- 0.34245 0.34815 0.35681 0.36662 0.38200 Alpha virt. eigenvalues -- 0.38777 0.39362 0.41739 0.42024 0.43328 Alpha virt. eigenvalues -- 0.44566 0.46492 0.46957 0.47243 0.48669 Alpha virt. eigenvalues -- 0.52116 0.53036 0.53806 0.54475 0.55818 Alpha virt. eigenvalues -- 0.56760 0.57586 0.59152 0.60157 0.61168 Alpha virt. eigenvalues -- 0.62020 0.62515 0.63829 0.64089 0.65545 Alpha virt. eigenvalues -- 0.66331 0.67433 0.67795 0.70178 0.71148 Alpha virt. eigenvalues -- 0.71653 0.72980 0.73731 0.74244 0.75005 Alpha virt. eigenvalues -- 0.75164 0.75308 0.77371 0.78795 0.81038 Alpha virt. eigenvalues -- 0.82267 0.84557 0.87348 0.89136 0.90712 Alpha virt. eigenvalues -- 0.91397 0.93598 0.95341 0.96958 1.01137 Alpha virt. eigenvalues -- 1.02400 1.04570 1.05733 1.07095 1.09981 Alpha virt. eigenvalues -- 1.12124 1.14542 1.17286 1.18962 1.20847 Alpha virt. eigenvalues -- 1.23249 1.23726 1.25513 1.27655 1.29238 Alpha virt. eigenvalues -- 1.30122 1.31246 1.31621 1.34039 1.38589 Alpha virt. eigenvalues -- 1.38842 1.39754 1.39974 1.41722 1.45630 Alpha virt. eigenvalues -- 1.47302 1.48590 1.49187 1.50201 1.52318 Alpha virt. eigenvalues -- 1.58079 1.66687 1.67355 1.69556 1.70884 Alpha virt. eigenvalues -- 1.72885 1.76288 1.79884 1.81844 1.83308 Alpha virt. eigenvalues -- 1.84587 1.85651 1.86297 1.88419 1.89867 Alpha virt. eigenvalues -- 1.92634 1.94768 1.96221 1.99010 2.01825 Alpha virt. eigenvalues -- 2.04215 2.07702 2.09583 2.13592 2.14855 Alpha virt. eigenvalues -- 2.16210 2.17713 2.21171 2.22198 2.23693 Alpha virt. eigenvalues -- 2.25320 2.26130 2.26603 2.28222 2.30243 Alpha virt. eigenvalues -- 2.32181 2.33162 2.36070 2.36257 2.37943 Alpha virt. eigenvalues -- 2.40513 2.41714 2.44635 2.45133 2.47048 Alpha virt. eigenvalues -- 2.52398 2.55870 2.56887 2.61462 2.64144 Alpha virt. eigenvalues -- 2.72552 2.74264 2.74733 2.77000 2.78306 Alpha virt. eigenvalues -- 2.80625 2.81579 2.82781 2.83671 2.85132 Alpha virt. eigenvalues -- 2.86594 2.89664 2.91939 2.99973 3.02756 Alpha virt. eigenvalues -- 3.11938 3.19974 3.22044 3.23083 3.25843 Alpha virt. eigenvalues -- 3.27532 3.28631 3.32018 3.34419 3.38623 Alpha virt. eigenvalues -- 3.38845 3.41063 3.44243 3.44941 3.45841 Alpha virt. eigenvalues -- 3.49117 3.51565 3.52996 3.55028 3.55868 Alpha virt. eigenvalues -- 3.56994 3.59735 3.61056 3.62645 3.63843 Alpha virt. eigenvalues -- 3.64894 3.66512 3.68766 3.74344 3.75852 Alpha virt. eigenvalues -- 3.79408 3.81496 3.86307 3.89847 3.92662 Alpha virt. eigenvalues -- 4.18749 4.19949 4.21357 4.22490 4.23501 Alpha virt. eigenvalues -- 4.28198 4.31581 4.39727 4.42085 4.42391 Alpha virt. eigenvalues -- 4.46306 5.98017 6.39848 6.43017 6.48872 Alpha virt. eigenvalues -- 9.10149 9.10415 9.22905 9.28035 9.46736 Alpha virt. eigenvalues -- 11.54145 11.68307 11.73869 23.85088 23.89997 Alpha virt. eigenvalues -- 23.96870 23.99082 24.01745 24.05411 66.89883 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.562192 0.298567 0.093211 -0.120872 0.142836 -0.026959 2 Si 0.298567 11.496044 0.258872 -0.067377 -0.130309 -0.003249 3 C 0.093211 0.258872 5.710730 0.045082 -0.023598 0.011720 4 C -0.120872 -0.067377 0.045082 5.396530 0.112247 -0.037293 5 C 0.142836 -0.130309 -0.023598 0.112247 5.453760 0.412797 6 H -0.026959 -0.003249 0.011720 -0.037293 0.412797 0.606212 7 H -0.058086 0.025283 -0.015654 -0.032079 0.417660 -0.040219 8 H -0.000711 0.023582 -0.076090 0.468581 -0.076513 -0.008189 9 H 0.013391 0.002334 -0.018214 0.386013 -0.027453 -0.000988 10 H -0.010130 -0.016325 0.392620 -0.040037 0.015399 -0.000185 11 H -0.005354 -0.024094 0.394902 -0.029449 0.016557 -0.000178 12 F 0.034377 0.308726 0.027471 -0.021029 -0.021054 -0.000086 13 C -0.042896 0.286808 -0.027396 0.029861 -0.033638 -0.001342 14 C -0.020005 -0.043191 -0.017679 0.021707 0.033486 0.000579 15 H -0.002738 0.006666 -0.002694 -0.001688 -0.000406 0.000027 16 H 0.001404 -0.002548 0.000436 0.001060 -0.000639 -0.000002 17 H -0.002143 0.006495 0.000544 -0.004294 0.000583 0.000003 18 H -0.008920 -0.022768 -0.000570 -0.000526 0.000946 -0.000000 19 H 0.001389 -0.008257 -0.013252 -0.000755 -0.000756 0.000011 20 H 0.391084 -0.046130 -0.003229 0.014762 0.005622 -0.001840 21 H 0.397763 0.019506 -0.016186 0.021186 -0.085381 -0.011235 7 8 9 10 11 12 1 C -0.058086 -0.000711 0.013391 -0.010130 -0.005354 0.034377 2 Si 0.025283 0.023582 0.002334 -0.016325 -0.024094 0.308726 3 C -0.015654 -0.076090 -0.018214 0.392620 0.394902 0.027471 4 C -0.032079 0.468581 0.386013 -0.040037 -0.029449 -0.021029 5 C 0.417660 -0.076513 -0.027453 0.015399 0.016557 -0.021054 6 H -0.040219 -0.008189 -0.000988 -0.000185 -0.000178 -0.000086 7 H 0.592255 0.007957 -0.008205 0.000920 -0.000215 -0.001003 8 H 0.007957 0.600202 -0.039585 0.007403 -0.010803 -0.000140 9 H -0.008205 -0.039585 0.605209 -0.011756 -0.000566 -0.000026 10 H 0.000920 0.007403 -0.011756 0.561499 -0.030145 -0.002433 11 H -0.000215 -0.010803 -0.000566 -0.030145 0.572437 0.000763 12 F -0.001003 -0.000140 -0.000026 -0.002433 0.000763 9.230788 13 C 0.000027 -0.000962 -0.000669 -0.003029 0.007321 -0.063540 14 C -0.000449 -0.000227 -0.000055 0.003397 -0.006307 0.014820 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000145 0.000031 -0.000000 0.000878 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000398 19 H 0.000005 0.000039 -0.000003 0.000088 0.000714 0.000985 20 H -0.009008 -0.000132 -0.000198 -0.000027 0.000028 -0.001217 21 H 0.007852 0.000580 -0.000092 -0.000173 -0.000108 0.000797 13 14 15 16 17 18 1 C -0.042896 -0.020005 -0.002738 0.001404 -0.002143 -0.008920 2 Si 0.286808 -0.043191 0.006666 -0.002548 0.006495 -0.022768 3 C -0.027396 -0.017679 -0.002694 0.000436 0.000544 -0.000570 4 C 0.029861 0.021707 -0.001688 0.001060 -0.004294 -0.000526 5 C -0.033638 0.033486 -0.000406 -0.000639 0.000583 0.000946 6 H -0.001342 0.000579 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000027 -0.000449 0.000005 0.000000 0.000007 0.000010 8 H -0.000962 -0.000227 -0.000041 -0.000009 0.000145 0.000008 9 H -0.000669 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003029 0.003397 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007321 -0.006307 0.000118 -0.000101 0.000878 -0.000055 12 F -0.063540 0.014820 -0.000052 -0.000153 -0.000047 -0.000398 13 C 5.910203 -0.212654 -0.056981 -0.007582 -0.063258 0.408245 14 C -0.212654 5.461471 0.426784 0.384184 0.430423 -0.037767 15 H -0.056981 0.426784 0.575506 -0.031026 -0.034843 -0.005476 16 H -0.007582 0.384184 -0.031026 0.579890 -0.031270 -0.007509 17 H -0.063258 0.430423 -0.034843 -0.031270 0.573391 0.007673 18 H 0.408245 -0.037767 -0.005476 -0.007509 0.007673 0.572318 19 H 0.393511 -0.035499 0.007520 -0.008098 -0.004790 -0.031836 20 H -0.000902 0.004180 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006335 -0.009244 0.002324 -0.000078 0.000160 0.000772 19 20 21 1 C 0.001389 0.391084 0.397763 2 Si -0.008257 -0.046130 0.019506 3 C -0.013252 -0.003229 -0.016186 4 C -0.000755 0.014762 0.021186 5 C -0.000756 0.005622 -0.085381 6 H 0.000011 -0.001840 -0.011235 7 H 0.000005 -0.009008 0.007852 8 H 0.000039 -0.000132 0.000580 9 H -0.000003 -0.000198 -0.000092 10 H 0.000088 -0.000027 -0.000173 11 H 0.000714 0.000028 -0.000108 12 F 0.000985 -0.001217 0.000797 13 C 0.393511 -0.000902 0.006335 14 C -0.035499 0.004180 -0.009244 15 H 0.007520 -0.000064 0.002324 16 H -0.008098 -0.000002 -0.000078 17 H -0.004790 -0.000017 0.000160 18 H -0.031836 0.000080 0.000772 19 H 0.571061 -0.000090 -0.000058 20 H -0.000090 0.559796 -0.031408 21 H -0.000058 -0.031408 0.580685 Mulliken charges: 1 1 C -0.637401 2 Si 1.631365 3 C -0.721025 4 C -0.141629 5 C -0.212146 6 H 0.100416 7 H 0.112938 8 H 0.104907 9 H 0.100826 10 H 0.132993 11 H 0.113655 12 F -0.507549 13 C -0.527461 14 C -0.397954 15 H 0.117089 16 H 0.122040 17 H 0.120329 18 H 0.125816 19 H 0.128073 20 H 0.118712 21 H 0.116005 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402684 2 Si 1.631365 3 C -0.474377 4 C 0.064104 5 C 0.001208 12 F -0.507549 13 C -0.273572 14 C -0.038495 APT charges: 1 1 C -0.291609 2 Si 1.590165 3 C -0.291151 4 C 0.119382 5 C 0.112476 6 H -0.056285 7 H -0.037857 8 H -0.044188 9 H -0.055222 10 H -0.016429 11 H -0.003134 12 F -0.713725 13 C -0.273605 14 C 0.085358 15 H -0.014482 16 H -0.033184 17 H -0.014734 18 H -0.021345 19 H -0.022344 20 H -0.010692 21 H -0.007394 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309695 2 Si 1.590165 3 C -0.310714 4 C 0.019971 5 C 0.018334 12 F -0.713725 13 C -0.317295 14 C 0.022958 Electronic spatial extent (au): = 1261.0812 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1574 Y= -1.8839 Z= 0.2235 Tot= 1.9036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2150 YY= -63.3162 ZZ= -57.1614 XY= 0.9186 XZ= -0.1580 YZ= 0.5769 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6825 YY= -4.4187 ZZ= 1.7361 XY= 0.9186 XZ= -0.1580 YZ= 0.5769 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4794 YYY= 2.6444 ZZZ= -1.8938 XYY= 1.7434 XXY= 7.1572 XXZ= -1.5757 XZZ= -2.3276 YZZ= 6.5789 YYZ= 1.9529 XYZ= -1.0277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.6000 YYYY= -477.1136 ZZZZ= -333.0466 XXXY= -3.0313 XXXZ= -2.8281 YYYX= -1.2724 YYYZ= 0.1567 ZZZX= 1.1457 ZZZY= -3.4203 XXYY= -232.4914 XXZZ= -210.9833 YYZZ= -123.8314 XXYZ= -2.4426 YYXZ= 1.3309 ZZXY= -1.2633 N-N= 4.866122956468D+02 E-N=-2.449536195418D+03 KE= 6.240478019743D+02 Exact polarizability: 102.675 -1.226 85.386 0.157 0.998 86.875 Approx polarizability: 131.090 -1.795 123.771 -0.007 -0.023 124.032 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 0.000656239 0.001367852 -0.000946050 2 14 0.000024744 -0.000004304 0.000058624 3 6 0.000207972 0.000267630 0.000002577 4 6 0.000880238 -0.002181006 -0.000627987 5 6 -0.003797481 -0.002217678 -0.000613521 6 1 0.001460271 -0.001607762 0.001589833 7 1 0.002322801 0.003839741 -0.001003380 8 1 0.000859509 0.001922719 -0.000496328 9 1 -0.001730160 0.000244662 0.001112703 10 1 -0.000111531 -0.000159342 0.000121486 11 1 -0.000082942 -0.000103886 -0.000131527 12 9 0.000003535 0.000009177 -0.000004596 13 6 0.000169960 -0.000164945 -0.000020295 14 6 -0.000035102 -0.000043011 0.000046904 15 1 -0.000030998 0.000021746 -0.000059448 16 1 0.000075457 0.000013126 -0.000001595 17 1 -0.000005744 0.000006267 0.000011212 18 1 -0.000087402 0.000102950 0.000175546 19 1 -0.000091431 0.000065742 -0.000162788 20 1 0.000005985 0.000122058 0.000049511 21 1 -0.000693921 -0.001501734 0.000899118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003839741 RMS 0.001055088 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 486.5466103795 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000036 0.000058 0.000042 Rot= 1.000000 -0.000002 0.000001 -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) = -626.034402446 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 0.63058307D+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= 6.63D+01 1.75D+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= 4.47D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.80D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.05D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.13D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.74D-10 1.48D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.98D-13 5.48D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.16D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.76 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 -- -66.10967 -24.64783 -10.17204 -10.17108 -10.17074 Alpha occ. eigenvalues -- -10.16108 -10.15316 -10.15255 -5.27964 -3.64044 Alpha occ. eigenvalues -- -3.63691 -3.63624 -1.16477 -0.80765 -0.76292 Alpha occ. eigenvalues -- -0.71189 -0.65115 -0.62390 -0.56968 -0.51303 Alpha occ. eigenvalues -- -0.47234 -0.46836 -0.45082 -0.43865 -0.43129 Alpha occ. eigenvalues -- -0.42217 -0.41143 -0.37846 -0.37622 -0.36798 Alpha occ. eigenvalues -- -0.35921 -0.35474 -0.34043 -0.33020 -0.28899 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00843 0.00787 0.01411 0.01731 0.02552 Alpha virt. eigenvalues -- 0.03855 0.04256 0.04936 0.05358 0.05665 Alpha virt. eigenvalues -- 0.06875 0.07174 0.07507 0.08863 0.09004 Alpha virt. eigenvalues -- 0.09887 0.10220 0.10443 0.10892 0.12177 Alpha virt. eigenvalues -- 0.12245 0.12922 0.13104 0.13620 0.14209 Alpha virt. eigenvalues -- 0.14386 0.14924 0.15249 0.16138 0.17417 Alpha virt. eigenvalues -- 0.17586 0.18210 0.19590 0.20308 0.20766 Alpha virt. eigenvalues -- 0.21173 0.21910 0.22978 0.23748 0.24714 Alpha virt. eigenvalues -- 0.25491 0.26345 0.27762 0.28749 0.29134 Alpha virt. eigenvalues -- 0.29807 0.30378 0.31740 0.33200 0.34105 Alpha virt. eigenvalues -- 0.34232 0.34824 0.35650 0.36657 0.38194 Alpha virt. eigenvalues -- 0.38775 0.39369 0.41725 0.42021 0.43346 Alpha virt. eigenvalues -- 0.44567 0.46479 0.46944 0.47241 0.48654 Alpha virt. eigenvalues -- 0.52122 0.53043 0.53797 0.54472 0.55787 Alpha virt. eigenvalues -- 0.56758 0.57619 0.59120 0.60164 0.61166 Alpha virt. eigenvalues -- 0.62010 0.62472 0.63697 0.64057 0.65539 Alpha virt. eigenvalues -- 0.66414 0.67356 0.67761 0.70190 0.71207 Alpha virt. eigenvalues -- 0.71383 0.72950 0.73654 0.74185 0.74889 Alpha virt. eigenvalues -- 0.75065 0.75336 0.77335 0.78792 0.81006 Alpha virt. eigenvalues -- 0.82267 0.84560 0.87340 0.89114 0.90699 Alpha virt. eigenvalues -- 0.91392 0.93587 0.95351 0.96955 1.01118 Alpha virt. eigenvalues -- 1.02390 1.04580 1.05705 1.07060 1.09984 Alpha virt. eigenvalues -- 1.12115 1.14531 1.17280 1.18955 1.20866 Alpha virt. eigenvalues -- 1.23261 1.23715 1.25504 1.27694 1.29217 Alpha virt. eigenvalues -- 1.30089 1.31270 1.31616 1.34068 1.38580 Alpha virt. eigenvalues -- 1.38825 1.39727 1.39997 1.41719 1.45649 Alpha virt. eigenvalues -- 1.47307 1.48566 1.49191 1.50195 1.52287 Alpha virt. eigenvalues -- 1.57980 1.66634 1.67278 1.69478 1.70827 Alpha virt. eigenvalues -- 1.72910 1.76138 1.79993 1.81842 1.83346 Alpha virt. eigenvalues -- 1.84217 1.85625 1.86178 1.88201 1.89859 Alpha virt. eigenvalues -- 1.92617 1.94733 1.96192 1.99008 2.01723 Alpha virt. eigenvalues -- 2.04212 2.07566 2.09326 2.13545 2.14666 Alpha virt. eigenvalues -- 2.16232 2.17639 2.21090 2.22216 2.23628 Alpha virt. eigenvalues -- 2.25077 2.25964 2.26493 2.28027 2.30167 Alpha virt. eigenvalues -- 2.32098 2.32912 2.35583 2.36165 2.37928 Alpha virt. eigenvalues -- 2.40133 2.41847 2.44402 2.44805 2.46880 Alpha virt. eigenvalues -- 2.52105 2.55786 2.56834 2.61259 2.64102 Alpha virt. eigenvalues -- 2.72539 2.74203 2.74788 2.77044 2.78317 Alpha virt. eigenvalues -- 2.80579 2.81588 2.82755 2.83663 2.85121 Alpha virt. eigenvalues -- 2.86555 2.89611 2.91865 2.99925 3.02737 Alpha virt. eigenvalues -- 3.11897 3.20018 3.21932 3.23073 3.25840 Alpha virt. eigenvalues -- 3.27615 3.28632 3.32013 3.34337 3.38600 Alpha virt. eigenvalues -- 3.38814 3.41023 3.44274 3.45094 3.45785 Alpha virt. eigenvalues -- 3.49134 3.51531 3.53124 3.55031 3.55885 Alpha virt. eigenvalues -- 3.56917 3.59734 3.61092 3.62693 3.63844 Alpha virt. eigenvalues -- 3.64825 3.66689 3.68741 3.74373 3.75845 Alpha virt. eigenvalues -- 3.79447 3.81477 3.86295 3.89807 3.92600 Alpha virt. eigenvalues -- 4.18589 4.19203 4.21295 4.22543 4.23355 Alpha virt. eigenvalues -- 4.27346 4.31377 4.39536 4.41577 4.42534 Alpha virt. eigenvalues -- 4.46284 5.98009 6.39844 6.43014 6.48868 Alpha virt. eigenvalues -- 9.10148 9.10413 9.22898 9.28028 9.46732 Alpha virt. eigenvalues -- 11.54147 11.68300 11.73869 23.84771 23.89930 Alpha virt. eigenvalues -- 23.96471 23.99100 24.01523 24.04998 66.89881 Alpha virt. eigenvalues -- 141.47704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.569290 0.297478 0.092956 -0.118401 0.135637 -0.027466 2 Si 0.297478 11.496622 0.258438 -0.067105 -0.130387 -0.003049 3 C 0.092956 0.258438 5.709656 0.047594 -0.023243 0.011751 4 C -0.118401 -0.067105 0.047594 5.389411 0.107873 -0.037477 5 C 0.135637 -0.130387 -0.023243 0.107873 5.474928 0.411473 6 H -0.027466 -0.003049 0.011751 -0.037477 0.411473 0.606514 7 H -0.058794 0.025351 -0.015460 -0.033754 0.417742 -0.039493 8 H -0.000846 0.023651 -0.075570 0.468236 -0.075770 -0.008179 9 H 0.013355 0.002063 -0.017778 0.387188 -0.027458 -0.000993 10 H -0.010121 -0.016064 0.392706 -0.040056 0.015245 -0.000181 11 H -0.005470 -0.024453 0.394851 -0.029288 0.016834 -0.000183 12 F 0.034520 0.308702 0.027472 -0.020969 -0.021127 -0.000085 13 C -0.042661 0.287991 -0.028006 0.030080 -0.034573 -0.001344 14 C -0.020088 -0.043676 -0.017328 0.021363 0.033941 0.000587 15 H -0.002727 0.006735 -0.002707 -0.001664 -0.000454 0.000027 16 H 0.001409 -0.002517 0.000429 0.001055 -0.000646 -0.000002 17 H -0.002163 0.006429 0.000549 -0.004271 0.000616 0.000003 18 H -0.008931 -0.022857 -0.000555 -0.000520 0.000994 -0.000000 19 H 0.001379 -0.008275 -0.013287 -0.000714 -0.000792 0.000010 20 H 0.390861 -0.045940 -0.003132 0.014538 0.005526 -0.001849 21 H 0.397404 0.019594 -0.016333 0.021485 -0.086255 -0.011239 7 8 9 10 11 12 1 C -0.058794 -0.000846 0.013355 -0.010121 -0.005470 0.034520 2 Si 0.025351 0.023651 0.002063 -0.016064 -0.024453 0.308702 3 C -0.015460 -0.075570 -0.017778 0.392706 0.394851 0.027472 4 C -0.033754 0.468236 0.387188 -0.040056 -0.029288 -0.020969 5 C 0.417742 -0.075770 -0.027458 0.015245 0.016834 -0.021127 6 H -0.039493 -0.008179 -0.000993 -0.000181 -0.000183 -0.000085 7 H 0.593007 0.007943 -0.008214 0.000925 -0.000208 -0.000985 8 H 0.007943 0.599932 -0.040050 0.007424 -0.010781 -0.000141 9 H -0.008214 -0.040050 0.604564 -0.011747 -0.000578 -0.000024 10 H 0.000925 0.007424 -0.011747 0.561300 -0.030161 -0.002437 11 H -0.000208 -0.010781 -0.000578 -0.030161 0.572526 0.000761 12 F -0.000985 -0.000141 -0.000024 -0.002437 0.000761 9.230670 13 C -0.000022 -0.001006 -0.000651 -0.003014 0.007350 -0.063586 14 C -0.000450 -0.000195 -0.000060 0.003394 -0.006282 0.014844 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000876 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000395 19 H 0.000005 0.000038 -0.000004 0.000087 0.000714 0.000989 20 H -0.009025 -0.000135 -0.000193 -0.000028 0.000028 -0.001225 21 H 0.007807 0.000614 -0.000098 -0.000171 -0.000105 0.000806 13 14 15 16 17 18 1 C -0.042661 -0.020088 -0.002727 0.001409 -0.002163 -0.008931 2 Si 0.287991 -0.043676 0.006735 -0.002517 0.006429 -0.022857 3 C -0.028006 -0.017328 -0.002707 0.000429 0.000549 -0.000555 4 C 0.030080 0.021363 -0.001664 0.001055 -0.004271 -0.000520 5 C -0.034573 0.033941 -0.000454 -0.000646 0.000616 0.000994 6 H -0.001344 0.000587 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000022 -0.000450 0.000005 0.000000 0.000006 0.000010 8 H -0.001006 -0.000195 -0.000040 -0.000010 0.000144 0.000008 9 H -0.000651 -0.000060 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003014 0.003394 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007350 -0.006282 0.000119 -0.000100 0.000876 -0.000055 12 F -0.063586 0.014844 -0.000052 -0.000153 -0.000047 -0.000395 13 C 5.911336 -0.213355 -0.056906 -0.007566 -0.063272 0.408126 14 C -0.213355 5.461782 0.426699 0.384191 0.430472 -0.037753 15 H -0.056906 0.426699 0.575521 -0.031029 -0.034854 -0.005479 16 H -0.007566 0.384191 -0.031029 0.579837 -0.031268 -0.007509 17 H -0.063272 0.430472 -0.034854 -0.031268 0.573441 0.007672 18 H 0.408126 -0.037753 -0.005479 -0.007509 0.007672 0.572353 19 H 0.393508 -0.035541 0.007518 -0.008100 -0.004789 -0.031803 20 H -0.000889 0.004170 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006375 -0.009437 0.002351 -0.000076 0.000162 0.000774 19 20 21 1 C 0.001379 0.390861 0.397404 2 Si -0.008275 -0.045940 0.019594 3 C -0.013287 -0.003132 -0.016333 4 C -0.000714 0.014538 0.021485 5 C -0.000792 0.005526 -0.086255 6 H 0.000010 -0.001849 -0.011239 7 H 0.000005 -0.009025 0.007807 8 H 0.000038 -0.000135 0.000614 9 H -0.000004 -0.000193 -0.000098 10 H 0.000087 -0.000028 -0.000171 11 H 0.000714 0.000028 -0.000105 12 F 0.000989 -0.001225 0.000806 13 C 0.393508 -0.000889 0.006375 14 C -0.035541 0.004170 -0.009437 15 H 0.007518 -0.000064 0.002351 16 H -0.008100 -0.000002 -0.000076 17 H -0.004789 -0.000017 0.000162 18 H -0.031803 0.000080 0.000774 19 H 0.571038 -0.000090 -0.000057 20 H -0.000090 0.559357 -0.031194 21 H -0.000057 -0.031194 0.581172 Mulliken charges: 1 1 C -0.636624 2 Si 1.631267 3 C -0.723004 4 C -0.134605 5 C -0.220104 6 H 0.101176 7 H 0.113605 8 H 0.104732 9 H 0.100641 10 H 0.132978 11 H 0.113605 12 F -0.507537 13 C -0.527913 14 C -0.397278 15 H 0.117031 16 H 0.122055 17 H 0.120281 18 H 0.125882 19 H 0.128164 20 H 0.119224 21 H 0.116423 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.400976 2 Si 1.631267 3 C -0.476422 4 C 0.070768 5 C -0.005323 12 F -0.507537 13 C -0.273867 14 C -0.037911 APT charges: 1 1 C -0.291263 2 Si 1.589922 3 C -0.290269 4 C 0.112618 5 C 0.121235 6 H -0.059011 7 H -0.041448 8 H -0.042344 9 H -0.052699 10 H -0.016214 11 H -0.003495 12 F -0.713512 13 C -0.273112 14 C 0.085047 15 H -0.014368 16 H -0.033086 17 H -0.014706 18 H -0.021504 19 H -0.022511 20 H -0.010393 21 H -0.008887 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310543 2 Si 1.589922 3 C -0.309979 4 C 0.017575 5 C 0.020776 12 F -0.713512 13 C -0.317127 14 C 0.022887 Electronic spatial extent (au): = 1261.2856 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1660 Y= -1.8957 Z= 0.2158 Tot= 1.9152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2698 YY= -63.2985 ZZ= -57.1750 XY= 0.8885 XZ= -0.1881 YZ= 0.5897 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6446 YY= -4.3841 ZZ= 1.7395 XY= 0.8885 XZ= -0.1881 YZ= 0.5897 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7457 YYY= 2.5363 ZZZ= -2.0125 XYY= 1.7722 XXY= 7.0596 XXZ= -1.7021 XZZ= -2.3644 YZZ= 6.5557 YYZ= 1.9036 XYZ= -1.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.8970 YYYY= -476.9411 ZZZZ= -333.2835 XXXY= -3.3169 XXXZ= -3.3510 YYYX= -1.5194 YYYZ= 0.3196 ZZZX= 0.8450 ZZZY= -3.2742 XXYY= -232.4368 XXZZ= -211.1691 YYZZ= -123.8097 XXYZ= -2.3770 YYXZ= 1.2015 ZZXY= -1.3460 N-N= 4.865466103795D+02 E-N=-2.449387957756D+03 KE= 6.240275345522D+02 Exact polarizability: 102.827 -1.133 85.494 0.266 0.912 86.967 Approx polarizability: 131.238 -1.688 124.041 0.095 -0.162 124.176 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 -0.000641076 -0.001342212 0.000930428 2 14 -0.000025006 0.000004607 -0.000057290 3 6 -0.000207912 -0.000265358 -0.000001724 4 6 -0.000896554 0.002228896 0.000639109 5 6 0.003662754 0.002091344 0.000618019 6 1 -0.001425458 0.001566906 -0.001553241 7 1 -0.002226232 -0.003680300 0.000962527 8 1 -0.000877065 -0.001961288 0.000503795 9 1 0.001764402 -0.000247350 -0.001136705 10 1 0.000111702 0.000163423 -0.000119952 11 1 0.000082690 0.000107663 0.000130535 12 9 -0.000003320 -0.000008951 0.000009674 13 6 -0.000169450 0.000164816 0.000021474 14 6 0.000034989 0.000042869 -0.000048815 15 1 0.000031065 -0.000023678 0.000056871 16 1 -0.000075541 -0.000013236 -0.000000604 17 1 0.000005623 -0.000004804 -0.000014134 18 1 0.000087355 -0.000104286 -0.000173133 19 1 0.000091274 -0.000063749 0.000164244 20 1 -0.000005738 -0.000126305 -0.000047160 21 1 0.000681500 0.001470994 -0.000883918 ------------------------------------------------------------------- Cartesian Forces: Max 0.003680300 RMS 0.001030395 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 486.5686493215 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000061 -0.000021 0.000046 Rot= 1.000000 -0.000012 0.000008 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) = -626.034402437 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 0.62888916D+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= 6.62D+01 1.74D+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= 4.47D+00 2.53D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.81D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.14D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.10D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.63D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64782 -10.17175 -10.17043 -10.17017 Alpha occ. eigenvalues -- -10.16099 -10.15391 -10.15255 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80771 -0.76302 Alpha occ. eigenvalues -- -0.71171 -0.65112 -0.62405 -0.56999 -0.51294 Alpha occ. eigenvalues -- -0.47203 -0.46877 -0.45093 -0.43879 -0.43109 Alpha occ. eigenvalues -- -0.42217 -0.41140 -0.37846 -0.37625 -0.36780 Alpha occ. eigenvalues -- -0.35934 -0.35476 -0.34036 -0.33043 -0.28900 Alpha occ. eigenvalues -- -0.28350 Alpha virt. eigenvalues -- -0.00840 0.00792 0.01417 0.01729 0.02551 Alpha virt. eigenvalues -- 0.03856 0.04261 0.04941 0.05356 0.05669 Alpha virt. eigenvalues -- 0.06879 0.07173 0.07512 0.08870 0.09004 Alpha virt. eigenvalues -- 0.09885 0.10224 0.10445 0.10899 0.12175 Alpha virt. eigenvalues -- 0.12254 0.12928 0.13100 0.13618 0.14216 Alpha virt. eigenvalues -- 0.14388 0.14942 0.15259 0.16150 0.17428 Alpha virt. eigenvalues -- 0.17607 0.18212 0.19563 0.20353 0.20767 Alpha virt. eigenvalues -- 0.21162 0.21930 0.22972 0.23777 0.24755 Alpha virt. eigenvalues -- 0.25453 0.26338 0.27759 0.28750 0.29165 Alpha virt. eigenvalues -- 0.29806 0.30385 0.31735 0.33214 0.34104 Alpha virt. eigenvalues -- 0.34250 0.34813 0.35668 0.36659 0.38196 Alpha virt. eigenvalues -- 0.38772 0.39375 0.41729 0.42028 0.43328 Alpha virt. eigenvalues -- 0.44574 0.46487 0.46959 0.47237 0.48653 Alpha virt. eigenvalues -- 0.52122 0.53043 0.53789 0.54478 0.55808 Alpha virt. eigenvalues -- 0.56772 0.57625 0.59124 0.60151 0.61177 Alpha virt. eigenvalues -- 0.62011 0.62526 0.63780 0.64042 0.65569 Alpha virt. eigenvalues -- 0.66349 0.67400 0.67744 0.70181 0.71117 Alpha virt. eigenvalues -- 0.71558 0.72960 0.73661 0.74175 0.74993 Alpha virt. eigenvalues -- 0.75080 0.75303 0.77308 0.78797 0.81025 Alpha virt. eigenvalues -- 0.82265 0.84576 0.87355 0.89125 0.90719 Alpha virt. eigenvalues -- 0.91391 0.93604 0.95346 0.96951 1.01122 Alpha virt. eigenvalues -- 1.02385 1.04588 1.05737 1.07083 1.09976 Alpha virt. eigenvalues -- 1.12119 1.14512 1.17286 1.18967 1.20853 Alpha virt. eigenvalues -- 1.23265 1.23719 1.25516 1.27673 1.29239 Alpha virt. eigenvalues -- 1.30095 1.31252 1.31618 1.34058 1.38604 Alpha virt. eigenvalues -- 1.38818 1.39741 1.39990 1.41709 1.45671 Alpha virt. eigenvalues -- 1.47394 1.48595 1.49186 1.50201 1.52298 Alpha virt. eigenvalues -- 1.58041 1.66645 1.67261 1.69414 1.70830 Alpha virt. eigenvalues -- 1.72998 1.76258 1.79916 1.81858 1.83348 Alpha virt. eigenvalues -- 1.84206 1.85620 1.86195 1.88333 1.89860 Alpha virt. eigenvalues -- 1.92638 1.94745 1.96237 1.99009 2.01687 Alpha virt. eigenvalues -- 2.04195 2.07673 2.09512 2.13502 2.14652 Alpha virt. eigenvalues -- 2.16246 2.17713 2.21159 2.22048 2.23676 Alpha virt. eigenvalues -- 2.25239 2.25952 2.26598 2.28063 2.30264 Alpha virt. eigenvalues -- 2.32239 2.33049 2.35458 2.36239 2.38227 Alpha virt. eigenvalues -- 2.40389 2.41728 2.44504 2.44870 2.47046 Alpha virt. eigenvalues -- 2.52119 2.55789 2.56831 2.61373 2.64101 Alpha virt. eigenvalues -- 2.72547 2.74212 2.74770 2.76984 2.78328 Alpha virt. eigenvalues -- 2.80605 2.81578 2.82795 2.83676 2.85094 Alpha virt. eigenvalues -- 2.86564 2.89593 2.91895 2.99906 3.02710 Alpha virt. eigenvalues -- 3.11924 3.20001 3.22032 3.23081 3.25834 Alpha virt. eigenvalues -- 3.27548 3.28676 3.31995 3.34328 3.38577 Alpha virt. eigenvalues -- 3.38816 3.41023 3.44209 3.44970 3.45896 Alpha virt. eigenvalues -- 3.49125 3.51571 3.53082 3.55005 3.55866 Alpha virt. eigenvalues -- 3.57038 3.59706 3.61083 3.62658 3.63835 Alpha virt. eigenvalues -- 3.64860 3.66565 3.68776 3.74331 3.75942 Alpha virt. eigenvalues -- 3.79494 3.81466 3.86270 3.89756 3.92592 Alpha virt. eigenvalues -- 4.18824 4.19193 4.21260 4.22963 4.23611 Alpha virt. eigenvalues -- 4.27556 4.31356 4.39623 4.41882 4.42491 Alpha virt. eigenvalues -- 4.46225 5.98006 6.39844 6.43017 6.48866 Alpha virt. eigenvalues -- 9.10148 9.10414 9.22892 9.28032 9.46732 Alpha virt. eigenvalues -- 11.54155 11.68307 11.73876 23.84868 23.90025 Alpha virt. eigenvalues -- 23.96643 23.98792 24.01923 24.05075 66.89881 Alpha virt. eigenvalues -- 141.47704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.574659 0.296759 0.092988 -0.119124 0.137186 -0.027058 2 Si 0.296759 11.496724 0.258765 -0.067809 -0.130065 -0.003271 3 C 0.092988 0.258765 5.709975 0.046849 -0.023833 0.011685 4 C -0.119124 -0.067809 0.046849 5.391905 0.111258 -0.037031 5 C 0.137186 -0.130065 -0.023833 0.111258 5.462552 0.412289 6 H -0.027058 -0.003271 0.011685 -0.037031 0.412289 0.606051 7 H -0.058482 0.025382 -0.015589 -0.032888 0.417916 -0.040018 8 H -0.000888 0.023632 -0.075839 0.468337 -0.075923 -0.008187 9 H 0.013400 0.002223 -0.018057 0.386515 -0.027433 -0.000992 10 H -0.010178 -0.016169 0.392645 -0.040046 0.015361 -0.000184 11 H -0.005409 -0.024236 0.394861 -0.029305 0.016618 -0.000179 12 F 0.034625 0.308704 0.027429 -0.020958 -0.021214 -0.000086 13 C -0.043027 0.287468 -0.027833 0.029864 -0.033781 -0.001338 14 C -0.020083 -0.043706 -0.017445 0.021595 0.033725 0.000583 15 H -0.002712 0.006722 -0.002701 -0.001662 -0.000446 0.000026 16 H 0.001406 -0.002534 0.000432 0.001054 -0.000640 -0.000002 17 H -0.002139 0.006441 0.000513 -0.004252 0.000587 0.000003 18 H -0.008931 -0.022830 -0.000559 -0.000523 0.000976 -0.000000 19 H 0.001376 -0.008265 -0.013276 -0.000721 -0.000784 0.000011 20 H 0.390324 -0.046250 -0.003115 0.014611 0.005562 -0.001852 21 H 0.396926 0.019646 -0.016238 0.021323 -0.086480 -0.011247 7 8 9 10 11 12 1 C -0.058482 -0.000888 0.013400 -0.010178 -0.005409 0.034625 2 Si 0.025382 0.023632 0.002223 -0.016169 -0.024236 0.308704 3 C -0.015589 -0.075839 -0.018057 0.392645 0.394861 0.027429 4 C -0.032888 0.468337 0.386515 -0.040046 -0.029305 -0.020958 5 C 0.417916 -0.075923 -0.027433 0.015361 0.016618 -0.021214 6 H -0.040018 -0.008187 -0.000992 -0.000184 -0.000179 -0.000086 7 H 0.592580 0.007951 -0.008206 0.000924 -0.000211 -0.000985 8 H 0.007951 0.599964 -0.039810 0.007416 -0.010790 -0.000140 9 H -0.008206 -0.039810 0.604985 -0.011756 -0.000574 -0.000025 10 H 0.000924 0.007416 -0.011756 0.561422 -0.030156 -0.002436 11 H -0.000211 -0.010790 -0.000574 -0.030156 0.572457 0.000764 12 F -0.000985 -0.000140 -0.000025 -0.002436 0.000764 9.230762 13 C 0.000003 -0.000992 -0.000666 -0.003005 0.007353 -0.063644 14 C -0.000453 -0.000209 -0.000056 0.003386 -0.006296 0.014807 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000119 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000144 0.000031 -0.000000 0.000876 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000393 19 H 0.000005 0.000038 -0.000004 0.000087 0.000714 0.000992 20 H -0.009001 -0.000133 -0.000196 -0.000029 0.000028 -0.001213 21 H 0.007820 0.000615 -0.000093 -0.000170 -0.000107 0.000812 13 14 15 16 17 18 1 C -0.043027 -0.020083 -0.002712 0.001406 -0.002139 -0.008931 2 Si 0.287468 -0.043706 0.006722 -0.002534 0.006441 -0.022830 3 C -0.027833 -0.017445 -0.002701 0.000432 0.000513 -0.000559 4 C 0.029864 0.021595 -0.001662 0.001054 -0.004252 -0.000523 5 C -0.033781 0.033725 -0.000446 -0.000640 0.000587 0.000976 6 H -0.001338 0.000583 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000453 0.000005 0.000000 0.000007 0.000010 8 H -0.000992 -0.000209 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000666 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003005 0.003386 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007353 -0.006296 0.000119 -0.000101 0.000876 -0.000055 12 F -0.063644 0.014807 -0.000051 -0.000153 -0.000047 -0.000393 13 C 5.909612 -0.211077 -0.056789 -0.007516 -0.063119 0.408160 14 C -0.211077 5.457733 0.426906 0.384436 0.430613 -0.037742 15 H -0.056789 0.426906 0.575419 -0.031076 -0.034883 -0.005478 16 H -0.007516 0.384436 -0.031076 0.579834 -0.031308 -0.007509 17 H -0.063119 0.430613 -0.034883 -0.031308 0.573425 0.007676 18 H 0.408160 -0.037742 -0.005478 -0.007509 0.007676 0.572360 19 H 0.393493 -0.035518 0.007522 -0.008102 -0.004789 -0.031803 20 H -0.000875 0.004174 -0.000065 -0.000002 -0.000017 0.000080 21 H 0.006392 -0.009576 0.002362 -0.000075 0.000165 0.000777 19 20 21 1 C 0.001376 0.390324 0.396926 2 Si -0.008265 -0.046250 0.019646 3 C -0.013276 -0.003115 -0.016238 4 C -0.000721 0.014611 0.021323 5 C -0.000784 0.005562 -0.086480 6 H 0.000011 -0.001852 -0.011247 7 H 0.000005 -0.009001 0.007820 8 H 0.000038 -0.000133 0.000615 9 H -0.000004 -0.000196 -0.000093 10 H 0.000087 -0.000029 -0.000170 11 H 0.000714 0.000028 -0.000107 12 F 0.000992 -0.001213 0.000812 13 C 0.393493 -0.000875 0.006392 14 C -0.035518 0.004174 -0.009576 15 H 0.007522 -0.000065 0.002362 16 H -0.008102 -0.000002 -0.000075 17 H -0.004789 -0.000017 0.000165 18 H -0.031803 0.000080 0.000777 19 H 0.571076 -0.000091 -0.000057 20 H -0.000091 0.559480 -0.030920 21 H -0.000057 -0.030920 0.581451 Mulliken charges: 1 1 C -0.641618 2 Si 1.632668 3 C -0.721660 4 C -0.138992 5 C -0.213433 6 H 0.100799 7 H 0.113229 8 H 0.104854 9 H 0.100709 10 H 0.132967 11 H 0.113629 12 F -0.507547 13 C -0.528683 14 C -0.395798 15 H 0.116854 16 H 0.121864 17 H 0.120075 18 H 0.125818 19 H 0.128093 20 H 0.119499 21 H 0.116674 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.405445 2 Si 1.632668 3 C -0.475064 4 C 0.066571 5 C 0.000596 12 F -0.507547 13 C -0.274772 14 C -0.037006 APT charges: 1 1 C -0.287910 2 Si 1.590057 3 C -0.290730 4 C 0.116448 5 C 0.114016 6 H -0.056432 7 H -0.039153 8 H -0.043170 9 H -0.054197 10 H -0.016332 11 H -0.003290 12 F -0.713691 13 C -0.272720 14 C 0.083558 15 H -0.013889 16 H -0.032669 17 H -0.014315 18 H -0.021548 19 H -0.022454 20 H -0.011408 21 H -0.010172 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309490 2 Si 1.590057 3 C -0.310352 4 C 0.019081 5 C 0.018431 12 F -0.713691 13 C -0.316721 14 C 0.022685 Electronic spatial extent (au): = 1261.1789 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1559 Y= -1.8902 Z= 0.2176 Tot= 1.9091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2229 YY= -63.3013 ZZ= -57.1818 XY= 0.9099 XZ= -0.1657 YZ= 0.5852 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6791 YY= -4.3993 ZZ= 1.7202 XY= 0.9099 XZ= -0.1657 YZ= 0.5852 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5443 YYY= 2.5542 ZZZ= -2.0295 XYY= 1.7445 XXY= 7.0817 XXZ= -1.6202 XZZ= -2.3479 YZZ= 6.5713 YYZ= 1.9257 XYZ= -1.0123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.7151 YYYY= -476.9345 ZZZZ= -333.4822 XXXY= -3.1320 XXXZ= -2.9810 YYYX= -1.3182 YYYZ= 0.2336 ZZZX= 1.0128 ZZZY= -3.3181 XXYY= -232.3587 XXZZ= -211.0238 YYZZ= -123.8324 XXYZ= -2.4232 YYXZ= 1.2754 ZZXY= -1.2713 N-N= 4.865686493215D+02 E-N=-2.449439524557D+03 KE= 6.240354513977D+02 Exact polarizability: 102.690 -1.149 85.470 0.159 0.955 86.973 Approx polarizability: 131.109 -1.665 123.996 -0.033 -0.102 124.148 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 -0.001605748 -0.002519818 0.003646039 2 14 -0.000103863 -0.000031131 -0.000026216 3 6 0.000023800 0.000004493 0.000034473 4 6 0.000292402 0.000080588 -0.000205744 5 6 -0.001626073 0.000266014 -0.000982488 6 1 0.001151876 -0.001177377 0.001231594 7 1 0.000500682 0.000872398 -0.000246026 8 1 -0.000042264 -0.000119248 0.000030680 9 1 -0.000252807 0.000049577 0.000163959 10 1 0.000004872 0.000009830 -0.000005323 11 1 -0.000016024 -0.000012017 -0.000015601 12 9 0.000007464 0.000003387 0.000003664 13 6 -0.000106101 0.000118656 0.000040403 14 6 0.000096393 0.001131195 -0.000243807 15 1 0.000533127 -0.000438630 0.001053064 16 1 -0.001046137 -0.000176215 0.000025377 17 1 0.000415629 -0.000513607 -0.000847156 18 1 0.000069302 -0.000079037 -0.000133899 19 1 0.000060270 -0.000038768 0.000108548 20 1 -0.000274284 -0.001501109 -0.001229190 21 1 0.001917483 0.004070818 -0.002402353 ------------------------------------------------------------------- Cartesian Forces: Max 0.004070818 RMS 0.001028248 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 486.5902562307 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000061 0.000021 -0.000046 Rot= 1.000000 0.000012 -0.000008 -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) = -626.034401082 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 0.63053011D+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= 6.63D+01 1.75D+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= 4.45D+00 2.61D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.74D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.03D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.06D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.08D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.18D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64783 -10.17172 -10.17133 -10.17127 Alpha occ. eigenvalues -- -10.16100 -10.15256 -10.15165 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63622 -1.16476 -0.80769 -0.76281 Alpha occ. eigenvalues -- -0.71228 -0.65138 -0.62382 -0.57008 -0.51318 Alpha occ. eigenvalues -- -0.47228 -0.46844 -0.45076 -0.43859 -0.43156 Alpha occ. eigenvalues -- -0.42215 -0.41166 -0.37841 -0.37625 -0.36842 Alpha occ. eigenvalues -- -0.35909 -0.35468 -0.34040 -0.33045 -0.28891 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00844 0.00789 0.01411 0.01742 0.02566 Alpha virt. eigenvalues -- 0.03855 0.04257 0.04937 0.05366 0.05666 Alpha virt. eigenvalues -- 0.06870 0.07188 0.07505 0.08867 0.09009 Alpha virt. eigenvalues -- 0.09898 0.10220 0.10447 0.10897 0.12187 Alpha virt. eigenvalues -- 0.12245 0.12922 0.13111 0.13641 0.14203 Alpha virt. eigenvalues -- 0.14393 0.14939 0.15251 0.16141 0.17418 Alpha virt. eigenvalues -- 0.17587 0.18219 0.19568 0.20316 0.20787 Alpha virt. eigenvalues -- 0.21203 0.21901 0.22987 0.23754 0.24723 Alpha virt. eigenvalues -- 0.25473 0.26370 0.27796 0.28781 0.29155 Alpha virt. eigenvalues -- 0.29843 0.30369 0.31748 0.33197 0.34123 Alpha virt. eigenvalues -- 0.34227 0.34826 0.35663 0.36660 0.38198 Alpha virt. eigenvalues -- 0.38780 0.39356 0.41736 0.42018 0.43346 Alpha virt. eigenvalues -- 0.44560 0.46484 0.46943 0.47246 0.48669 Alpha virt. eigenvalues -- 0.52116 0.53036 0.53813 0.54469 0.55798 Alpha virt. eigenvalues -- 0.56746 0.57581 0.59148 0.60171 0.61155 Alpha virt. eigenvalues -- 0.62018 0.62464 0.63741 0.64108 0.65516 Alpha virt. eigenvalues -- 0.66394 0.67391 0.67811 0.70191 0.71229 Alpha virt. eigenvalues -- 0.71487 0.72968 0.73711 0.74265 0.74933 Alpha virt. eigenvalues -- 0.75119 0.75336 0.77404 0.78789 0.81016 Alpha virt. eigenvalues -- 0.82269 0.84542 0.87333 0.89125 0.90692 Alpha virt. eigenvalues -- 0.91397 0.93580 0.95346 0.96962 1.01133 Alpha virt. eigenvalues -- 1.02405 1.04562 1.05701 1.07071 1.09988 Alpha virt. eigenvalues -- 1.12120 1.14561 1.17280 1.18951 1.20860 Alpha virt. eigenvalues -- 1.23246 1.23722 1.25501 1.27676 1.29216 Alpha virt. eigenvalues -- 1.30115 1.31264 1.31620 1.34048 1.38565 Alpha virt. eigenvalues -- 1.38849 1.39740 1.39980 1.41732 1.45607 Alpha virt. eigenvalues -- 1.47215 1.48562 1.49193 1.50196 1.52306 Alpha virt. eigenvalues -- 1.58019 1.66677 1.67362 1.69622 1.70890 Alpha virt. eigenvalues -- 1.72798 1.76165 1.79960 1.81826 1.83309 Alpha virt. eigenvalues -- 1.84585 1.85658 1.86301 1.88276 1.89864 Alpha virt. eigenvalues -- 1.92613 1.94756 1.96177 1.99010 2.01858 Alpha virt. eigenvalues -- 2.04235 2.07602 2.09403 2.13603 2.14878 Alpha virt. eigenvalues -- 2.16206 2.17646 2.21109 2.22350 2.23644 Alpha virt. eigenvalues -- 2.25175 2.26143 2.26494 2.28183 2.30146 Alpha virt. eigenvalues -- 2.32047 2.33018 2.36037 2.36372 2.37641 Alpha virt. eigenvalues -- 2.40331 2.41748 2.44488 2.45091 2.46884 Alpha virt. eigenvalues -- 2.52387 2.55851 2.56901 2.61347 2.64145 Alpha virt. eigenvalues -- 2.72543 2.74257 2.74747 2.77063 2.78295 Alpha virt. eigenvalues -- 2.80601 2.81594 2.82739 2.83657 2.85161 Alpha virt. eigenvalues -- 2.86587 2.89680 2.91917 2.99983 3.02779 Alpha virt. eigenvalues -- 3.11911 3.19996 3.21940 3.23074 3.25851 Alpha virt. eigenvalues -- 3.27599 3.28585 3.32038 3.34425 3.38628 Alpha virt. eigenvalues -- 3.38863 3.41063 3.44314 3.45077 3.45718 Alpha virt. eigenvalues -- 3.49127 3.51524 3.53040 3.55055 3.55900 Alpha virt. eigenvalues -- 3.56861 3.59763 3.61066 3.62676 3.63854 Alpha virt. eigenvalues -- 3.64857 3.66640 3.68731 3.74385 3.75754 Alpha virt. eigenvalues -- 3.79359 3.81506 3.86330 3.89895 3.92673 Alpha virt. eigenvalues -- 4.18826 4.19654 4.21201 4.22071 4.23293 Alpha virt. eigenvalues -- 4.28409 4.31330 4.39691 4.41749 4.42395 Alpha virt. eigenvalues -- 4.46371 5.98020 6.39849 6.43015 6.48874 Alpha virt. eigenvalues -- 9.10149 9.10414 9.22910 9.28031 9.46736 Alpha virt. eigenvalues -- 11.54137 11.68301 11.73862 23.85006 23.89896 Alpha virt. eigenvalues -- 23.96614 23.99454 24.01390 24.05297 66.89882 Alpha virt. eigenvalues -- 141.47710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.556668 0.299330 0.093186 -0.120151 0.141293 -0.027364 2 Si 0.299330 11.495916 0.258538 -0.066650 -0.130681 -0.003028 3 C 0.093186 0.258538 5.710418 0.045800 -0.022985 0.011784 4 C -0.120151 -0.066650 0.045800 5.394140 0.108786 -0.037740 5 C 0.141293 -0.130681 -0.022985 0.108786 5.466336 0.411977 6 H -0.027364 -0.003028 0.011784 -0.037740 0.411977 0.606668 7 H -0.058405 0.025240 -0.015519 -0.032974 0.417521 -0.039694 8 H -0.000663 0.023595 -0.075823 0.468488 -0.076374 -0.008180 9 H 0.013345 0.002173 -0.017939 0.386699 -0.027486 -0.000988 10 H -0.010073 -0.016220 0.392683 -0.040051 0.015284 -0.000182 11 H -0.005414 -0.024313 0.394890 -0.029429 0.016771 -0.000182 12 F 0.034270 0.308730 0.027512 -0.021040 -0.020968 -0.000084 13 C -0.042547 0.287343 -0.027570 0.030071 -0.034419 -0.001348 14 C -0.020004 -0.043161 -0.017561 0.021474 0.033699 0.000583 15 H -0.002752 0.006680 -0.002700 -0.001690 -0.000414 0.000027 16 H 0.001407 -0.002529 0.000433 0.001061 -0.000645 -0.000002 17 H -0.002167 0.006484 0.000579 -0.004313 0.000612 0.000003 18 H -0.008919 -0.022796 -0.000565 -0.000522 0.000964 -0.000000 19 H 0.001393 -0.008267 -0.013264 -0.000748 -0.000764 0.000010 20 H 0.391629 -0.045819 -0.003247 0.014689 0.005587 -0.001838 21 H 0.398206 0.019483 -0.016286 0.021350 -0.085139 -0.011226 7 8 9 10 11 12 1 C -0.058405 -0.000663 0.013345 -0.010073 -0.005414 0.034270 2 Si 0.025240 0.023595 0.002173 -0.016220 -0.024313 0.308730 3 C -0.015519 -0.075823 -0.017939 0.392683 0.394890 0.027512 4 C -0.032974 0.468488 0.386699 -0.040051 -0.029429 -0.021040 5 C 0.417521 -0.076374 -0.027486 0.015284 0.016771 -0.020968 6 H -0.039694 -0.008180 -0.000988 -0.000182 -0.000182 -0.000084 7 H 0.592643 0.007949 -0.008214 0.000921 -0.000212 -0.001003 8 H 0.007949 0.600162 -0.039825 0.007411 -0.010794 -0.000141 9 H -0.008214 -0.039825 0.604781 -0.011747 -0.000571 -0.000025 10 H 0.000921 0.007411 -0.011747 0.561379 -0.030150 -0.002434 11 H -0.000212 -0.010794 -0.000571 -0.030150 0.572505 0.000761 12 F -0.001003 -0.000141 -0.000025 -0.002434 0.000761 9.230694 13 C 0.000000 -0.000976 -0.000654 -0.003038 0.007319 -0.063482 14 C -0.000446 -0.000213 -0.000059 0.003405 -0.006293 0.014857 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000146 0.000031 0.000000 0.000877 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000400 19 H 0.000005 0.000039 -0.000004 0.000088 0.000715 0.000982 20 H -0.009033 -0.000134 -0.000194 -0.000027 0.000028 -0.001229 21 H 0.007839 0.000578 -0.000097 -0.000174 -0.000105 0.000791 13 14 15 16 17 18 1 C -0.042547 -0.020004 -0.002752 0.001407 -0.002167 -0.008919 2 Si 0.287343 -0.043161 0.006680 -0.002529 0.006484 -0.022796 3 C -0.027570 -0.017561 -0.002700 0.000433 0.000579 -0.000565 4 C 0.030071 0.021474 -0.001690 0.001061 -0.004313 -0.000522 5 C -0.034419 0.033699 -0.000414 -0.000645 0.000612 0.000964 6 H -0.001348 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000000 -0.000446 0.000005 0.000000 0.000006 0.000010 8 H -0.000976 -0.000213 -0.000040 -0.000009 0.000146 0.000008 9 H -0.000654 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003038 0.003405 -0.000029 0.000002 0.000000 -0.000051 11 H 0.007319 -0.006293 0.000118 -0.000100 0.000877 -0.000055 12 F -0.063482 0.014857 -0.000052 -0.000153 -0.000047 -0.000400 13 C 5.911910 -0.214920 -0.057097 -0.007631 -0.063410 0.408213 14 C -0.214920 5.465496 0.426576 0.383937 0.430280 -0.037779 15 H -0.057097 0.426576 0.575610 -0.030978 -0.034813 -0.005477 16 H -0.007631 0.383937 -0.030978 0.579895 -0.031229 -0.007510 17 H -0.063410 0.430280 -0.034813 -0.031229 0.573410 0.007669 18 H 0.408213 -0.037779 -0.005477 -0.007510 0.007669 0.572311 19 H 0.393525 -0.035522 0.007516 -0.008096 -0.004790 -0.031836 20 H -0.000917 0.004175 -0.000062 -0.000002 -0.000017 0.000079 21 H 0.006315 -0.009106 0.002313 -0.000079 0.000158 0.000769 19 20 21 1 C 0.001393 0.391629 0.398206 2 Si -0.008267 -0.045819 0.019483 3 C -0.013264 -0.003247 -0.016286 4 C -0.000748 0.014689 0.021350 5 C -0.000764 0.005587 -0.085139 6 H 0.000010 -0.001838 -0.011226 7 H 0.000005 -0.009033 0.007839 8 H 0.000039 -0.000134 0.000578 9 H -0.000004 -0.000194 -0.000097 10 H 0.000088 -0.000027 -0.000174 11 H 0.000715 0.000028 -0.000105 12 F 0.000982 -0.001229 0.000791 13 C 0.393525 -0.000917 0.006315 14 C -0.035522 0.004175 -0.009106 15 H 0.007516 -0.000062 0.002313 16 H -0.008096 -0.000002 -0.000079 17 H -0.004790 -0.000017 0.000158 18 H -0.031836 0.000079 0.000769 19 H 0.571024 -0.000090 -0.000059 20 H -0.000090 0.559681 -0.031683 21 H -0.000059 -0.031683 0.580455 Mulliken charges: 1 1 C -0.632269 2 Si 1.629951 3 C -0.722364 4 C -0.137250 5 C -0.218954 6 H 0.100806 7 H 0.113359 8 H 0.104796 9 H 0.100766 10 H 0.133003 11 H 0.113631 12 F -0.507539 13 C -0.526685 14 C -0.399418 15 H 0.117264 16 H 0.122229 17 H 0.120531 18 H 0.125879 19 H 0.128144 20 H 0.118422 21 H 0.115697 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.398150 2 Si 1.629951 3 C -0.475730 4 C 0.068313 5 C -0.004790 12 F -0.507539 13 C -0.272662 14 C -0.039394 APT charges: 1 1 C -0.294940 2 Si 1.590028 3 C -0.290685 4 C 0.115551 5 C 0.119669 6 H -0.058864 7 H -0.040138 8 H -0.043361 9 H -0.053722 10 H -0.016313 11 H -0.003340 12 F -0.713548 13 C -0.273999 14 C 0.086848 15 H -0.014960 16 H -0.033601 17 H -0.015125 18 H -0.021301 19 H -0.022401 20 H -0.009678 21 H -0.006119 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310736 2 Si 1.590028 3 C -0.310338 4 C 0.018469 5 C 0.020666 12 F -0.713548 13 C -0.317701 14 C 0.023161 Electronic spatial extent (au): = 1261.1876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1672 Y= -1.8892 Z= 0.2216 Tot= 1.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2612 YY= -63.3134 ZZ= -57.1549 XY= 0.8973 XZ= -0.1804 YZ= 0.5816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6486 YY= -4.4035 ZZ= 1.7549 XY= 0.8973 XZ= -0.1804 YZ= 0.5816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6784 YYY= 2.6267 ZZZ= -1.8777 XYY= 1.7714 XXY= 7.1356 XXZ= -1.6576 XZZ= -2.3441 YZZ= 6.5638 YYZ= 1.9306 XYZ= -1.0194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.7739 YYYY= -477.1196 ZZZZ= -332.8507 XXXY= -3.2149 XXXZ= -3.1983 YYYX= -1.4734 YYYZ= 0.2434 ZZZX= 0.9775 ZZZY= -3.3750 XXYY= -232.5687 XXZZ= -211.1285 YYZZ= -123.8090 XXYZ= -2.3957 YYXZ= 1.2569 ZZXY= -1.3375 N-N= 4.865902562307D+02 E-N=-2.449484640088D+03 KE= 6.240398876243D+02 Exact polarizability: 102.810 -1.209 85.411 0.264 0.954 86.869 Approx polarizability: 131.217 -1.818 123.817 0.121 -0.083 124.062 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 0.001703689 0.002700225 -0.003789131 2 14 0.000102152 0.000030304 0.000027555 3 6 -0.000023597 -0.000001327 -0.000033894 4 6 -0.000293172 -0.000079287 0.000205017 5 6 0.001596792 -0.000253409 0.000961955 6 1 -0.001129528 0.001152008 -0.001209095 7 1 -0.000496387 -0.000865159 0.000245871 8 1 0.000042150 0.000119868 -0.000033840 9 1 0.000253510 -0.000047442 -0.000166167 10 1 -0.000005048 -0.000006037 0.000007002 11 1 0.000015838 0.000016091 0.000014908 12 9 -0.000006954 -0.000003138 0.000001675 13 6 0.000106383 -0.000118701 -0.000039214 14 6 -0.000096730 -0.001119950 0.000237738 15 1 -0.000527056 0.000431892 -0.001043909 16 1 0.001036456 0.000174505 -0.000027351 17 1 -0.000411860 0.000510366 0.000836357 18 1 -0.000069230 0.000077559 0.000136188 19 1 -0.000060344 0.000040665 -0.000106971 20 1 0.000279490 0.001522490 0.001252552 21 1 -0.002016554 -0.004281523 0.002522754 ------------------------------------------------------------------- Cartesian Forces: Max 0.004281523 RMS 0.001064438 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 486.5113285574 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000025 -0.000087 0.000021 Rot= 1.000000 -0.000004 0.000002 -0.000011 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) = -626.034402255 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 0.63100308D+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= 6.64D+01 1.75D+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= 4.47D+00 2.69D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.57D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 4.97D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.43D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 4.99D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.83 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 -- -66.10971 -24.64788 -10.17247 -10.17180 -10.17079 Alpha occ. eigenvalues -- -10.16105 -10.15318 -10.15256 -5.27968 -3.64048 Alpha occ. eigenvalues -- -3.63695 -3.63628 -1.16482 -0.80771 -0.76251 Alpha occ. eigenvalues -- -0.71192 -0.65105 -0.62327 -0.56999 -0.51306 Alpha occ. eigenvalues -- -0.47210 -0.46867 -0.45052 -0.43830 -0.43125 Alpha occ. eigenvalues -- -0.42217 -0.41146 -0.37843 -0.37597 -0.36802 Alpha occ. eigenvalues -- -0.35874 -0.35476 -0.34038 -0.33041 -0.28895 Alpha occ. eigenvalues -- -0.28352 Alpha virt. eigenvalues -- -0.00852 0.00788 0.01407 0.01728 0.02546 Alpha virt. eigenvalues -- 0.03852 0.04256 0.04936 0.05355 0.05665 Alpha virt. eigenvalues -- 0.06868 0.07172 0.07496 0.08867 0.09001 Alpha virt. eigenvalues -- 0.09878 0.10212 0.10436 0.10892 0.12170 Alpha virt. eigenvalues -- 0.12236 0.12917 0.13097 0.13623 0.14192 Alpha virt. eigenvalues -- 0.14381 0.14936 0.15244 0.16143 0.17412 Alpha virt. eigenvalues -- 0.17514 0.18213 0.19551 0.20301 0.20766 Alpha virt. eigenvalues -- 0.21172 0.21878 0.22967 0.23729 0.24738 Alpha virt. eigenvalues -- 0.25454 0.26341 0.27767 0.28694 0.29155 Alpha virt. eigenvalues -- 0.29816 0.30368 0.31727 0.33198 0.34106 Alpha virt. eigenvalues -- 0.34223 0.34803 0.35659 0.36657 0.38201 Alpha virt. eigenvalues -- 0.38785 0.39357 0.41735 0.42037 0.43330 Alpha virt. eigenvalues -- 0.44573 0.46479 0.46951 0.47237 0.48660 Alpha virt. eigenvalues -- 0.52120 0.53019 0.53790 0.54463 0.55793 Alpha virt. eigenvalues -- 0.56753 0.57516 0.59125 0.60144 0.61120 Alpha virt. eigenvalues -- 0.61989 0.62412 0.63760 0.64045 0.65483 Alpha virt. eigenvalues -- 0.66324 0.67389 0.67755 0.70174 0.71123 Alpha virt. eigenvalues -- 0.71517 0.72889 0.73528 0.74180 0.74948 Alpha virt. eigenvalues -- 0.75082 0.75255 0.77330 0.78795 0.81003 Alpha virt. eigenvalues -- 0.82269 0.84528 0.87331 0.89116 0.90690 Alpha virt. eigenvalues -- 0.91368 0.93583 0.95339 0.96948 1.01119 Alpha virt. eigenvalues -- 1.02405 1.04565 1.05699 1.07070 1.09975 Alpha virt. eigenvalues -- 1.12113 1.14524 1.17270 1.18944 1.20854 Alpha virt. eigenvalues -- 1.23248 1.23720 1.25513 1.27675 1.29238 Alpha virt. eigenvalues -- 1.30091 1.31244 1.31632 1.34046 1.38586 Alpha virt. eigenvalues -- 1.38815 1.39738 1.39978 1.41707 1.45609 Alpha virt. eigenvalues -- 1.47014 1.48541 1.49178 1.50189 1.52294 Alpha virt. eigenvalues -- 1.58024 1.66656 1.67258 1.69475 1.70746 Alpha virt. eigenvalues -- 1.72575 1.76199 1.79878 1.81788 1.83240 Alpha virt. eigenvalues -- 1.84277 1.85583 1.86200 1.88275 1.89817 Alpha virt. eigenvalues -- 1.92567 1.94674 1.96093 1.98967 2.01729 Alpha virt. eigenvalues -- 2.04165 2.07635 2.09446 2.13426 2.14580 Alpha virt. eigenvalues -- 2.16045 2.17409 2.21113 2.22141 2.23541 Alpha virt. eigenvalues -- 2.25184 2.25980 2.26366 2.27975 2.29996 Alpha virt. eigenvalues -- 2.31869 2.32924 2.35628 2.36070 2.37066 Alpha virt. eigenvalues -- 2.40311 2.41645 2.44271 2.44754 2.46634 Alpha virt. eigenvalues -- 2.52137 2.55801 2.56810 2.61245 2.64110 Alpha virt. eigenvalues -- 2.72562 2.74273 2.74745 2.77019 2.78310 Alpha virt. eigenvalues -- 2.80580 2.81563 2.82767 2.83659 2.85129 Alpha virt. eigenvalues -- 2.86568 2.89615 2.91896 2.99943 3.02734 Alpha virt. eigenvalues -- 3.11959 3.19980 3.21981 3.23088 3.25835 Alpha virt. eigenvalues -- 3.27550 3.28636 3.32062 3.34335 3.38530 Alpha virt. eigenvalues -- 3.38889 3.41099 3.44264 3.45099 3.45821 Alpha virt. eigenvalues -- 3.49123 3.51544 3.53077 3.55012 3.55873 Alpha virt. eigenvalues -- 3.56983 3.59741 3.61092 3.62660 3.63836 Alpha virt. eigenvalues -- 3.64865 3.66581 3.68750 3.74340 3.75872 Alpha virt. eigenvalues -- 3.79443 3.81473 3.86299 3.89804 3.92605 Alpha virt. eigenvalues -- 4.18693 4.19309 4.20507 4.21068 4.22904 Alpha virt. eigenvalues -- 4.27743 4.31282 4.39555 4.41743 4.42394 Alpha virt. eigenvalues -- 4.46268 5.98007 6.39840 6.43010 6.48862 Alpha virt. eigenvalues -- 9.10142 9.10408 9.22892 9.28023 9.46726 Alpha virt. eigenvalues -- 11.54142 11.68295 11.73862 23.84910 23.89690 Alpha virt. eigenvalues -- 23.96549 23.98839 24.00840 24.05083 66.89872 Alpha virt. eigenvalues -- 141.47701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.568768 0.297194 0.092974 -0.119172 0.138451 -0.027165 2 Si 0.297194 11.496633 0.258369 -0.067222 -0.130184 -0.003207 3 C 0.092974 0.258369 5.709762 0.046477 -0.023190 0.011695 4 C -0.119172 -0.067222 0.046477 5.393465 0.109540 -0.037260 5 C 0.138451 -0.130184 -0.023190 0.109540 5.464726 0.412203 6 H -0.027165 -0.003207 0.011695 -0.037260 0.412203 0.606210 7 H -0.058465 0.025344 -0.015567 -0.032946 0.417742 -0.039895 8 H -0.000819 0.023625 -0.075868 0.468454 -0.076120 -0.008182 9 H 0.013369 0.002204 -0.018007 0.386500 -0.027411 -0.000991 10 H -0.010152 -0.016173 0.392647 -0.039996 0.015324 -0.000183 11 H -0.005412 -0.024242 0.394952 -0.029400 0.016666 -0.000180 12 F 0.034542 0.308526 0.027474 -0.020969 -0.021132 -0.000086 13 C -0.042424 0.287512 -0.027756 0.030084 -0.034465 -0.001340 14 C -0.020204 -0.043380 -0.017157 0.021210 0.033982 0.000588 15 H -0.002785 0.006773 -0.002716 -0.001678 -0.000438 0.000027 16 H 0.001416 -0.002465 0.000418 0.001066 -0.000650 -0.000002 17 H -0.002196 0.006528 0.000648 -0.004391 0.000638 0.000003 18 H -0.008957 -0.022750 -0.000549 -0.000536 0.000984 -0.000000 19 H 0.001367 -0.008168 -0.013290 -0.000741 -0.000769 0.000010 20 H 0.390734 -0.046085 -0.003158 0.014642 0.005573 -0.001847 21 H 0.397383 0.019649 -0.016266 0.021325 -0.086111 -0.011236 7 8 9 10 11 12 1 C -0.058465 -0.000819 0.013369 -0.010152 -0.005412 0.034542 2 Si 0.025344 0.023625 0.002204 -0.016173 -0.024242 0.308526 3 C -0.015567 -0.075868 -0.018007 0.392647 0.394952 0.027474 4 C -0.032946 0.468454 0.386500 -0.039996 -0.029400 -0.020969 5 C 0.417742 -0.076120 -0.027411 0.015324 0.016666 -0.021132 6 H -0.039895 -0.008182 -0.000991 -0.000183 -0.000180 -0.000086 7 H 0.592644 0.007948 -0.008210 0.000924 -0.000211 -0.000991 8 H 0.007948 0.599950 -0.039799 0.007412 -0.010789 -0.000140 9 H -0.008210 -0.039799 0.604913 -0.011753 -0.000571 -0.000025 10 H 0.000924 0.007412 -0.011753 0.561390 -0.030168 -0.002435 11 H -0.000211 -0.010789 -0.000571 -0.030168 0.572435 0.000763 12 F -0.000991 -0.000140 -0.000025 -0.002435 0.000763 9.230739 13 C 0.000008 -0.000994 -0.000660 -0.003049 0.007385 -0.063480 14 C -0.000457 -0.000202 -0.000055 0.003419 -0.006347 0.014882 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000149 0.000031 0.000001 0.000878 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000399 19 H 0.000005 0.000038 -0.000004 0.000088 0.000714 0.000985 20 H -0.009013 -0.000133 -0.000196 -0.000028 0.000028 -0.001219 21 H 0.007827 0.000605 -0.000094 -0.000171 -0.000106 0.000805 13 14 15 16 17 18 1 C -0.042424 -0.020204 -0.002785 0.001416 -0.002196 -0.008957 2 Si 0.287512 -0.043380 0.006773 -0.002465 0.006528 -0.022750 3 C -0.027756 -0.017157 -0.002716 0.000418 0.000648 -0.000549 4 C 0.030084 0.021210 -0.001678 0.001066 -0.004391 -0.000536 5 C -0.034465 0.033982 -0.000438 -0.000650 0.000638 0.000984 6 H -0.001340 0.000588 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000008 -0.000457 0.000005 0.000000 0.000007 0.000010 8 H -0.000994 -0.000202 -0.000040 -0.000009 0.000149 0.000008 9 H -0.000660 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003049 0.003419 -0.000030 0.000002 0.000001 -0.000050 11 H 0.007385 -0.006347 0.000118 -0.000100 0.000878 -0.000055 12 F -0.063480 0.014882 -0.000051 -0.000153 -0.000047 -0.000399 13 C 5.914645 -0.218921 -0.057285 -0.007825 -0.063765 0.408169 14 C -0.218921 5.473988 0.426100 0.383349 0.429899 -0.037783 15 H -0.057285 0.426100 0.575678 -0.030899 -0.034737 -0.005481 16 H -0.007825 0.383349 -0.030899 0.580119 -0.031129 -0.007501 17 H -0.063765 0.429899 -0.034737 -0.031129 0.573581 0.007662 18 H 0.408169 -0.037783 -0.005481 -0.007501 0.007662 0.572273 19 H 0.393504 -0.035558 0.007510 -0.008092 -0.004789 -0.031855 20 H -0.000922 0.004194 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006440 -0.009492 0.002371 -0.000076 0.000161 0.000773 19 20 21 1 C 0.001367 0.390734 0.397383 2 Si -0.008168 -0.046085 0.019649 3 C -0.013290 -0.003158 -0.016266 4 C -0.000741 0.014642 0.021325 5 C -0.000769 0.005573 -0.086111 6 H 0.000010 -0.001847 -0.011236 7 H 0.000005 -0.009013 0.007827 8 H 0.000038 -0.000133 0.000605 9 H -0.000004 -0.000196 -0.000094 10 H 0.000088 -0.000028 -0.000171 11 H 0.000714 0.000028 -0.000106 12 F 0.000985 -0.001219 0.000805 13 C 0.393504 -0.000922 0.006440 14 C -0.035558 0.004194 -0.009492 15 H 0.007510 -0.000063 0.002371 16 H -0.008092 -0.000002 -0.000076 17 H -0.004789 -0.000017 0.000161 18 H -0.031855 0.000081 0.000773 19 H 0.570980 -0.000090 -0.000057 20 H -0.000090 0.559538 -0.031177 21 H -0.000057 -0.031177 0.581090 Mulliken charges: 1 1 C -0.638447 2 Si 1.631521 3 C -0.721892 4 C -0.138451 5 C -0.215360 6 H 0.100839 7 H 0.113291 8 H 0.104907 9 H 0.100754 10 H 0.132984 11 H 0.113642 12 F -0.507589 13 C -0.524861 14 C -0.402056 15 H 0.117623 16 H 0.122533 17 H 0.120886 18 H 0.125950 19 H 0.128209 20 H 0.119160 21 H 0.116357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402931 2 Si 1.631521 3 C -0.475266 4 C 0.067210 5 C -0.001230 12 F -0.507589 13 C -0.270702 14 C -0.041015 APT charges: 1 1 C -0.290286 2 Si 1.590063 3 C -0.290793 4 C 0.116237 5 C 0.116071 6 H -0.057225 7 H -0.039593 8 H -0.043252 9 H -0.054054 10 H -0.016281 11 H -0.003185 12 F -0.713728 13 C -0.274765 14 C 0.090103 15 H -0.015689 16 H -0.034699 17 H -0.016073 18 H -0.021184 19 H -0.022130 20 H -0.010813 21 H -0.008727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309825 2 Si 1.590063 3 C -0.310259 4 C 0.018931 5 C 0.019253 12 F -0.713728 13 C -0.318078 14 C 0.023642 Electronic spatial extent (au): = 1261.4040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1575 Y= -1.8810 Z= 0.2183 Tot= 1.9001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2546 YY= -63.3384 ZZ= -57.1837 XY= 0.8807 XZ= -0.1687 YZ= 0.5856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6710 YY= -4.4128 ZZ= 1.7419 XY= 0.8807 XZ= -0.1687 YZ= 0.5856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4916 YYY= 2.7339 ZZZ= -1.9892 XYY= 1.8393 XXY= 7.1896 XXZ= -1.6403 XZZ= -2.3046 YZZ= 6.5964 YYZ= 1.9180 XYZ= -1.0202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6460 YYYY= -477.5632 ZZZZ= -333.3817 XXXY= -3.5275 XXXZ= -3.0245 YYYX= -1.7468 YYYZ= 0.2681 ZZZX= 1.0298 ZZZY= -3.3268 XXYY= -232.7433 XXZZ= -211.2246 YYZZ= -123.9009 XXYZ= -2.4023 YYXZ= 1.2906 ZZXY= -1.3849 N-N= 4.865113285574D+02 E-N=-2.449306551116D+03 KE= 6.240139720317D+02 Exact polarizability: 102.894 -1.128 85.555 0.187 0.956 87.038 Approx polarizability: 131.367 -1.707 124.086 0.013 -0.090 124.309 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 -0.000542571 -0.000832735 0.001212384 2 14 0.000049054 -0.000021187 -0.000010389 3 6 0.000018105 0.000010589 0.000112361 4 6 0.000090300 -0.000140246 -0.000069447 5 6 -0.000383763 0.000305390 -0.000374988 6 1 0.000369129 -0.000372519 0.000392261 7 1 0.000020747 0.000053523 -0.000019749 8 1 0.000052468 0.000121256 -0.000031905 9 1 -0.000148123 0.000027499 0.000096241 10 1 0.000034199 0.000059908 -0.000035236 11 1 -0.000055387 -0.000063393 -0.000071547 12 9 -0.000014531 -0.000005997 0.000004374 13 6 0.000179058 -0.000178990 0.000068818 14 6 -0.000651973 -0.003490633 0.000138891 15 1 -0.001418907 0.001183726 -0.002838564 16 1 0.003448694 0.000596825 -0.000117363 17 1 -0.001395028 0.001723825 0.002810824 18 1 -0.000078559 0.000086603 0.000167131 19 1 -0.000119811 0.000086151 -0.000228513 20 1 -0.000089192 -0.000497552 -0.000407864 21 1 0.000636091 0.001347956 -0.000797721 ------------------------------------------------------------------- Cartesian Forces: Max 0.003490633 RMS 0.000943112 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 486.6475747574 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000025 0.000087 -0.000021 Rot= 1.000000 0.000004 -0.000002 0.000011 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) = -626.034401040 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 0.62827150D+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= 6.62D+01 1.75D+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= 4.45D+00 2.40D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.00D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.19D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.46D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.80D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.17D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.58 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 -- -66.10957 -24.64776 -10.17167 -10.17093 -10.16902 Alpha occ. eigenvalues -- -10.16094 -10.15255 -10.15238 -5.27953 -3.64034 Alpha occ. eigenvalues -- -3.63681 -3.63614 -1.16470 -0.80769 -0.76335 Alpha occ. eigenvalues -- -0.71205 -0.65145 -0.62459 -0.57007 -0.51306 Alpha occ. eigenvalues -- -0.47221 -0.46853 -0.45119 -0.43910 -0.43139 Alpha occ. eigenvalues -- -0.42214 -0.41159 -0.37847 -0.37649 -0.36822 Alpha occ. eigenvalues -- -0.35969 -0.35468 -0.34038 -0.33047 -0.28896 Alpha occ. eigenvalues -- -0.28342 Alpha virt. eigenvalues -- -0.00833 0.00793 0.01421 0.01743 0.02571 Alpha virt. eigenvalues -- 0.03859 0.04262 0.04942 0.05367 0.05670 Alpha virt. eigenvalues -- 0.06881 0.07189 0.07521 0.08870 0.09012 Alpha virt. eigenvalues -- 0.09905 0.10232 0.10456 0.10904 0.12193 Alpha virt. eigenvalues -- 0.12262 0.12933 0.13114 0.13636 0.14227 Alpha virt. eigenvalues -- 0.14401 0.14945 0.15267 0.16148 0.17430 Alpha virt. eigenvalues -- 0.17683 0.18217 0.19579 0.20368 0.20790 Alpha virt. eigenvalues -- 0.21192 0.21956 0.22992 0.23801 0.24739 Alpha virt. eigenvalues -- 0.25472 0.26368 0.27788 0.28834 0.29167 Alpha virt. eigenvalues -- 0.29831 0.30387 0.31755 0.33213 0.34121 Alpha virt. eigenvalues -- 0.34255 0.34836 0.35672 0.36662 0.38193 Alpha virt. eigenvalues -- 0.38767 0.39374 0.41730 0.42008 0.43344 Alpha virt. eigenvalues -- 0.44560 0.46492 0.46951 0.47247 0.48663 Alpha virt. eigenvalues -- 0.52118 0.53059 0.53814 0.54484 0.55812 Alpha virt. eigenvalues -- 0.56764 0.57690 0.59146 0.60178 0.61208 Alpha virt. eigenvalues -- 0.62037 0.62588 0.63772 0.64095 0.65603 Alpha virt. eigenvalues -- 0.66419 0.67403 0.67801 0.70200 0.71229 Alpha virt. eigenvalues -- 0.71530 0.73013 0.73881 0.74248 0.74979 Alpha virt. eigenvalues -- 0.75112 0.75379 0.77374 0.78791 0.81037 Alpha virt. eigenvalues -- 0.82268 0.84592 0.87358 0.89134 0.90720 Alpha virt. eigenvalues -- 0.91421 0.93601 0.95353 0.96965 1.01136 Alpha virt. eigenvalues -- 1.02386 1.04585 1.05740 1.07085 1.09990 Alpha virt. eigenvalues -- 1.12126 1.14549 1.17297 1.18973 1.20858 Alpha virt. eigenvalues -- 1.23262 1.23721 1.25504 1.27674 1.29216 Alpha virt. eigenvalues -- 1.30120 1.31272 1.31605 1.34060 1.38583 Alpha virt. eigenvalues -- 1.38853 1.39743 1.39993 1.41733 1.45660 Alpha virt. eigenvalues -- 1.47596 1.48631 1.49201 1.50209 1.52311 Alpha virt. eigenvalues -- 1.58036 1.66662 1.67378 1.69555 1.70970 Alpha virt. eigenvalues -- 1.73224 1.76223 1.79999 1.81894 1.83423 Alpha virt. eigenvalues -- 1.84527 1.85693 1.86280 1.88338 1.89904 Alpha virt. eigenvalues -- 1.92685 1.94826 1.96325 1.99052 2.01820 Alpha virt. eigenvalues -- 2.04262 2.07641 2.09469 2.13704 2.14938 Alpha virt. eigenvalues -- 2.16400 2.17927 2.21156 2.22276 2.23780 Alpha virt. eigenvalues -- 2.25233 2.26108 2.26747 2.28287 2.30357 Alpha virt. eigenvalues -- 2.32425 2.33165 2.36028 2.36367 2.38812 Alpha virt. eigenvalues -- 2.40430 2.41811 2.44686 2.45208 2.47304 Alpha virt. eigenvalues -- 2.52369 2.55842 2.56900 2.61477 2.64129 Alpha virt. eigenvalues -- 2.72520 2.74191 2.74779 2.77032 2.78316 Alpha virt. eigenvalues -- 2.80628 2.81609 2.82770 2.83675 2.85123 Alpha virt. eigenvalues -- 2.86584 2.89660 2.91914 2.99955 3.02759 Alpha virt. eigenvalues -- 3.11874 3.20017 3.21988 3.23071 3.25849 Alpha virt. eigenvalues -- 3.27597 3.28626 3.31972 3.34417 3.38650 Alpha virt. eigenvalues -- 3.38814 3.40987 3.44249 3.44964 3.45798 Alpha virt. eigenvalues -- 3.49128 3.51556 3.53048 3.55049 3.55893 Alpha virt. eigenvalues -- 3.56918 3.59729 3.61057 3.62676 3.63851 Alpha virt. eigenvalues -- 3.64854 3.66623 3.68756 3.74376 3.75825 Alpha virt. eigenvalues -- 3.79412 3.81500 3.86302 3.89849 3.92655 Alpha virt. eigenvalues -- 4.18936 4.19618 4.21771 4.23982 4.24342 Alpha virt. eigenvalues -- 4.28053 4.31349 4.39760 4.41881 4.42497 Alpha virt. eigenvalues -- 4.46321 5.98019 6.39853 6.43022 6.48878 Alpha virt. eigenvalues -- 9.10155 9.10420 9.22910 9.28040 9.46742 Alpha virt. eigenvalues -- 11.54150 11.68312 11.73876 23.84986 23.90175 Alpha virt. eigenvalues -- 23.96760 23.99322 24.02577 24.05249 66.89892 Alpha virt. eigenvalues -- 141.47712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.562721 0.298867 0.093185 -0.120084 0.139977 -0.027266 2 Si 0.298867 11.496028 0.258943 -0.067250 -0.130550 -0.003092 3 C 0.093185 0.258943 5.710623 0.046184 -0.023628 0.011774 4 C -0.120084 -0.067250 0.046184 5.392571 0.110497 -0.037516 5 C 0.139977 -0.130550 -0.023628 0.110497 5.464227 0.412075 6 H -0.027266 -0.003092 0.011774 -0.037516 0.412075 0.606506 7 H -0.058422 0.025277 -0.015538 -0.032919 0.417693 -0.039818 8 H -0.000737 0.023605 -0.075793 0.468370 -0.076174 -0.008186 9 H 0.013376 0.002192 -0.017991 0.386714 -0.027507 -0.000989 10 H -0.010099 -0.016214 0.392681 -0.040102 0.015322 -0.000183 11 H -0.005412 -0.024305 0.394798 -0.029333 0.016723 -0.000181 12 F 0.034356 0.308899 0.027468 -0.021027 -0.021051 -0.000085 13 C -0.043130 0.287252 -0.027648 0.029860 -0.033743 -0.001347 14 C -0.019895 -0.043432 -0.017847 0.021849 0.033446 0.000578 15 H -0.002682 0.006636 -0.002686 -0.001674 -0.000422 0.000026 16 H 0.001397 -0.002593 0.000447 0.001049 -0.000636 -0.000002 17 H -0.002112 0.006407 0.000445 -0.004176 0.000561 0.000003 18 H -0.008895 -0.022874 -0.000575 -0.000510 0.000957 -0.000000 19 H 0.001401 -0.008364 -0.013251 -0.000728 -0.000779 0.000010 20 H 0.391207 -0.045983 -0.003203 0.014657 0.005579 -0.001842 21 H 0.397788 0.019450 -0.016253 0.021349 -0.085534 -0.011238 7 8 9 10 11 12 1 C -0.058422 -0.000737 0.013376 -0.010099 -0.005412 0.034356 2 Si 0.025277 0.023605 0.002192 -0.016214 -0.024305 0.308899 3 C -0.015538 -0.075793 -0.017991 0.392681 0.394798 0.027468 4 C -0.032919 0.468370 0.386714 -0.040102 -0.029333 -0.021027 5 C 0.417693 -0.076174 -0.027507 0.015322 0.016723 -0.021051 6 H -0.039818 -0.008186 -0.000989 -0.000183 -0.000181 -0.000085 7 H 0.592581 0.007952 -0.008209 0.000921 -0.000212 -0.000998 8 H 0.007952 0.600179 -0.039836 0.007415 -0.010796 -0.000141 9 H -0.008209 -0.039836 0.604854 -0.011751 -0.000573 -0.000025 10 H 0.000921 0.007415 -0.011751 0.561411 -0.030138 -0.002435 11 H -0.000212 -0.010796 -0.000573 -0.030138 0.572529 0.000762 12 F -0.000998 -0.000141 -0.000025 -0.002435 0.000762 9.230720 13 C -0.000004 -0.000974 -0.000660 -0.002994 0.007287 -0.063644 14 C -0.000442 -0.000219 -0.000060 0.003372 -0.006242 0.014782 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000141 0.000031 -0.000001 0.000876 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000395 19 H 0.000005 0.000038 -0.000004 0.000087 0.000715 0.000989 20 H -0.009021 -0.000134 -0.000195 -0.000027 0.000028 -0.001224 21 H 0.007833 0.000589 -0.000095 -0.000173 -0.000106 0.000798 13 14 15 16 17 18 1 C -0.043130 -0.019895 -0.002682 0.001397 -0.002112 -0.008895 2 Si 0.287252 -0.043432 0.006636 -0.002593 0.006407 -0.022874 3 C -0.027648 -0.017847 -0.002686 0.000447 0.000445 -0.000575 4 C 0.029860 0.021849 -0.001674 0.001049 -0.004176 -0.000510 5 C -0.033743 0.033446 -0.000422 -0.000636 0.000561 0.000957 6 H -0.001347 0.000578 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000004 -0.000442 0.000005 0.000000 0.000006 0.000010 8 H -0.000974 -0.000219 -0.000040 -0.000009 0.000141 0.000008 9 H -0.000660 -0.000060 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002994 0.003372 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007287 -0.006242 0.000119 -0.000101 0.000876 -0.000055 12 F -0.063644 0.014782 -0.000052 -0.000153 -0.000048 -0.000395 13 C 5.906889 -0.207044 -0.056591 -0.007311 -0.062753 0.408204 14 C -0.207044 5.449069 0.427367 0.385007 0.430978 -0.037737 15 H -0.056591 0.427367 0.575369 -0.031153 -0.034954 -0.005474 16 H -0.007311 0.385007 -0.031153 0.579624 -0.031405 -0.007517 17 H -0.062753 0.430978 -0.034954 -0.031405 0.573274 0.007683 18 H 0.408204 -0.037737 -0.005474 -0.007517 0.007683 0.572396 19 H 0.393515 -0.035482 0.007528 -0.008106 -0.004790 -0.031784 20 H -0.000871 0.004156 -0.000065 -0.000002 -0.000017 0.000078 21 H 0.006270 -0.009190 0.002303 -0.000078 0.000161 0.000773 19 20 21 1 C 0.001401 0.391207 0.397788 2 Si -0.008364 -0.045983 0.019450 3 C -0.013251 -0.003203 -0.016253 4 C -0.000728 0.014657 0.021349 5 C -0.000779 0.005579 -0.085534 6 H 0.000010 -0.001842 -0.011238 7 H 0.000005 -0.009021 0.007833 8 H 0.000038 -0.000134 0.000589 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000027 -0.000173 11 H 0.000715 0.000028 -0.000106 12 F 0.000989 -0.001224 0.000798 13 C 0.393515 -0.000871 0.006270 14 C -0.035482 0.004156 -0.009190 15 H 0.007528 -0.000065 0.002303 16 H -0.008106 -0.000002 -0.000078 17 H -0.004790 -0.000017 0.000161 18 H -0.031784 0.000078 0.000773 19 H 0.571118 -0.000091 -0.000058 20 H -0.000091 0.559618 -0.031425 21 H -0.000058 -0.031425 0.580766 Mulliken charges: 1 1 C -0.635541 2 Si 1.631103 3 C -0.722134 4 C -0.137780 5 C -0.217033 6 H 0.100772 7 H 0.113299 8 H 0.104742 9 H 0.100722 10 H 0.132985 11 H 0.113618 12 F -0.507498 13 C -0.530565 14 C -0.393015 15 H 0.116470 16 H 0.121541 17 H 0.119692 18 H 0.125749 19 H 0.128029 20 H 0.118775 21 H 0.116070 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.400696 2 Si 1.631103 3 C -0.475531 4 C 0.067684 5 C -0.002963 12 F -0.507498 13 C -0.276787 14 C -0.035313 APT charges: 1 1 C -0.292577 2 Si 1.590025 3 C -0.290623 4 C 0.115765 5 C 0.117621 6 H -0.058071 7 H -0.039702 8 H -0.043282 9 H -0.053864 10 H -0.016364 11 H -0.003444 12 F -0.713512 13 C -0.271975 14 C 0.080311 15 H -0.013158 16 H -0.031573 17 H -0.013365 18 H -0.021662 19 H -0.022722 20 H -0.010275 21 H -0.007552 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310404 2 Si 1.590025 3 C -0.310431 4 C 0.018619 5 C 0.019848 12 F -0.713512 13 C -0.316360 14 C 0.022214 Electronic spatial extent (au): = 1260.9626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1656 Y= -1.8986 Z= 0.2211 Tot= 1.9185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2298 YY= -63.2763 ZZ= -57.1528 XY= 0.9263 XZ= -0.1773 YZ= 0.5810 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6565 YY= -4.3900 ZZ= 1.7335 XY= 0.9263 XZ= -0.1773 YZ= 0.5810 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7311 YYY= 2.4469 ZZZ= -1.9172 XYY= 1.6768 XXY= 7.0281 XXZ= -1.6374 XZZ= -2.3875 YZZ= 6.5382 YYZ= 1.9386 XYZ= -1.0117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.8448 YYYY= -476.4905 ZZZZ= -332.9497 XXXY= -2.8209 XXXZ= -3.1545 YYYX= -1.0453 YYYZ= 0.2080 ZZZX= 0.9606 ZZZY= -3.3680 XXYY= -232.1846 XXZZ= -210.9277 YYZZ= -123.7400 XXYZ= -2.4170 YYXZ= 1.2419 ZZXY= -1.2243 N-N= 4.866475747574D+02 E-N=-2.449617635428D+03 KE= 6.240613536386D+02 Exact polarizability: 102.608 -1.230 85.324 0.236 0.954 86.804 Approx polarizability: 130.961 -1.777 123.725 0.076 -0.093 123.900 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 0.000553096 0.000849513 -0.001226517 2 14 -0.000048485 0.000020842 0.000011960 3 6 -0.000018208 -0.000007629 -0.000111946 4 6 -0.000090630 0.000141729 0.000068407 5 6 0.000381055 -0.000304512 0.000372391 6 1 -0.000366665 0.000367549 -0.000390964 7 1 -0.000020610 -0.000054396 0.000021526 8 1 -0.000052671 -0.000120749 0.000028681 9 1 0.000148255 -0.000025292 -0.000098170 10 1 -0.000034342 -0.000056046 0.000036916 11 1 0.000055185 0.000067404 0.000070724 12 9 0.000014559 0.000006398 0.000000676 13 6 -0.000178908 0.000177821 -0.000067356 14 6 0.000672752 0.003602257 -0.000139282 15 1 0.001462478 -0.001221087 0.002922629 16 1 -0.003558812 -0.000615960 0.000118846 17 1 0.001440704 -0.001777911 -0.002905645 18 1 0.000078473 -0.000088319 -0.000164635 19 1 0.000119400 -0.000084373 0.000229628 20 1 0.000089883 0.000496273 0.000412477 21 1 -0.000646507 -0.001373512 0.000809655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602257 RMS 0.000970832 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 486.6213460825 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000011 -0.000050 0.000068 Rot= 1.000000 0.000010 0.000001 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) = -626.034400526 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 0.63342461D+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= 6.63D+01 1.76D+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= 4.45D+00 2.49D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.01D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.04D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.05D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.64 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 -- -66.10962 -24.64784 -10.17190 -10.17093 -10.17071 Alpha occ. eigenvalues -- -10.16097 -10.15277 -10.15128 -5.27958 -3.64039 Alpha occ. eigenvalues -- -3.63686 -3.63619 -1.16478 -0.80770 -0.76293 Alpha occ. eigenvalues -- -0.71232 -0.65147 -0.62403 -0.57018 -0.51322 Alpha occ. eigenvalues -- -0.47209 -0.46868 -0.45088 -0.43868 -0.43158 Alpha occ. eigenvalues -- -0.42218 -0.41173 -0.37845 -0.37639 -0.36836 Alpha occ. eigenvalues -- -0.35923 -0.35468 -0.34038 -0.33058 -0.28892 Alpha occ. eigenvalues -- -0.28341 Alpha virt. eigenvalues -- -0.00838 0.00791 0.01411 0.01743 0.02571 Alpha virt. eigenvalues -- 0.03857 0.04267 0.04939 0.05361 0.05679 Alpha virt. eigenvalues -- 0.06874 0.07185 0.07510 0.08881 0.09009 Alpha virt. eigenvalues -- 0.09902 0.10223 0.10449 0.10904 0.12188 Alpha virt. eigenvalues -- 0.12252 0.12926 0.13104 0.13630 0.14211 Alpha virt. eigenvalues -- 0.14410 0.14954 0.15254 0.16146 0.17429 Alpha virt. eigenvalues -- 0.17601 0.18223 0.19577 0.20338 0.20791 Alpha virt. eigenvalues -- 0.21194 0.21918 0.22996 0.23768 0.24747 Alpha virt. eigenvalues -- 0.25468 0.26365 0.27785 0.28779 0.29179 Alpha virt. eigenvalues -- 0.29851 0.30386 0.31744 0.33235 0.34110 Alpha virt. eigenvalues -- 0.34243 0.34824 0.35674 0.36663 0.38200 Alpha virt. eigenvalues -- 0.38775 0.39372 0.41731 0.42023 0.43335 Alpha virt. eigenvalues -- 0.44543 0.46484 0.46960 0.47243 0.48664 Alpha virt. eigenvalues -- 0.52130 0.53050 0.53793 0.54465 0.55798 Alpha virt. eigenvalues -- 0.56759 0.57601 0.59142 0.60170 0.61161 Alpha virt. eigenvalues -- 0.62033 0.62490 0.63783 0.64146 0.65565 Alpha virt. eigenvalues -- 0.66368 0.67430 0.67806 0.70225 0.71182 Alpha virt. eigenvalues -- 0.71538 0.72974 0.73716 0.74236 0.74972 Alpha virt. eigenvalues -- 0.75281 0.75329 0.77359 0.78810 0.81055 Alpha virt. eigenvalues -- 0.82260 0.84538 0.87342 0.89122 0.90708 Alpha virt. eigenvalues -- 0.91399 0.93591 0.95356 0.96972 1.01136 Alpha virt. eigenvalues -- 1.02404 1.04578 1.05718 1.07083 1.09983 Alpha virt. eigenvalues -- 1.12112 1.14552 1.17291 1.18952 1.20855 Alpha virt. eigenvalues -- 1.23264 1.23715 1.25508 1.27671 1.29228 Alpha virt. eigenvalues -- 1.30118 1.31270 1.31611 1.34046 1.38570 Alpha virt. eigenvalues -- 1.38851 1.39733 1.39990 1.41725 1.45635 Alpha virt. eigenvalues -- 1.47308 1.48570 1.49191 1.50205 1.52305 Alpha virt. eigenvalues -- 1.58046 1.66673 1.67308 1.69710 1.70925 Alpha virt. eigenvalues -- 1.72907 1.76210 1.79981 1.81871 1.83420 Alpha virt. eigenvalues -- 1.84473 1.85707 1.86379 1.88319 1.89880 Alpha virt. eigenvalues -- 1.92663 1.94785 1.96208 1.99056 2.01810 Alpha virt. eigenvalues -- 2.04252 2.07633 2.09482 2.13622 2.14767 Alpha virt. eigenvalues -- 2.16292 2.17718 2.21146 2.22575 2.23702 Alpha virt. eigenvalues -- 2.25332 2.26128 2.26592 2.28147 2.30141 Alpha virt. eigenvalues -- 2.32173 2.33173 2.35822 2.36728 2.37985 Alpha virt. eigenvalues -- 2.40418 2.41744 2.44658 2.45028 2.47036 Alpha virt. eigenvalues -- 2.52328 2.55892 2.56901 2.61518 2.64144 Alpha virt. eigenvalues -- 2.72545 2.74279 2.74748 2.77038 2.78300 Alpha virt. eigenvalues -- 2.80626 2.81576 2.82750 2.83700 2.85146 Alpha virt. eigenvalues -- 2.86580 2.89666 2.91949 2.99958 3.02754 Alpha virt. eigenvalues -- 3.11917 3.19963 3.21982 3.23086 3.25877 Alpha virt. eigenvalues -- 3.27561 3.28619 3.32029 3.34447 3.38636 Alpha virt. eigenvalues -- 3.38839 3.41066 3.44284 3.45010 3.45767 Alpha virt. eigenvalues -- 3.49089 3.51581 3.53070 3.55014 3.55929 Alpha virt. eigenvalues -- 3.56924 3.59739 3.61075 3.62684 3.63841 Alpha virt. eigenvalues -- 3.64883 3.66615 3.68768 3.74327 3.75801 Alpha virt. eigenvalues -- 3.79397 3.81415 3.86318 3.89906 3.92671 Alpha virt. eigenvalues -- 4.19072 4.19522 4.21569 4.22552 4.23549 Alpha virt. eigenvalues -- 4.28209 4.31655 4.39741 4.41799 4.42482 Alpha virt. eigenvalues -- 4.46363 5.98025 6.39845 6.43014 6.48869 Alpha virt. eigenvalues -- 9.10148 9.10412 9.22908 9.28034 9.46734 Alpha virt. eigenvalues -- 11.54141 11.68303 11.73867 23.85028 23.90006 Alpha virt. eigenvalues -- 23.96920 23.99370 24.01691 24.05331 66.89882 Alpha virt. eigenvalues -- 141.47712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566327 0.297757 0.093496 -0.119467 0.138731 -0.027227 2 Si 0.297757 11.496546 0.260664 -0.068368 -0.129556 -0.003112 3 C 0.093496 0.260664 5.696726 0.051695 -0.025263 0.011714 4 C -0.119467 -0.068368 0.051695 5.390023 0.110980 -0.037518 5 C 0.138731 -0.129556 -0.025263 0.110980 5.464684 0.412191 6 H -0.027227 -0.003112 0.011714 -0.037518 0.412191 0.606362 7 H -0.058434 0.025262 -0.015415 -0.033129 0.417736 -0.039819 8 H -0.000792 0.023637 -0.075542 0.468050 -0.076030 -0.008183 9 H 0.013428 0.002271 -0.018170 0.386548 -0.027727 -0.000986 10 H -0.010281 -0.015559 0.393073 -0.039228 0.015129 -0.000184 11 H -0.005417 -0.024182 0.395548 -0.029154 0.016688 -0.000180 12 F 0.034584 0.308616 0.027187 -0.020831 -0.021186 -0.000085 13 C -0.042714 0.287103 -0.027350 0.029862 -0.034035 -0.001345 14 C -0.020083 -0.043310 -0.017559 0.021552 0.033679 0.000583 15 H -0.002724 0.006681 -0.002680 -0.001684 -0.000428 0.000027 16 H 0.001411 -0.002549 0.000437 0.001059 -0.000644 -0.000002 17 H -0.002161 0.006487 0.000518 -0.004287 0.000609 0.000003 18 H -0.008948 -0.022774 -0.000589 -0.000517 0.000977 -0.000000 19 H 0.001379 -0.008240 -0.013228 -0.000765 -0.000765 0.000010 20 H 0.390907 -0.046012 -0.003184 0.014660 0.005601 -0.001842 21 H 0.397594 0.019447 -0.016190 0.021376 -0.085851 -0.011234 7 8 9 10 11 12 1 C -0.058434 -0.000792 0.013428 -0.010281 -0.005417 0.034584 2 Si 0.025262 0.023637 0.002271 -0.015559 -0.024182 0.308616 3 C -0.015415 -0.075542 -0.018170 0.393073 0.395548 0.027187 4 C -0.033129 0.468050 0.386548 -0.039228 -0.029154 -0.020831 5 C 0.417736 -0.076030 -0.027727 0.015129 0.016688 -0.021186 6 H -0.039819 -0.008183 -0.000986 -0.000184 -0.000180 -0.000085 7 H 0.592705 0.007950 -0.008207 0.000911 -0.000213 -0.000991 8 H 0.007950 0.599950 -0.039713 0.007424 -0.010809 -0.000140 9 H -0.008207 -0.039713 0.605201 -0.011727 -0.000559 -0.000026 10 H 0.000911 0.007424 -0.011727 0.561021 -0.030569 -0.002470 11 H -0.000213 -0.010809 -0.000559 -0.030569 0.572594 0.000757 12 F -0.000991 -0.000140 -0.000026 -0.002470 0.000757 9.230765 13 C -0.000002 -0.000987 -0.000669 -0.002951 0.007269 -0.063478 14 C -0.000449 -0.000224 -0.000052 0.003387 -0.006227 0.014828 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000145 0.000031 0.000002 0.000873 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000049 -0.000055 -0.000404 19 H 0.000005 0.000039 -0.000004 0.000085 0.000717 0.000990 20 H -0.009022 -0.000134 -0.000196 -0.000025 0.000028 -0.001225 21 H 0.007828 0.000592 -0.000094 -0.000174 -0.000105 0.000798 13 14 15 16 17 18 1 C -0.042714 -0.020083 -0.002724 0.001411 -0.002161 -0.008948 2 Si 0.287103 -0.043310 0.006681 -0.002549 0.006487 -0.022774 3 C -0.027350 -0.017559 -0.002680 0.000437 0.000518 -0.000589 4 C 0.029862 0.021552 -0.001684 0.001059 -0.004287 -0.000517 5 C -0.034035 0.033679 -0.000428 -0.000644 0.000609 0.000977 6 H -0.001345 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000002 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000987 -0.000224 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000669 -0.000052 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002951 0.003387 -0.000030 0.000002 0.000002 -0.000049 11 H 0.007269 -0.006227 0.000118 -0.000101 0.000873 -0.000055 12 F -0.063478 0.014828 -0.000052 -0.000153 -0.000047 -0.000404 13 C 5.910434 -0.212765 -0.056932 -0.007558 -0.063281 0.408197 14 C -0.212765 5.461267 0.426751 0.384202 0.430487 -0.037754 15 H -0.056932 0.426751 0.575501 -0.031030 -0.034851 -0.005477 16 H -0.007558 0.384202 -0.031030 0.579860 -0.031271 -0.007509 17 H -0.063281 0.430487 -0.034851 -0.031271 0.573417 0.007674 18 H 0.408197 -0.037754 -0.005477 -0.007509 0.007674 0.572352 19 H 0.393458 -0.035508 0.007520 -0.008100 -0.004790 -0.031831 20 H -0.000914 0.004182 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006356 -0.009336 0.002338 -0.000077 0.000161 0.000775 19 20 21 1 C 0.001379 0.390907 0.397594 2 Si -0.008240 -0.046012 0.019447 3 C -0.013228 -0.003184 -0.016190 4 C -0.000765 0.014660 0.021376 5 C -0.000765 0.005601 -0.085851 6 H 0.000010 -0.001842 -0.011234 7 H 0.000005 -0.009022 0.007828 8 H 0.000039 -0.000134 0.000592 9 H -0.000004 -0.000196 -0.000094 10 H 0.000085 -0.000025 -0.000174 11 H 0.000717 0.000028 -0.000105 12 F 0.000990 -0.001225 0.000798 13 C 0.393458 -0.000914 0.006356 14 C -0.035508 0.004182 -0.009336 15 H 0.007520 -0.000064 0.002338 16 H -0.008100 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031831 0.000080 0.000775 19 H 0.571089 -0.000090 -0.000058 20 H -0.000090 0.559590 -0.031294 21 H -0.000058 -0.031294 0.580930 Mulliken charges: 1 1 C -0.637367 2 Si 1.629190 3 C -0.715886 4 C -0.140855 5 C -0.215522 6 H 0.100829 7 H 0.113262 8 H 0.104809 9 H 0.100645 10 H 0.132215 11 H 0.112979 12 F -0.507438 13 C -0.527699 14 C -0.397651 15 H 0.117054 16 H 0.122035 17 H 0.120293 18 H 0.125828 19 H 0.128087 20 H 0.118972 21 H 0.116220 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402175 2 Si 1.629190 3 C -0.470691 4 C 0.064598 5 C -0.001431 12 F -0.507438 13 C -0.273784 14 C -0.038269 APT charges: 1 1 C -0.291531 2 Si 1.590239 3 C -0.294271 4 C 0.117905 5 C 0.117121 6 H -0.057742 7 H -0.039842 8 H -0.043291 9 H -0.055003 10 H -0.014409 11 H -0.002214 12 F -0.713939 13 C -0.273384 14 C 0.085101 15 H -0.014394 16 H -0.033106 17 H -0.014724 18 H -0.021412 19 H -0.022418 20 H -0.010557 21 H -0.008129 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310217 2 Si 1.590239 3 C -0.310893 4 C 0.019610 5 C 0.019537 12 F -0.713939 13 C -0.317213 14 C 0.022877 Electronic spatial extent (au): = 1261.0825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1647 Y= -1.8865 Z= 0.2162 Tot= 1.9060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2512 YY= -63.3031 ZZ= -57.1485 XY= 0.9104 XZ= -0.1737 YZ= 0.5781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6497 YY= -4.4022 ZZ= 1.7525 XY= 0.9104 XZ= -0.1737 YZ= 0.5781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6607 YYY= 2.6083 ZZZ= -2.0525 XYY= 1.7451 XXY= 7.1313 XXZ= -1.6500 XZZ= -2.3398 YZZ= 6.5764 YYZ= 1.9184 XYZ= -1.0189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4733 YYYY= -476.9511 ZZZZ= -332.7441 XXXY= -3.0439 XXXZ= -3.1039 YYYX= -1.3084 YYYZ= 0.1946 ZZZX= 0.9217 ZZZY= -3.3878 XXYY= -232.4939 XXZZ= -211.0448 YYZZ= -123.7764 XXYZ= -2.4348 YYXZ= 1.2704 ZZXY= -1.2934 N-N= 4.866213460825D+02 E-N=-2.449555069912D+03 KE= 6.240502017044D+02 Exact polarizability: 102.746 -1.246 85.358 0.212 1.005 86.804 Approx polarizability: 131.128 -1.852 123.745 0.036 -0.028 123.964 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 -0.000003753 0.000007625 -0.000000041 2 14 0.000009954 -0.000105335 -0.000020215 3 6 -0.001298466 -0.002694678 0.004479221 4 6 0.001388308 -0.000020712 -0.000956332 5 6 0.000325364 0.000141239 0.000059393 6 1 -0.000133129 0.000147179 -0.000144899 7 1 -0.000176091 -0.000289197 0.000080971 8 1 -0.000061799 -0.000207252 0.000022236 9 1 -0.001376958 0.000250549 0.000926997 10 1 0.002619910 0.004215838 -0.002951090 11 1 -0.001298641 -0.001466315 -0.001513614 12 9 0.000012418 0.000028214 -0.000004638 13 6 0.000047635 -0.000042106 0.000034818 14 6 0.000010264 0.000077030 -0.000039454 15 1 0.000041697 -0.000036082 0.000081298 16 1 -0.000072145 -0.000013051 -0.000000061 17 1 0.000023594 -0.000027878 -0.000048830 18 1 -0.000022336 0.000019494 0.000038759 19 1 -0.000032272 0.000025460 -0.000058397 20 1 0.000002920 0.000001061 0.000007879 21 1 -0.000006473 -0.000011084 0.000005997 ------------------------------------------------------------------- Cartesian Forces: Max 0.004479221 RMS 0.001087849 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 486.5375605117 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000011 0.000050 -0.000068 Rot= 1.000000 -0.000010 -0.000001 -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) = -626.034402319 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 0.62533447D+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= 6.63D+01 1.74D+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= 4.47D+00 2.63D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.12D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.35D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.77 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 -- -66.10967 -24.64780 -10.17157 -10.17079 -10.17078 Alpha occ. eigenvalues -- -10.16103 -10.15382 -10.15279 -5.27963 -3.64043 Alpha occ. eigenvalues -- -3.63691 -3.63623 -1.16473 -0.80770 -0.76291 Alpha occ. eigenvalues -- -0.71167 -0.65103 -0.62384 -0.56989 -0.51291 Alpha occ. eigenvalues -- -0.47223 -0.46853 -0.45082 -0.43870 -0.43107 Alpha occ. eigenvalues -- -0.42214 -0.41133 -0.37843 -0.37612 -0.36786 Alpha occ. eigenvalues -- -0.35920 -0.35476 -0.34038 -0.33030 -0.28899 Alpha occ. eigenvalues -- -0.28353 Alpha virt. eigenvalues -- -0.00847 0.00790 0.01417 0.01727 0.02546 Alpha virt. eigenvalues -- 0.03854 0.04251 0.04939 0.05361 0.05656 Alpha virt. eigenvalues -- 0.06875 0.07177 0.07507 0.08856 0.09004 Alpha virt. eigenvalues -- 0.09882 0.10222 0.10444 0.10892 0.12175 Alpha virt. eigenvalues -- 0.12247 0.12924 0.13107 0.13628 0.14208 Alpha virt. eigenvalues -- 0.14370 0.14928 0.15256 0.16145 0.17418 Alpha virt. eigenvalues -- 0.17591 0.18207 0.19552 0.20331 0.20764 Alpha virt. eigenvalues -- 0.21171 0.21914 0.22963 0.23763 0.24730 Alpha virt. eigenvalues -- 0.25459 0.26344 0.27770 0.28751 0.29140 Alpha virt. eigenvalues -- 0.29795 0.30370 0.31738 0.33177 0.34117 Alpha virt. eigenvalues -- 0.34235 0.34815 0.35657 0.36656 0.38194 Alpha virt. eigenvalues -- 0.38777 0.39359 0.41734 0.42022 0.43339 Alpha virt. eigenvalues -- 0.44591 0.46487 0.46942 0.47241 0.48658 Alpha virt. eigenvalues -- 0.52107 0.53029 0.53810 0.54482 0.55807 Alpha virt. eigenvalues -- 0.56759 0.57605 0.59129 0.60152 0.61173 Alpha virt. eigenvalues -- 0.61996 0.62499 0.63741 0.63993 0.65521 Alpha virt. eigenvalues -- 0.66377 0.67362 0.67754 0.70146 0.71173 Alpha virt. eigenvalues -- 0.71508 0.72954 0.73667 0.74179 0.74869 Alpha virt. eigenvalues -- 0.75008 0.75313 0.77346 0.78778 0.80989 Alpha virt. eigenvalues -- 0.82273 0.84579 0.87346 0.89127 0.90703 Alpha virt. eigenvalues -- 0.91388 0.93594 0.95336 0.96941 1.01118 Alpha virt. eigenvalues -- 1.02387 1.04572 1.05720 1.07071 1.09982 Alpha virt. eigenvalues -- 1.12127 1.14521 1.17275 1.18966 1.20858 Alpha virt. eigenvalues -- 1.23246 1.23726 1.25509 1.27677 1.29227 Alpha virt. eigenvalues -- 1.30093 1.31245 1.31627 1.34060 1.38597 Alpha virt. eigenvalues -- 1.38817 1.39748 1.39981 1.41716 1.45644 Alpha virt. eigenvalues -- 1.47301 1.48586 1.49188 1.50192 1.52299 Alpha virt. eigenvalues -- 1.58013 1.66650 1.67325 1.69308 1.70804 Alpha virt. eigenvalues -- 1.72888 1.76212 1.79893 1.81802 1.83233 Alpha virt. eigenvalues -- 1.84335 1.85570 1.86118 1.88292 1.89843 Alpha virt. eigenvalues -- 1.92587 1.94716 1.96205 1.98961 2.01738 Alpha virt. eigenvalues -- 2.04170 2.07647 2.09429 2.13517 2.14757 Alpha virt. eigenvalues -- 2.16145 2.17637 2.21106 2.21830 2.23618 Alpha virt. eigenvalues -- 2.25066 2.25979 2.26517 2.28114 2.30258 Alpha virt. eigenvalues -- 2.32114 2.32873 2.35705 2.35877 2.37893 Alpha virt. eigenvalues -- 2.40300 2.41722 2.44400 2.44851 2.46892 Alpha virt. eigenvalues -- 2.52183 2.55761 2.56809 2.61206 2.64103 Alpha virt. eigenvalues -- 2.72546 2.74190 2.74769 2.77014 2.78326 Alpha virt. eigenvalues -- 2.80579 2.81594 2.82782 2.83634 2.85109 Alpha virt. eigenvalues -- 2.86567 2.89605 2.91861 2.99932 3.02737 Alpha virt. eigenvalues -- 3.11916 3.20032 3.21991 3.23070 3.25807 Alpha virt. eigenvalues -- 3.27586 3.28643 3.32004 3.34308 3.38585 Alpha virt. eigenvalues -- 3.38823 3.41021 3.44238 3.45031 3.45851 Alpha virt. eigenvalues -- 3.49160 3.51516 3.53055 3.55044 3.55838 Alpha virt. eigenvalues -- 3.56977 3.59730 3.61073 3.62651 3.63846 Alpha virt. eigenvalues -- 3.64839 3.66586 3.68739 3.74384 3.75899 Alpha virt. eigenvalues -- 3.79453 3.81558 3.86283 3.89744 3.92596 Alpha virt. eigenvalues -- 4.18445 4.19513 4.20942 4.22485 4.23293 Alpha virt. eigenvalues -- 4.27597 4.31138 4.39573 4.41827 4.42415 Alpha virt. eigenvalues -- 4.46234 5.98001 6.39847 6.43017 6.48871 Alpha virt. eigenvalues -- 9.10150 9.10416 9.22895 9.28029 9.46734 Alpha virt. eigenvalues -- 11.54151 11.68304 11.73871 23.84848 23.89918 Alpha virt. eigenvalues -- 23.96315 23.98929 24.01585 24.05043 66.89882 Alpha virt. eigenvalues -- 141.47702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565179 0.298294 0.092674 -0.119787 0.139689 -0.027203 2 Si 0.298294 11.496085 0.256696 -0.066127 -0.131162 -0.003189 3 C 0.092674 0.256696 5.723429 0.040992 -0.021549 0.011755 4 C -0.119787 -0.066127 0.040992 5.396030 0.109032 -0.037259 5 C 0.139689 -0.131162 -0.021549 0.109032 5.464283 0.412088 6 H -0.027203 -0.003189 0.011755 -0.037259 0.412088 0.606354 7 H -0.058454 0.025357 -0.015685 -0.032738 0.417701 -0.039893 8 H -0.000765 0.023597 -0.076115 0.468768 -0.076263 -0.008184 9 H 0.013318 0.002123 -0.017821 0.386663 -0.027193 -0.000994 10 H -0.009978 -0.016784 0.392202 -0.040845 0.015519 -0.000182 11 H -0.005408 -0.024366 0.394216 -0.029579 0.016701 -0.000181 12 F 0.034312 0.308812 0.027758 -0.021167 -0.020997 -0.000086 13 C -0.042843 0.287697 -0.028050 0.030077 -0.034175 -0.001342 14 C -0.020010 -0.043552 -0.017452 0.021519 0.033748 0.000583 15 H -0.002741 0.006719 -0.002720 -0.001668 -0.000431 0.000027 16 H 0.001402 -0.002515 0.000428 0.001056 -0.000641 -0.000002 17 H -0.002144 0.006437 0.000576 -0.004278 0.000590 0.000003 18 H -0.008903 -0.022850 -0.000536 -0.000528 0.000964 -0.000000 19 H 0.001390 -0.008294 -0.013309 -0.000705 -0.000783 0.000011 20 H 0.391034 -0.046059 -0.003176 0.014639 0.005552 -0.001847 21 H 0.397582 0.019648 -0.016330 0.021299 -0.085796 -0.011240 7 8 9 10 11 12 1 C -0.058454 -0.000765 0.013318 -0.009978 -0.005408 0.034312 2 Si 0.025357 0.023597 0.002123 -0.016784 -0.024366 0.308812 3 C -0.015685 -0.076115 -0.017821 0.392202 0.394216 0.027758 4 C -0.032738 0.468768 0.386663 -0.040845 -0.029579 -0.021167 5 C 0.417701 -0.076263 -0.027193 0.015519 0.016701 -0.020997 6 H -0.039893 -0.008184 -0.000994 -0.000182 -0.000181 -0.000086 7 H 0.592517 0.007950 -0.008212 0.000934 -0.000211 -0.000997 8 H 0.007950 0.600176 -0.039921 0.007401 -0.010775 -0.000141 9 H -0.008212 -0.039921 0.604565 -0.011776 -0.000585 -0.000024 10 H 0.000934 0.007401 -0.011776 0.561843 -0.029737 -0.002400 11 H -0.000211 -0.010775 -0.000585 -0.029737 0.572381 0.000768 12 F -0.000997 -0.000141 -0.000024 -0.002400 0.000768 9.230691 13 C 0.000006 -0.000982 -0.000651 -0.003092 0.007404 -0.063646 14 C -0.000450 -0.000197 -0.000063 0.003404 -0.006362 0.014836 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000144 0.000030 -0.000002 0.000880 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000052 -0.000055 -0.000390 19 H 0.000005 0.000038 -0.000004 0.000090 0.000712 0.000984 20 H -0.009012 -0.000133 -0.000195 -0.000031 0.000028 -0.001217 21 H 0.007832 0.000602 -0.000095 -0.000170 -0.000107 0.000805 13 14 15 16 17 18 1 C -0.042843 -0.020010 -0.002741 0.001402 -0.002144 -0.008903 2 Si 0.287697 -0.043552 0.006719 -0.002515 0.006437 -0.022850 3 C -0.028050 -0.017452 -0.002720 0.000428 0.000576 -0.000536 4 C 0.030077 0.021519 -0.001668 0.001056 -0.004278 -0.000528 5 C -0.034175 0.033748 -0.000431 -0.000641 0.000590 0.000964 6 H -0.001342 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000006 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.000982 -0.000197 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000651 -0.000063 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003092 0.003404 -0.000029 0.000002 -0.000002 -0.000052 11 H 0.007404 -0.006362 0.000119 -0.000100 0.000880 -0.000055 12 F -0.063646 0.014836 -0.000052 -0.000153 -0.000047 -0.000390 13 C 5.911098 -0.213244 -0.056955 -0.007590 -0.063249 0.408177 14 C -0.213244 5.461987 0.426732 0.384173 0.430407 -0.037768 15 H -0.056955 0.426732 0.575527 -0.031024 -0.034846 -0.005478 16 H -0.007590 0.384173 -0.031024 0.579866 -0.031267 -0.007509 17 H -0.063249 0.430407 -0.034846 -0.031267 0.573415 0.007672 18 H 0.408177 -0.037768 -0.005478 -0.007509 0.007672 0.572319 19 H 0.393560 -0.035531 0.007518 -0.008098 -0.004789 -0.031808 20 H -0.000878 0.004168 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006354 -0.009345 0.002337 -0.000077 0.000161 0.000771 19 20 21 1 C 0.001390 0.391034 0.397582 2 Si -0.008294 -0.046059 0.019648 3 C -0.013309 -0.003176 -0.016330 4 C -0.000705 0.014639 0.021299 5 C -0.000783 0.005552 -0.085796 6 H 0.000011 -0.001847 -0.011240 7 H 0.000005 -0.009012 0.007832 8 H 0.000038 -0.000133 0.000602 9 H -0.000004 -0.000195 -0.000095 10 H 0.000090 -0.000031 -0.000170 11 H 0.000712 0.000028 -0.000107 12 F 0.000984 -0.001217 0.000805 13 C 0.393560 -0.000878 0.006354 14 C -0.035531 0.004168 -0.009345 15 H 0.007518 -0.000064 0.002337 16 H -0.008098 -0.000002 -0.000077 17 H -0.004789 -0.000017 0.000161 18 H -0.031808 0.000079 0.000771 19 H 0.571011 -0.000090 -0.000058 20 H -0.000090 0.559564 -0.031308 21 H -0.000058 -0.031308 0.580920 Mulliken charges: 1 1 C -0.636638 2 Si 1.633433 3 C -0.727983 4 C -0.135396 5 C -0.216875 6 H 0.100782 7 H 0.113328 8 H 0.104842 9 H 0.100829 10 H 0.133684 11 H 0.114258 12 F -0.507650 13 C -0.527675 14 C -0.397583 15 H 0.117067 16 H 0.122061 17 H 0.120316 18 H 0.125871 19 H 0.128151 20 H 0.118965 21 H 0.116214 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401459 2 Si 1.633433 3 C -0.480042 4 C 0.070274 5 C -0.002765 12 F -0.507650 13 C -0.273654 14 C -0.038139 APT charges: 1 1 C -0.291332 2 Si 1.589844 3 C -0.287126 4 C 0.114088 5 C 0.116570 6 H -0.057553 7 H -0.039452 8 H -0.043241 9 H -0.052915 10 H -0.018254 11 H -0.004415 12 F -0.713296 13 C -0.273333 14 C 0.085305 15 H -0.014456 16 H -0.033164 17 H -0.014716 18 H -0.021438 19 H -0.022437 20 H -0.010531 21 H -0.008149 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310013 2 Si 1.589844 3 C -0.309795 4 C 0.017932 5 C 0.019565 12 F -0.713296 13 C -0.317207 14 C 0.022969 Electronic spatial extent (au): = 1261.2841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1586 Y= -1.8932 Z= 0.2233 Tot= 1.9129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2331 YY= -63.3115 ZZ= -57.1883 XY= 0.8967 XZ= -0.1720 YZ= 0.5886 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6779 YY= -4.4005 ZZ= 1.7226 XY= 0.8967 XZ= -0.1720 YZ= 0.5886 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5626 YYY= 2.5720 ZZZ= -1.8529 XYY= 1.7708 XXY= 7.0856 XXZ= -1.6272 XZZ= -2.3528 YZZ= 6.5578 YYZ= 1.9382 XYZ= -1.0129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0165 YYYY= -477.1024 ZZZZ= -333.5892 XXXY= -3.3038 XXXZ= -3.0737 YYYX= -1.4838 YYYZ= 0.2820 ZZZX= 1.0706 ZZZY= -3.3059 XXYY= -232.4334 XXZZ= -211.1081 YYZZ= -123.8648 XXYZ= -2.3842 YYXZ= 1.2623 ZZXY= -1.3160 N-N= 4.865375605117D+02 E-N=-2.449369099288D+03 KE= 6.240251398564D+02 Exact polarizability: 102.755 -1.112 85.523 0.210 0.904 87.039 Approx polarizability: 131.199 -1.631 124.067 0.052 -0.158 124.245 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 0.000003998 -0.000010550 0.000000894 2 14 -0.000010162 0.000107502 0.000021709 3 6 0.001192813 0.002506703 -0.004293354 4 6 -0.001411911 0.000029611 0.000968869 5 6 -0.000325962 -0.000142915 -0.000059682 6 1 0.000133485 -0.000150228 0.000143977 7 1 0.000176713 0.000289058 -0.000079523 8 1 0.000061194 0.000207194 -0.000025915 9 1 0.001399718 -0.000252732 -0.000944176 10 1 -0.002486739 -0.003993682 0.002801708 11 1 0.001271604 0.001439109 0.001481145 12 9 -0.000012292 -0.000028128 0.000009807 13 6 -0.000047378 0.000042080 -0.000033967 14 6 -0.000010462 -0.000077178 0.000037541 15 1 -0.000041623 0.000034131 -0.000083815 16 1 0.000072076 0.000012929 -0.000002128 17 1 -0.000023694 0.000029358 0.000045882 18 1 0.000022599 -0.000021001 -0.000036671 19 1 0.000032236 -0.000023593 0.000060130 20 1 -0.000002811 -0.000005071 -0.000005634 21 1 0.000006599 0.000007403 -0.000006795 ------------------------------------------------------------------- Cartesian Forces: Max 0.004293354 RMS 0.001040939 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 486.5786200017 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000004 -0.000008 -0.000088 Rot= 1.000000 0.000009 0.000015 -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) = -626.034400767 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 0.62953214D+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= 6.63D+01 1.74D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.30D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.17D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64782 -10.17173 -10.17086 -10.17077 Alpha occ. eigenvalues -- -10.16099 -10.15281 -10.15254 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71198 -0.65125 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47218 -0.46865 -0.45069 -0.43877 -0.43133 Alpha occ. eigenvalues -- -0.42215 -0.41152 -0.37844 -0.37628 -0.36811 Alpha occ. eigenvalues -- -0.35917 -0.35472 -0.34038 -0.33044 -0.28895 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00842 0.00789 0.01415 0.01734 0.02561 Alpha virt. eigenvalues -- 0.03857 0.04259 0.04935 0.05359 0.05669 Alpha virt. eigenvalues -- 0.06877 0.07180 0.07509 0.08869 0.09006 Alpha virt. eigenvalues -- 0.09891 0.10225 0.10439 0.10901 0.12177 Alpha virt. eigenvalues -- 0.12252 0.12932 0.13107 0.13628 0.14205 Alpha virt. eigenvalues -- 0.14392 0.14947 0.15259 0.16147 0.17428 Alpha virt. eigenvalues -- 0.17575 0.18199 0.19567 0.20348 0.20784 Alpha virt. eigenvalues -- 0.21175 0.21918 0.22974 0.23773 0.24738 Alpha virt. eigenvalues -- 0.25462 0.26353 0.27778 0.28763 0.29158 Alpha virt. eigenvalues -- 0.29827 0.30376 0.31750 0.33208 0.34115 Alpha virt. eigenvalues -- 0.34228 0.34821 0.35673 0.36656 0.38197 Alpha virt. eigenvalues -- 0.38765 0.39366 0.41734 0.42022 0.43340 Alpha virt. eigenvalues -- 0.44565 0.46481 0.46956 0.47243 0.48665 Alpha virt. eigenvalues -- 0.52121 0.53009 0.53803 0.54491 0.55805 Alpha virt. eigenvalues -- 0.56771 0.57613 0.59107 0.60156 0.61182 Alpha virt. eigenvalues -- 0.62006 0.62517 0.63748 0.64063 0.65536 Alpha virt. eigenvalues -- 0.66369 0.67404 0.67765 0.70206 0.71179 Alpha virt. eigenvalues -- 0.71534 0.72948 0.73690 0.74221 0.74949 Alpha virt. eigenvalues -- 0.75098 0.75315 0.77372 0.78777 0.81030 Alpha virt. eigenvalues -- 0.82262 0.84567 0.87345 0.89118 0.90687 Alpha virt. eigenvalues -- 0.91414 0.93590 0.95340 0.96961 1.01128 Alpha virt. eigenvalues -- 1.02396 1.04569 1.05743 1.07068 1.09985 Alpha virt. eigenvalues -- 1.12118 1.14537 1.17267 1.18957 1.20859 Alpha virt. eigenvalues -- 1.23247 1.23717 1.25540 1.27675 1.29215 Alpha virt. eigenvalues -- 1.30104 1.31265 1.31610 1.34057 1.38586 Alpha virt. eigenvalues -- 1.38834 1.39742 1.39975 1.41726 1.45635 Alpha virt. eigenvalues -- 1.47307 1.48578 1.49187 1.50204 1.52296 Alpha virt. eigenvalues -- 1.58030 1.66695 1.67298 1.69513 1.70861 Alpha virt. eigenvalues -- 1.72891 1.76207 1.79948 1.81848 1.83315 Alpha virt. eigenvalues -- 1.84387 1.85628 1.86237 1.88312 1.89854 Alpha virt. eigenvalues -- 1.92667 1.94751 1.96219 1.98932 2.01765 Alpha virt. eigenvalues -- 2.04241 2.07606 2.09463 2.13686 2.14662 Alpha virt. eigenvalues -- 2.16236 2.17641 2.21177 2.22209 2.23699 Alpha virt. eigenvalues -- 2.25237 2.25992 2.26503 2.28064 2.30188 Alpha virt. eigenvalues -- 2.32149 2.33060 2.35806 2.36310 2.37952 Alpha virt. eigenvalues -- 2.40354 2.41738 2.44571 2.44960 2.46827 Alpha virt. eigenvalues -- 2.52242 2.55818 2.56861 2.61361 2.64157 Alpha virt. eigenvalues -- 2.72543 2.74207 2.74770 2.77046 2.78322 Alpha virt. eigenvalues -- 2.80629 2.81593 2.82763 2.83639 2.85099 Alpha virt. eigenvalues -- 2.86579 2.89643 2.91929 2.99922 3.02753 Alpha virt. eigenvalues -- 3.11918 3.19912 3.22057 3.23080 3.25817 Alpha virt. eigenvalues -- 3.27577 3.28618 3.32080 3.34372 3.38631 Alpha virt. eigenvalues -- 3.38808 3.41041 3.44234 3.45043 3.45815 Alpha virt. eigenvalues -- 3.49145 3.51528 3.53075 3.55027 3.55879 Alpha virt. eigenvalues -- 3.56950 3.59733 3.61071 3.62676 3.63829 Alpha virt. eigenvalues -- 3.64850 3.66593 3.68766 3.74356 3.75845 Alpha virt. eigenvalues -- 3.79434 3.81481 3.86309 3.89826 3.92618 Alpha virt. eigenvalues -- 4.18886 4.19465 4.21210 4.22494 4.23466 Alpha virt. eigenvalues -- 4.27880 4.31315 4.39666 4.41826 4.42451 Alpha virt. eigenvalues -- 4.46294 5.98014 6.39846 6.43016 6.48870 Alpha virt. eigenvalues -- 9.10150 9.10413 9.22902 9.28030 9.46734 Alpha virt. eigenvalues -- 11.54146 11.68303 11.73868 23.84948 23.89977 Alpha virt. eigenvalues -- 23.96671 23.99094 24.01640 24.05156 66.89882 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565575 0.298139 0.092834 -0.119241 0.139083 -0.027257 2 Si 0.298139 11.496582 0.258689 -0.067633 -0.130383 -0.003134 3 C 0.092834 0.258689 5.710389 0.046462 -0.023522 0.011710 4 C -0.119241 -0.067633 0.046462 5.392670 0.110330 -0.037364 5 C 0.139083 -0.130383 -0.023522 0.110330 5.464326 0.412170 6 H -0.027257 -0.003134 0.011710 -0.037364 0.412170 0.606345 7 H -0.058427 0.025315 -0.015532 -0.032974 0.417714 -0.039855 8 H -0.000777 0.023634 -0.075840 0.468392 -0.076143 -0.008183 9 H 0.013384 0.002175 -0.017957 0.386579 -0.027459 -0.000991 10 H -0.010122 -0.016136 0.392693 -0.040122 0.015335 -0.000183 11 H -0.005429 -0.024325 0.394803 -0.029270 0.016694 -0.000180 12 F 0.034418 0.308711 0.027485 -0.020983 -0.021108 -0.000085 13 C -0.042577 0.287752 -0.027920 0.029889 -0.034057 -0.001343 14 C -0.020009 -0.043813 -0.017545 0.021709 0.033708 0.000583 15 H -0.002801 0.006729 -0.002761 -0.001671 -0.000399 0.000027 16 H 0.001394 -0.002536 0.000446 0.001055 -0.000640 -0.000002 17 H -0.002074 0.006459 0.000562 -0.004281 0.000570 0.000003 18 H -0.008806 -0.022758 -0.000449 -0.000596 0.001016 -0.000000 19 H 0.001327 -0.008250 -0.013434 -0.000667 -0.000824 0.000010 20 H 0.390959 -0.046071 -0.003191 0.014668 0.005586 -0.001846 21 H 0.397609 0.019623 -0.016206 0.021260 -0.085871 -0.011234 7 8 9 10 11 12 1 C -0.058427 -0.000777 0.013384 -0.010122 -0.005429 0.034418 2 Si 0.025315 0.023634 0.002175 -0.016136 -0.024325 0.308711 3 C -0.015532 -0.075840 -0.017957 0.392693 0.394803 0.027485 4 C -0.032974 0.468392 0.386579 -0.040122 -0.029270 -0.020983 5 C 0.417714 -0.076143 -0.027459 0.015335 0.016694 -0.021108 6 H -0.039855 -0.008183 -0.000991 -0.000183 -0.000180 -0.000085 7 H 0.592612 0.007950 -0.008209 0.000922 -0.000212 -0.000992 8 H 0.007950 0.600081 -0.039821 0.007414 -0.010790 -0.000141 9 H -0.008209 -0.039821 0.604892 -0.011752 -0.000573 -0.000025 10 H 0.000922 0.007414 -0.011752 0.561402 -0.030146 -0.002434 11 H -0.000212 -0.010790 -0.000573 -0.030146 0.572467 0.000761 12 F -0.000992 -0.000141 -0.000025 -0.002434 0.000761 9.230742 13 C 0.000001 -0.000980 -0.000660 -0.003042 0.007381 -0.063550 14 C -0.000451 -0.000218 -0.000056 0.003387 -0.006286 0.014832 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000119 -0.000054 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000142 0.000031 -0.000001 0.000874 -0.000045 18 H 0.000010 0.000008 0.000009 -0.000051 -0.000057 -0.000395 19 H 0.000005 0.000038 -0.000004 0.000086 0.000714 0.000984 20 H -0.009018 -0.000133 -0.000195 -0.000028 0.000028 -0.001222 21 H 0.007830 0.000598 -0.000095 -0.000172 -0.000106 0.000804 13 14 15 16 17 18 1 C -0.042577 -0.020009 -0.002801 0.001394 -0.002074 -0.008806 2 Si 0.287752 -0.043813 0.006729 -0.002536 0.006459 -0.022758 3 C -0.027920 -0.017545 -0.002761 0.000446 0.000562 -0.000449 4 C 0.029889 0.021709 -0.001671 0.001055 -0.004281 -0.000596 5 C -0.034057 0.033708 -0.000399 -0.000640 0.000570 0.001016 6 H -0.001343 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000001 -0.000451 0.000005 0.000000 0.000007 0.000010 8 H -0.000980 -0.000218 -0.000039 -0.000009 0.000142 0.000008 9 H -0.000660 -0.000056 -0.000002 -0.000001 0.000031 0.000009 10 H -0.003042 0.003387 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007381 -0.006286 0.000119 -0.000101 0.000874 -0.000057 12 F -0.063550 0.014832 -0.000054 -0.000153 -0.000045 -0.000395 13 C 5.910431 -0.213005 -0.057058 -0.007568 -0.063153 0.407989 14 C -0.213005 5.461916 0.426612 0.384164 0.430556 -0.037076 15 H -0.057058 0.426612 0.575874 -0.030994 -0.034848 -0.005475 16 H -0.007568 0.384164 -0.030994 0.579868 -0.031298 -0.007496 17 H -0.063153 0.430556 -0.034848 -0.031298 0.573070 0.007683 18 H 0.407989 -0.037076 -0.005475 -0.007496 0.007683 0.571557 19 H 0.393663 -0.036224 0.007509 -0.008111 -0.004793 -0.031817 20 H -0.000896 0.004184 -0.000063 -0.000002 -0.000018 0.000080 21 H 0.006317 -0.009361 0.002351 -0.000077 0.000160 0.000775 19 20 21 1 C 0.001327 0.390959 0.397609 2 Si -0.008250 -0.046071 0.019623 3 C -0.013434 -0.003191 -0.016206 4 C -0.000667 0.014668 0.021260 5 C -0.000824 0.005586 -0.085871 6 H 0.000010 -0.001846 -0.011234 7 H 0.000005 -0.009018 0.007830 8 H 0.000038 -0.000133 0.000598 9 H -0.000004 -0.000195 -0.000095 10 H 0.000086 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000984 -0.001222 0.000804 13 C 0.393663 -0.000896 0.006317 14 C -0.036224 0.004184 -0.009361 15 H 0.007509 -0.000063 0.002351 16 H -0.008111 -0.000002 -0.000077 17 H -0.004793 -0.000018 0.000160 18 H -0.031817 0.000080 0.000775 19 H 0.571863 -0.000090 -0.000056 20 H -0.000090 0.559585 -0.031299 21 H -0.000056 -0.031299 0.580935 Mulliken charges: 1 1 C -0.637202 2 Si 1.631230 3 C -0.721716 4 C -0.138210 5 C -0.216126 6 H 0.100810 7 H 0.113298 8 H 0.104818 9 H 0.100729 10 H 0.132977 11 H 0.113634 12 F -0.507550 13 C -0.527612 14 C -0.397608 15 H 0.116967 16 H 0.122057 17 H 0.120393 18 H 0.125849 19 H 0.128067 20 H 0.118981 21 H 0.116213 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402008 2 Si 1.631230 3 C -0.475105 4 C 0.067338 5 C -0.002018 12 F -0.507550 13 C -0.273697 14 C -0.038191 APT charges: 1 1 C -0.291525 2 Si 1.590032 3 C -0.290586 4 C 0.116013 5 C 0.116803 6 H -0.057668 7 H -0.039656 8 H -0.043269 9 H -0.053933 10 H -0.016246 11 H -0.003363 12 F -0.713606 13 C -0.273396 14 C 0.085255 15 H -0.014926 16 H -0.033150 17 H -0.014247 18 H -0.019921 19 H -0.023906 20 H -0.010610 21 H -0.008094 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310229 2 Si 1.590032 3 C -0.310195 4 C 0.018810 5 C 0.019479 12 F -0.713606 13 C -0.317223 14 C 0.022932 Electronic spatial extent (au): = 1261.1858 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1614 Y= -1.8895 Z= 0.2226 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2425 YY= -63.3067 ZZ= -57.1693 XY= 0.9030 XZ= -0.1798 YZ= 0.5903 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6637 YY= -4.4005 ZZ= 1.7369 XY= 0.9030 XZ= -0.1798 YZ= 0.5903 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6071 YYY= 2.5910 ZZZ= -1.9320 XYY= 1.7561 XXY= 7.1102 XXZ= -1.6206 XZZ= -2.3432 YZZ= 6.5705 YYZ= 1.9254 XYZ= -1.0319 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2570 YYYY= -477.0021 ZZZZ= -333.1823 XXXY= -3.1842 XXXZ= -3.2085 YYYX= -1.3995 YYYZ= 0.3386 ZZZX= 0.8969 ZZZY= -3.2765 XXYY= -232.4575 XXZZ= -211.0861 YYZZ= -123.8260 XXYZ= -2.3503 YYXZ= 1.2598 ZZXY= -1.3139 N-N= 4.865786200017D+02 E-N=-2.449460263403D+03 KE= 6.240374392838D+02 Exact polarizability: 102.758 -1.172 85.426 0.328 0.856 86.933 Approx polarizability: 131.175 -1.732 123.883 0.220 -0.250 124.123 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 -0.000015195 -0.000009774 0.000101113 2 14 -0.000007356 -0.000010813 -0.000143463 3 6 -0.000005416 -0.000007690 0.000050611 4 6 -0.000027157 0.000002453 0.000012243 5 6 -0.000001160 0.000002934 -0.000009183 6 1 0.000004610 -0.000006124 0.000006498 7 1 -0.000001696 -0.000000994 0.000001401 8 1 0.000002038 0.000005004 -0.000002216 9 1 0.000026126 -0.000003412 -0.000015596 10 1 0.000010937 0.000022977 -0.000011900 11 1 -0.000018291 -0.000012321 -0.000017278 12 9 0.000002220 0.000001437 0.000020203 13 6 -0.000086843 -0.000624841 -0.006609493 14 6 0.000008050 0.000140592 0.002058957 15 1 -0.000588458 0.000493715 -0.001123083 16 1 0.000049179 0.000013275 0.000056015 17 1 0.000529919 -0.000647314 -0.001014896 18 1 -0.001889778 0.002094313 0.003362756 19 1 0.001980515 -0.001463931 0.003358036 20 1 -0.000005667 -0.000052921 -0.000041528 21 1 0.000033425 0.000063436 -0.000039198 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609493 RMS 0.001185803 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 486.5802614431 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000004 0.000008 0.000088 Rot= 1.000000 -0.000009 -0.000015 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) = -626.034400815 A.U. after 7 cycles NFock= 7 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 0.62994808D+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= 6.63D+01 1.75D+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= 4.46D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.05D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.02D-13 5.24D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17174 -10.17085 -10.17073 Alpha occ. eigenvalues -- -10.16100 -10.15275 -10.15257 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80770 -0.76293 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62396 -0.57003 -0.51307 Alpha occ. eigenvalues -- -0.47213 -0.46856 -0.45102 -0.43859 -0.43131 Alpha occ. eigenvalues -- -0.42216 -0.41154 -0.37843 -0.37627 -0.36815 Alpha occ. eigenvalues -- -0.35919 -0.35472 -0.34038 -0.33045 -0.28896 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01414 0.01737 0.02557 Alpha virt. eigenvalues -- 0.03854 0.04259 0.04943 0.05363 0.05666 Alpha virt. eigenvalues -- 0.06871 0.07181 0.07508 0.08867 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10220 0.10454 0.10895 0.12182 Alpha virt. eigenvalues -- 0.12250 0.12917 0.13104 0.13630 0.14213 Alpha virt. eigenvalues -- 0.14390 0.14934 0.15251 0.16143 0.17412 Alpha virt. eigenvalues -- 0.17624 0.18232 0.19564 0.20322 0.20772 Alpha virt. eigenvalues -- 0.21190 0.21913 0.22984 0.23760 0.24739 Alpha virt. eigenvalues -- 0.25463 0.26357 0.27778 0.28768 0.29163 Alpha virt. eigenvalues -- 0.29819 0.30379 0.31732 0.33203 0.34111 Alpha virt. eigenvalues -- 0.34251 0.34818 0.35658 0.36664 0.38197 Alpha virt. eigenvalues -- 0.38786 0.39364 0.41731 0.42023 0.43334 Alpha virt. eigenvalues -- 0.44569 0.46490 0.46946 0.47241 0.48656 Alpha virt. eigenvalues -- 0.52117 0.53069 0.53801 0.54456 0.55801 Alpha virt. eigenvalues -- 0.56746 0.57593 0.59163 0.60166 0.61151 Alpha virt. eigenvalues -- 0.62023 0.62471 0.63782 0.64077 0.65550 Alpha virt. eigenvalues -- 0.66373 0.67386 0.67787 0.70172 0.71178 Alpha virt. eigenvalues -- 0.71516 0.72983 0.73702 0.74208 0.74985 Alpha virt. eigenvalues -- 0.75105 0.75294 0.77333 0.78810 0.81011 Alpha virt. eigenvalues -- 0.82272 0.84550 0.87342 0.89132 0.90725 Alpha virt. eigenvalues -- 0.91374 0.93595 0.95352 0.96952 1.01126 Alpha virt. eigenvalues -- 1.02394 1.04581 1.05696 1.07087 1.09979 Alpha virt. eigenvalues -- 1.12121 1.14535 1.17299 1.18960 1.20854 Alpha virt. eigenvalues -- 1.23264 1.23724 1.25477 1.27674 1.29240 Alpha virt. eigenvalues -- 1.30107 1.31251 1.31627 1.34049 1.38583 Alpha virt. eigenvalues -- 1.38834 1.39740 1.39995 1.41714 1.45644 Alpha virt. eigenvalues -- 1.47302 1.48578 1.49192 1.50193 1.52309 Alpha virt. eigenvalues -- 1.58030 1.66625 1.67335 1.69521 1.70851 Alpha virt. eigenvalues -- 1.72899 1.76218 1.79927 1.81837 1.83350 Alpha virt. eigenvalues -- 1.84417 1.85648 1.86240 1.88299 1.89867 Alpha virt. eigenvalues -- 1.92580 1.94748 1.96175 1.99101 2.01783 Alpha virt. eigenvalues -- 2.04193 2.07671 2.09453 2.13437 2.14856 Alpha virt. eigenvalues -- 2.16198 2.17711 2.21099 2.22209 2.23623 Alpha virt. eigenvalues -- 2.25180 2.26087 2.26569 2.28199 2.30214 Alpha virt. eigenvalues -- 2.32164 2.33011 2.35891 2.36123 2.37929 Alpha virt. eigenvalues -- 2.40362 2.41727 2.44466 2.44925 2.47111 Alpha virt. eigenvalues -- 2.52267 2.55827 2.56847 2.61353 2.64092 Alpha virt. eigenvalues -- 2.72547 2.74254 2.74754 2.77004 2.78302 Alpha virt. eigenvalues -- 2.80569 2.81575 2.82773 2.83687 2.85159 Alpha virt. eigenvalues -- 2.86571 2.89630 2.91883 2.99977 3.02741 Alpha virt. eigenvalues -- 3.11911 3.20080 3.21913 3.23081 3.25870 Alpha virt. eigenvalues -- 3.27572 3.28644 3.31958 3.34381 3.38593 Alpha virt. eigenvalues -- 3.38851 3.41041 3.44289 3.45001 3.45801 Alpha virt. eigenvalues -- 3.49111 3.51570 3.53049 3.55032 3.55886 Alpha virt. eigenvalues -- 3.56951 3.59736 3.61076 3.62660 3.63857 Alpha virt. eigenvalues -- 3.64869 3.66609 3.68738 3.74360 3.75852 Alpha virt. eigenvalues -- 3.79421 3.81491 3.86279 3.89827 3.92641 Alpha virt. eigenvalues -- 4.18840 4.19535 4.21256 4.22449 4.23520 Alpha virt. eigenvalues -- 4.27896 4.31308 4.39670 4.41832 4.42440 Alpha virt. eigenvalues -- 4.46293 5.98012 6.39846 6.43016 6.48870 Alpha virt. eigenvalues -- 9.10147 9.10415 9.22901 9.28033 9.46733 Alpha virt. eigenvalues -- 11.54146 11.68304 11.73870 23.84951 23.89972 Alpha virt. eigenvalues -- 23.96672 23.99120 24.01642 24.05156 66.89882 Alpha virt. eigenvalues -- 141.47706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565950 0.297913 0.093323 -0.120015 0.139332 -0.027174 2 Si 0.297913 11.496058 0.258619 -0.066849 -0.130347 -0.003166 3 C 0.093323 0.258619 5.709987 0.046212 -0.023301 0.011759 4 C -0.120015 -0.066849 0.046212 5.393374 0.109702 -0.037412 5 C 0.139332 -0.130347 -0.023301 0.109702 5.464642 0.412109 6 H -0.027174 -0.003166 0.011759 -0.037412 0.412109 0.606370 7 H -0.058461 0.025305 -0.015573 -0.032890 0.417721 -0.039858 8 H -0.000779 0.023596 -0.075822 0.468432 -0.076151 -0.008185 9 H 0.013361 0.002222 -0.018040 0.386634 -0.027458 -0.000990 10 H -0.010129 -0.016252 0.392635 -0.039974 0.015310 -0.000183 11 H -0.005394 -0.024221 0.394947 -0.029465 0.016695 -0.000180 12 F 0.034481 0.308717 0.027456 -0.021014 -0.021076 -0.000085 13 C -0.042980 0.287088 -0.027469 0.030045 -0.034152 -0.001344 14 C -0.020081 -0.043068 -0.017464 0.021362 0.033721 0.000584 15 H -0.002665 0.006674 -0.002640 -0.001682 -0.000460 0.000027 16 H 0.001420 -0.002533 0.000419 0.001061 -0.000645 -0.000002 17 H -0.002233 0.006470 0.000531 -0.004285 0.000630 0.000003 18 H -0.009049 -0.022846 -0.000673 -0.000453 0.000927 -0.000000 19 H 0.001442 -0.008262 -0.013106 -0.000804 -0.000724 0.000011 20 H 0.390981 -0.045998 -0.003170 0.014632 0.005567 -0.001844 21 H 0.397564 0.019474 -0.016313 0.021413 -0.085774 -0.011240 7 8 9 10 11 12 1 C -0.058461 -0.000779 0.013361 -0.010129 -0.005394 0.034481 2 Si 0.025305 0.023596 0.002222 -0.016252 -0.024221 0.308717 3 C -0.015573 -0.075822 -0.018040 0.392635 0.394947 0.027456 4 C -0.032890 0.468432 0.386634 -0.039974 -0.029465 -0.021014 5 C 0.417721 -0.076151 -0.027458 0.015310 0.016695 -0.021076 6 H -0.039858 -0.008185 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592613 0.007950 -0.008210 0.000923 -0.000212 -0.000996 8 H 0.007950 0.600049 -0.039814 0.007412 -0.010794 -0.000141 9 H -0.008210 -0.039814 0.604874 -0.011752 -0.000571 -0.000025 10 H 0.000923 0.007412 -0.011752 0.561399 -0.030159 -0.002436 11 H -0.000212 -0.010794 -0.000571 -0.030159 0.572497 0.000764 12 F -0.000996 -0.000141 -0.000025 -0.002436 0.000764 9.230715 13 C 0.000003 -0.000987 -0.000660 -0.003000 0.007290 -0.063573 14 C -0.000448 -0.000203 -0.000059 0.003404 -0.006303 0.014831 15 H 0.000005 -0.000042 -0.000002 -0.000030 0.000118 -0.000050 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000148 0.000031 0.000001 0.000880 -0.000049 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000053 -0.000399 19 H 0.000005 0.000039 -0.000004 0.000089 0.000714 0.000989 20 H -0.009016 -0.000133 -0.000195 -0.000028 0.000028 -0.001220 21 H 0.007830 0.000596 -0.000095 -0.000172 -0.000106 0.000799 13 14 15 16 17 18 1 C -0.042980 -0.020081 -0.002665 0.001420 -0.002233 -0.009049 2 Si 0.287088 -0.043068 0.006674 -0.002533 0.006470 -0.022846 3 C -0.027469 -0.017464 -0.002640 0.000419 0.000531 -0.000673 4 C 0.030045 0.021362 -0.001682 0.001061 -0.004285 -0.000453 5 C -0.034152 0.033721 -0.000460 -0.000645 0.000630 0.000927 6 H -0.001344 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.000987 -0.000203 -0.000042 -0.000009 0.000148 0.000008 9 H -0.000660 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003000 0.003404 -0.000030 0.000002 0.000001 -0.000051 11 H 0.007290 -0.006303 0.000118 -0.000100 0.000880 -0.000053 12 F -0.063573 0.014831 -0.000050 -0.000153 -0.000049 -0.000399 13 C 5.910932 -0.212985 -0.056823 -0.007582 -0.063372 0.408369 14 C -0.212985 5.461324 0.426865 0.384215 0.430331 -0.038439 15 H -0.056823 0.426865 0.575154 -0.031060 -0.034847 -0.005479 16 H -0.007582 0.384215 -0.031060 0.579856 -0.031240 -0.007522 17 H -0.063372 0.430331 -0.034847 -0.031240 0.573762 0.007661 18 H 0.408369 -0.038439 -0.005479 -0.007522 0.007661 0.573140 19 H 0.393343 -0.034811 0.007528 -0.008087 -0.004786 -0.031819 20 H -0.000896 0.004166 -0.000065 -0.000002 -0.000017 0.000080 21 H 0.006394 -0.009320 0.002323 -0.000078 0.000162 0.000771 19 20 21 1 C 0.001442 0.390981 0.397564 2 Si -0.008262 -0.045998 0.019474 3 C -0.013106 -0.003170 -0.016313 4 C -0.000804 0.014632 0.021413 5 C -0.000724 0.005567 -0.085774 6 H 0.000011 -0.001844 -0.011240 7 H 0.000005 -0.009016 0.007830 8 H 0.000039 -0.000133 0.000596 9 H -0.000004 -0.000195 -0.000095 10 H 0.000089 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000989 -0.001220 0.000799 13 C 0.393343 -0.000896 0.006394 14 C -0.034811 0.004166 -0.009320 15 H 0.007528 -0.000065 0.002323 16 H -0.008087 -0.000002 -0.000078 17 H -0.004786 -0.000017 0.000162 18 H -0.031819 0.000080 0.000771 19 H 0.570261 -0.000091 -0.000060 20 H -0.000091 0.559568 -0.031303 21 H -0.000060 -0.031303 0.580916 Mulliken charges: 1 1 C -0.636807 2 Si 1.631404 3 C -0.722317 4 C -0.138023 5 C -0.216268 6 H 0.100802 7 H 0.113292 8 H 0.104831 9 H 0.100746 10 H 0.132993 11 H 0.113626 12 F -0.507537 13 C -0.527641 14 C -0.397623 15 H 0.117151 16 H 0.122040 17 H 0.120214 18 H 0.125809 19 H 0.128131 20 H 0.118957 21 H 0.116221 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401630 2 Si 1.631404 3 C -0.475698 4 C 0.067555 5 C -0.002175 12 F -0.507537 13 C -0.273701 14 C -0.038218 APT charges: 1 1 C -0.291336 2 Si 1.590047 3 C -0.290827 4 C 0.115989 5 C 0.116889 6 H -0.057628 7 H -0.039639 8 H -0.043265 9 H -0.053985 10 H -0.016400 11 H -0.003267 12 F -0.713628 13 C -0.273272 14 C 0.085143 15 H -0.013925 16 H -0.033116 17 H -0.015193 18 H -0.022953 19 H -0.020973 20 H -0.010478 21 H -0.008184 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309998 2 Si 1.590047 3 C -0.310493 4 C 0.018740 5 C 0.019623 12 F -0.713628 13 C -0.317198 14 C 0.022909 Electronic spatial extent (au): = 1261.1810 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1616 Y= -1.8903 Z= 0.2167 Tot= 1.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2423 YY= -63.3079 ZZ= -57.1673 XY= 0.9046 XZ= -0.1662 YZ= 0.5763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6636 YY= -4.4021 ZZ= 1.7385 XY= 0.9046 XZ= -0.1662 YZ= 0.5763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6142 YYY= 2.5891 ZZZ= -1.9743 XYY= 1.7597 XXY= 7.1056 XXZ= -1.6570 XZZ= -2.3484 YZZ= 6.5640 YYZ= 1.9312 XYZ= -1.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2381 YYYY= -477.0510 ZZZZ= -333.1495 XXXY= -3.1586 XXXZ= -2.9707 YYYX= -1.3906 YYYZ= 0.1373 ZZZX= 1.0936 ZZZY= -3.4184 XXYY= -232.4696 XXZZ= -211.0669 YYZZ= -123.8151 XXYZ= -2.4692 YYXZ= 1.2727 ZZXY= -1.2949 N-N= 4.865802614431D+02 E-N=-2.449463837486D+03 KE= 6.240379181025D+02 Exact polarizability: 102.744 -1.188 85.454 0.095 1.054 86.910 Approx polarizability: 131.152 -1.754 123.928 -0.131 0.067 124.088 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 0.000015279 0.000006981 -0.000099934 2 14 0.000007515 0.000012128 0.000145006 3 6 0.000005156 0.000010278 -0.000050346 4 6 0.000027006 -0.000001085 -0.000013355 5 6 0.000001127 -0.000004294 0.000008858 6 1 -0.000004553 0.000003506 -0.000007664 7 1 0.000001834 0.000000068 0.000000341 8 1 -0.000002148 -0.000004404 -0.000001048 9 1 -0.000026260 0.000005651 0.000013806 10 1 -0.000011229 -0.000019104 0.000013672 11 1 0.000018193 0.000016418 0.000016466 12 9 -0.000001873 -0.000001310 -0.000015177 13 6 0.000251317 0.000462678 0.006615844 14 6 -0.000024166 -0.000120239 -0.002063420 15 1 0.000596813 -0.000502661 0.001135714 16 1 -0.000049031 -0.000013231 -0.000058254 17 1 -0.000522901 0.000640159 0.000998989 18 1 0.001811078 -0.002005764 -0.003225357 19 1 -0.002065582 0.001532463 -0.003496406 20 1 0.000005714 0.000048914 0.000043836 21 1 -0.000033290 -0.000067154 0.000038427 ------------------------------------------------------------------- Cartesian Forces: Max 0.006615844 RMS 0.001185231 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 486.5225003867 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000102 -0.000061 -0.000002 Rot= 1.000000 -0.000014 0.000005 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) = -626.034401118 A.U. after 8 cycles NFock= 8 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 0.62833405D+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= 6.65D+01 1.76D+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= 4.46D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.83D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.57D-04 1.07D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.66D-07 5.13D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.83D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-13 5.57D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.27D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.84 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 -- -66.10973 -24.64788 -10.17232 -10.17138 -10.17080 Alpha occ. eigenvalues -- -10.16106 -10.15310 -10.15294 -5.27970 -3.64050 Alpha occ. eigenvalues -- -3.63698 -3.63630 -1.16482 -0.80768 -0.76296 Alpha occ. eigenvalues -- -0.71177 -0.65095 -0.62391 -0.56970 -0.51305 Alpha occ. eigenvalues -- -0.47181 -0.46825 -0.45083 -0.43871 -0.43124 Alpha occ. eigenvalues -- -0.42220 -0.41153 -0.37846 -0.37626 -0.36806 Alpha occ. eigenvalues -- -0.35925 -0.35454 -0.34022 -0.33058 -0.28896 Alpha occ. eigenvalues -- -0.28339 Alpha virt. eigenvalues -- -0.00851 0.00781 0.01412 0.01729 0.02545 Alpha virt. eigenvalues -- 0.03852 0.04245 0.04936 0.05355 0.05663 Alpha virt. eigenvalues -- 0.06859 0.07174 0.07504 0.08859 0.09001 Alpha virt. eigenvalues -- 0.09885 0.10219 0.10443 0.10891 0.12175 Alpha virt. eigenvalues -- 0.12246 0.12919 0.13093 0.13609 0.14206 Alpha virt. eigenvalues -- 0.14384 0.14945 0.15235 0.16147 0.17401 Alpha virt. eigenvalues -- 0.17587 0.18211 0.19512 0.20319 0.20760 Alpha virt. eigenvalues -- 0.21171 0.21897 0.22968 0.23752 0.24694 Alpha virt. eigenvalues -- 0.25407 0.26360 0.27765 0.28746 0.29151 Alpha virt. eigenvalues -- 0.29811 0.30361 0.31744 0.33191 0.34106 Alpha virt. eigenvalues -- 0.34236 0.34822 0.35668 0.36657 0.38199 Alpha virt. eigenvalues -- 0.38768 0.39370 0.41721 0.42013 0.43330 Alpha virt. eigenvalues -- 0.44560 0.46494 0.46950 0.47238 0.48650 Alpha virt. eigenvalues -- 0.52111 0.53034 0.53764 0.54466 0.55779 Alpha virt. eigenvalues -- 0.56747 0.57560 0.59120 0.60154 0.61144 Alpha virt. eigenvalues -- 0.61995 0.62451 0.63642 0.64027 0.65522 Alpha virt. eigenvalues -- 0.66302 0.67383 0.67749 0.70128 0.71172 Alpha virt. eigenvalues -- 0.71536 0.72966 0.73662 0.74194 0.74927 Alpha virt. eigenvalues -- 0.75047 0.75270 0.77340 0.78771 0.81021 Alpha virt. eigenvalues -- 0.82265 0.84560 0.87340 0.89118 0.90710 Alpha virt. eigenvalues -- 0.91383 0.93599 0.95341 0.96948 1.01115 Alpha virt. eigenvalues -- 1.02378 1.04559 1.05697 1.07039 1.09973 Alpha virt. eigenvalues -- 1.12098 1.14503 1.17281 1.18957 1.20847 Alpha virt. eigenvalues -- 1.23233 1.23715 1.25503 1.27669 1.29222 Alpha virt. eigenvalues -- 1.30089 1.31254 1.31606 1.34023 1.38551 Alpha virt. eigenvalues -- 1.38838 1.39725 1.39970 1.41701 1.45621 Alpha virt. eigenvalues -- 1.47293 1.48561 1.49176 1.50174 1.52290 Alpha virt. eigenvalues -- 1.57989 1.66647 1.67240 1.69436 1.70795 Alpha virt. eigenvalues -- 1.72877 1.76123 1.79867 1.81805 1.83335 Alpha virt. eigenvalues -- 1.84385 1.85569 1.86220 1.88202 1.89817 Alpha virt. eigenvalues -- 1.92571 1.94726 1.96180 1.98930 2.01567 Alpha virt. eigenvalues -- 2.04092 2.07435 2.09353 2.13388 2.14709 Alpha virt. eigenvalues -- 2.16101 2.17630 2.21069 2.22025 2.23569 Alpha virt. eigenvalues -- 2.24920 2.25901 2.26456 2.28023 2.29969 Alpha virt. eigenvalues -- 2.32047 2.33002 2.35719 2.36066 2.37908 Alpha virt. eigenvalues -- 2.40264 2.41480 2.44409 2.44794 2.46882 Alpha virt. eigenvalues -- 2.52090 2.55552 2.56655 2.61273 2.64107 Alpha virt. eigenvalues -- 2.72542 2.74228 2.74784 2.76994 2.78312 Alpha virt. eigenvalues -- 2.80577 2.81565 2.82777 2.83656 2.85138 Alpha virt. eigenvalues -- 2.86546 2.89660 2.91952 2.99923 3.02665 Alpha virt. eigenvalues -- 3.11915 3.19979 3.21929 3.23040 3.25824 Alpha virt. eigenvalues -- 3.27508 3.28582 3.31970 3.34474 3.38623 Alpha virt. eigenvalues -- 3.38839 3.41069 3.44268 3.44999 3.45904 Alpha virt. eigenvalues -- 3.49136 3.51528 3.53067 3.55019 3.55923 Alpha virt. eigenvalues -- 3.56942 3.59712 3.61022 3.62707 3.63822 Alpha virt. eigenvalues -- 3.64858 3.66594 3.68776 3.74412 3.75936 Alpha virt. eigenvalues -- 3.79448 3.81477 3.86283 3.89783 3.92544 Alpha virt. eigenvalues -- 4.18534 4.19313 4.21070 4.22499 4.23342 Alpha virt. eigenvalues -- 4.27366 4.30636 4.39641 4.41704 4.42289 Alpha virt. eigenvalues -- 4.46238 5.98003 6.39839 6.43009 6.48865 Alpha virt. eigenvalues -- 9.10142 9.10407 9.22892 9.28024 9.46727 Alpha virt. eigenvalues -- 11.54139 11.68293 11.73863 23.84670 23.89943 Alpha virt. eigenvalues -- 23.96458 23.98829 24.01567 24.04641 66.89875 Alpha virt. eigenvalues -- 141.47700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566852 0.298242 0.093273 -0.119834 0.138883 -0.027953 2 Si 0.298242 11.496669 0.258554 -0.067186 -0.130421 -0.002993 3 C 0.093273 0.258554 5.712265 0.045389 -0.023260 0.011929 4 C -0.119834 -0.067186 0.045389 5.395842 0.109034 -0.038271 5 C 0.138883 -0.130421 -0.023260 0.109034 5.466716 0.412690 6 H -0.027953 -0.002993 0.011929 -0.038271 0.412690 0.606791 7 H -0.057993 0.025229 -0.015476 -0.032539 0.416933 -0.039690 8 H -0.000638 0.023410 -0.075356 0.467890 -0.076028 -0.008172 9 H 0.013524 0.002470 -0.018822 0.386766 -0.028088 -0.000990 10 H -0.010107 -0.016458 0.392864 -0.040350 0.015425 -0.000181 11 H -0.005438 -0.024314 0.394730 -0.029518 0.016802 -0.000182 12 F 0.034514 0.308711 0.027539 -0.021061 -0.021134 -0.000084 13 C -0.042914 0.286970 -0.027745 0.030325 -0.034198 -0.001357 14 C -0.020089 -0.043334 -0.017560 0.021518 0.033790 0.000588 15 H -0.002731 0.006715 -0.002704 -0.001673 -0.000437 0.000027 16 H 0.001408 -0.002553 0.000434 0.001062 -0.000644 -0.000002 17 H -0.002148 0.006499 0.000558 -0.004315 0.000604 0.000003 18 H -0.008914 -0.022765 -0.000571 -0.000530 0.000962 -0.000000 19 H 0.001376 -0.008239 -0.013265 -0.000755 -0.000770 0.000010 20 H 0.390747 -0.046155 -0.003200 0.014729 0.005640 -0.001850 21 H 0.397853 0.019471 -0.016256 0.021456 -0.086332 -0.011239 7 8 9 10 11 12 1 C -0.057993 -0.000638 0.013524 -0.010107 -0.005438 0.034514 2 Si 0.025229 0.023410 0.002470 -0.016458 -0.024314 0.308711 3 C -0.015476 -0.075356 -0.018822 0.392864 0.394730 0.027539 4 C -0.032539 0.467890 0.386766 -0.040350 -0.029518 -0.021061 5 C 0.416933 -0.076028 -0.028088 0.015425 0.016802 -0.021134 6 H -0.039690 -0.008172 -0.000990 -0.000181 -0.000182 -0.000084 7 H 0.592113 0.007941 -0.008190 0.000912 -0.000214 -0.001002 8 H 0.007941 0.599539 -0.039612 0.007400 -0.010792 -0.000140 9 H -0.008190 -0.039612 0.605376 -0.011756 -0.000566 -0.000026 10 H 0.000912 0.007400 -0.011756 0.561298 -0.030054 -0.002420 11 H -0.000214 -0.010792 -0.000566 -0.030054 0.572458 0.000765 12 F -0.001002 -0.000140 -0.000026 -0.002420 0.000765 9.230679 13 C 0.000022 -0.001007 -0.000671 -0.003042 0.007328 -0.063604 14 C -0.000456 -0.000189 -0.000054 0.003401 -0.006300 0.014842 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000144 0.000031 -0.000001 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000394 19 H 0.000005 0.000039 -0.000004 0.000088 0.000713 0.000987 20 H -0.009016 -0.000135 -0.000197 -0.000029 0.000028 -0.001215 21 H 0.007822 0.000587 -0.000092 -0.000172 -0.000107 0.000803 13 14 15 16 17 18 1 C -0.042914 -0.020089 -0.002731 0.001408 -0.002148 -0.008914 2 Si 0.286970 -0.043334 0.006715 -0.002553 0.006499 -0.022765 3 C -0.027745 -0.017560 -0.002704 0.000434 0.000558 -0.000571 4 C 0.030325 0.021518 -0.001673 0.001062 -0.004315 -0.000530 5 C -0.034198 0.033790 -0.000437 -0.000644 0.000604 0.000962 6 H -0.001357 0.000588 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000022 -0.000456 0.000005 0.000000 0.000007 0.000010 8 H -0.001007 -0.000189 -0.000040 -0.000010 0.000144 0.000008 9 H -0.000671 -0.000054 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003042 0.003401 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007328 -0.006300 0.000118 -0.000100 0.000879 -0.000055 12 F -0.063604 0.014842 -0.000052 -0.000153 -0.000047 -0.000394 13 C 5.911453 -0.213316 -0.056923 -0.007546 -0.063300 0.408123 14 C -0.213316 5.461979 0.426706 0.384173 0.430440 -0.037735 15 H -0.056923 0.426706 0.575505 -0.031022 -0.034849 -0.005480 16 H -0.007546 0.384173 -0.031022 0.579824 -0.031263 -0.007508 17 H -0.063300 0.430440 -0.034849 -0.031263 0.573425 0.007672 18 H 0.408123 -0.037735 -0.005480 -0.007508 0.007672 0.572304 19 H 0.393526 -0.035547 0.007519 -0.008097 -0.004790 -0.031816 20 H -0.000896 0.004184 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006429 -0.009422 0.002345 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001376 0.390747 0.397853 2 Si -0.008239 -0.046155 0.019471 3 C -0.013265 -0.003200 -0.016256 4 C -0.000755 0.014729 0.021456 5 C -0.000770 0.005640 -0.086332 6 H 0.000010 -0.001850 -0.011239 7 H 0.000005 -0.009016 0.007822 8 H 0.000039 -0.000135 0.000587 9 H -0.000004 -0.000197 -0.000092 10 H 0.000088 -0.000029 -0.000172 11 H 0.000713 0.000028 -0.000107 12 F 0.000987 -0.001215 0.000803 13 C 0.393526 -0.000896 0.006429 14 C -0.035547 0.004184 -0.009422 15 H 0.007519 -0.000064 0.002345 16 H -0.008097 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031816 0.000080 0.000773 19 H 0.571015 -0.000090 -0.000057 20 H -0.000090 0.559543 -0.031218 21 H -0.000057 -0.031218 0.580826 Mulliken charges: 1 1 C -0.637911 2 Si 1.631479 3 C -0.723321 4 C -0.137981 5 C -0.216169 6 H 0.100926 7 H 0.113576 8 H 0.105159 9 H 0.100895 10 H 0.133260 11 H 0.113818 12 F -0.507508 13 C -0.527657 14 C -0.397619 15 H 0.117067 16 H 0.122072 17 H 0.120308 18 H 0.125877 19 H 0.128152 20 H 0.119134 21 H 0.116444 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402333 2 Si 1.631479 3 C -0.476243 4 C 0.068072 5 C -0.001667 12 F -0.507508 13 C -0.273628 14 C -0.038173 APT charges: 1 1 C -0.291421 2 Si 1.590100 3 C -0.290539 4 C 0.117841 5 C 0.118403 6 H -0.059336 7 H -0.039177 8 H -0.042926 9 H -0.055730 10 H -0.016432 11 H -0.003716 12 F -0.713697 13 C -0.273395 14 C 0.085166 15 H -0.014403 16 H -0.033116 17 H -0.014719 18 H -0.021428 19 H -0.022430 20 H -0.010818 21 H -0.008224 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310464 2 Si 1.590100 3 C -0.310688 4 C 0.019184 5 C 0.019890 12 F -0.713697 13 C -0.317254 14 C 0.022928 Electronic spatial extent (au): = 1261.4395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1710 Y= -1.8847 Z= 0.2197 Tot= 1.9052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2833 YY= -63.3159 ZZ= -57.1874 XY= 0.9255 XZ= -0.1736 YZ= 0.5843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6455 YY= -4.3871 ZZ= 1.7415 XY= 0.9255 XZ= -0.1736 YZ= 0.5843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8202 YYY= 2.6258 ZZZ= -1.9505 XYY= 1.7131 XXY= 7.1876 XXZ= -1.6418 XZZ= -2.4009 YZZ= 6.5923 YYZ= 1.9327 XYZ= -1.0166 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -941.1299 YYYY= -477.0938 ZZZZ= -333.4959 XXXY= -2.8344 XXXZ= -3.1155 YYYX= -1.2390 YYYZ= 0.2413 ZZZX= 0.9925 ZZZY= -3.3435 XXYY= -232.6276 XXZZ= -211.2839 YYZZ= -123.8854 XXYZ= -2.4123 YYXZ= 1.2815 ZZXY= -1.2255 N-N= 4.865225003867D+02 E-N=-2.449330783509D+03 KE= 6.240185603501D+02 Exact polarizability: 102.958 -1.272 85.491 0.210 0.947 87.069 Approx polarizability: 131.426 -1.851 123.999 0.041 -0.108 124.306 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 -0.000270943 -0.000240786 0.000858392 2 14 -0.000089649 0.000057821 -0.000003075 3 6 0.000030360 0.000291157 -0.001115594 4 6 0.003753028 0.000150432 -0.002468948 5 6 0.001701126 -0.003299482 0.002688977 6 1 -0.002329279 0.002306297 -0.002442280 7 1 0.000690147 0.001011540 -0.000232710 8 1 -0.000287477 -0.000825739 0.000167932 9 1 -0.003441608 0.000609924 0.002288014 10 1 -0.000483992 -0.000780357 0.000549909 11 1 0.000447901 0.000496464 0.000548268 12 9 0.000004957 -0.000013944 0.000003970 13 6 -0.000009482 0.000004803 -0.000030853 14 6 0.000036871 -0.000040040 -0.000036421 15 1 -0.000007906 0.000006430 -0.000018272 16 1 -0.000002364 -0.000000534 -0.000002320 17 1 -0.000027466 0.000034397 0.000051711 18 1 0.000000170 0.000002330 0.000004581 19 1 0.000019779 -0.000010836 0.000029994 20 1 -0.000074153 -0.000472029 -0.000415081 21 1 0.000339981 0.000712151 -0.000426193 ------------------------------------------------------------------- Cartesian Forces: Max 0.003753028 RMS 0.001148098 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 486.6364446228 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000102 0.000061 0.000002 Rot= 1.000000 0.000014 -0.000005 -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) = -626.034399634 A.U. after 8 cycles NFock= 8 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 0.63107537D+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= 6.61D+01 1.74D+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= 4.45D+00 2.54D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.53D-04 1.13D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.54D-07 5.03D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.71D-10 1.41D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.57 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 -- -66.10955 -24.64776 -10.17114 -10.17070 -10.17033 Alpha occ. eigenvalues -- -10.16093 -10.15246 -10.15217 -5.27951 -3.64032 Alpha occ. eigenvalues -- -3.63679 -3.63612 -1.16470 -0.80773 -0.76288 Alpha occ. eigenvalues -- -0.71221 -0.65155 -0.62397 -0.57039 -0.51308 Alpha occ. eigenvalues -- -0.47251 -0.46896 -0.45086 -0.43867 -0.43140 Alpha occ. eigenvalues -- -0.42212 -0.41153 -0.37841 -0.37624 -0.36819 Alpha occ. eigenvalues -- -0.35918 -0.35489 -0.34054 -0.33030 -0.28894 Alpha occ. eigenvalues -- -0.28356 Alpha virt. eigenvalues -- -0.00834 0.00800 0.01416 0.01742 0.02572 Alpha virt. eigenvalues -- 0.03858 0.04273 0.04941 0.05367 0.05672 Alpha virt. eigenvalues -- 0.06889 0.07188 0.07513 0.08878 0.09012 Alpha virt. eigenvalues -- 0.09898 0.10225 0.10450 0.10904 0.12188 Alpha virt. eigenvalues -- 0.12253 0.12931 0.13118 0.13649 0.14213 Alpha virt. eigenvalues -- 0.14398 0.14937 0.15275 0.16144 0.17445 Alpha virt. eigenvalues -- 0.17606 0.18219 0.19618 0.20350 0.20795 Alpha virt. eigenvalues -- 0.21193 0.21934 0.22991 0.23778 0.24785 Alpha virt. eigenvalues -- 0.25518 0.26350 0.27790 0.28785 0.29170 Alpha virt. eigenvalues -- 0.29836 0.30394 0.31738 0.33220 0.34121 Alpha virt. eigenvalues -- 0.34241 0.34817 0.35662 0.36662 0.38195 Alpha virt. eigenvalues -- 0.38784 0.39360 0.41744 0.42032 0.43344 Alpha virt. eigenvalues -- 0.44574 0.46476 0.46952 0.47246 0.48673 Alpha virt. eigenvalues -- 0.52126 0.53045 0.53839 0.54481 0.55826 Alpha virt. eigenvalues -- 0.56770 0.57645 0.59152 0.60167 0.61189 Alpha virt. eigenvalues -- 0.62036 0.62536 0.63885 0.64117 0.65564 Alpha virt. eigenvalues -- 0.66439 0.67408 0.67806 0.70248 0.71184 Alpha virt. eigenvalues -- 0.71514 0.72963 0.73728 0.74236 0.74998 Alpha virt. eigenvalues -- 0.75158 0.75347 0.77364 0.78817 0.81020 Alpha virt. eigenvalues -- 0.82268 0.84557 0.87348 0.89131 0.90700 Alpha virt. eigenvalues -- 0.91404 0.93585 0.95350 0.96966 1.01139 Alpha virt. eigenvalues -- 1.02412 1.04590 1.05740 1.07117 1.09992 Alpha virt. eigenvalues -- 1.12141 1.14571 1.17285 1.18961 1.20866 Alpha virt. eigenvalues -- 1.23278 1.23727 1.25514 1.27680 1.29232 Alpha virt. eigenvalues -- 1.30122 1.31262 1.31631 1.34082 1.38615 Alpha virt. eigenvalues -- 1.38832 1.39757 1.40000 1.41740 1.45657 Alpha virt. eigenvalues -- 1.47316 1.48594 1.49203 1.50222 1.52314 Alpha virt. eigenvalues -- 1.58071 1.66675 1.67392 1.69597 1.70919 Alpha virt. eigenvalues -- 1.72918 1.76298 1.80008 1.81876 1.83327 Alpha virt. eigenvalues -- 1.84419 1.85705 1.86257 1.88409 1.89908 Alpha virt. eigenvalues -- 1.92679 1.94775 1.96233 1.99084 2.01974 Alpha virt. eigenvalues -- 2.04338 2.07851 2.09558 2.13744 2.14815 Alpha virt. eigenvalues -- 2.16347 2.17725 2.21199 2.22392 2.23754 Alpha virt. eigenvalues -- 2.25454 2.26173 2.26699 2.28231 2.30421 Alpha virt. eigenvalues -- 2.32247 2.33063 2.35983 2.36360 2.37958 Alpha virt. eigenvalues -- 2.40454 2.41981 2.44632 2.45084 2.47050 Alpha virt. eigenvalues -- 2.52410 2.56109 2.57060 2.61450 2.64139 Alpha virt. eigenvalues -- 2.72548 2.74230 2.74733 2.77042 2.78324 Alpha virt. eigenvalues -- 2.80627 2.81600 2.82766 2.83678 2.85110 Alpha virt. eigenvalues -- 2.86606 2.89615 2.91861 2.99976 3.02830 Alpha virt. eigenvalues -- 3.11920 3.20016 3.22041 3.23117 3.25858 Alpha virt. eigenvalues -- 3.27630 3.28690 3.32067 3.34279 3.38599 Alpha virt. eigenvalues -- 3.38820 3.41017 3.44251 3.45043 3.45715 Alpha virt. eigenvalues -- 3.49115 3.51569 3.53055 3.55040 3.55838 Alpha virt. eigenvalues -- 3.56960 3.59758 3.61126 3.62627 3.63866 Alpha virt. eigenvalues -- 3.64856 3.66612 3.68727 3.74305 3.75759 Alpha virt. eigenvalues -- 3.79407 3.81496 3.86319 3.89870 3.92718 Alpha virt. eigenvalues -- 4.19140 4.19699 4.21470 4.22534 4.23497 Alpha virt. eigenvalues -- 4.28400 4.31991 4.39688 4.41917 4.42662 Alpha virt. eigenvalues -- 4.46350 5.98024 6.39853 6.43022 6.48875 Alpha virt. eigenvalues -- 9.10155 9.10421 9.22911 9.28039 9.46741 Alpha virt. eigenvalues -- 11.54153 11.68314 11.73875 23.85237 23.89985 Alpha virt. eigenvalues -- 23.96887 23.99383 24.01708 24.05685 66.89889 Alpha virt. eigenvalues -- 141.47713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564662 0.297816 0.092883 -0.119406 0.139527 -0.026459 2 Si 0.297816 11.495990 0.258758 -0.067281 -0.130295 -0.003297 3 C 0.092883 0.258758 5.708131 0.047241 -0.023533 0.011542 4 C -0.119406 -0.067281 0.047241 5.390196 0.110956 -0.036487 5 C 0.139527 -0.130295 -0.023533 0.110956 5.462202 0.411538 6 H -0.026459 -0.003297 0.011542 -0.036487 0.411538 0.605945 7 H -0.058904 0.025384 -0.015633 -0.033322 0.418530 -0.040019 8 H -0.000922 0.023811 -0.076311 0.468954 -0.076259 -0.008195 9 H 0.013228 0.001934 -0.017158 0.386409 -0.026821 -0.000990 10 H -0.010145 -0.015934 0.392460 -0.039741 0.015222 -0.000185 11 H -0.005386 -0.024230 0.395021 -0.029219 0.016587 -0.000178 12 F 0.034384 0.308715 0.027404 -0.020937 -0.021048 -0.000086 13 C -0.042640 0.287827 -0.027658 0.029617 -0.034011 -0.001329 14 C -0.020006 -0.043526 -0.017447 0.021549 0.033636 0.000578 15 H -0.002735 0.006687 -0.002696 -0.001679 -0.000422 0.000026 16 H 0.001405 -0.002512 0.000431 0.001053 -0.000641 -0.000002 17 H -0.002157 0.006425 0.000535 -0.004250 0.000595 0.000003 18 H -0.008936 -0.022859 -0.000554 -0.000516 0.000979 -0.000000 19 H 0.001392 -0.008293 -0.013274 -0.000714 -0.000778 0.000011 20 H 0.391194 -0.045912 -0.003161 0.014570 0.005509 -0.001839 21 H 0.397321 0.019618 -0.016264 0.021219 -0.085307 -0.011236 7 8 9 10 11 12 1 C -0.058904 -0.000922 0.013228 -0.010145 -0.005386 0.034384 2 Si 0.025384 0.023811 0.001934 -0.015934 -0.024230 0.308715 3 C -0.015633 -0.076311 -0.017158 0.392460 0.395021 0.027404 4 C -0.033322 0.468954 0.386409 -0.039741 -0.029219 -0.020937 5 C 0.418530 -0.076259 -0.026821 0.015222 0.016587 -0.021048 6 H -0.040019 -0.008195 -0.000990 -0.000185 -0.000178 -0.000086 7 H 0.593104 0.007958 -0.008228 0.000933 -0.000210 -0.000986 8 H 0.007958 0.600582 -0.040020 0.007426 -0.010792 -0.000141 9 H -0.008228 -0.040020 0.604410 -0.011748 -0.000578 -0.000024 10 H 0.000933 0.007426 -0.011748 0.561502 -0.030251 -0.002450 11 H -0.000210 -0.010792 -0.000578 -0.030251 0.572506 0.000759 12 F -0.000986 -0.000141 -0.000024 -0.002450 0.000759 9.230780 13 C -0.000018 -0.000961 -0.000649 -0.003000 0.007344 -0.063521 14 C -0.000443 -0.000232 -0.000061 0.003390 -0.006289 0.014822 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000145 0.000030 0.000000 0.000874 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000399 19 H 0.000005 0.000038 -0.000004 0.000087 0.000716 0.000987 20 H -0.009018 -0.000131 -0.000194 -0.000027 0.000028 -0.001227 21 H 0.007837 0.000606 -0.000098 -0.000172 -0.000105 0.000800 13 14 15 16 17 18 1 C -0.042640 -0.020006 -0.002735 0.001405 -0.002157 -0.008936 2 Si 0.287827 -0.043526 0.006687 -0.002512 0.006425 -0.022859 3 C -0.027658 -0.017447 -0.002696 0.000431 0.000535 -0.000554 4 C 0.029617 0.021549 -0.001679 0.001053 -0.004250 -0.000516 5 C -0.034011 0.033636 -0.000422 -0.000641 0.000595 0.000979 6 H -0.001329 0.000578 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000018 -0.000443 0.000005 0.000000 0.000006 0.000010 8 H -0.000961 -0.000232 -0.000041 -0.000009 0.000145 0.000008 9 H -0.000649 -0.000061 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003000 0.003390 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007344 -0.006289 0.000119 -0.000101 0.000874 -0.000055 12 F -0.063521 0.014822 -0.000052 -0.000153 -0.000047 -0.000399 13 C 5.910075 -0.212688 -0.056964 -0.007602 -0.063229 0.408248 14 C -0.212688 5.461269 0.426777 0.384202 0.430455 -0.037786 15 H -0.056964 0.426777 0.575522 -0.031032 -0.034847 -0.005476 16 H -0.007602 0.384202 -0.031032 0.579902 -0.031275 -0.007511 17 H -0.063229 0.430455 -0.034847 -0.031275 0.573406 0.007673 18 H 0.408248 -0.037786 -0.005476 -0.007511 0.007673 0.572367 19 H 0.393493 -0.035493 0.007520 -0.008101 -0.004789 -0.031823 20 H -0.000896 0.004166 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006280 -0.009258 0.002329 -0.000078 0.000161 0.000773 19 20 21 1 C 0.001392 0.391194 0.397321 2 Si -0.008293 -0.045912 0.019618 3 C -0.013274 -0.003161 -0.016264 4 C -0.000714 0.014570 0.021219 5 C -0.000778 0.005509 -0.085307 6 H 0.000011 -0.001839 -0.011236 7 H 0.000005 -0.009018 0.007837 8 H 0.000038 -0.000131 0.000606 9 H -0.000004 -0.000194 -0.000098 10 H 0.000087 -0.000027 -0.000172 11 H 0.000716 0.000028 -0.000105 12 F 0.000987 -0.001227 0.000800 13 C 0.393493 -0.000896 0.006280 14 C -0.035493 0.004166 -0.009258 15 H 0.007520 -0.000064 0.002329 16 H -0.008101 -0.000002 -0.000078 17 H -0.004789 -0.000017 0.000161 18 H -0.031823 0.000080 0.000773 19 H 0.571084 -0.000090 -0.000058 20 H -0.000090 0.559611 -0.031384 21 H -0.000058 -0.031384 0.581022 Mulliken charges: 1 1 C -0.636118 2 Si 1.631175 3 C -0.720718 4 C -0.138211 5 C -0.216164 6 H 0.100662 7 H 0.113007 8 H 0.104486 9 H 0.100556 10 H 0.132710 11 H 0.113441 12 F -0.507578 13 C -0.527716 14 C -0.397615 15 H 0.117054 16 H 0.122024 17 H 0.120302 18 H 0.125821 19 H 0.128086 20 H 0.118803 21 H 0.115991 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401324 2 Si 1.631175 3 C -0.474566 4 C 0.066832 5 C -0.002495 12 F -0.507578 13 C -0.273809 14 C -0.038235 APT charges: 1 1 C -0.291452 2 Si 1.589993 3 C -0.290885 4 C 0.114181 5 C 0.115311 6 H -0.055975 7 H -0.040123 8 H -0.043610 9 H -0.052204 10 H -0.016209 11 H -0.002913 12 F -0.713543 13 C -0.273322 14 C 0.085239 15 H -0.014447 16 H -0.033154 17 H -0.014720 18 H -0.021421 19 H -0.022425 20 H -0.010269 21 H -0.008051 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309771 2 Si 1.589993 3 C -0.310008 4 C 0.018367 5 C 0.019213 12 F -0.713543 13 C -0.317168 14 C 0.022917 Electronic spatial extent (au): = 1260.9276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1524 Y= -1.8948 Z= 0.2196 Tot= 1.9135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2019 YY= -63.2988 ZZ= -57.1492 XY= 0.8821 XZ= -0.1725 YZ= 0.5823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6814 YY= -4.4155 ZZ= 1.7341 XY= 0.8821 XZ= -0.1725 YZ= 0.5823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4067 YYY= 2.5552 ZZZ= -1.9559 XYY= 1.8021 XXY= 7.0308 XXZ= -1.6360 XZZ= -2.2919 YZZ= 6.5427 YYZ= 1.9239 XYZ= -1.0154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.3738 YYYY= -476.9604 ZZZZ= -332.8352 XXXY= -3.5077 XXXZ= -3.0641 YYYX= -1.5508 YYYZ= 0.2347 ZZZX= 0.9978 ZZZY= -3.3513 XXYY= -232.3020 XXZZ= -210.8710 YYZZ= -123.7561 XXYZ= -2.4072 YYXZ= 1.2512 ZZXY= -1.3825 N-N= 4.866364446228D+02 E-N=-2.449593407273D+03 KE= 6.240567911988D+02 Exact polarizability: 102.545 -1.088 85.389 0.214 0.964 86.774 Approx polarizability: 130.904 -1.635 123.812 0.048 -0.075 123.903 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 0.000274941 0.000240615 -0.000862780 2 14 0.000089331 -0.000057584 0.000004658 3 6 -0.000030212 -0.000292693 0.001125219 4 6 -0.003896148 -0.000110951 0.002562546 5 6 -0.001810910 0.003378330 -0.002787382 6 1 0.002426774 -0.002401095 0.002539044 7 1 -0.000679349 -0.001000037 0.000232505 8 1 0.000286012 0.000817566 -0.000170409 9 1 0.003584245 -0.000635894 -0.002383220 10 1 0.000488441 0.000791816 -0.000553217 11 1 -0.000451322 -0.000496423 -0.000553168 12 9 -0.000004651 0.000014158 0.000001058 13 6 0.000009695 -0.000004614 0.000032037 14 6 -0.000037004 0.000039882 0.000034579 15 1 0.000007939 -0.000008351 0.000015670 16 1 0.000002350 0.000000439 0.000000124 17 1 0.000027354 -0.000032953 -0.000054669 18 1 -0.000000010 -0.000003865 -0.000002530 19 1 -0.000019788 0.000012718 -0.000028249 20 1 0.000074964 0.000470566 0.000419629 21 1 -0.000342655 -0.000721631 0.000428555 ------------------------------------------------------------------- Cartesian Forces: Max 0.003896148 RMS 0.001188267 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 486.5754474935 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000059 0.000099 -0.000137 Rot= 1.000000 -0.000004 -0.000016 -0.000021 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) = -626.034400221 A.U. after 7 cycles NFock= 7 Conv=0.98D-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 0.62699149D+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= 6.63D+01 1.75D+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= 4.46D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.66D-07 5.16D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-13 5.42D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.20D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10965 -24.64781 -10.17191 -10.17075 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15285 -10.15252 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16475 -0.80769 -0.76293 Alpha occ. eigenvalues -- -0.71197 -0.65124 -0.62395 -0.57000 -0.51305 Alpha occ. eigenvalues -- -0.47185 -0.46893 -0.45089 -0.43862 -0.43123 Alpha occ. eigenvalues -- -0.42220 -0.41158 -0.37840 -0.37620 -0.36820 Alpha occ. eigenvalues -- -0.35922 -0.35473 -0.34036 -0.33038 -0.28897 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00843 0.00790 0.01413 0.01735 0.02555 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04939 0.05365 0.05666 Alpha virt. eigenvalues -- 0.06871 0.07177 0.07509 0.08870 0.09006 Alpha virt. eigenvalues -- 0.09893 0.10221 0.10446 0.10894 0.12182 Alpha virt. eigenvalues -- 0.12252 0.12923 0.13099 0.13640 0.14212 Alpha virt. eigenvalues -- 0.14383 0.14936 0.15257 0.16140 0.17428 Alpha virt. eigenvalues -- 0.17597 0.18210 0.19530 0.20344 0.20784 Alpha virt. eigenvalues -- 0.21186 0.21927 0.22973 0.23759 0.24787 Alpha virt. eigenvalues -- 0.25423 0.26356 0.27777 0.28769 0.29156 Alpha virt. eigenvalues -- 0.29821 0.30377 0.31741 0.33201 0.34113 Alpha virt. eigenvalues -- 0.34235 0.34833 0.35653 0.36658 0.38198 Alpha virt. eigenvalues -- 0.38774 0.39378 0.41722 0.42026 0.43339 Alpha virt. eigenvalues -- 0.44561 0.46489 0.46950 0.47241 0.48659 Alpha virt. eigenvalues -- 0.52119 0.53036 0.53792 0.54469 0.55813 Alpha virt. eigenvalues -- 0.56754 0.57580 0.59147 0.60155 0.61155 Alpha virt. eigenvalues -- 0.62001 0.62503 0.63838 0.64082 0.65523 Alpha virt. eigenvalues -- 0.66335 0.67360 0.67798 0.70181 0.71228 Alpha virt. eigenvalues -- 0.71484 0.72976 0.73704 0.74194 0.74966 Alpha virt. eigenvalues -- 0.75057 0.75320 0.77345 0.78800 0.81011 Alpha virt. eigenvalues -- 0.82266 0.84561 0.87342 0.89118 0.90711 Alpha virt. eigenvalues -- 0.91382 0.93604 0.95340 0.96950 1.01138 Alpha virt. eigenvalues -- 1.02388 1.04568 1.05735 1.07083 1.09980 Alpha virt. eigenvalues -- 1.12134 1.14516 1.17284 1.18959 1.20863 Alpha virt. eigenvalues -- 1.23259 1.23718 1.25514 1.27682 1.29216 Alpha virt. eigenvalues -- 1.30102 1.31255 1.31612 1.34055 1.38579 Alpha virt. eigenvalues -- 1.38837 1.39752 1.39963 1.41730 1.45635 Alpha virt. eigenvalues -- 1.47307 1.48589 1.49187 1.50188 1.52309 Alpha virt. eigenvalues -- 1.58024 1.66661 1.67303 1.69498 1.70863 Alpha virt. eigenvalues -- 1.72892 1.76218 1.79931 1.81840 1.83350 Alpha virt. eigenvalues -- 1.84352 1.85645 1.86218 1.88278 1.89913 Alpha virt. eigenvalues -- 1.92638 1.94747 1.96195 1.98925 2.01860 Alpha virt. eigenvalues -- 2.04119 2.07689 2.09513 2.13524 2.14782 Alpha virt. eigenvalues -- 2.16214 2.17683 2.21056 2.22149 2.23682 Alpha virt. eigenvalues -- 2.25213 2.26105 2.26583 2.28118 2.30116 Alpha virt. eigenvalues -- 2.32125 2.32952 2.35888 2.36129 2.37925 Alpha virt. eigenvalues -- 2.40399 2.41796 2.44419 2.44907 2.46980 Alpha virt. eigenvalues -- 2.52307 2.55768 2.56927 2.61354 2.64120 Alpha virt. eigenvalues -- 2.72542 2.74254 2.74726 2.76990 2.78301 Alpha virt. eigenvalues -- 2.80618 2.81545 2.82802 2.83662 2.85135 Alpha virt. eigenvalues -- 2.86563 2.89621 2.91926 2.99942 3.02736 Alpha virt. eigenvalues -- 3.11922 3.20016 3.21935 3.23093 3.25866 Alpha virt. eigenvalues -- 3.27491 3.28713 3.32004 3.34364 3.38591 Alpha virt. eigenvalues -- 3.38825 3.41051 3.44243 3.45067 3.45797 Alpha virt. eigenvalues -- 3.49150 3.51518 3.53077 3.55012 3.55856 Alpha virt. eigenvalues -- 3.56940 3.59785 3.61053 3.62673 3.63864 Alpha virt. eigenvalues -- 3.64819 3.66622 3.68741 3.74363 3.75859 Alpha virt. eigenvalues -- 3.79421 3.81503 3.86305 3.89824 3.92625 Alpha virt. eigenvalues -- 4.18743 4.19584 4.21222 4.22548 4.23408 Alpha virt. eigenvalues -- 4.27965 4.31166 4.39651 4.41828 4.42433 Alpha virt. eigenvalues -- 4.46288 5.98010 6.39847 6.43018 6.48871 Alpha virt. eigenvalues -- 9.10149 9.10415 9.22902 9.28031 9.46735 Alpha virt. eigenvalues -- 11.54144 11.68306 11.73865 23.84940 23.89957 Alpha virt. eigenvalues -- 23.96605 23.99100 24.01660 24.05158 66.89882 Alpha virt. eigenvalues -- 141.47704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564743 0.298176 0.093196 -0.119747 0.139056 -0.026652 2 Si 0.298176 11.496052 0.258563 -0.067751 -0.129659 -0.003284 3 C 0.093196 0.258563 5.712053 0.046302 -0.023888 0.011504 4 C -0.119747 -0.067751 0.046302 5.393336 0.110772 -0.036441 5 C 0.139056 -0.129659 -0.023888 0.110772 5.463178 0.411509 6 H -0.026652 -0.003284 0.011504 -0.036441 0.411509 0.605866 7 H -0.058928 0.025256 -0.015364 -0.033979 0.418916 -0.039907 8 H -0.000953 0.023480 -0.075288 0.467305 -0.075141 -0.008191 9 H 0.013572 0.002404 -0.018620 0.386957 -0.028240 -0.000984 10 H -0.010119 -0.016325 0.392706 -0.040256 0.015425 -0.000182 11 H -0.005405 -0.024266 0.394745 -0.029534 0.016632 -0.000179 12 F 0.034359 0.308746 0.027521 -0.021031 -0.021051 -0.000087 13 C -0.042834 0.287041 -0.027575 0.030095 -0.033921 -0.001326 14 C -0.020035 -0.043190 -0.017680 0.021629 0.033523 0.000578 15 H -0.002732 0.006689 -0.002706 -0.001673 -0.000417 0.000027 16 H 0.001400 -0.002548 0.000436 0.001056 -0.000637 -0.000002 17 H -0.002139 0.006498 0.000549 -0.004292 0.000586 0.000003 18 H -0.008910 -0.022776 -0.000565 -0.000530 0.000962 -0.000000 19 H 0.001391 -0.008300 -0.013271 -0.000731 -0.000767 0.000011 20 H 0.391214 -0.045925 -0.003204 0.014748 0.005478 -0.001836 21 H 0.397475 0.019590 -0.016304 0.021259 -0.085461 -0.011238 7 8 9 10 11 12 1 C -0.058928 -0.000953 0.013572 -0.010119 -0.005405 0.034359 2 Si 0.025256 0.023480 0.002404 -0.016325 -0.024266 0.308746 3 C -0.015364 -0.075288 -0.018620 0.392706 0.394745 0.027521 4 C -0.033979 0.467305 0.386957 -0.040256 -0.029534 -0.021031 5 C 0.418916 -0.075141 -0.028240 0.015425 0.016632 -0.021051 6 H -0.039907 -0.008191 -0.000984 -0.000182 -0.000179 -0.000087 7 H 0.592964 0.007947 -0.008201 0.000926 -0.000207 -0.000985 8 H 0.007947 0.599736 -0.039725 0.007417 -0.010789 -0.000140 9 H -0.008201 -0.039725 0.605397 -0.011751 -0.000572 -0.000026 10 H 0.000926 0.007417 -0.011751 0.561272 -0.030056 -0.002429 11 H -0.000207 -0.010789 -0.000572 -0.030056 0.572608 0.000768 12 F -0.000985 -0.000140 -0.000026 -0.002429 0.000768 9.230752 13 C -0.000026 -0.001039 -0.000669 -0.003033 0.007353 -0.063561 14 C -0.000440 -0.000163 -0.000053 0.003405 -0.006356 0.014820 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000001 0.000881 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000398 19 H 0.000005 0.000039 -0.000004 0.000088 0.000713 0.000989 20 H -0.009021 -0.000137 -0.000196 -0.000029 0.000028 -0.001228 21 H 0.007824 0.000593 -0.000096 -0.000172 -0.000105 0.000801 13 14 15 16 17 18 1 C -0.042834 -0.020035 -0.002732 0.001400 -0.002139 -0.008910 2 Si 0.287041 -0.043190 0.006689 -0.002548 0.006498 -0.022776 3 C -0.027575 -0.017680 -0.002706 0.000436 0.000549 -0.000565 4 C 0.030095 0.021629 -0.001673 0.001056 -0.004292 -0.000530 5 C -0.033921 0.033523 -0.000417 -0.000637 0.000586 0.000962 6 H -0.001326 0.000578 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000026 -0.000440 0.000005 0.000000 0.000006 0.000010 8 H -0.001039 -0.000163 -0.000039 -0.000010 0.000144 0.000008 9 H -0.000669 -0.000053 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003033 0.003405 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007353 -0.006356 0.000118 -0.000100 0.000881 -0.000055 12 F -0.063561 0.014820 -0.000052 -0.000153 -0.000047 -0.000398 13 C 5.910805 -0.212955 -0.056984 -0.007551 -0.063262 0.408142 14 C -0.212955 5.461562 0.426763 0.384214 0.430425 -0.037757 15 H -0.056984 0.426763 0.575570 -0.031025 -0.034855 -0.005479 16 H -0.007551 0.384214 -0.031025 0.579819 -0.031272 -0.007509 17 H -0.063262 0.430425 -0.034855 -0.031272 0.573412 0.007673 18 H 0.408142 -0.037757 -0.005479 -0.007509 0.007673 0.572348 19 H 0.393519 -0.035519 0.007520 -0.008098 -0.004790 -0.031819 20 H -0.000871 0.004170 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006320 -0.009292 0.002332 -0.000077 0.000161 0.000772 19 20 21 1 C 0.001391 0.391214 0.397475 2 Si -0.008300 -0.045925 0.019590 3 C -0.013271 -0.003204 -0.016304 4 C -0.000731 0.014748 0.021259 5 C -0.000767 0.005478 -0.085461 6 H 0.000011 -0.001836 -0.011238 7 H 0.000005 -0.009021 0.007824 8 H 0.000039 -0.000137 0.000593 9 H -0.000004 -0.000196 -0.000096 10 H 0.000088 -0.000029 -0.000172 11 H 0.000713 0.000028 -0.000105 12 F 0.000989 -0.001228 0.000801 13 C 0.393519 -0.000871 0.006320 14 C -0.035519 0.004170 -0.009292 15 H 0.007520 -0.000063 0.002332 16 H -0.008098 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031819 0.000079 0.000772 19 H 0.571036 -0.000090 -0.000058 20 H -0.000090 0.559455 -0.031385 21 H -0.000058 -0.031385 0.581029 Mulliken charges: 1 1 C -0.636127 2 Si 1.631527 3 C -0.723110 4 C -0.137492 5 C -0.216857 6 H 0.100813 7 H 0.113198 8 H 0.104946 9 H 0.100772 10 H 0.133192 11 H 0.113779 12 F -0.507569 13 C -0.527668 14 C -0.397649 15 H 0.117033 16 H 0.122059 17 H 0.120306 18 H 0.125848 19 H 0.128134 20 H 0.118830 21 H 0.116035 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401262 2 Si 1.631527 3 C -0.476140 4 C 0.068226 5 C -0.002845 12 F -0.507569 13 C -0.273685 14 C -0.038251 APT charges: 1 1 C -0.292233 2 Si 1.590025 3 C -0.289864 4 C 0.116899 5 C 0.116171 6 H -0.056305 7 H -0.040391 8 H -0.042673 9 H -0.055388 10 H -0.016302 11 H -0.003834 12 F -0.713566 13 C -0.273335 14 C 0.085147 15 H -0.014468 16 H -0.033083 17 H -0.014686 18 H -0.021452 19 H -0.022409 20 H -0.010161 21 H -0.008092 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310486 2 Si 1.590025 3 C -0.310000 4 C 0.018839 5 C 0.019475 12 F -0.713566 13 C -0.317196 14 C 0.022910 Electronic spatial extent (au): = 1261.2045 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1652 Y= -1.8951 Z= 0.2282 Tot= 1.9160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2563 YY= -63.2991 ZZ= -57.1682 XY= 0.8944 XZ= -0.1513 YZ= 0.5739 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6516 YY= -4.3913 ZZ= 1.7397 XY= 0.8944 XZ= -0.1513 YZ= 0.5739 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6824 YYY= 2.5505 ZZZ= -1.8590 XYY= 1.7580 XXY= 7.0837 XXZ= -1.5619 XZZ= -2.3470 YZZ= 6.5653 YYZ= 1.9549 XYZ= -1.0459 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.5127 YYYY= -476.8903 ZZZZ= -333.1647 XXXY= -3.2408 XXXZ= -2.7921 YYYX= -1.4618 YYYZ= 0.1699 ZZZX= 1.1879 ZZZY= -3.4273 XXYY= -232.4745 XXZZ= -211.0856 YYZZ= -123.8141 XXYZ= -2.4966 YYXZ= 1.3397 ZZXY= -1.3137 N-N= 4.865754474935D+02 E-N=-2.449453066448D+03 KE= 6.240365139809D+02 Exact polarizability: 102.801 -1.148 85.414 0.120 0.997 86.922 Approx polarizability: 131.225 -1.703 123.871 -0.058 -0.036 124.107 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 0.000073954 -0.000322106 -0.001076239 2 14 0.000010319 0.000028584 0.000022017 3 6 -0.000411086 -0.000377132 -0.001196051 4 6 0.003698252 0.001643769 -0.002394713 5 6 -0.000553321 0.004155238 -0.002607132 6 1 0.001986997 -0.001943455 0.002050569 7 1 -0.001416262 -0.002211387 0.000528510 8 1 -0.000860473 -0.002152246 0.000477425 9 1 -0.002848727 0.000518775 0.001883001 10 1 -0.000270106 -0.000455327 0.000308965 11 1 0.000709494 0.000805321 0.000906675 12 9 -0.000005151 -0.000006346 0.000006602 13 6 0.000003899 -0.000002216 -0.000004534 14 6 0.000151271 0.000021868 0.000144813 15 1 -0.000047827 0.000041201 -0.000094993 16 1 -0.000135608 -0.000027480 0.000007867 17 1 0.000031765 -0.000036465 -0.000060687 18 1 -0.000001767 0.000000633 0.000004361 19 1 -0.000000193 0.000000816 0.000000195 20 1 0.000149521 0.000849644 0.000779730 21 1 -0.000264951 -0.000531689 0.000313621 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155238 RMS 0.001197654 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 486.5834759744 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000059 -0.000099 0.000137 Rot= 1.000000 0.000004 0.000016 0.000021 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) = -626.034400107 A.U. after 7 cycles NFock= 7 Conv=0.94D-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 0.63247094D+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= 6.63D+01 1.75D+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= 4.45D+00 2.50D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.54D-07 5.00D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.68D-10 1.41D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.96D-13 5.12D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.08D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64783 -10.17156 -10.17095 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15304 -10.15225 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16477 -0.80771 -0.76290 Alpha occ. eigenvalues -- -0.71201 -0.65127 -0.62393 -0.57009 -0.51307 Alpha occ. eigenvalues -- -0.47247 -0.46827 -0.45081 -0.43876 -0.43142 Alpha occ. eigenvalues -- -0.42212 -0.41148 -0.37848 -0.37630 -0.36803 Alpha occ. eigenvalues -- -0.35921 -0.35472 -0.34040 -0.33050 -0.28894 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01415 0.01736 0.02562 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04939 0.05357 0.05669 Alpha virt. eigenvalues -- 0.06877 0.07184 0.07508 0.08867 0.09007 Alpha virt. eigenvalues -- 0.09890 0.10224 0.10446 0.10902 0.12181 Alpha virt. eigenvalues -- 0.12247 0.12927 0.13111 0.13618 0.14207 Alpha virt. eigenvalues -- 0.14398 0.14945 0.15253 0.16151 0.17418 Alpha virt. eigenvalues -- 0.17595 0.18220 0.19600 0.20325 0.20773 Alpha virt. eigenvalues -- 0.21178 0.21904 0.22986 0.23771 0.24691 Alpha virt. eigenvalues -- 0.25503 0.26355 0.27779 0.28762 0.29164 Alpha virt. eigenvalues -- 0.29826 0.30378 0.31741 0.33210 0.34113 Alpha virt. eigenvalues -- 0.34243 0.34806 0.35677 0.36662 0.38196 Alpha virt. eigenvalues -- 0.38778 0.39352 0.41743 0.42020 0.43335 Alpha virt. eigenvalues -- 0.44572 0.46482 0.46952 0.47244 0.48664 Alpha virt. eigenvalues -- 0.52118 0.53043 0.53811 0.54478 0.55792 Alpha virt. eigenvalues -- 0.56764 0.57626 0.59125 0.60166 0.61178 Alpha virt. eigenvalues -- 0.62029 0.62485 0.63690 0.64059 0.65560 Alpha virt. eigenvalues -- 0.66408 0.67430 0.67758 0.70196 0.71129 Alpha virt. eigenvalues -- 0.71567 0.72953 0.73686 0.74234 0.74961 Alpha virt. eigenvalues -- 0.75143 0.75300 0.77359 0.78788 0.81029 Alpha virt. eigenvalues -- 0.82268 0.84556 0.87346 0.89132 0.90699 Alpha virt. eigenvalues -- 0.91405 0.93581 0.95352 0.96963 1.01117 Alpha virt. eigenvalues -- 1.02402 1.04582 1.05703 1.07072 1.09985 Alpha virt. eigenvalues -- 1.12105 1.14557 1.17282 1.18958 1.20850 Alpha virt. eigenvalues -- 1.23251 1.23723 1.25503 1.27666 1.29238 Alpha virt. eigenvalues -- 1.30109 1.31261 1.31625 1.34051 1.38589 Alpha virt. eigenvalues -- 1.38831 1.39729 1.40008 1.41711 1.45643 Alpha virt. eigenvalues -- 1.47302 1.48567 1.49192 1.50209 1.52296 Alpha virt. eigenvalues -- 1.58036 1.66661 1.67328 1.69533 1.70851 Alpha virt. eigenvalues -- 1.72903 1.76204 1.79944 1.81843 1.83312 Alpha virt. eigenvalues -- 1.84450 1.85627 1.86260 1.88333 1.89808 Alpha virt. eigenvalues -- 1.92610 1.94753 1.96216 1.99089 2.01686 Alpha virt. eigenvalues -- 2.04311 2.07595 2.09391 2.13618 2.14741 Alpha virt. eigenvalues -- 2.16229 2.17669 2.21211 2.22270 2.23642 Alpha virt. eigenvalues -- 2.25174 2.26007 2.26508 2.28148 2.30276 Alpha virt. eigenvalues -- 2.32160 2.33104 2.35773 2.36339 2.37943 Alpha virt. eigenvalues -- 2.40324 2.41668 2.44617 2.44979 2.46960 Alpha virt. eigenvalues -- 2.52197 2.55894 2.56789 2.61370 2.64125 Alpha virt. eigenvalues -- 2.72548 2.74208 2.74794 2.77052 2.78324 Alpha virt. eigenvalues -- 2.80585 2.81620 2.82735 2.83674 2.85118 Alpha virt. eigenvalues -- 2.86586 2.89653 2.91883 2.99956 3.02759 Alpha virt. eigenvalues -- 3.11913 3.19980 3.22033 3.23060 3.25814 Alpha virt. eigenvalues -- 3.27658 3.28558 3.32030 3.34391 3.38633 Alpha virt. eigenvalues -- 3.38833 3.41034 3.44279 3.44976 3.45821 Alpha virt. eigenvalues -- 3.49102 3.51578 3.53046 3.55047 3.55906 Alpha virt. eigenvalues -- 3.56961 3.59686 3.61096 3.62660 3.63823 Alpha virt. eigenvalues -- 3.64899 3.66580 3.68759 3.74353 3.75837 Alpha virt. eigenvalues -- 3.79433 3.81469 3.86296 3.89828 3.92635 Alpha virt. eigenvalues -- 4.18966 4.19418 4.21309 4.22486 4.23417 Alpha virt. eigenvalues -- 4.27760 4.31458 4.39683 4.41850 4.42498 Alpha virt. eigenvalues -- 4.46300 5.98016 6.39845 6.43014 6.48869 Alpha virt. eigenvalues -- 9.10148 9.10413 9.22900 9.28032 9.46733 Alpha virt. eigenvalues -- 11.54148 11.68301 11.73873 23.84967 23.89971 Alpha virt. eigenvalues -- 23.96737 23.99109 24.01610 24.05184 66.89882 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566758 0.297883 0.092962 -0.119501 0.139363 -0.027768 2 Si 0.297883 11.496593 0.258752 -0.066714 -0.131056 -0.003011 3 C 0.092962 0.258752 5.708332 0.046340 -0.022919 0.011968 4 C -0.119501 -0.066714 0.046340 5.392694 0.109233 -0.038330 5 C 0.139363 -0.131056 -0.022919 0.109233 5.465736 0.412748 6 H -0.027768 -0.003011 0.011968 -0.038330 0.412748 0.606860 7 H -0.057964 0.025362 -0.015747 -0.031875 0.416527 -0.039803 8 H -0.000607 0.023746 -0.076372 0.469522 -0.077143 -0.008177 9 H 0.013179 0.001996 -0.017368 0.386241 -0.026679 -0.000995 10 H -0.010132 -0.016066 0.392622 -0.039837 0.015221 -0.000184 11 H -0.005419 -0.024277 0.395003 -0.029201 0.016758 -0.000181 12 F 0.034538 0.308680 0.027421 -0.020967 -0.021131 -0.000084 13 C -0.042721 0.287760 -0.027828 0.029845 -0.034288 -0.001361 14 C -0.020059 -0.043672 -0.017327 0.021438 0.033904 0.000588 15 H -0.002733 0.006712 -0.002695 -0.001679 -0.000443 0.000027 16 H 0.001414 -0.002516 0.000429 0.001059 -0.000648 -0.000002 17 H -0.002166 0.006425 0.000544 -0.004273 0.000613 0.000003 18 H -0.008940 -0.022849 -0.000559 -0.000516 0.000979 -0.000000 19 H 0.001377 -0.008233 -0.013268 -0.000738 -0.000781 0.000010 20 H 0.390725 -0.046141 -0.003157 0.014552 0.005673 -0.001853 21 H 0.397700 0.019500 -0.016215 0.021416 -0.086178 -0.011236 7 8 9 10 11 12 1 C -0.057964 -0.000607 0.013179 -0.010132 -0.005419 0.034538 2 Si 0.025362 0.023746 0.001996 -0.016066 -0.024277 0.308680 3 C -0.015747 -0.076372 -0.017368 0.392622 0.395003 0.027421 4 C -0.031875 0.469522 0.386241 -0.039837 -0.029201 -0.020967 5 C 0.416527 -0.077143 -0.026679 0.015221 0.016758 -0.021131 6 H -0.039803 -0.008177 -0.000995 -0.000184 -0.000181 -0.000084 7 H 0.592264 0.007952 -0.008218 0.000919 -0.000216 -0.001003 8 H 0.007952 0.600394 -0.039907 0.007409 -0.010795 -0.000141 9 H -0.008218 -0.039907 0.604381 -0.011752 -0.000571 -0.000024 10 H 0.000919 0.007409 -0.011752 0.561526 -0.030249 -0.002442 11 H -0.000216 -0.010795 -0.000571 -0.030249 0.572357 0.000757 12 F -0.001003 -0.000141 -0.000024 -0.002442 0.000757 9.230706 13 C 0.000030 -0.000929 -0.000651 -0.003009 0.007319 -0.063564 14 C -0.000459 -0.000259 -0.000062 0.003386 -0.006232 0.014844 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000146 0.000030 0.000000 0.000873 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000396 19 H 0.000005 0.000038 -0.000004 0.000087 0.000716 0.000985 20 H -0.009012 -0.000129 -0.000195 -0.000027 0.000028 -0.001215 21 H 0.007836 0.000600 -0.000093 -0.000172 -0.000107 0.000803 13 14 15 16 17 18 1 C -0.042721 -0.020059 -0.002733 0.001414 -0.002166 -0.008940 2 Si 0.287760 -0.043672 0.006712 -0.002516 0.006425 -0.022849 3 C -0.027828 -0.017327 -0.002695 0.000429 0.000544 -0.000559 4 C 0.029845 0.021438 -0.001679 0.001059 -0.004273 -0.000516 5 C -0.034288 0.033904 -0.000443 -0.000648 0.000613 0.000979 6 H -0.001361 0.000588 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000030 -0.000459 0.000005 0.000000 0.000007 0.000010 8 H -0.000929 -0.000259 -0.000041 -0.000009 0.000146 0.000008 9 H -0.000651 -0.000062 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003009 0.003386 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007319 -0.006232 0.000118 -0.000101 0.000873 -0.000055 12 F -0.063564 0.014844 -0.000052 -0.000153 -0.000047 -0.000396 13 C 5.910723 -0.213051 -0.056904 -0.007597 -0.063268 0.408229 14 C -0.213051 5.461687 0.426720 0.384161 0.430470 -0.037763 15 H -0.056904 0.426720 0.575458 -0.031029 -0.034841 -0.005476 16 H -0.007597 0.384161 -0.031029 0.579908 -0.031266 -0.007509 17 H -0.063268 0.430470 -0.034841 -0.031266 0.573419 0.007672 18 H 0.408229 -0.037763 -0.005476 -0.007509 0.007672 0.572323 19 H 0.393499 -0.035521 0.007519 -0.008100 -0.004789 -0.031820 20 H -0.000921 0.004179 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006389 -0.009388 0.002342 -0.000077 0.000162 0.000774 19 20 21 1 C 0.001377 0.390725 0.397700 2 Si -0.008233 -0.046141 0.019500 3 C -0.013268 -0.003157 -0.016215 4 C -0.000738 0.014552 0.021416 5 C -0.000781 0.005673 -0.086178 6 H 0.000010 -0.001853 -0.011236 7 H 0.000005 -0.009012 0.007836 8 H 0.000038 -0.000129 0.000600 9 H -0.000004 -0.000195 -0.000093 10 H 0.000087 -0.000027 -0.000172 11 H 0.000716 0.000028 -0.000107 12 F 0.000985 -0.001215 0.000803 13 C 0.393499 -0.000921 0.006389 14 C -0.035521 0.004179 -0.009388 15 H 0.007519 -0.000064 0.002342 16 H -0.008100 -0.000002 -0.000077 17 H -0.004789 -0.000017 0.000162 18 H -0.031820 0.000080 0.000774 19 H 0.571063 -0.000090 -0.000057 20 H -0.000090 0.559699 -0.031216 21 H -0.000057 -0.031216 0.580818 Mulliken charges: 1 1 C -0.637889 2 Si 1.631125 3 C -0.720918 4 C -0.138711 5 C -0.215487 6 H 0.100782 7 H 0.113379 8 H 0.104695 9 H 0.100686 10 H 0.132779 11 H 0.113478 12 F -0.507517 13 C -0.527705 14 C -0.397584 15 H 0.117088 16 H 0.122037 17 H 0.120304 18 H 0.125850 19 H 0.128103 20 H 0.119105 21 H 0.116400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402384 2 Si 1.631125 3 C -0.474661 4 C 0.066670 5 C -0.001326 12 F -0.507517 13 C -0.273751 14 C -0.038156 APT charges: 1 1 C -0.290639 2 Si 1.590068 3 C -0.291559 4 C 0.115121 5 C 0.117543 6 H -0.059006 7 H -0.038911 8 H -0.043866 9 H -0.052545 10 H -0.016339 11 H -0.002796 12 F -0.713673 13 C -0.273382 14 C 0.085258 15 H -0.014383 16 H -0.033187 17 H -0.014753 18 H -0.021398 19 H -0.022446 20 H -0.010926 21 H -0.008182 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309747 2 Si 1.590068 3 C -0.310694 4 C 0.018711 5 C 0.019627 12 F -0.713673 13 C -0.317226 14 C 0.022935 Electronic spatial extent (au): = 1261.1626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1582 Y= -1.8844 Z= 0.2112 Tot= 1.9028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2288 YY= -63.3157 ZZ= -57.1683 XY= 0.9131 XZ= -0.1948 YZ= 0.5926 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6755 YY= -4.4114 ZZ= 1.7359 XY= 0.9131 XZ= -0.1948 YZ= 0.5926 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5441 YYY= 2.6307 ZZZ= -2.0473 XYY= 1.7571 XXY= 7.1343 XXZ= -1.7161 XZZ= -2.3456 YZZ= 6.5695 YYZ= 1.9019 XYZ= -0.9862 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.9897 YYYY= -477.1651 ZZZZ= -333.1663 XXXY= -3.1029 XXXZ= -3.3881 YYYX= -1.3282 YYYZ= 0.3057 ZZZX= 0.8023 ZZZY= -3.2678 XXYY= -232.4551 XXZZ= -211.0686 YYZZ= -123.8274 XXYZ= -2.3232 YYXZ= 1.1931 ZZXY= -1.2947 N-N= 4.865834759744D+02 E-N=-2.449471081527D+03 KE= 6.240388425411D+02 Exact polarizability: 102.701 -1.211 85.467 0.303 0.913 86.920 Approx polarizability: 131.104 -1.782 123.940 0.147 -0.147 124.102 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 -0.000072291 0.000312982 0.001067273 2 14 -0.000010816 -0.000028282 -0.000020417 3 6 0.000420342 0.000387509 0.001210081 4 6 -0.003779809 -0.001568474 0.002449133 5 6 0.000443328 -0.004155097 0.002552483 6 1 -0.001919327 0.001880456 -0.001985885 7 1 0.001456553 0.002268831 -0.000539644 8 1 0.000842726 0.002102839 -0.000470778 9 1 0.002946583 -0.000538448 -0.001948899 10 1 0.000271396 0.000461365 -0.000308600 11 1 -0.000718855 -0.000811944 -0.000919249 12 9 0.000005458 0.000006542 -0.000001598 13 6 -0.000003708 0.000002441 0.000005711 14 6 -0.000151307 -0.000021922 -0.000146793 15 1 0.000047917 -0.000043187 0.000092506 16 1 0.000135419 0.000027350 -0.000010041 17 1 -0.000031855 0.000037907 0.000057730 18 1 0.000001933 -0.000002176 -0.000002324 19 1 0.000000200 0.000001050 0.000001577 20 1 -0.000147623 -0.000844714 -0.000769342 21 1 0.000263737 0.000524971 -0.000312923 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155097 RMS 0.001200930 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 486.5730944408 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000151 0.000012 0.000012 Rot= 1.000000 0.000005 -0.000003 0.000021 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) = -626.034399920 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 0.62774613D+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= 6.64D+01 1.75D+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= 4.46D+00 2.73D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.57D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.64D-07 5.14D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.82D-10 1.43D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.03D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.74 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 -- -66.10967 -24.64784 -10.17178 -10.17089 -10.17076 Alpha occ. eigenvalues -- -10.16115 -10.15276 -10.15265 -5.27964 -3.64044 Alpha occ. eigenvalues -- -3.63691 -3.63624 -1.16478 -0.80773 -0.76287 Alpha occ. eigenvalues -- -0.71202 -0.65126 -0.62389 -0.57007 -0.51309 Alpha occ. eigenvalues -- -0.47219 -0.46860 -0.45114 -0.43822 -0.43129 Alpha occ. eigenvalues -- -0.42208 -0.41161 -0.37820 -0.37633 -0.36816 Alpha occ. eigenvalues -- -0.35961 -0.35475 -0.34035 -0.33049 -0.28884 Alpha occ. eigenvalues -- -0.28350 Alpha virt. eigenvalues -- -0.00847 0.00790 0.01408 0.01736 0.02548 Alpha virt. eigenvalues -- 0.03855 0.04258 0.04940 0.05360 0.05667 Alpha virt. eigenvalues -- 0.06873 0.07174 0.07509 0.08866 0.09004 Alpha virt. eigenvalues -- 0.09896 0.10220 0.10450 0.10899 0.12179 Alpha virt. eigenvalues -- 0.12237 0.12920 0.13107 0.13627 0.14200 Alpha virt. eigenvalues -- 0.14384 0.14938 0.15258 0.16144 0.17427 Alpha virt. eigenvalues -- 0.17641 0.18219 0.19554 0.20283 0.20770 Alpha virt. eigenvalues -- 0.21182 0.21863 0.22981 0.23788 0.24738 Alpha virt. eigenvalues -- 0.25459 0.26354 0.27775 0.28792 0.29167 Alpha virt. eigenvalues -- 0.29821 0.30376 0.31744 0.33210 0.34111 Alpha virt. eigenvalues -- 0.34237 0.34828 0.35665 0.36654 0.38188 Alpha virt. eigenvalues -- 0.38768 0.39369 0.41724 0.42010 0.43332 Alpha virt. eigenvalues -- 0.44557 0.46453 0.46945 0.47248 0.48656 Alpha virt. eigenvalues -- 0.52113 0.53022 0.53799 0.54468 0.55800 Alpha virt. eigenvalues -- 0.56751 0.57494 0.59127 0.60151 0.61196 Alpha virt. eigenvalues -- 0.62018 0.62563 0.63772 0.64073 0.65549 Alpha virt. eigenvalues -- 0.66344 0.67383 0.67787 0.70179 0.71161 Alpha virt. eigenvalues -- 0.71506 0.72972 0.73754 0.74218 0.74957 Alpha virt. eigenvalues -- 0.75097 0.75285 0.77347 0.78799 0.81033 Alpha virt. eigenvalues -- 0.82282 0.84555 0.87351 0.89118 0.90698 Alpha virt. eigenvalues -- 0.91402 0.93581 0.95359 0.96953 1.01125 Alpha virt. eigenvalues -- 1.02384 1.04551 1.05726 1.07078 1.09976 Alpha virt. eigenvalues -- 1.12118 1.14538 1.17289 1.18974 1.20850 Alpha virt. eigenvalues -- 1.23238 1.23715 1.25486 1.27671 1.29216 Alpha virt. eigenvalues -- 1.30099 1.31243 1.31612 1.34042 1.38583 Alpha virt. eigenvalues -- 1.38822 1.39739 1.39974 1.41717 1.45638 Alpha virt. eigenvalues -- 1.47308 1.48578 1.49179 1.50195 1.52301 Alpha virt. eigenvalues -- 1.58025 1.66627 1.67300 1.69505 1.70854 Alpha virt. eigenvalues -- 1.73025 1.76186 1.79916 1.81793 1.83311 Alpha virt. eigenvalues -- 1.84375 1.85655 1.86220 1.88274 1.89860 Alpha virt. eigenvalues -- 1.92626 1.94775 1.96115 1.98966 2.01767 Alpha virt. eigenvalues -- 2.04179 2.07633 2.09462 2.13474 2.14720 Alpha virt. eigenvalues -- 2.16153 2.17832 2.21124 2.22195 2.23721 Alpha virt. eigenvalues -- 2.25192 2.26028 2.26649 2.28030 2.30051 Alpha virt. eigenvalues -- 2.32019 2.32832 2.35845 2.36124 2.38429 Alpha virt. eigenvalues -- 2.40333 2.41720 2.44448 2.44871 2.47025 Alpha virt. eigenvalues -- 2.52212 2.55804 2.56850 2.61391 2.64097 Alpha virt. eigenvalues -- 2.72611 2.74158 2.74757 2.76986 2.78307 Alpha virt. eigenvalues -- 2.80608 2.81576 2.82761 2.83677 2.85106 Alpha virt. eigenvalues -- 2.86565 2.89622 2.91909 2.99942 3.02745 Alpha virt. eigenvalues -- 3.11834 3.19927 3.21947 3.22958 3.25952 Alpha virt. eigenvalues -- 3.27600 3.28624 3.32135 3.34379 3.38598 Alpha virt. eigenvalues -- 3.38838 3.41036 3.44256 3.45010 3.45788 Alpha virt. eigenvalues -- 3.49131 3.51582 3.53057 3.55049 3.55893 Alpha virt. eigenvalues -- 3.56953 3.59746 3.61082 3.62663 3.63852 Alpha virt. eigenvalues -- 3.64862 3.66596 3.68765 3.74364 3.75849 Alpha virt. eigenvalues -- 3.79425 3.81476 3.86251 3.89819 3.92600 Alpha virt. eigenvalues -- 4.18866 4.19477 4.21380 4.21663 4.23933 Alpha virt. eigenvalues -- 4.27888 4.31301 4.39685 4.41818 4.42426 Alpha virt. eigenvalues -- 4.46289 5.98009 6.39844 6.43013 6.48868 Alpha virt. eigenvalues -- 9.10147 9.10412 9.22899 9.28028 9.46732 Alpha virt. eigenvalues -- 11.54143 11.68299 11.73866 23.84942 23.89898 Alpha virt. eigenvalues -- 23.96647 23.99107 24.01566 24.05147 66.89880 Alpha virt. eigenvalues -- 141.47706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565256 0.297847 0.092772 -0.119471 0.139511 -0.027263 2 Si 0.297847 11.495952 0.258212 -0.066831 -0.130260 -0.003194 3 C 0.092772 0.258212 5.710308 0.046567 -0.023004 0.011728 4 C -0.119471 -0.066831 0.046567 5.392853 0.109597 -0.037406 5 C 0.139511 -0.130260 -0.023004 0.109597 5.464432 0.412253 6 H -0.027263 -0.003194 0.011728 -0.037406 0.412253 0.606330 7 H -0.058388 0.025291 -0.015550 -0.032905 0.417665 -0.039856 8 H -0.000738 0.023620 -0.075867 0.468457 -0.076217 -0.008184 9 H 0.013336 0.002175 -0.018017 0.386613 -0.027388 -0.000992 10 H -0.010097 -0.016115 0.392566 -0.039927 0.015235 -0.000183 11 H -0.005427 -0.024314 0.394930 -0.029565 0.016755 -0.000181 12 F 0.034405 0.308700 0.027448 -0.020987 -0.021067 -0.000085 13 C -0.042961 0.287978 -0.027409 0.029594 -0.034048 -0.001337 14 C -0.019716 -0.043294 -0.017591 0.021769 0.033493 0.000586 15 H -0.002734 0.006658 -0.002748 -0.001663 -0.000421 0.000026 16 H 0.001416 -0.002361 0.000453 0.001047 -0.000651 -0.000002 17 H -0.002122 0.006252 0.000505 -0.004200 0.000574 0.000003 18 H -0.008936 -0.022948 -0.000560 -0.000511 0.000966 -0.000000 19 H 0.001397 -0.008368 -0.013305 -0.000719 -0.000776 0.000010 20 H 0.391021 -0.045950 -0.003187 0.014646 0.005568 -0.001843 21 H 0.397663 0.019535 -0.016254 0.021316 -0.085837 -0.011237 7 8 9 10 11 12 1 C -0.058388 -0.000738 0.013336 -0.010097 -0.005427 0.034405 2 Si 0.025291 0.023620 0.002175 -0.016115 -0.024314 0.308700 3 C -0.015550 -0.075867 -0.018017 0.392566 0.394930 0.027448 4 C -0.032905 0.468457 0.386613 -0.039927 -0.029565 -0.020987 5 C 0.417665 -0.076217 -0.027388 0.015235 0.016755 -0.021067 6 H -0.039856 -0.008184 -0.000992 -0.000183 -0.000181 -0.000085 7 H 0.592583 0.007950 -0.008209 0.000921 -0.000212 -0.000994 8 H 0.007950 0.600102 -0.039809 0.007411 -0.010794 -0.000141 9 H -0.008209 -0.039809 0.604844 -0.011747 -0.000573 -0.000025 10 H 0.000921 0.007411 -0.011747 0.561308 -0.030122 -0.002438 11 H -0.000212 -0.010794 -0.000573 -0.030122 0.572544 0.000766 12 F -0.000994 -0.000141 -0.000025 -0.002438 0.000766 9.230677 13 C 0.000001 -0.000977 -0.000654 -0.003012 0.007327 -0.063486 14 C -0.000448 -0.000215 -0.000057 0.003384 -0.006310 0.014808 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000006 0.000141 0.000031 -0.000001 0.000875 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000401 19 H 0.000005 0.000038 -0.000004 0.000088 0.000715 0.000983 20 H -0.009013 -0.000133 -0.000195 -0.000027 0.000028 -0.001225 21 H 0.007828 0.000595 -0.000094 -0.000172 -0.000106 0.000803 13 14 15 16 17 18 1 C -0.042961 -0.019716 -0.002734 0.001416 -0.002122 -0.008936 2 Si 0.287978 -0.043294 0.006658 -0.002361 0.006252 -0.022948 3 C -0.027409 -0.017591 -0.002748 0.000453 0.000505 -0.000560 4 C 0.029594 0.021769 -0.001663 0.001047 -0.004200 -0.000511 5 C -0.034048 0.033493 -0.000421 -0.000651 0.000574 0.000966 6 H -0.001337 0.000586 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000001 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.000977 -0.000215 -0.000040 -0.000009 0.000141 0.000008 9 H -0.000654 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003012 0.003384 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007327 -0.006310 0.000119 -0.000100 0.000875 -0.000055 12 F -0.063486 0.014808 -0.000052 -0.000152 -0.000048 -0.000401 13 C 5.907989 -0.210726 -0.056393 -0.008792 -0.062402 0.408560 14 C -0.210726 5.459115 0.426609 0.384427 0.430193 -0.038040 15 H -0.056393 0.426609 0.575121 -0.030894 -0.034994 -0.005487 16 H -0.008792 0.384427 -0.030894 0.580628 -0.031169 -0.007501 17 H -0.062402 0.430193 -0.034994 -0.031169 0.572909 0.007672 18 H 0.408560 -0.038040 -0.005487 -0.007501 0.007672 0.572257 19 H 0.393789 -0.035693 0.007515 -0.008086 -0.004801 -0.031794 20 H -0.000889 0.004168 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006343 -0.009342 0.002331 -0.000077 0.000162 0.000773 19 20 21 1 C 0.001397 0.391021 0.397663 2 Si -0.008368 -0.045950 0.019535 3 C -0.013305 -0.003187 -0.016254 4 C -0.000719 0.014646 0.021316 5 C -0.000776 0.005568 -0.085837 6 H 0.000010 -0.001843 -0.011237 7 H 0.000005 -0.009013 0.007828 8 H 0.000038 -0.000133 0.000595 9 H -0.000004 -0.000195 -0.000094 10 H 0.000088 -0.000027 -0.000172 11 H 0.000715 0.000028 -0.000106 12 F 0.000983 -0.001225 0.000803 13 C 0.393789 -0.000889 0.006343 14 C -0.035693 0.004168 -0.009342 15 H 0.007515 -0.000064 0.002331 16 H -0.008086 -0.000002 -0.000077 17 H -0.004801 -0.000017 0.000162 18 H -0.031794 0.000079 0.000773 19 H 0.570932 -0.000090 -0.000058 20 H -0.000090 0.559499 -0.031312 21 H -0.000058 -0.031312 0.580935 Mulliken charges: 1 1 C -0.636770 2 Si 1.631417 3 C -0.721996 4 C -0.138273 5 C -0.216380 6 H 0.100825 7 H 0.113307 8 H 0.104800 9 H 0.100760 10 H 0.133006 11 H 0.113699 12 F -0.507487 13 C -0.528494 14 C -0.397119 15 H 0.117137 16 H 0.121824 17 H 0.120431 18 H 0.125949 19 H 0.128221 20 H 0.118939 21 H 0.116206 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401626 2 Si 1.631417 3 C -0.475290 4 C 0.067287 5 C -0.002248 12 F -0.507487 13 C -0.274324 14 C -0.037727 APT charges: 1 1 C -0.291647 2 Si 1.590505 3 C -0.290576 4 C 0.116023 5 C 0.116840 6 H -0.057680 7 H -0.039631 8 H -0.043291 9 H -0.053974 10 H -0.016256 11 H -0.003556 12 F -0.713886 13 C -0.273292 14 C 0.085947 15 H -0.013995 16 H -0.035029 17 H -0.014041 18 H -0.021474 19 H -0.022401 20 H -0.010404 21 H -0.008182 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310233 2 Si 1.590505 3 C -0.310388 4 C 0.018759 5 C 0.019529 12 F -0.713886 13 C -0.317168 14 C 0.022882 Electronic spatial extent (au): = 1261.3033 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1522 Y= -1.8897 Z= 0.2190 Tot= 1.9085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2819 YY= -63.3036 ZZ= -57.1688 XY= 0.8922 XZ= -0.1684 YZ= 0.5846 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6362 YY= -4.3855 ZZ= 1.7493 XY= 0.8922 XZ= -0.1684 YZ= 0.5846 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4001 YYY= 2.5760 ZZZ= -1.9497 XYY= 1.7949 XXY= 7.1766 XXZ= -1.6556 XZZ= -2.3237 YZZ= 6.5723 YYZ= 1.9262 XYZ= -1.0238 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -941.2698 YYYY= -476.9281 ZZZZ= -333.0962 XXXY= -3.4922 XXXZ= -3.0192 YYYX= -1.4913 YYYZ= 0.2485 ZZZX= 1.0250 ZZZY= -3.3372 XXYY= -232.6657 XXZZ= -211.1650 YYZZ= -123.8079 XXYZ= -2.3791 YYXZ= 1.2869 ZZXY= -1.3327 N-N= 4.865730944408D+02 E-N=-2.449446142978D+03 KE= 6.240353616341D+02 Exact polarizability: 102.918 -1.106 85.437 0.209 0.946 86.878 Approx polarizability: 131.343 -1.650 123.896 0.050 -0.106 124.022 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 -0.000075724 -0.000364605 -0.000254554 2 14 0.000004831 0.000035154 0.000011044 3 6 -0.000450754 -0.000576192 -0.000272220 4 6 -0.000017878 -0.000051908 0.000012765 5 6 -0.000013214 -0.000076677 0.000041854 6 1 -0.000024099 0.000022607 -0.000027417 7 1 0.000034742 0.000052543 -0.000011653 8 1 0.000022679 0.000050037 -0.000013488 9 1 0.000000021 -0.000001742 -0.000002059 10 1 0.000127298 0.000206959 -0.000163563 11 1 0.000329548 0.000378055 0.000431132 12 9 0.000005418 -0.000003187 0.000000735 13 6 -0.000459285 0.000416011 0.000245064 14 6 -0.006788309 0.001291050 0.000873034 15 1 0.000719566 -0.000724954 0.001754595 16 1 0.004978388 0.000982819 -0.000153896 17 1 0.001083938 -0.001541014 -0.002481200 18 1 0.000285781 -0.000332764 -0.000534464 19 1 0.000158559 -0.000121189 0.000291567 20 1 0.000052465 0.000307571 0.000291417 21 1 0.000026029 0.000051425 -0.000038692 ------------------------------------------------------------------- Cartesian Forces: Max 0.006788309 RMS 0.001199891 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 486.5858162186 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000151 -0.000012 -0.000012 Rot= 1.000000 -0.000005 0.000003 -0.000021 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) = -626.034398897 A.U. after 8 cycles NFock= 8 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 0.63159713D+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= 6.62D+01 1.75D+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= 4.46D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.53D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.57D-07 5.02D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.73D-10 1.46D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 5.58D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.19D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.66 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 -- -66.10961 -24.64780 -10.17169 -10.17083 -10.17073 Alpha occ. eigenvalues -- -10.16084 -10.15280 -10.15246 -5.27958 -3.64038 Alpha occ. eigenvalues -- -3.63685 -3.63618 -1.16474 -0.80766 -0.76298 Alpha occ. eigenvalues -- -0.71195 -0.65125 -0.62400 -0.56999 -0.51304 Alpha occ. eigenvalues -- -0.47212 -0.46861 -0.45057 -0.43918 -0.43134 Alpha occ. eigenvalues -- -0.42223 -0.41145 -0.37870 -0.37613 -0.36808 Alpha occ. eigenvalues -- -0.35881 -0.35469 -0.34041 -0.33040 -0.28906 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00837 0.00791 0.01420 0.01735 0.02569 Alpha virt. eigenvalues -- 0.03856 0.04260 0.04938 0.05362 0.05668 Alpha virt. eigenvalues -- 0.06876 0.07187 0.07508 0.08871 0.09009 Alpha virt. eigenvalues -- 0.09887 0.10225 0.10443 0.10897 0.12183 Alpha virt. eigenvalues -- 0.12262 0.12930 0.13104 0.13631 0.14218 Alpha virt. eigenvalues -- 0.14398 0.14943 0.15252 0.16147 0.17418 Alpha virt. eigenvalues -- 0.17553 0.18211 0.19575 0.20383 0.20787 Alpha virt. eigenvalues -- 0.21182 0.21972 0.22979 0.23743 0.24739 Alpha virt. eigenvalues -- 0.25467 0.26355 0.27781 0.28738 0.29153 Alpha virt. eigenvalues -- 0.29825 0.30378 0.31738 0.33201 0.34116 Alpha virt. eigenvalues -- 0.34240 0.34811 0.35666 0.36665 0.38207 Alpha virt. eigenvalues -- 0.38783 0.39362 0.41740 0.42035 0.43341 Alpha virt. eigenvalues -- 0.44576 0.46518 0.46957 0.47236 0.48667 Alpha virt. eigenvalues -- 0.52124 0.53056 0.53804 0.54479 0.55805 Alpha virt. eigenvalues -- 0.56766 0.57710 0.59145 0.60172 0.61133 Alpha virt. eigenvalues -- 0.62008 0.62435 0.63758 0.64069 0.65532 Alpha virt. eigenvalues -- 0.66403 0.67408 0.67768 0.70194 0.71194 Alpha virt. eigenvalues -- 0.71543 0.72955 0.73637 0.74217 0.74974 Alpha virt. eigenvalues -- 0.75104 0.75326 0.77356 0.78787 0.81007 Alpha virt. eigenvalues -- 0.82251 0.84563 0.87337 0.89132 0.90712 Alpha virt. eigenvalues -- 0.91386 0.93604 0.95333 0.96960 1.01130 Alpha virt. eigenvalues -- 1.02406 1.04600 1.05713 1.07077 1.09989 Alpha virt. eigenvalues -- 1.12121 1.14535 1.17278 1.18944 1.20863 Alpha virt. eigenvalues -- 1.23273 1.23726 1.25531 1.27677 1.29239 Alpha virt. eigenvalues -- 1.30111 1.31273 1.31625 1.34064 1.38586 Alpha virt. eigenvalues -- 1.38846 1.39742 1.39997 1.41724 1.45641 Alpha virt. eigenvalues -- 1.47300 1.48577 1.49200 1.50201 1.52304 Alpha virt. eigenvalues -- 1.58035 1.66695 1.67332 1.69529 1.70855 Alpha virt. eigenvalues -- 1.72774 1.76237 1.79959 1.81888 1.83352 Alpha virt. eigenvalues -- 1.84431 1.85619 1.86258 1.88337 1.89862 Alpha virt. eigenvalues -- 1.92622 1.94726 1.96298 1.99054 2.01782 Alpha virt. eigenvalues -- 2.04249 2.07643 2.09454 2.13653 2.14803 Alpha virt. eigenvalues -- 2.16282 2.17513 2.21146 2.22221 2.23601 Alpha virt. eigenvalues -- 2.25226 2.26065 2.26454 2.28207 2.30338 Alpha virt. eigenvalues -- 2.32264 2.33272 2.35841 2.36271 2.37505 Alpha virt. eigenvalues -- 2.40391 2.41744 2.44575 2.45012 2.46912 Alpha virt. eigenvalues -- 2.52291 2.55840 2.56857 2.61324 2.64142 Alpha virt. eigenvalues -- 2.72464 2.74308 2.74766 2.77066 2.78319 Alpha virt. eigenvalues -- 2.80598 2.81597 2.82777 2.83657 2.85145 Alpha virt. eigenvalues -- 2.86587 2.89653 2.91902 2.99957 3.02748 Alpha virt. eigenvalues -- 3.11998 3.20074 3.22023 3.23204 3.25730 Alpha virt. eigenvalues -- 3.27546 3.28637 3.31906 3.34374 3.38624 Alpha virt. eigenvalues -- 3.38822 3.41047 3.44269 3.45034 3.45829 Alpha virt. eigenvalues -- 3.49120 3.51515 3.53067 3.55011 3.55873 Alpha virt. eigenvalues -- 3.56947 3.59723 3.61066 3.62672 3.63835 Alpha virt. eigenvalues -- 3.64857 3.66607 3.68742 3.74353 3.75848 Alpha virt. eigenvalues -- 3.79431 3.81496 3.86350 3.89834 3.92660 Alpha virt. eigenvalues -- 4.18814 4.19476 4.20811 4.23109 4.23600 Alpha virt. eigenvalues -- 4.27889 4.31322 4.39639 4.41828 4.42459 Alpha virt. eigenvalues -- 4.46298 5.98017 6.39849 6.43018 6.48872 Alpha virt. eigenvalues -- 9.10151 9.10416 9.22903 9.28035 9.46735 Alpha virt. eigenvalues -- 11.54149 11.68308 11.73872 23.84956 23.90037 Alpha virt. eigenvalues -- 23.96697 23.99109 24.01725 24.05166 66.89883 Alpha virt. eigenvalues -- 141.47708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566252 0.298222 0.093384 -0.119782 0.138902 -0.027170 2 Si 0.298222 11.496713 0.259107 -0.067642 -0.130479 -0.003106 3 C 0.093384 0.259107 5.710067 0.046104 -0.023820 0.011740 4 C -0.119782 -0.067642 0.046104 5.393171 0.110439 -0.037371 5 C 0.138902 -0.130479 -0.023820 0.110439 5.464542 0.412028 6 H -0.027170 -0.003106 0.011740 -0.037371 0.412028 0.606384 7 H -0.058499 0.025330 -0.015555 -0.032960 0.417769 -0.039857 8 H -0.000817 0.023610 -0.075794 0.468366 -0.076078 -0.008184 9 H 0.013409 0.002222 -0.017982 0.386601 -0.027529 -0.000989 10 H -0.010154 -0.016272 0.392762 -0.040171 0.015410 -0.000183 11 H -0.005397 -0.024233 0.394820 -0.029168 0.016634 -0.000180 12 F 0.034493 0.308729 0.027493 -0.021009 -0.021117 -0.000085 13 C -0.042591 0.286806 -0.027989 0.030341 -0.034164 -0.001350 14 C -0.020384 -0.043554 -0.017421 0.021300 0.033943 0.000581 15 H -0.002731 0.006739 -0.002654 -0.001688 -0.000437 0.000027 16 H 0.001398 -0.002692 0.000414 0.001068 -0.000635 -0.000002 17 H -0.002186 0.006675 0.000586 -0.004364 0.000626 0.000003 18 H -0.008916 -0.022679 -0.000564 -0.000535 0.000975 -0.000000 19 H 0.001371 -0.008166 -0.013236 -0.000749 -0.000772 0.000011 20 H 0.390919 -0.046119 -0.003174 0.014654 0.005585 -0.001847 21 H 0.397512 0.019559 -0.016265 0.021357 -0.085808 -0.011237 7 8 9 10 11 12 1 C -0.058499 -0.000817 0.013409 -0.010154 -0.005397 0.034493 2 Si 0.025330 0.023610 0.002222 -0.016272 -0.024233 0.308729 3 C -0.015555 -0.075794 -0.017982 0.392762 0.394820 0.027493 4 C -0.032960 0.468366 0.386601 -0.040171 -0.029168 -0.021009 5 C 0.417769 -0.076078 -0.027529 0.015410 0.016634 -0.021117 6 H -0.039857 -0.008184 -0.000989 -0.000183 -0.000180 -0.000085 7 H 0.592641 0.007950 -0.008210 0.000923 -0.000211 -0.000994 8 H 0.007950 0.600026 -0.039826 0.007415 -0.010791 -0.000141 9 H -0.008210 -0.039826 0.604922 -0.011756 -0.000571 -0.000025 10 H 0.000923 0.007415 -0.011756 0.561493 -0.030184 -0.002432 11 H -0.000211 -0.010791 -0.000571 -0.030184 0.572420 0.000759 12 F -0.000994 -0.000141 -0.000025 -0.002432 0.000759 9.230780 13 C 0.000003 -0.000991 -0.000665 -0.003031 0.007345 -0.063636 14 C -0.000451 -0.000207 -0.000057 0.003407 -0.006278 0.014855 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000117 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000154 17 H 0.000006 0.000149 0.000031 0.000001 0.000878 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000393 19 H 0.000005 0.000039 -0.000004 0.000087 0.000714 0.000990 20 H -0.009021 -0.000133 -0.000196 -0.000028 0.000028 -0.001217 21 H 0.007832 0.000599 -0.000095 -0.000172 -0.000106 0.000801 13 14 15 16 17 18 1 C -0.042591 -0.020384 -0.002731 0.001398 -0.002186 -0.008916 2 Si 0.286806 -0.043554 0.006739 -0.002692 0.006675 -0.022679 3 C -0.027989 -0.017421 -0.002654 0.000414 0.000586 -0.000564 4 C 0.030341 0.021300 -0.001688 0.001068 -0.004364 -0.000535 5 C -0.034164 0.033943 -0.000437 -0.000635 0.000626 0.000975 6 H -0.001350 0.000581 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000991 -0.000207 -0.000040 -0.000009 0.000149 0.000008 9 H -0.000665 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003031 0.003407 -0.000030 0.000002 0.000001 -0.000050 11 H 0.007345 -0.006278 0.000117 -0.000101 0.000878 -0.000055 12 F -0.063636 0.014855 -0.000052 -0.000154 -0.000047 -0.000393 13 C 5.913521 -0.215255 -0.057495 -0.006342 -0.064119 0.407813 14 C -0.215255 5.464019 0.426886 0.383917 0.430697 -0.037479 15 H -0.057495 0.426886 0.575908 -0.031158 -0.034702 -0.005468 16 H -0.006342 0.383917 -0.031158 0.579129 -0.031364 -0.007517 17 H -0.064119 0.430697 -0.034702 -0.031364 0.573935 0.007672 18 H 0.407813 -0.037479 -0.005468 -0.007517 0.007672 0.572411 19 H 0.393231 -0.035344 0.007523 -0.008112 -0.004778 -0.031844 20 H -0.000903 0.004182 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006367 -0.009337 0.002343 -0.000078 0.000160 0.000773 19 20 21 1 C 0.001371 0.390919 0.397512 2 Si -0.008166 -0.046119 0.019559 3 C -0.013236 -0.003174 -0.016265 4 C -0.000749 0.014654 0.021357 5 C -0.000772 0.005585 -0.085808 6 H 0.000011 -0.001847 -0.011237 7 H 0.000005 -0.009021 0.007832 8 H 0.000039 -0.000133 0.000599 9 H -0.000004 -0.000196 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000990 -0.001217 0.000801 13 C 0.393231 -0.000903 0.006367 14 C -0.035344 0.004182 -0.009337 15 H 0.007523 -0.000063 0.002343 16 H -0.008112 -0.000002 -0.000078 17 H -0.004778 -0.000017 0.000160 18 H -0.031844 0.000080 0.000773 19 H 0.571164 -0.000090 -0.000058 20 H -0.000090 0.559655 -0.031290 21 H -0.000058 -0.031290 0.580915 Mulliken charges: 1 1 C -0.637235 2 Si 1.631231 3 C -0.722025 4 C -0.137964 5 C -0.216014 6 H 0.100787 7 H 0.113283 8 H 0.104849 9 H 0.100716 10 H 0.132963 11 H 0.113560 12 F -0.507599 13 C -0.526897 14 C -0.398019 15 H 0.116972 16 H 0.122238 17 H 0.120158 18 H 0.125750 19 H 0.128019 20 H 0.118998 21 H 0.116228 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402008 2 Si 1.631231 3 C -0.475502 4 C 0.067602 5 C -0.001943 12 F -0.507599 13 C -0.273128 14 C -0.038652 APT charges: 1 1 C -0.291217 2 Si 1.589595 3 C -0.290840 4 C 0.115979 5 C 0.116853 6 H -0.057615 7 H -0.039665 8 H -0.043243 9 H -0.053945 10 H -0.016389 11 H -0.003074 12 F -0.713356 13 C -0.273453 14 C 0.084513 15 H -0.014859 16 H -0.031277 17 H -0.015410 18 H -0.021369 19 H -0.022448 20 H -0.010684 21 H -0.008097 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309998 2 Si 1.589595 3 C -0.310303 4 C 0.018791 5 C 0.019573 12 F -0.713356 13 C -0.317270 14 C 0.022967 Electronic spatial extent (au): = 1261.0641 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1707 Y= -1.8897 Z= 0.2203 Tot= 1.9101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2033 YY= -63.3114 ZZ= -57.1677 XY= 0.9143 XZ= -0.1777 YZ= 0.5820 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6908 YY= -4.4172 ZZ= 1.7264 XY= 0.9143 XZ= -0.1777 YZ= 0.5820 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8183 YYY= 2.6057 ZZZ= -1.9566 XYY= 1.7225 XXY= 7.0432 XXZ= -1.6222 XZZ= -2.3681 YZZ= 6.5624 YYZ= 1.9304 XYZ= -1.0082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.2393 YYYY= -477.1285 ZZZZ= -333.2347 XXXY= -2.8662 XXXZ= -3.1591 YYYX= -1.3050 YYYZ= 0.2273 ZZZX= 0.9656 ZZZY= -3.3577 XXYY= -232.2678 XXZZ= -210.9882 YYZZ= -123.8335 XXYZ= -2.4400 YYXZ= 1.2456 ZZXY= -1.2773 N-N= 4.865858162186D+02 E-N=-2.449477978812D+03 KE= 6.240399974605D+02 Exact polarizability: 102.585 -1.251 85.443 0.213 0.965 86.964 Approx polarizability: 130.987 -1.833 123.914 0.039 -0.077 124.186 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 0.000075641 0.000360840 0.000254480 2 14 -0.000003689 -0.000035213 -0.000009497 3 6 0.000452262 0.000580766 0.000275835 4 6 0.000017718 0.000053303 -0.000013946 5 6 0.000013153 0.000075305 -0.000042108 6 1 0.000024172 -0.000025231 0.000026246 7 1 -0.000034585 -0.000053437 0.000013392 8 1 -0.000022815 -0.000049455 0.000010222 9 1 -0.000000174 0.000003979 0.000000291 10 1 -0.000127155 -0.000202558 0.000164767 11 1 -0.000331733 -0.000376265 -0.000434686 12 9 -0.000005557 0.000003354 0.000004313 13 6 0.000458942 -0.000421866 -0.000246311 14 6 0.007005388 -0.001168955 -0.000844282 15 1 -0.000709245 0.000708883 -0.001723382 16 1 -0.005231121 -0.001040494 0.000159123 17 1 -0.001057155 0.001496521 0.002406263 18 1 -0.000287124 0.000332935 0.000539994 19 1 -0.000158853 0.000123145 -0.000290735 20 1 -0.000052148 -0.000310412 -0.000287909 21 1 -0.000025924 -0.000055146 0.000037931 ------------------------------------------------------------------- Cartesian Forces: Max 0.007005388 RMS 0.001230315 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 486.5973644565 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000014 0.000019 -0.000145 Rot= 1.000000 -0.000036 0.000032 -0.000002 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) = -626.034399009 A.U. after 8 cycles NFock= 8 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 0.63160695D+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= 6.63D+01 1.75D+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= 4.46D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 4.98D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.79D-10 1.48D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-13 5.34D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.22D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.67 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 -- -66.10963 -24.64781 -10.17167 -10.17082 -10.17073 Alpha occ. eigenvalues -- -10.16101 -10.15260 -10.15231 -5.27959 -3.64040 Alpha occ. eigenvalues -- -3.63687 -3.63620 -1.16474 -0.80769 -0.76293 Alpha occ. eigenvalues -- -0.71212 -0.65135 -0.62398 -0.57008 -0.51314 Alpha occ. eigenvalues -- -0.47219 -0.46872 -0.45100 -0.43855 -0.43137 Alpha occ. eigenvalues -- -0.42213 -0.41156 -0.37838 -0.37627 -0.36818 Alpha occ. eigenvalues -- -0.35928 -0.35476 -0.34048 -0.33048 -0.28891 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00840 0.00791 0.01415 0.01732 0.02564 Alpha virt. eigenvalues -- 0.03857 0.04258 0.04939 0.05371 0.05665 Alpha virt. eigenvalues -- 0.06876 0.07184 0.07511 0.08868 0.09009 Alpha virt. eigenvalues -- 0.09890 0.10222 0.10455 0.10905 0.12186 Alpha virt. eigenvalues -- 0.12248 0.12928 0.13102 0.13633 0.14211 Alpha virt. eigenvalues -- 0.14400 0.14946 0.15251 0.16149 0.17418 Alpha virt. eigenvalues -- 0.17616 0.18214 0.19557 0.20347 0.20773 Alpha virt. eigenvalues -- 0.21197 0.21907 0.22991 0.23775 0.24747 Alpha virt. eigenvalues -- 0.25470 0.26360 0.27782 0.28779 0.29158 Alpha virt. eigenvalues -- 0.29818 0.30378 0.31745 0.33217 0.34119 Alpha virt. eigenvalues -- 0.34246 0.34816 0.35670 0.36658 0.38204 Alpha virt. eigenvalues -- 0.38763 0.39366 0.41720 0.42031 0.43332 Alpha virt. eigenvalues -- 0.44586 0.46492 0.46956 0.47247 0.48658 Alpha virt. eigenvalues -- 0.52106 0.53028 0.53798 0.54472 0.55802 Alpha virt. eigenvalues -- 0.56776 0.57585 0.59134 0.60165 0.61178 Alpha virt. eigenvalues -- 0.62022 0.62487 0.63793 0.64111 0.65563 Alpha virt. eigenvalues -- 0.66361 0.67438 0.67801 0.70208 0.71192 Alpha virt. eigenvalues -- 0.71524 0.72966 0.73732 0.74204 0.74979 Alpha virt. eigenvalues -- 0.75130 0.75321 0.77357 0.78782 0.81017 Alpha virt. eigenvalues -- 0.82257 0.84535 0.87353 0.89140 0.90706 Alpha virt. eigenvalues -- 0.91378 0.93593 0.95358 0.96952 1.01140 Alpha virt. eigenvalues -- 1.02403 1.04586 1.05710 1.07095 1.09992 Alpha virt. eigenvalues -- 1.12118 1.14530 1.17289 1.18950 1.20857 Alpha virt. eigenvalues -- 1.23258 1.23719 1.25518 1.27661 1.29225 Alpha virt. eigenvalues -- 1.30128 1.31269 1.31617 1.34061 1.38582 Alpha virt. eigenvalues -- 1.38827 1.39739 1.39987 1.41730 1.45648 Alpha virt. eigenvalues -- 1.47291 1.48593 1.49192 1.50213 1.52305 Alpha virt. eigenvalues -- 1.58036 1.66667 1.67342 1.69591 1.70835 Alpha virt. eigenvalues -- 1.72947 1.76222 1.79976 1.81839 1.83316 Alpha virt. eigenvalues -- 1.84368 1.85655 1.86263 1.88361 1.89908 Alpha virt. eigenvalues -- 1.92615 1.94792 1.96191 1.99048 2.01837 Alpha virt. eigenvalues -- 2.04249 2.07628 2.09482 2.13573 2.14780 Alpha virt. eigenvalues -- 2.16214 2.17703 2.21154 2.22247 2.23726 Alpha virt. eigenvalues -- 2.25267 2.26085 2.26553 2.28177 2.30227 Alpha virt. eigenvalues -- 2.32150 2.33110 2.35943 2.36295 2.38027 Alpha virt. eigenvalues -- 2.40433 2.41761 2.44587 2.45009 2.46859 Alpha virt. eigenvalues -- 2.52297 2.55886 2.56912 2.61380 2.64135 Alpha virt. eigenvalues -- 2.72554 2.74233 2.74754 2.77047 2.78325 Alpha virt. eigenvalues -- 2.80617 2.81584 2.82754 2.83692 2.85125 Alpha virt. eigenvalues -- 2.86595 2.89575 2.91910 2.99952 3.02734 Alpha virt. eigenvalues -- 3.11914 3.20033 3.22021 3.23102 3.25849 Alpha virt. eigenvalues -- 3.27567 3.28643 3.32036 3.34352 3.38646 Alpha virt. eigenvalues -- 3.38794 3.41058 3.44235 3.44993 3.45804 Alpha virt. eigenvalues -- 3.49127 3.51542 3.53058 3.55050 3.55884 Alpha virt. eigenvalues -- 3.56958 3.59742 3.61099 3.62659 3.63857 Alpha virt. eigenvalues -- 3.64861 3.66587 3.68755 3.74328 3.75825 Alpha virt. eigenvalues -- 3.79382 3.81482 3.86318 3.89895 3.92665 Alpha virt. eigenvalues -- 4.18932 4.19568 4.21231 4.22331 4.23788 Alpha virt. eigenvalues -- 4.28027 4.31340 4.39739 4.41844 4.42507 Alpha virt. eigenvalues -- 4.46339 5.98015 6.39849 6.43017 6.48872 Alpha virt. eigenvalues -- 9.10151 9.10415 9.22904 9.28032 9.46737 Alpha virt. eigenvalues -- 11.54144 11.68305 11.73869 23.85030 23.89968 Alpha virt. eigenvalues -- 23.96749 23.99220 24.01659 24.05298 66.89884 Alpha virt. eigenvalues -- 141.47710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564547 0.298168 0.093130 -0.119551 0.139272 -0.027212 2 Si 0.298168 11.495700 0.259180 -0.067384 -0.130126 -0.003144 3 C 0.093130 0.259180 5.709050 0.046127 -0.023289 0.011697 4 C -0.119551 -0.067384 0.046127 5.392848 0.110345 -0.037378 5 C 0.139272 -0.130126 -0.023289 0.110345 5.463548 0.412170 6 H -0.027212 -0.003144 0.011697 -0.037378 0.412170 0.606379 7 H -0.058485 0.025290 -0.015515 -0.033033 0.417876 -0.039864 8 H -0.000839 0.023565 -0.075564 0.468055 -0.075915 -0.008187 9 H 0.013400 0.002215 -0.018080 0.386715 -0.027554 -0.000990 10 H -0.010155 -0.016429 0.393152 -0.040510 0.015479 -0.000182 11 H -0.005345 -0.023984 0.394607 -0.028668 0.016459 -0.000179 12 F 0.034430 0.308760 0.027463 -0.020995 -0.021124 -0.000085 13 C -0.042314 0.287382 -0.028361 0.030267 -0.034255 -0.001340 14 C -0.020201 -0.043271 -0.017087 0.021264 0.033795 0.000581 15 H -0.002658 0.006572 -0.002743 -0.001621 -0.000475 0.000026 16 H 0.001412 -0.002513 0.000423 0.001064 -0.000647 -0.000002 17 H -0.002194 0.006539 0.000683 -0.004404 0.000651 0.000003 18 H -0.008889 -0.022771 -0.000495 -0.000557 0.000988 -0.000000 19 H 0.001363 -0.008332 -0.013341 -0.000708 -0.000788 0.000010 20 H 0.391147 -0.045768 -0.003224 0.014669 0.005567 -0.001841 21 H 0.397653 0.019518 -0.016213 0.021230 -0.085754 -0.011244 7 8 9 10 11 12 1 C -0.058485 -0.000839 0.013400 -0.010155 -0.005345 0.034430 2 Si 0.025290 0.023565 0.002215 -0.016429 -0.023984 0.308760 3 C -0.015515 -0.075564 -0.018080 0.393152 0.394607 0.027463 4 C -0.033033 0.468055 0.386715 -0.040510 -0.028668 -0.020995 5 C 0.417876 -0.075915 -0.027554 0.015479 0.016459 -0.021124 6 H -0.039864 -0.008187 -0.000990 -0.000182 -0.000179 -0.000085 7 H 0.592594 0.007953 -0.008208 0.000923 -0.000210 -0.000993 8 H 0.007953 0.600085 -0.039827 0.007416 -0.010794 -0.000140 9 H -0.008208 -0.039827 0.604941 -0.011758 -0.000569 -0.000025 10 H 0.000923 0.007416 -0.011758 0.561604 -0.030237 -0.002423 11 H -0.000210 -0.010794 -0.000569 -0.030237 0.572190 0.000750 12 F -0.000993 -0.000140 -0.000025 -0.002423 0.000750 9.230717 13 C -0.000007 -0.001006 -0.000654 -0.003066 0.007376 -0.063548 14 C -0.000445 -0.000192 -0.000063 0.003412 -0.006277 0.014832 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000120 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000150 0.000031 0.000001 0.000870 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000057 -0.000390 19 H 0.000005 0.000039 -0.000004 0.000088 0.000718 0.000978 20 H -0.009006 -0.000133 -0.000195 -0.000027 0.000029 -0.001238 21 H 0.007831 0.000603 -0.000095 -0.000171 -0.000106 0.000804 13 14 15 16 17 18 1 C -0.042314 -0.020201 -0.002658 0.001412 -0.002194 -0.008889 2 Si 0.287382 -0.043271 0.006572 -0.002513 0.006539 -0.022771 3 C -0.028361 -0.017087 -0.002743 0.000423 0.000683 -0.000495 4 C 0.030267 0.021264 -0.001621 0.001064 -0.004404 -0.000557 5 C -0.034255 0.033795 -0.000475 -0.000647 0.000651 0.000988 6 H -0.001340 0.000581 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000007 -0.000445 0.000005 0.000000 0.000006 0.000010 8 H -0.001006 -0.000192 -0.000041 -0.000010 0.000150 0.000008 9 H -0.000654 -0.000063 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003066 0.003412 -0.000029 0.000002 0.000001 -0.000051 11 H 0.007376 -0.006277 0.000120 -0.000101 0.000870 -0.000057 12 F -0.063548 0.014832 -0.000052 -0.000153 -0.000047 -0.000390 13 C 5.910101 -0.212467 -0.055847 -0.007773 -0.064159 0.407830 14 C -0.212467 5.460869 0.426237 0.384283 0.430890 -0.037455 15 H -0.055847 0.426237 0.574936 -0.031123 -0.034860 -0.005490 16 H -0.007773 0.384283 -0.031123 0.579953 -0.031146 -0.007496 17 H -0.064159 0.430890 -0.034860 -0.031146 0.573863 0.007668 18 H 0.407830 -0.037455 -0.005490 -0.007496 0.007668 0.572268 19 H 0.393986 -0.035928 0.007523 -0.008109 -0.004776 -0.031814 20 H -0.000874 0.004164 -0.000066 -0.000002 -0.000017 0.000079 21 H 0.006276 -0.009320 0.002322 -0.000077 0.000160 0.000773 19 20 21 1 C 0.001363 0.391147 0.397653 2 Si -0.008332 -0.045768 0.019518 3 C -0.013341 -0.003224 -0.016213 4 C -0.000708 0.014669 0.021230 5 C -0.000788 0.005567 -0.085754 6 H 0.000010 -0.001841 -0.011244 7 H 0.000005 -0.009006 0.007831 8 H 0.000039 -0.000133 0.000603 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000027 -0.000171 11 H 0.000718 0.000029 -0.000106 12 F 0.000978 -0.001238 0.000804 13 C 0.393986 -0.000874 0.006276 14 C -0.035928 0.004164 -0.009320 15 H 0.007523 -0.000066 0.002322 16 H -0.008109 -0.000002 -0.000077 17 H -0.004776 -0.000017 0.000160 18 H -0.031814 0.000079 0.000773 19 H 0.571101 -0.000090 -0.000057 20 H -0.000090 0.559415 -0.031365 21 H -0.000057 -0.031365 0.581118 Mulliken charges: 1 1 C -0.636680 2 Si 1.630834 3 C -0.721601 4 C -0.137776 5 C -0.216225 6 H 0.100782 7 H 0.113272 8 H 0.104774 9 H 0.100713 10 H 0.132963 11 H 0.113407 12 F -0.507521 13 C -0.527548 14 C -0.397619 15 H 0.117267 16 H 0.122013 17 H 0.120089 18 H 0.125832 19 H 0.128135 20 H 0.118776 21 H 0.116113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401792 2 Si 1.630834 3 C -0.475230 4 C 0.067711 5 C -0.002171 12 F -0.507521 13 C -0.273581 14 C -0.038250 APT charges: 1 1 C -0.291957 2 Si 1.590092 3 C -0.291425 4 C 0.116152 5 C 0.116973 6 H -0.057605 7 H -0.039667 8 H -0.043221 9 H -0.054016 10 H -0.016596 11 H -0.002376 12 F -0.713638 13 C -0.273411 14 C 0.085286 15 H -0.013479 16 H -0.033380 17 H -0.015520 18 H -0.021244 19 H -0.022648 20 H -0.010039 21 H -0.008281 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310277 2 Si 1.590092 3 C -0.310397 4 C 0.018915 5 C 0.019701 12 F -0.713638 13 C -0.317303 14 C 0.022907 Electronic spatial extent (au): = 1261.1437 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1620 Y= -1.8904 Z= 0.2270 Tot= 1.9109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2501 YY= -63.3045 ZZ= -57.1563 XY= 0.9005 XZ= -0.1892 YZ= 0.5765 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6535 YY= -4.4008 ZZ= 1.7473 XY= 0.9005 XZ= -0.1892 YZ= 0.5765 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5950 YYY= 2.5829 ZZZ= -1.9138 XYY= 1.7680 XXY= 7.1224 XXZ= -1.5715 XZZ= -2.3512 YZZ= 6.5574 YYZ= 1.9623 XYZ= -0.9813 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4468 YYYY= -476.9876 ZZZZ= -332.9364 XXXY= -3.2197 XXXZ= -3.2287 YYYX= -1.4273 YYYZ= 0.1832 ZZZX= 0.9419 ZZZY= -3.3526 XXYY= -232.5045 XXZZ= -211.0442 YYZZ= -123.7778 XXYZ= -2.4939 YYXZ= 1.1894 ZZXY= -1.3024 N-N= 4.865973644565D+02 E-N=-2.449502559567D+03 KE= 6.240435246802D+02 Exact polarizability: 102.766 -1.180 85.416 0.161 0.936 86.842 Approx polarizability: 131.166 -1.753 123.862 -0.061 -0.115 123.998 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 -0.000322598 -0.001447368 -0.000938443 2 14 0.000059241 -0.000004547 -0.000065455 3 6 0.001886066 0.002392819 0.001131857 4 6 0.000391949 0.000427536 -0.000244201 5 6 -0.000073748 -0.000019157 -0.000039284 6 1 0.000030065 -0.000033089 0.000035634 7 1 0.000025754 0.000040166 -0.000013600 8 1 -0.000179223 -0.000444015 0.000105175 9 1 -0.000223521 0.000046182 0.000147650 10 1 -0.000549603 -0.000873268 0.000696854 11 1 -0.001364147 -0.001548669 -0.001794838 12 9 -0.000003958 0.000005385 0.000015740 13 6 -0.000104526 -0.000103854 -0.001785580 14 6 -0.001125438 -0.000177334 -0.005720865 15 1 0.001741118 -0.001540883 0.003428143 16 1 0.000667939 0.000122523 -0.000149508 17 1 -0.001280574 0.001600643 0.002445982 18 1 -0.000465980 0.000532812 0.000838281 19 1 0.000557950 -0.000432231 0.000969647 20 1 0.000208587 0.001195416 0.001125988 21 1 0.000124649 0.000260933 -0.000189177 ------------------------------------------------------------------- Cartesian Forces: Max 0.005720865 RMS 0.001221309 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 486.5615154582 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000014 -0.000019 0.000145 Rot= 1.000000 0.000036 -0.000032 0.000002 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) = -626.034399483 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 0.62783299D+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= 6.63D+01 1.74D+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= 4.46D+00 2.55D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.18D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.74D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.99D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.73 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 -- -66.10966 -24.64784 -10.17179 -10.17089 -10.17076 Alpha occ. eigenvalues -- -10.16098 -10.15296 -10.15280 -5.27962 -3.64042 Alpha occ. eigenvalues -- -3.63690 -3.63622 -1.16477 -0.80771 -0.76292 Alpha occ. eigenvalues -- -0.71186 -0.65116 -0.62391 -0.56999 -0.51299 Alpha occ. eigenvalues -- -0.47212 -0.46848 -0.45071 -0.43884 -0.43127 Alpha occ. eigenvalues -- -0.42218 -0.41150 -0.37849 -0.37624 -0.36806 Alpha occ. eigenvalues -- -0.35913 -0.35467 -0.34029 -0.33041 -0.28900 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00845 0.00790 0.01414 0.01739 0.02553 Alpha virt. eigenvalues -- 0.03854 0.04260 0.04939 0.05351 0.05670 Alpha virt. eigenvalues -- 0.06872 0.07177 0.07505 0.08869 0.09004 Alpha virt. eigenvalues -- 0.09893 0.10222 0.10437 0.10891 0.12177 Alpha virt. eigenvalues -- 0.12251 0.12923 0.13109 0.13625 0.14207 Alpha virt. eigenvalues -- 0.14382 0.14936 0.15259 0.16142 0.17429 Alpha virt. eigenvalues -- 0.17573 0.18218 0.19574 0.20322 0.20783 Alpha virt. eigenvalues -- 0.21167 0.21924 0.22967 0.23758 0.24730 Alpha virt. eigenvalues -- 0.25456 0.26350 0.27774 0.28753 0.29162 Alpha virt. eigenvalues -- 0.29828 0.30377 0.31738 0.33194 0.34109 Alpha virt. eigenvalues -- 0.34232 0.34824 0.35661 0.36661 0.38191 Alpha virt. eigenvalues -- 0.38789 0.39365 0.41744 0.42015 0.43342 Alpha virt. eigenvalues -- 0.44547 0.46479 0.46946 0.47236 0.48664 Alpha virt. eigenvalues -- 0.52132 0.53051 0.53805 0.54475 0.55803 Alpha virt. eigenvalues -- 0.56742 0.57621 0.59138 0.60157 0.61153 Alpha virt. eigenvalues -- 0.62006 0.62495 0.63737 0.64030 0.65526 Alpha virt. eigenvalues -- 0.66381 0.67352 0.67755 0.70167 0.71165 Alpha virt. eigenvalues -- 0.71524 0.72965 0.73663 0.74226 0.74953 Alpha virt. eigenvalues -- 0.75076 0.75287 0.77347 0.78804 0.81024 Alpha virt. eigenvalues -- 0.82276 0.84582 0.87335 0.89110 0.90704 Alpha virt. eigenvalues -- 0.91410 0.93592 0.95335 0.96961 1.01115 Alpha virt. eigenvalues -- 1.02387 1.04564 1.05729 1.07059 1.09973 Alpha virt. eigenvalues -- 1.12121 1.14543 1.17277 1.18968 1.20856 Alpha virt. eigenvalues -- 1.23252 1.23722 1.25499 1.27688 1.29230 Alpha virt. eigenvalues -- 1.30083 1.31247 1.31620 1.34045 1.38587 Alpha virt. eigenvalues -- 1.38841 1.39742 1.39984 1.41710 1.45631 Alpha virt. eigenvalues -- 1.47318 1.48563 1.49187 1.50184 1.52300 Alpha virt. eigenvalues -- 1.58024 1.66654 1.67291 1.69441 1.70874 Alpha virt. eigenvalues -- 1.72849 1.76201 1.79900 1.81846 1.83347 Alpha virt. eigenvalues -- 1.84435 1.85621 1.86213 1.88248 1.89815 Alpha virt. eigenvalues -- 1.92636 1.94708 1.96220 1.98973 2.01711 Alpha virt. eigenvalues -- 2.04180 2.07648 2.09432 2.13559 2.14733 Alpha virt. eigenvalues -- 2.16227 2.17645 2.21115 2.22161 2.23595 Alpha virt. eigenvalues -- 2.25153 2.26006 2.26517 2.28073 2.30172 Alpha virt. eigenvalues -- 2.32138 2.32954 2.35754 2.36130 2.37908 Alpha virt. eigenvalues -- 2.40286 2.41705 2.44450 2.44877 2.47071 Alpha virt. eigenvalues -- 2.52210 2.55760 2.56797 2.61336 2.64105 Alpha virt. eigenvalues -- 2.72535 2.74231 2.74768 2.77003 2.78301 Alpha virt. eigenvalues -- 2.80588 2.81588 2.82781 2.83639 2.85127 Alpha virt. eigenvalues -- 2.86557 2.89697 2.91901 2.99944 3.02759 Alpha virt. eigenvalues -- 3.11909 3.19957 3.21946 3.23080 3.25837 Alpha virt. eigenvalues -- 3.27579 3.28619 3.31996 3.34402 3.38576 Alpha virt. eigenvalues -- 3.38865 3.41027 3.44289 3.45052 3.45812 Alpha virt. eigenvalues -- 3.49124 3.51555 3.53066 3.55010 3.55882 Alpha virt. eigenvalues -- 3.56943 3.59728 3.61050 3.62676 3.63830 Alpha virt. eigenvalues -- 3.64858 3.66615 3.68752 3.74388 3.75871 Alpha virt. eigenvalues -- 3.79472 3.81488 3.86282 3.89758 3.92595 Alpha virt. eigenvalues -- 4.18769 4.19402 4.20897 4.22586 4.23617 Alpha virt. eigenvalues -- 4.27750 4.31278 4.39598 4.41801 4.42385 Alpha virt. eigenvalues -- 4.46251 5.98011 6.39844 6.43015 6.48869 Alpha virt. eigenvalues -- 9.10147 9.10413 9.22899 9.28031 9.46731 Alpha virt. eigenvalues -- 11.54148 11.68302 11.73869 23.84869 23.89966 Alpha virt. eigenvalues -- 23.96596 23.98998 24.01627 24.05017 66.89880 Alpha virt. eigenvalues -- 141.47703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566949 0.297899 0.093029 -0.119704 0.139144 -0.027220 2 Si 0.297899 11.496926 0.258144 -0.067092 -0.130601 -0.003155 3 C 0.093029 0.258144 5.711320 0.046517 -0.023526 0.011772 4 C -0.119704 -0.067092 0.046517 5.393209 0.109685 -0.037399 5 C 0.139144 -0.130601 -0.023526 0.109685 5.465416 0.412110 6 H -0.027220 -0.003155 0.011772 -0.037399 0.412110 0.606336 7 H -0.058403 0.025330 -0.015590 -0.032831 0.417560 -0.039849 8 H -0.000716 0.023664 -0.076095 0.468767 -0.076379 -0.008181 9 H 0.013346 0.002181 -0.017918 0.386499 -0.027365 -0.000991 10 H -0.010096 -0.015958 0.392181 -0.039588 0.015166 -0.000184 11 H -0.005481 -0.024551 0.395127 -0.030058 0.016930 -0.000181 12 F 0.034468 0.308669 0.027478 -0.021002 -0.021059 -0.000085 13 C -0.043242 0.287405 -0.027045 0.029675 -0.033954 -0.001347 14 C -0.019895 -0.043566 -0.017921 0.021801 0.033633 0.000586 15 H -0.002809 0.006838 -0.002659 -0.001732 -0.000385 0.000027 16 H 0.001402 -0.002553 0.000442 0.001051 -0.000638 -0.000002 17 H -0.002113 0.006390 0.000410 -0.004163 0.000548 0.000003 18 H -0.008962 -0.022852 -0.000629 -0.000490 0.000953 -0.000000 19 H 0.001405 -0.008198 -0.013199 -0.000762 -0.000761 0.000011 20 H 0.390788 -0.046296 -0.003138 0.014631 0.005587 -0.001849 21 H 0.397526 0.019575 -0.016305 0.021443 -0.085892 -0.011231 7 8 9 10 11 12 1 C -0.058403 -0.000716 0.013346 -0.010096 -0.005481 0.034468 2 Si 0.025330 0.023664 0.002181 -0.015958 -0.024551 0.308669 3 C -0.015590 -0.076095 -0.017918 0.392181 0.395127 0.027478 4 C -0.032831 0.468767 0.386499 -0.039588 -0.030058 -0.021002 5 C 0.417560 -0.076379 -0.027365 0.015166 0.016930 -0.021059 6 H -0.039849 -0.008181 -0.000991 -0.000184 -0.000181 -0.000085 7 H 0.592631 0.007947 -0.008211 0.000921 -0.000213 -0.000996 8 H 0.007947 0.600042 -0.039808 0.007411 -0.010791 -0.000141 9 H -0.008211 -0.039808 0.604826 -0.011745 -0.000575 -0.000025 10 H 0.000921 0.007411 -0.011745 0.561198 -0.030069 -0.002447 11 H -0.000213 -0.010791 -0.000575 -0.030069 0.572786 0.000775 12 F -0.000996 -0.000141 -0.000025 -0.002447 0.000775 9.230741 13 C 0.000011 -0.000962 -0.000666 -0.002977 0.007296 -0.063576 14 C -0.000454 -0.000229 -0.000052 0.003379 -0.006312 0.014832 15 H 0.000005 -0.000039 -0.000002 -0.000030 0.000117 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000140 0.000030 -0.000001 0.000884 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000053 -0.000404 19 H 0.000005 0.000038 -0.000004 0.000087 0.000711 0.000996 20 H -0.009027 -0.000134 -0.000196 -0.000028 0.000028 -0.001205 21 H 0.007829 0.000591 -0.000095 -0.000173 -0.000106 0.000799 13 14 15 16 17 18 1 C -0.043242 -0.019895 -0.002809 0.001402 -0.002113 -0.008962 2 Si 0.287405 -0.043566 0.006838 -0.002553 0.006390 -0.022852 3 C -0.027045 -0.017921 -0.002659 0.000442 0.000410 -0.000629 4 C 0.029675 0.021801 -0.001732 0.001051 -0.004163 -0.000490 5 C -0.033954 0.033633 -0.000385 -0.000638 0.000548 0.000953 6 H -0.001347 0.000586 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000011 -0.000454 0.000005 0.000000 0.000007 0.000010 8 H -0.000962 -0.000229 -0.000039 -0.000009 0.000140 0.000008 9 H -0.000666 -0.000052 -0.000002 -0.000001 0.000030 0.000008 10 H -0.002977 0.003379 -0.000030 0.000002 -0.000001 -0.000051 11 H 0.007296 -0.006312 0.000117 -0.000100 0.000884 -0.000053 12 F -0.063576 0.014832 -0.000052 -0.000153 -0.000047 -0.000404 13 C 5.911389 -0.213484 -0.058022 -0.007383 -0.062362 0.408544 14 C -0.213484 5.462245 0.427218 0.384107 0.429994 -0.038067 15 H -0.058022 0.427218 0.576119 -0.030930 -0.034833 -0.005465 16 H -0.007383 0.384107 -0.030930 0.579771 -0.031393 -0.007522 17 H -0.062362 0.429994 -0.034833 -0.031393 0.572983 0.007677 18 H 0.408544 -0.038067 -0.005465 -0.007522 0.007677 0.572401 19 H 0.393033 -0.035113 0.007515 -0.008089 -0.004803 -0.031824 20 H -0.000918 0.004186 -0.000062 -0.000002 -0.000017 0.000080 21 H 0.006433 -0.009360 0.002353 -0.000078 0.000163 0.000773 19 20 21 1 C 0.001405 0.390788 0.397526 2 Si -0.008198 -0.046296 0.019575 3 C -0.013199 -0.003138 -0.016305 4 C -0.000762 0.014631 0.021443 5 C -0.000761 0.005587 -0.085892 6 H 0.000011 -0.001849 -0.011231 7 H 0.000005 -0.009027 0.007829 8 H 0.000038 -0.000134 0.000591 9 H -0.000004 -0.000196 -0.000095 10 H 0.000087 -0.000028 -0.000173 11 H 0.000711 0.000028 -0.000106 12 F 0.000996 -0.001205 0.000799 13 C 0.393033 -0.000918 0.006433 14 C -0.035113 0.004186 -0.009360 15 H 0.007515 -0.000062 0.002353 16 H -0.008089 -0.000002 -0.000078 17 H -0.004803 -0.000017 0.000163 18 H -0.031824 0.000080 0.000773 19 H 0.570998 -0.000091 -0.000059 20 H -0.000091 0.559744 -0.031238 21 H -0.000059 -0.031238 0.580731 Mulliken charges: 1 1 C -0.637315 2 Si 1.631802 3 C -0.722395 4 C -0.138459 5 C -0.216170 6 H 0.100830 7 H 0.113317 8 H 0.104876 9 H 0.100763 10 H 0.133002 11 H 0.113838 12 F -0.507566 13 C -0.527849 14 C -0.397526 15 H 0.116827 16 H 0.122077 17 H 0.120502 18 H 0.125866 19 H 0.128101 20 H 0.119156 21 H 0.116321 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401837 2 Si 1.631802 3 C -0.475555 4 C 0.067180 5 C -0.002023 12 F -0.507566 13 C -0.273881 14 C -0.038120 APT charges: 1 1 C -0.290904 2 Si 1.589995 3 C -0.289981 4 C 0.115847 5 C 0.116719 6 H -0.057690 7 H -0.039628 8 H -0.043311 9 H -0.053902 10 H -0.016052 11 H -0.004261 12 F -0.713600 13 C -0.273317 14 C 0.085147 15 H -0.015389 16 H -0.032888 17 H -0.013929 18 H -0.021602 19 H -0.022203 20 H -0.011051 21 H -0.007997 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309953 2 Si 1.589995 3 C -0.310294 4 C 0.018634 5 C 0.019401 12 F -0.713600 13 C -0.317123 14 C 0.022941 Electronic spatial extent (au): = 1261.2228 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1611 Y= -1.8891 Z= 0.2123 Tot= 1.9078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2338 YY= -63.3105 ZZ= -57.1804 XY= 0.9066 XZ= -0.1567 YZ= 0.5902 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6744 YY= -4.4022 ZZ= 1.7278 XY= 0.9066 XZ= -0.1567 YZ= 0.5902 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6291 YYY= 2.5987 ZZZ= -1.9923 XYY= 1.7482 XXY= 7.0946 XXZ= -1.7064 XZZ= -2.3407 YZZ= 6.5774 YYZ= 1.8940 XYZ= -1.0509 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0369 YYYY= -477.0692 ZZZZ= -333.3972 XXXY= -3.1266 XXXZ= -2.9500 YYYX= -1.3658 YYYZ= 0.2934 ZZZX= 1.0488 ZZZY= -3.3424 XXYY= -232.4228 XXZZ= -211.1081 YYZZ= -123.8641 XXYZ= -2.3252 YYXZ= 1.3435 ZZXY= -1.3073 N-N= 4.865615154582D+02 E-N=-2.449421552680D+03 KE= 6.240318360413D+02 Exact polarizability: 102.734 -1.179 85.464 0.262 0.975 87.001 Approx polarizability: 131.160 -1.732 123.948 0.151 -0.068 124.213 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 0.000320435 0.001427436 0.000921387 2 14 -0.000058979 0.000004533 0.000067122 3 6 -0.001857848 -0.002362906 -0.001075817 4 6 -0.000392246 -0.000424036 0.000242420 5 6 0.000073568 0.000018032 0.000039185 6 1 -0.000029985 0.000030422 -0.000036852 7 1 -0.000025606 -0.000041070 0.000015350 8 1 0.000178245 0.000442705 -0.000108007 9 1 0.000223956 -0.000044098 -0.000149808 10 1 0.000555689 0.000887741 -0.000704388 11 1 0.001329939 0.001514938 0.001748314 12 9 0.000004064 -0.000005023 -0.000010777 13 6 0.000116319 0.000091382 0.001789685 14 6 0.001020809 0.000295317 0.005662648 15 1 -0.001674968 0.001476973 -0.003302870 16 1 -0.000671462 -0.000123702 0.000149195 17 1 0.001322078 -0.001651610 -0.002522787 18 1 0.000461109 -0.000529016 -0.000827950 19 1 -0.000564523 0.000438846 -0.000978608 20 1 -0.000205543 -0.001181459 -0.001106560 21 1 -0.000125053 -0.000265405 0.000189115 ------------------------------------------------------------------- Cartesian Forces: Max 0.005662648 RMS 0.001206451 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 486.5621608014 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000078 -0.000111 -0.000111 Rot= 1.000000 0.000004 0.000007 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) = -626.034399710 A.U. after 8 cycles NFock= 8 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 0.62753574D+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= 6.63D+01 1.73D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.82D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 4.99D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 5.48D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.73 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 -- -66.10966 -24.64786 -10.17182 -10.17089 -10.17072 Alpha occ. eigenvalues -- -10.16099 -10.15297 -10.15282 -5.27962 -3.64043 Alpha occ. eigenvalues -- -3.63690 -3.63623 -1.16479 -0.80772 -0.76291 Alpha occ. eigenvalues -- -0.71186 -0.65116 -0.62391 -0.57001 -0.51297 Alpha occ. eigenvalues -- -0.47228 -0.46832 -0.45086 -0.43868 -0.43122 Alpha occ. eigenvalues -- -0.42218 -0.41161 -0.37846 -0.37623 -0.36809 Alpha occ. eigenvalues -- -0.35918 -0.35467 -0.34026 -0.33042 -0.28899 Alpha occ. eigenvalues -- -0.28350 Alpha virt. eigenvalues -- -0.00844 0.00790 0.01411 0.01741 0.02549 Alpha virt. eigenvalues -- 0.03854 0.04263 0.04939 0.05361 0.05665 Alpha virt. eigenvalues -- 0.06874 0.07173 0.07507 0.08874 0.09004 Alpha virt. eigenvalues -- 0.09890 0.10215 0.10447 0.10886 0.12173 Alpha virt. eigenvalues -- 0.12247 0.12926 0.13103 0.13625 0.14211 Alpha virt. eigenvalues -- 0.14389 0.14939 0.15248 0.16138 0.17423 Alpha virt. eigenvalues -- 0.17597 0.18209 0.19579 0.20334 0.20775 Alpha virt. eigenvalues -- 0.21166 0.21915 0.22960 0.23769 0.24723 Alpha virt. eigenvalues -- 0.25450 0.26348 0.27774 0.28764 0.29170 Alpha virt. eigenvalues -- 0.29828 0.30368 0.31734 0.33207 0.34115 Alpha virt. eigenvalues -- 0.34241 0.34800 0.35673 0.36659 0.38204 Alpha virt. eigenvalues -- 0.38768 0.39362 0.41738 0.42025 0.43332 Alpha virt. eigenvalues -- 0.44546 0.46488 0.46940 0.47242 0.48664 Alpha virt. eigenvalues -- 0.52139 0.53040 0.53794 0.54479 0.55794 Alpha virt. eigenvalues -- 0.56735 0.57614 0.59128 0.60154 0.61166 Alpha virt. eigenvalues -- 0.62007 0.62483 0.63760 0.64055 0.65545 Alpha virt. eigenvalues -- 0.66379 0.67326 0.67763 0.70150 0.71159 Alpha virt. eigenvalues -- 0.71535 0.72959 0.73675 0.74211 0.74949 Alpha virt. eigenvalues -- 0.75082 0.75295 0.77356 0.78789 0.81029 Alpha virt. eigenvalues -- 0.82271 0.84574 0.87351 0.89129 0.90706 Alpha virt. eigenvalues -- 0.91394 0.93588 0.95348 0.96962 1.01116 Alpha virt. eigenvalues -- 1.02388 1.04580 1.05703 1.07063 1.09979 Alpha virt. eigenvalues -- 1.12110 1.14548 1.17277 1.18953 1.20858 Alpha virt. eigenvalues -- 1.23246 1.23717 1.25522 1.27674 1.29224 Alpha virt. eigenvalues -- 1.30071 1.31255 1.31619 1.34041 1.38586 Alpha virt. eigenvalues -- 1.38843 1.39750 1.39972 1.41712 1.45643 Alpha virt. eigenvalues -- 1.47300 1.48572 1.49183 1.50179 1.52298 Alpha virt. eigenvalues -- 1.58031 1.66658 1.67303 1.69425 1.70807 Alpha virt. eigenvalues -- 1.72906 1.76196 1.79904 1.81852 1.83351 Alpha virt. eigenvalues -- 1.84419 1.85654 1.86197 1.88240 1.89803 Alpha virt. eigenvalues -- 1.92628 1.94758 1.96203 1.98890 2.01764 Alpha virt. eigenvalues -- 2.04185 2.07637 2.09445 2.13531 2.14768 Alpha virt. eigenvalues -- 2.16196 2.17679 2.21146 2.22160 2.23559 Alpha virt. eigenvalues -- 2.25125 2.25995 2.26531 2.28081 2.30182 Alpha virt. eigenvalues -- 2.32123 2.32934 2.35799 2.36121 2.37907 Alpha virt. eigenvalues -- 2.40306 2.41671 2.44483 2.44976 2.46877 Alpha virt. eigenvalues -- 2.52217 2.55753 2.56821 2.61370 2.64128 Alpha virt. eigenvalues -- 2.72545 2.74188 2.74766 2.76999 2.78306 Alpha virt. eigenvalues -- 2.80607 2.81591 2.82776 2.83672 2.85115 Alpha virt. eigenvalues -- 2.86546 2.89696 2.91913 2.99931 3.02768 Alpha virt. eigenvalues -- 3.11911 3.19903 3.21888 3.23091 3.25818 Alpha virt. eigenvalues -- 3.27609 3.28645 3.32047 3.34413 3.38620 Alpha virt. eigenvalues -- 3.38822 3.41064 3.44267 3.45040 3.45805 Alpha virt. eigenvalues -- 3.49108 3.51552 3.53059 3.55010 3.55882 Alpha virt. eigenvalues -- 3.56965 3.59733 3.61046 3.62676 3.63813 Alpha virt. eigenvalues -- 3.64858 3.66611 3.68761 3.74406 3.75855 Alpha virt. eigenvalues -- 3.79475 3.81483 3.86298 3.89739 3.92573 Alpha virt. eigenvalues -- 4.18741 4.19496 4.21083 4.22461 4.23509 Alpha virt. eigenvalues -- 4.27759 4.31270 4.39610 4.41817 4.42365 Alpha virt. eigenvalues -- 4.46247 5.98011 6.39841 6.43012 6.48868 Alpha virt. eigenvalues -- 9.10146 9.10410 9.22898 9.28029 9.46729 Alpha virt. eigenvalues -- 11.54147 11.68301 11.73870 23.84869 23.89959 Alpha virt. eigenvalues -- 23.96570 23.99015 24.01632 24.05020 66.89877 Alpha virt. eigenvalues -- 141.47703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565791 0.298027 0.092924 -0.119684 0.139242 -0.027246 2 Si 0.298027 11.496893 0.257466 -0.066608 -0.130703 -0.003174 3 C 0.092924 0.257466 5.712795 0.046403 -0.023212 0.011790 4 C -0.119684 -0.066608 0.046403 5.393282 0.109449 -0.037413 5 C 0.139242 -0.130703 -0.023212 0.109449 5.465132 0.412151 6 H -0.027246 -0.003174 0.011790 -0.037413 0.412151 0.606346 7 H -0.058315 0.025283 -0.015584 -0.032754 0.417488 -0.039851 8 H -0.000725 0.023746 -0.076357 0.469087 -0.076538 -0.008181 9 H 0.013331 0.002170 -0.017856 0.386466 -0.027349 -0.000992 10 H -0.010135 -0.015737 0.391750 -0.039294 0.015173 -0.000185 11 H -0.005483 -0.024832 0.395393 -0.030537 0.016999 -0.000182 12 F 0.034480 0.308550 0.027514 -0.021017 -0.021026 -0.000085 13 C -0.043200 0.287461 -0.027099 0.029753 -0.033948 -0.001344 14 C -0.019879 -0.043342 -0.017631 0.021503 0.033641 0.000585 15 H -0.002691 0.006586 -0.002719 -0.001639 -0.000449 0.000026 16 H 0.001400 -0.002524 0.000426 0.001059 -0.000640 -0.000002 17 H -0.002182 0.006576 0.000606 -0.004366 0.000629 0.000003 18 H -0.008914 -0.022713 -0.000582 -0.000533 0.000977 -0.000000 19 H 0.001395 -0.008364 -0.013307 -0.000703 -0.000789 0.000010 20 H 0.390956 -0.046049 -0.003175 0.014651 0.005555 -0.001845 21 H 0.397656 0.019493 -0.016296 0.021354 -0.085823 -0.011236 7 8 9 10 11 12 1 C -0.058315 -0.000725 0.013331 -0.010135 -0.005483 0.034480 2 Si 0.025283 0.023746 0.002170 -0.015737 -0.024832 0.308550 3 C -0.015584 -0.076357 -0.017856 0.391750 0.395393 0.027514 4 C -0.032754 0.469087 0.386466 -0.039294 -0.030537 -0.021017 5 C 0.417488 -0.076538 -0.027349 0.015173 0.016999 -0.021026 6 H -0.039851 -0.008181 -0.000992 -0.000185 -0.000182 -0.000085 7 H 0.592608 0.007947 -0.008209 0.000916 -0.000214 -0.000997 8 H 0.007947 0.600014 -0.039802 0.007412 -0.010797 -0.000142 9 H -0.008209 -0.039802 0.604797 -0.011739 -0.000581 -0.000025 10 H 0.000916 0.007412 -0.011739 0.561103 -0.029997 -0.002463 11 H -0.000214 -0.010797 -0.000581 -0.029997 0.572858 0.000786 12 F -0.000997 -0.000142 -0.000025 -0.002463 0.000786 9.230799 13 C 0.000004 -0.000963 -0.000660 -0.003002 0.007381 -0.063562 14 C -0.000449 -0.000225 -0.000055 0.003409 -0.006412 0.014832 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000148 0.000031 0.000001 0.000886 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000054 -0.000394 19 H 0.000005 0.000038 -0.000004 0.000087 0.000710 0.000984 20 H -0.009019 -0.000133 -0.000195 -0.000028 0.000028 -0.001220 21 H 0.007829 0.000597 -0.000094 -0.000173 -0.000105 0.000799 13 14 15 16 17 18 1 C -0.043200 -0.019879 -0.002691 0.001400 -0.002182 -0.008914 2 Si 0.287461 -0.043342 0.006586 -0.002524 0.006576 -0.022713 3 C -0.027099 -0.017631 -0.002719 0.000426 0.000606 -0.000582 4 C 0.029753 0.021503 -0.001639 0.001059 -0.004366 -0.000533 5 C -0.033948 0.033641 -0.000449 -0.000640 0.000629 0.000977 6 H -0.001344 0.000585 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000004 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000963 -0.000225 -0.000041 -0.000009 0.000148 0.000008 9 H -0.000660 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003002 0.003409 -0.000030 0.000002 0.000001 -0.000050 11 H 0.007381 -0.006412 0.000119 -0.000100 0.000886 -0.000054 12 F -0.063562 0.014832 -0.000052 -0.000153 -0.000047 -0.000394 13 C 5.910934 -0.213241 -0.056365 -0.007513 -0.063932 0.407923 14 C -0.213241 5.461757 0.426464 0.384145 0.430791 -0.037534 15 H -0.056365 0.426464 0.575264 -0.031098 -0.034833 -0.005484 16 H -0.007513 0.384145 -0.031098 0.579873 -0.031213 -0.007504 17 H -0.063932 0.430791 -0.034833 -0.031213 0.573614 0.007668 18 H 0.407923 -0.037534 -0.005484 -0.007504 0.007668 0.572314 19 H 0.393741 -0.035689 0.007522 -0.008106 -0.004780 -0.031825 20 H -0.000872 0.004161 -0.000065 -0.000002 -0.000017 0.000079 21 H 0.006373 -0.009338 0.002328 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001395 0.390956 0.397656 2 Si -0.008364 -0.046049 0.019493 3 C -0.013307 -0.003175 -0.016296 4 C -0.000703 0.014651 0.021354 5 C -0.000789 0.005555 -0.085823 6 H 0.000010 -0.001845 -0.011236 7 H 0.000005 -0.009019 0.007829 8 H 0.000038 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000094 10 H 0.000087 -0.000028 -0.000173 11 H 0.000710 0.000028 -0.000105 12 F 0.000984 -0.001220 0.000799 13 C 0.393741 -0.000872 0.006373 14 C -0.035689 0.004161 -0.009338 15 H 0.007522 -0.000065 0.002328 16 H -0.008106 -0.000002 -0.000077 17 H -0.004780 -0.000017 0.000161 18 H -0.031825 0.000079 0.000773 19 H 0.571089 -0.000091 -0.000058 20 H -0.000091 0.559586 -0.031302 21 H -0.000058 -0.031302 0.580902 Mulliken charges: 1 1 C -0.636746 2 Si 1.631798 3 C -0.723251 4 C -0.138459 5 C -0.215959 6 H 0.100824 7 H 0.113292 8 H 0.104917 9 H 0.100763 10 H 0.132980 11 H 0.114136 12 F -0.507562 13 C -0.527869 14 C -0.397493 15 H 0.117153 16 H 0.122035 17 H 0.120251 18 H 0.125827 19 H 0.128132 20 H 0.118995 21 H 0.116237 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401514 2 Si 1.631798 3 C -0.476135 4 C 0.067221 5 C -0.001843 12 F -0.507562 13 C -0.273910 14 C -0.038054 APT charges: 1 1 C -0.291441 2 Si 1.590124 3 C -0.289271 4 C 0.115935 5 C 0.116563 6 H -0.057756 7 H -0.039553 8 H -0.043361 9 H -0.053831 10 H -0.015791 11 H -0.004970 12 F -0.713798 13 C -0.273246 14 C 0.085119 15 H -0.013941 16 H -0.033058 17 H -0.015196 18 H -0.021227 19 H -0.022544 20 H -0.010587 21 H -0.008171 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310198 2 Si 1.590124 3 C -0.310033 4 C 0.018743 5 C 0.019254 12 F -0.713798 13 C -0.317017 14 C 0.022924 Electronic spatial extent (au): = 1261.2249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1580 Y= -1.8850 Z= 0.2261 Tot= 1.9051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2353 YY= -63.3142 ZZ= -57.1769 XY= 0.9050 XZ= -0.1883 YZ= 0.5704 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6735 YY= -4.4054 ZZ= 1.7319 XY= 0.9050 XZ= -0.1883 YZ= 0.5704 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5779 YYY= 2.6356 ZZZ= -1.8849 XYY= 1.7623 XXY= 7.1205 XXZ= -1.6048 XZZ= -2.3438 YZZ= 6.5845 YYZ= 1.9582 XYZ= -1.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0983 YYYY= -477.1319 ZZZZ= -333.3479 XXXY= -3.1783 XXXZ= -3.2739 YYYX= -1.3910 YYYZ= 0.0901 ZZZX= 0.8983 ZZZY= -3.4792 XXYY= -232.4692 XXZZ= -211.0667 YYZZ= -123.8514 XXYZ= -2.4934 YYXZ= 1.2056 ZZXY= -1.2840 N-N= 4.865621608014D+02 E-N=-2.449422599231D+03 KE= 6.240318002810D+02 Exact polarizability: 102.749 -1.169 85.468 0.280 1.050 86.982 Approx polarizability: 131.181 -1.714 123.957 0.127 0.051 124.188 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 0.000023676 0.000110339 0.000085440 2 14 -0.000101988 -0.000052677 0.000004278 3 6 -0.003428059 -0.004360125 -0.001969226 4 6 -0.000723277 -0.000767747 0.000453124 5 6 -0.000031340 -0.000279695 0.000164323 6 1 -0.000088444 0.000086011 -0.000099041 7 1 0.000127750 0.000201905 -0.000039940 8 1 0.000325758 0.000814895 -0.000195655 9 1 0.000412077 -0.000081401 -0.000275856 10 1 0.001025125 0.001636957 -0.001296371 11 1 0.002450353 0.002798721 0.003232718 12 9 0.000010525 0.000007629 -0.000003521 13 6 0.000000697 -0.000106144 -0.001068843 14 6 0.000168823 -0.000296532 -0.003383224 15 1 0.000895493 -0.000783829 0.001726940 16 1 -0.000185754 -0.000039885 -0.000067132 17 1 -0.000878016 0.001125177 0.001727411 18 1 -0.000296261 0.000344479 0.000545192 19 1 0.000313007 -0.000239599 0.000533500 20 1 -0.000015996 -0.000096031 -0.000086495 21 1 -0.000004150 -0.000022448 0.000012378 ------------------------------------------------------------------- Cartesian Forces: Max 0.004360125 RMS 0.001195751 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 486.5967435717 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000078 0.000111 0.000111 Rot= 1.000000 -0.000004 -0.000007 -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) = -626.034398619 A.U. after 8 cycles NFock= 8 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 0.63198400D+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= 6.63D+01 1.76D+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= 4.45D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.74D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.15D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.39D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.19D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.68 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 -- -66.10963 -24.64779 -10.17165 -10.17083 -10.17077 Alpha occ. eigenvalues -- -10.16101 -10.15274 -10.15213 -5.27959 -3.64039 Alpha occ. eigenvalues -- -3.63686 -3.63619 -1.16472 -0.80768 -0.76293 Alpha occ. eigenvalues -- -0.71213 -0.65135 -0.62397 -0.57006 -0.51317 Alpha occ. eigenvalues -- -0.47203 -0.46889 -0.45084 -0.43871 -0.43142 Alpha occ. eigenvalues -- -0.42214 -0.41145 -0.37841 -0.37628 -0.36815 Alpha occ. eigenvalues -- -0.35924 -0.35477 -0.34050 -0.33046 -0.28892 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00840 0.00791 0.01417 0.01730 0.02569 Alpha virt. eigenvalues -- 0.03857 0.04254 0.04939 0.05361 0.05670 Alpha virt. eigenvalues -- 0.06874 0.07189 0.07510 0.08863 0.09009 Alpha virt. eigenvalues -- 0.09894 0.10229 0.10446 0.10910 0.12190 Alpha virt. eigenvalues -- 0.12252 0.12924 0.13108 0.13634 0.14208 Alpha virt. eigenvalues -- 0.14391 0.14943 0.15262 0.16153 0.17424 Alpha virt. eigenvalues -- 0.17594 0.18222 0.19552 0.20335 0.20780 Alpha virt. eigenvalues -- 0.21199 0.21916 0.22997 0.23763 0.24754 Alpha virt. eigenvalues -- 0.25475 0.26362 0.27782 0.28767 0.29150 Alpha virt. eigenvalues -- 0.29819 0.30387 0.31749 0.33205 0.34113 Alpha virt. eigenvalues -- 0.34236 0.34839 0.35657 0.36660 0.38190 Alpha virt. eigenvalues -- 0.38784 0.39368 0.41726 0.42020 0.43342 Alpha virt. eigenvalues -- 0.44587 0.46483 0.46962 0.47242 0.48659 Alpha virt. eigenvalues -- 0.52098 0.53040 0.53809 0.54468 0.55812 Alpha virt. eigenvalues -- 0.56782 0.57592 0.59144 0.60168 0.61166 Alpha virt. eigenvalues -- 0.62022 0.62504 0.63759 0.64094 0.65543 Alpha virt. eigenvalues -- 0.66363 0.67460 0.67795 0.70229 0.71197 Alpha virt. eigenvalues -- 0.71512 0.72968 0.73718 0.74219 0.74972 Alpha virt. eigenvalues -- 0.75142 0.75313 0.77348 0.78797 0.81012 Alpha virt. eigenvalues -- 0.82262 0.84544 0.87337 0.89120 0.90704 Alpha virt. eigenvalues -- 0.91394 0.93596 0.95345 0.96951 1.01138 Alpha virt. eigenvalues -- 1.02402 1.04570 1.05735 1.07092 1.09986 Alpha virt. eigenvalues -- 1.12129 1.14525 1.17290 1.18965 1.20854 Alpha virt. eigenvalues -- 1.23265 1.23724 1.25495 1.27675 1.29230 Alpha virt. eigenvalues -- 1.30140 1.31262 1.31618 1.34065 1.38583 Alpha virt. eigenvalues -- 1.38825 1.39730 1.39999 1.41728 1.45635 Alpha virt. eigenvalues -- 1.47310 1.48583 1.49196 1.50218 1.52307 Alpha virt. eigenvalues -- 1.58029 1.66664 1.67330 1.69605 1.70904 Alpha virt. eigenvalues -- 1.72891 1.76227 1.79972 1.81833 1.83310 Alpha virt. eigenvalues -- 1.84385 1.85622 1.86273 1.88369 1.89923 Alpha virt. eigenvalues -- 1.92623 1.94743 1.96209 1.99130 2.01785 Alpha virt. eigenvalues -- 2.04245 2.07641 2.09470 2.13605 2.14754 Alpha virt. eigenvalues -- 2.16244 2.17675 2.21124 2.22238 2.23759 Alpha virt. eigenvalues -- 2.25295 2.26105 2.26550 2.28172 2.30212 Alpha virt. eigenvalues -- 2.32153 2.33130 2.35868 2.36346 2.37985 Alpha virt. eigenvalues -- 2.40427 2.41791 2.44558 2.44905 2.47057 Alpha virt. eigenvalues -- 2.52293 2.55903 2.56888 2.61347 2.64116 Alpha virt. eigenvalues -- 2.72546 2.74279 2.74752 2.77051 2.78320 Alpha virt. eigenvalues -- 2.80598 2.81581 2.82754 2.83659 2.85140 Alpha virt. eigenvalues -- 2.86605 2.89573 2.91899 2.99961 3.02724 Alpha virt. eigenvalues -- 3.11920 3.20088 3.22086 3.23074 3.25866 Alpha virt. eigenvalues -- 3.27538 3.28617 3.31985 3.34343 3.38600 Alpha virt. eigenvalues -- 3.38840 3.41020 3.44257 3.45006 3.45810 Alpha virt. eigenvalues -- 3.49143 3.51545 3.53063 3.55051 3.55884 Alpha virt. eigenvalues -- 3.56937 3.59737 3.61103 3.62659 3.63872 Alpha virt. eigenvalues -- 3.64863 3.66592 3.68745 3.74306 3.75841 Alpha virt. eigenvalues -- 3.79378 3.81482 3.86301 3.89908 3.92687 Alpha virt. eigenvalues -- 4.18972 4.19496 4.21287 4.22542 4.23537 Alpha virt. eigenvalues -- 4.28014 4.31340 4.39729 4.41820 4.42545 Alpha virt. eigenvalues -- 4.46350 5.98015 6.39851 6.43019 6.48873 Alpha virt. eigenvalues -- 9.10151 9.10418 9.22905 9.28034 9.46738 Alpha virt. eigenvalues -- 11.54145 11.68306 11.73868 23.85031 23.89971 Alpha virt. eigenvalues -- 23.96776 23.99203 24.01646 24.05304 66.89887 Alpha virt. eigenvalues -- 141.47711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565709 0.298045 0.093240 -0.119570 0.139170 -0.027186 2 Si 0.298045 11.495713 0.259863 -0.067861 -0.130020 -0.003126 3 C 0.093240 0.259863 5.707547 0.046210 -0.023598 0.011679 4 C -0.119570 -0.067861 0.046210 5.392793 0.110577 -0.037365 5 C 0.139170 -0.130020 -0.023598 0.110577 5.463838 0.412130 6 H -0.027186 -0.003126 0.011679 -0.037365 0.412130 0.606369 7 H -0.058572 0.025335 -0.015520 -0.033109 0.417947 -0.039862 8 H -0.000829 0.023482 -0.075298 0.467733 -0.075756 -0.008187 9 H 0.013415 0.002226 -0.018143 0.386750 -0.027570 -0.000989 10 H -0.010117 -0.016651 0.393594 -0.040807 0.015470 -0.000181 11 H -0.005346 -0.023676 0.394304 -0.028170 0.016391 -0.000179 12 F 0.034416 0.308883 0.027427 -0.020981 -0.021157 -0.000085 13 C -0.042361 0.287350 -0.028318 0.030187 -0.034259 -0.001343 14 C -0.020214 -0.043518 -0.017374 0.021566 0.033785 0.000582 15 H -0.002775 0.006818 -0.002681 -0.001714 -0.000411 0.000027 16 H 0.001414 -0.002540 0.000439 0.001056 -0.000645 -0.000002 17 H -0.002124 0.006352 0.000487 -0.004199 0.000569 0.000003 18 H -0.008936 -0.022912 -0.000542 -0.000514 0.000963 -0.000000 19 H 0.001374 -0.008168 -0.013232 -0.000766 -0.000760 0.000011 20 H 0.390984 -0.046019 -0.003186 0.014648 0.005598 -0.001845 21 H 0.397523 0.019598 -0.016221 0.021320 -0.085824 -0.011238 7 8 9 10 11 12 1 C -0.058572 -0.000829 0.013415 -0.010117 -0.005346 0.034416 2 Si 0.025335 0.023482 0.002226 -0.016651 -0.023676 0.308883 3 C -0.015520 -0.075298 -0.018143 0.393594 0.394304 0.027427 4 C -0.033109 0.467733 0.386750 -0.040807 -0.028170 -0.020981 5 C 0.417947 -0.075756 -0.027570 0.015470 0.016391 -0.021157 6 H -0.039862 -0.008187 -0.000989 -0.000181 -0.000179 -0.000085 7 H 0.592616 0.007953 -0.008210 0.000928 -0.000210 -0.000991 8 H 0.007953 0.600111 -0.039832 0.007414 -0.010787 -0.000140 9 H -0.008210 -0.039832 0.604969 -0.011764 -0.000563 -0.000025 10 H 0.000928 0.007414 -0.011764 0.561701 -0.030308 -0.002407 11 H -0.000210 -0.010787 -0.000563 -0.030308 0.572147 0.000738 12 F -0.000991 -0.000140 -0.000025 -0.002407 0.000738 9.230657 13 C 0.000000 -0.001004 -0.000660 -0.003040 0.007291 -0.063563 14 C -0.000450 -0.000197 -0.000059 0.003381 -0.006179 0.014831 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000142 0.000031 -0.000002 0.000868 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000056 -0.000399 19 H 0.000005 0.000039 -0.000004 0.000088 0.000719 0.000990 20 H -0.009015 -0.000134 -0.000196 -0.000028 0.000029 -0.001222 21 H 0.007831 0.000597 -0.000096 -0.000170 -0.000107 0.000804 13 14 15 16 17 18 1 C -0.042361 -0.020214 -0.002775 0.001414 -0.002124 -0.008936 2 Si 0.287350 -0.043518 0.006818 -0.002540 0.006352 -0.022912 3 C -0.028318 -0.017374 -0.002681 0.000439 0.000487 -0.000542 4 C 0.030187 0.021566 -0.001714 0.001056 -0.004199 -0.000514 5 C -0.034259 0.033785 -0.000411 -0.000645 0.000569 0.000963 6 H -0.001343 0.000582 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000000 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.001004 -0.000197 -0.000039 -0.000009 0.000142 0.000008 9 H -0.000660 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003040 0.003381 -0.000029 0.000002 -0.000002 -0.000051 11 H 0.007291 -0.006179 0.000118 -0.000101 0.000868 -0.000056 12 F -0.063563 0.014831 -0.000052 -0.000153 -0.000048 -0.000399 13 C 5.910574 -0.212745 -0.057519 -0.007638 -0.062592 0.408450 14 C -0.212745 5.461451 0.427013 0.384235 0.430096 -0.037988 15 H -0.057519 0.427013 0.575771 -0.030957 -0.034862 -0.005471 16 H -0.007638 0.384235 -0.030957 0.579853 -0.031325 -0.007514 17 H -0.062592 0.430096 -0.034862 -0.031325 0.573224 0.007677 18 H 0.408450 -0.037988 -0.005471 -0.007514 0.007677 0.572357 19 H 0.393279 -0.035351 0.007516 -0.008092 -0.004799 -0.031814 20 H -0.000920 0.004189 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006336 -0.009343 0.002347 -0.000077 0.000162 0.000773 19 20 21 1 C 0.001374 0.390984 0.397523 2 Si -0.008168 -0.046019 0.019598 3 C -0.013232 -0.003186 -0.016221 4 C -0.000766 0.014648 0.021320 5 C -0.000760 0.005598 -0.085824 6 H 0.000011 -0.001845 -0.011238 7 H 0.000005 -0.009015 0.007831 8 H 0.000039 -0.000134 0.000597 9 H -0.000004 -0.000196 -0.000096 10 H 0.000088 -0.000028 -0.000170 11 H 0.000719 0.000029 -0.000107 12 F 0.000990 -0.001222 0.000804 13 C 0.393279 -0.000920 0.006336 14 C -0.035351 0.004189 -0.009343 15 H 0.007516 -0.000063 0.002347 16 H -0.008092 -0.000002 -0.000077 17 H -0.004799 -0.000017 0.000162 18 H -0.031814 0.000080 0.000773 19 H 0.571009 -0.000090 -0.000058 20 H -0.000090 0.559568 -0.031301 21 H -0.000058 -0.031301 0.580947 Mulliken charges: 1 1 C -0.637259 2 Si 1.630826 3 C -0.720674 4 C -0.137784 5 C -0.216439 6 H 0.100788 7 H 0.113299 8 H 0.104733 9 H 0.100713 10 H 0.132977 11 H 0.113077 12 F -0.507524 13 C -0.527506 14 C -0.397711 15 H 0.116960 16 H 0.122058 17 H 0.120352 18 H 0.125871 19 H 0.128105 20 H 0.118942 21 H 0.116198 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402119 2 Si 1.630826 3 C -0.474621 4 C 0.067663 5 C -0.002352 12 F -0.507524 13 C -0.273530 14 C -0.038341 APT charges: 1 1 C -0.291423 2 Si 1.589963 3 C -0.292121 4 C 0.116058 5 C 0.117132 6 H -0.057540 7 H -0.039741 8 H -0.043170 9 H -0.054087 10 H -0.016861 11 H -0.001680 12 F -0.713440 13 C -0.273474 14 C 0.085293 15 H -0.014913 16 H -0.033211 17 H -0.014246 18 H -0.021621 19 H -0.022310 20 H -0.010501 21 H -0.008107 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310032 2 Si 1.589963 3 C -0.310662 4 C 0.018802 5 C 0.019851 12 F -0.713440 13 C -0.317405 14 C 0.022923 Electronic spatial extent (au): = 1261.1417 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1651 Y= -1.8945 Z= 0.2134 Tot= 1.9136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2487 YY= -63.3005 ZZ= -57.1600 XY= 0.9021 XZ= -0.1577 YZ= 0.5960 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6544 YY= -4.3974 ZZ= 1.7431 XY= 0.9021 XZ= -0.1577 YZ= 0.5960 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6451 YYY= 2.5454 ZZZ= -2.0200 XYY= 1.7539 XXY= 7.0964 XXZ= -1.6728 XZZ= -2.3481 YZZ= 6.5504 YYZ= 1.8985 XYZ= -1.0308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3882 YYYY= -476.9228 ZZZZ= -332.9878 XXXY= -3.1691 XXXZ= -2.9053 YYYX= -1.4016 YYYZ= 0.3855 ZZZX= 1.0925 ZZZY= -3.2167 XXYY= -232.4579 XXZZ= -211.0853 YYZZ= -123.7903 XXYZ= -2.3261 YYXZ= 1.3268 ZZXY= -1.3252 N-N= 4.865967435717D+02 E-N=-2.449501555783D+03 KE= 6.240435600264D+02 Exact polarizability: 102.752 -1.190 85.412 0.143 0.861 86.862 Approx polarizability: 131.145 -1.770 123.854 -0.036 -0.233 124.023 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 -0.000023427 -0.000113016 -0.000084570 2 14 0.000101067 0.000052504 -0.000002770 3 6 0.003527402 0.004458216 0.002161939 4 6 0.000722782 0.000776616 -0.000456445 5 6 0.000030581 0.000278422 -0.000164574 6 1 0.000088691 -0.000088867 0.000097828 7 1 -0.000127320 -0.000202438 0.000041614 8 1 -0.000328711 -0.000820970 0.000193903 9 1 -0.000410342 0.000083047 0.000272735 10 1 -0.001004233 -0.001597389 0.001266990 11 1 -0.002568807 -0.002925829 -0.003392280 12 9 -0.000010148 -0.000007379 0.000008438 13 6 0.000003609 0.000101688 0.001069654 14 6 -0.000206329 0.000339015 0.003385204 15 1 -0.000877619 0.000765583 -0.001696592 16 1 0.000185696 0.000039649 0.000064717 17 1 0.000897348 -0.001148886 -0.001766845 18 1 0.000294383 -0.000343785 -0.000539606 19 1 -0.000315010 0.000242915 -0.000534972 20 1 0.000016147 0.000092101 0.000088903 21 1 0.000004239 0.000018803 -0.000013272 ------------------------------------------------------------------- Cartesian Forces: Max 0.004458216 RMS 0.001226055 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 486.6033656357 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= -0.000035 -0.000151 -0.000010 Rot= 1.000000 -0.000013 -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) = -626.034398273 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 0.62934907D+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= 6.63D+01 1.75D+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= 4.46D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.80D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.05D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 5.30D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.65 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 -- -66.10963 -24.64784 -10.17171 -10.17075 -10.17073 Alpha occ. eigenvalues -- -10.16095 -10.15257 -10.15222 -5.27959 -3.64039 Alpha occ. eigenvalues -- -3.63687 -3.63619 -1.16478 -0.80768 -0.76289 Alpha occ. eigenvalues -- -0.71215 -0.65136 -0.62396 -0.57010 -0.51312 Alpha occ. eigenvalues -- -0.47260 -0.46846 -0.45082 -0.43877 -0.43124 Alpha occ. eigenvalues -- -0.42217 -0.41165 -0.37843 -0.37622 -0.36825 Alpha occ. eigenvalues -- -0.35914 -0.35476 -0.34047 -0.33049 -0.28894 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00837 0.00793 0.01412 0.01730 0.02566 Alpha virt. eigenvalues -- 0.03857 0.04265 0.04948 0.05372 0.05667 Alpha virt. eigenvalues -- 0.06877 0.07180 0.07511 0.08872 0.09011 Alpha virt. eigenvalues -- 0.09896 0.10222 0.10453 0.10897 0.12179 Alpha virt. eigenvalues -- 0.12254 0.12930 0.13105 0.13634 0.14215 Alpha virt. eigenvalues -- 0.14391 0.14950 0.15257 0.16149 0.17422 Alpha virt. eigenvalues -- 0.17591 0.18219 0.19576 0.20348 0.20773 Alpha virt. eigenvalues -- 0.21215 0.21933 0.22992 0.23759 0.24746 Alpha virt. eigenvalues -- 0.25478 0.26369 0.27780 0.28749 0.29180 Alpha virt. eigenvalues -- 0.29816 0.30379 0.31751 0.33209 0.34126 Alpha virt. eigenvalues -- 0.34237 0.34809 0.35668 0.36662 0.38188 Alpha virt. eigenvalues -- 0.38781 0.39364 0.41739 0.42029 0.43334 Alpha virt. eigenvalues -- 0.44577 0.46494 0.46946 0.47243 0.48661 Alpha virt. eigenvalues -- 0.52111 0.53049 0.53791 0.54476 0.55808 Alpha virt. eigenvalues -- 0.56762 0.57623 0.59135 0.60170 0.61165 Alpha virt. eigenvalues -- 0.62014 0.62504 0.63804 0.64153 0.65539 Alpha virt. eigenvalues -- 0.66391 0.67393 0.67890 0.70192 0.71146 Alpha virt. eigenvalues -- 0.71554 0.72961 0.73734 0.74201 0.74970 Alpha virt. eigenvalues -- 0.75108 0.75297 0.77363 0.78793 0.81028 Alpha virt. eigenvalues -- 0.82262 0.84537 0.87337 0.89124 0.90710 Alpha virt. eigenvalues -- 0.91412 0.93594 0.95341 0.96961 1.01144 Alpha virt. eigenvalues -- 1.02406 1.04590 1.05719 1.07084 1.09997 Alpha virt. eigenvalues -- 1.12107 1.14547 1.17298 1.18956 1.20858 Alpha virt. eigenvalues -- 1.23265 1.23723 1.25505 1.27678 1.29227 Alpha virt. eigenvalues -- 1.30120 1.31279 1.31621 1.34060 1.38579 Alpha virt. eigenvalues -- 1.38835 1.39757 1.39974 1.41728 1.45637 Alpha virt. eigenvalues -- 1.47310 1.48585 1.49193 1.50201 1.52297 Alpha virt. eigenvalues -- 1.58042 1.66664 1.67339 1.69604 1.70880 Alpha virt. eigenvalues -- 1.72885 1.76226 1.79988 1.81850 1.83338 Alpha virt. eigenvalues -- 1.84337 1.85697 1.86277 1.88377 1.89907 Alpha virt. eigenvalues -- 1.92630 1.94752 1.96223 1.99028 2.01988 Alpha virt. eigenvalues -- 2.04236 2.07658 2.09464 2.13628 2.14725 Alpha virt. eigenvalues -- 2.16270 2.17656 2.21184 2.22225 2.23627 Alpha virt. eigenvalues -- 2.25241 2.26144 2.26573 2.28313 2.30361 Alpha virt. eigenvalues -- 2.32162 2.33046 2.36024 2.36257 2.37892 Alpha virt. eigenvalues -- 2.40441 2.41729 2.44579 2.44913 2.47073 Alpha virt. eigenvalues -- 2.52253 2.55854 2.56900 2.61470 2.64123 Alpha virt. eigenvalues -- 2.72537 2.74242 2.74750 2.77060 2.78332 Alpha virt. eigenvalues -- 2.80608 2.81602 2.82755 2.83671 2.85161 Alpha virt. eigenvalues -- 2.86603 2.89541 2.91923 2.99989 3.02728 Alpha virt. eigenvalues -- 3.11933 3.19982 3.22108 3.23123 3.25773 Alpha virt. eigenvalues -- 3.27644 3.28680 3.31973 3.34361 3.38571 Alpha virt. eigenvalues -- 3.38840 3.41051 3.44254 3.45025 3.45794 Alpha virt. eigenvalues -- 3.49134 3.51571 3.53003 3.55024 3.55899 Alpha virt. eigenvalues -- 3.56990 3.59714 3.61083 3.62645 3.63866 Alpha virt. eigenvalues -- 3.64884 3.66580 3.68757 3.74357 3.75797 Alpha virt. eigenvalues -- 3.79362 3.81489 3.86370 3.89894 3.92669 Alpha virt. eigenvalues -- 4.18884 4.19703 4.21258 4.22643 4.23421 Alpha virt. eigenvalues -- 4.28059 4.31339 4.39777 4.41934 4.42434 Alpha virt. eigenvalues -- 4.46355 5.98015 6.39844 6.43013 6.48869 Alpha virt. eigenvalues -- 9.10147 9.10412 9.22903 9.28032 9.46732 Alpha virt. eigenvalues -- 11.54144 11.68304 11.73870 23.85059 23.89974 Alpha virt. eigenvalues -- 23.96730 23.99251 24.01672 24.05360 66.89880 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.562958 0.298752 0.093273 -0.119514 0.138326 -0.027329 2 Si 0.298752 11.495733 0.258593 -0.066542 -0.130651 -0.003175 3 C 0.093273 0.258593 5.710682 0.045969 -0.023203 0.011821 4 C -0.119514 -0.066542 0.045969 5.392887 0.109843 -0.037494 5 C 0.138326 -0.130651 -0.023203 0.109843 5.464755 0.412264 6 H -0.027329 -0.003175 0.011821 -0.037494 0.412264 0.606448 7 H -0.058075 0.025242 -0.015590 -0.032601 0.417217 -0.039872 8 H -0.000812 0.023674 -0.076032 0.468742 -0.076318 -0.008182 9 H 0.013270 0.002196 -0.017955 0.386607 -0.027358 -0.000990 10 H -0.010132 -0.016106 0.392480 -0.039881 0.015275 -0.000184 11 H -0.005445 -0.024337 0.394929 -0.029535 0.016755 -0.000181 12 F 0.034401 0.308583 0.027537 -0.020999 -0.021130 -0.000085 13 C -0.042349 0.287357 -0.027727 0.029835 -0.033873 -0.001345 14 C -0.020346 -0.043428 -0.017569 0.021558 0.033725 0.000585 15 H -0.002756 0.006740 -0.002689 -0.001685 -0.000429 0.000027 16 H 0.001410 -0.002534 0.000432 0.001057 -0.000643 -0.000002 17 H -0.002143 0.006441 0.000522 -0.004265 0.000598 0.000003 18 H -0.008931 -0.022801 -0.000573 -0.000520 0.000968 -0.000000 19 H 0.001372 -0.008239 -0.013258 -0.000736 -0.000778 0.000011 20 H 0.391189 -0.045047 -0.003303 0.014562 0.005933 -0.001834 21 H 0.398397 0.019414 -0.016242 0.021328 -0.086396 -0.011239 7 8 9 10 11 12 1 C -0.058075 -0.000812 0.013270 -0.010132 -0.005445 0.034401 2 Si 0.025242 0.023674 0.002196 -0.016106 -0.024337 0.308583 3 C -0.015590 -0.076032 -0.017955 0.392480 0.394929 0.027537 4 C -0.032601 0.468742 0.386607 -0.039881 -0.029535 -0.020999 5 C 0.417217 -0.076318 -0.027358 0.015275 0.016755 -0.021130 6 H -0.039872 -0.008182 -0.000990 -0.000184 -0.000181 -0.000085 7 H 0.592634 0.007954 -0.008215 0.000922 -0.000212 -0.000991 8 H 0.007954 0.600043 -0.039824 0.007413 -0.010789 -0.000140 9 H -0.008215 -0.039824 0.604870 -0.011753 -0.000574 -0.000025 10 H 0.000922 0.007413 -0.011753 0.561398 -0.030137 -0.002447 11 H -0.000212 -0.010789 -0.000574 -0.030137 0.572555 0.000763 12 F -0.000991 -0.000140 -0.000025 -0.002447 0.000763 9.230857 13 C -0.000003 -0.000992 -0.000658 -0.003005 0.007373 -0.063497 14 C -0.000449 -0.000206 -0.000059 0.003394 -0.006312 0.014808 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000144 0.000031 -0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000402 19 H 0.000005 0.000038 -0.000004 0.000087 0.000713 0.000987 20 H -0.008994 -0.000128 -0.000193 -0.000025 0.000029 -0.001288 21 H 0.007830 0.000607 -0.000093 -0.000171 -0.000105 0.000813 13 14 15 16 17 18 1 C -0.042349 -0.020346 -0.002756 0.001410 -0.002143 -0.008931 2 Si 0.287357 -0.043428 0.006740 -0.002534 0.006441 -0.022801 3 C -0.027727 -0.017569 -0.002689 0.000432 0.000522 -0.000573 4 C 0.029835 0.021558 -0.001685 0.001057 -0.004265 -0.000520 5 C -0.033873 0.033725 -0.000429 -0.000643 0.000598 0.000968 6 H -0.001345 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000003 -0.000449 0.000005 0.000000 0.000007 0.000010 8 H -0.000992 -0.000206 -0.000040 -0.000009 0.000144 0.000008 9 H -0.000658 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003005 0.003394 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007373 -0.006312 0.000118 -0.000100 0.000879 -0.000055 12 F -0.063497 0.014808 -0.000052 -0.000153 -0.000047 -0.000402 13 C 5.910032 -0.212798 -0.057223 -0.007473 -0.063121 0.408221 14 C -0.212798 5.461769 0.426865 0.384149 0.430366 -0.037803 15 H -0.057223 0.426865 0.575656 -0.031018 -0.034827 -0.005476 16 H -0.007473 0.384149 -0.031018 0.579826 -0.031308 -0.007512 17 H -0.063121 0.430366 -0.034827 -0.031308 0.573345 0.007675 18 H 0.408221 -0.037803 -0.005476 -0.007512 0.007675 0.572413 19 H 0.393441 -0.035438 0.007518 -0.008098 -0.004791 -0.031835 20 H -0.000845 0.004178 -0.000063 -0.000002 -0.000018 0.000078 21 H 0.006262 -0.009393 0.002355 -0.000077 0.000163 0.000776 19 20 21 1 C 0.001372 0.391189 0.398397 2 Si -0.008239 -0.045047 0.019414 3 C -0.013258 -0.003303 -0.016242 4 C -0.000736 0.014562 0.021328 5 C -0.000778 0.005933 -0.086396 6 H 0.000011 -0.001834 -0.011239 7 H 0.000005 -0.008994 0.007830 8 H 0.000038 -0.000128 0.000607 9 H -0.000004 -0.000193 -0.000093 10 H 0.000087 -0.000025 -0.000171 11 H 0.000713 0.000029 -0.000105 12 F 0.000987 -0.001288 0.000813 13 C 0.393441 -0.000845 0.006262 14 C -0.035438 0.004178 -0.009393 15 H 0.007518 -0.000063 0.002355 16 H -0.008098 -0.000002 -0.000077 17 H -0.004791 -0.000018 0.000163 18 H -0.031835 0.000078 0.000776 19 H 0.571066 -0.000090 -0.000056 20 H -0.000090 0.559100 -0.031476 21 H -0.000056 -0.031476 0.581274 Mulliken charges: 1 1 C -0.635515 2 Si 1.630135 3 C -0.722098 4 C -0.138616 5 C -0.214880 6 H 0.100755 7 H 0.113176 8 H 0.104850 9 H 0.100720 10 H 0.132950 11 H 0.113668 12 F -0.507494 13 C -0.527610 14 C -0.397596 15 H 0.117006 16 H 0.122053 17 H 0.120347 18 H 0.125798 19 H 0.128083 20 H 0.118239 21 H 0.116030 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401247 2 Si 1.630135 3 C -0.475480 4 C 0.066954 5 C -0.000950 12 F -0.507494 13 C -0.273729 14 C -0.038191 APT charges: 1 1 C -0.292962 2 Si 1.590173 3 C -0.290517 4 C 0.116287 5 C 0.116901 6 H -0.057762 7 H -0.039517 8 H -0.043373 9 H -0.053811 10 H -0.016218 11 H -0.003520 12 F -0.714010 13 C -0.273332 14 C 0.085112 15 H -0.014663 16 H -0.032956 17 H -0.014580 18 H -0.021472 19 H -0.022365 20 H -0.008780 21 H -0.008636 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310378 2 Si 1.590173 3 C -0.310255 4 C 0.019103 5 C 0.019622 12 F -0.714010 13 C -0.317169 14 C 0.022913 Electronic spatial extent (au): = 1261.0867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1603 Y= -1.8834 Z= 0.2202 Tot= 1.9029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2328 YY= -63.3061 ZZ= -57.1597 XY= 0.9112 XZ= -0.1666 YZ= 0.5930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6667 YY= -4.4065 ZZ= 1.7398 XY= 0.9112 XZ= -0.1666 YZ= 0.5930 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5932 YYY= 2.6400 ZZZ= -1.9100 XYY= 1.7583 XXY= 7.1275 XXZ= -1.6401 XZZ= -2.3307 YZZ= 6.5923 YYZ= 1.9270 XYZ= -1.0184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0710 YYYY= -477.0030 ZZZZ= -332.9658 XXXY= -3.0774 XXXZ= -3.0122 YYYX= -1.3335 YYYZ= 0.3530 ZZZX= 1.0669 ZZZY= -3.2389 XXYY= -232.4305 XXZZ= -211.0211 YYZZ= -123.8067 XXYZ= -2.3428 YYXZ= 1.2905 ZZXY= -1.2876 N-N= 4.866033656357D+02 E-N=-2.449515988117D+03 KE= 6.240452157936D+02 Exact polarizability: 102.723 -1.200 85.385 0.208 0.846 86.836 Approx polarizability: 131.137 -1.756 123.826 0.054 -0.246 124.005 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 -0.001481471 -0.005872518 -0.002980613 2 14 0.000001252 -0.000141080 0.000043720 3 6 -0.000482452 -0.000636634 -0.000185391 4 6 -0.000351099 -0.000299846 0.000248746 5 6 -0.000342399 -0.001065559 0.000450507 6 1 -0.000247228 0.000230486 -0.000254585 7 1 0.000533686 0.000827892 -0.000206582 8 1 0.000142353 0.000353732 -0.000076022 9 1 0.000214378 -0.000039476 -0.000150857 10 1 0.000177755 0.000293198 -0.000225457 11 1 0.000311531 0.000357544 0.000411215 12 9 0.000000973 0.000036601 0.000000369 13 6 0.000079559 -0.000027251 0.000394885 14 6 0.000739780 -0.000044427 0.001392461 15 1 -0.000489357 0.000442771 -0.000997169 16 1 -0.000501742 -0.000095736 0.000045383 17 1 0.000250660 -0.000299169 -0.000450390 18 1 0.000076943 -0.000089125 -0.000133044 19 1 -0.000157319 0.000120064 -0.000271327 20 1 0.000751118 0.004305926 0.004055813 21 1 0.000773079 0.001642607 -0.001111659 ------------------------------------------------------------------- Cartesian Forces: Max 0.005872518 RMS 0.001227317 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 486.5555531429 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/397/Gau-364087.chk" B after Tr= 0.000035 0.000151 0.000010 Rot= 1.000000 0.000013 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) = -626.034399961 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 0.63015328D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.75D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.11D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.79D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.53D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.18D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.76 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 -- -66.10966 -24.64780 -10.17176 -10.17097 -10.17077 Alpha occ. eigenvalues -- -10.16104 -10.15333 -10.15254 -5.27962 -3.64043 Alpha occ. eigenvalues -- -3.63690 -3.63623 -1.16473 -0.80772 -0.76294 Alpha occ. eigenvalues -- -0.71183 -0.65114 -0.62392 -0.56997 -0.51301 Alpha occ. eigenvalues -- -0.47172 -0.46875 -0.45088 -0.43862 -0.43140 Alpha occ. eigenvalues -- -0.42214 -0.41141 -0.37844 -0.37629 -0.36800 Alpha occ. eigenvalues -- -0.35928 -0.35467 -0.34029 -0.33040 -0.28897 Alpha occ. eigenvalues -- -0.28351 Alpha virt. eigenvalues -- -0.00848 0.00788 0.01416 0.01741 0.02551 Alpha virt. eigenvalues -- 0.03854 0.04252 0.04929 0.05350 0.05669 Alpha virt. eigenvalues -- 0.06873 0.07181 0.07506 0.08865 0.09002 Alpha virt. eigenvalues -- 0.09888 0.10223 0.10439 0.10898 0.12184 Alpha virt. eigenvalues -- 0.12245 0.12920 0.13106 0.13624 0.14204 Alpha virt. eigenvalues -- 0.14391 0.14931 0.15254 0.16142 0.17425 Alpha virt. eigenvalues -- 0.17601 0.18211 0.19554 0.20320 0.20783 Alpha virt. eigenvalues -- 0.21149 0.21899 0.22966 0.23772 0.24731 Alpha virt. eigenvalues -- 0.25448 0.26342 0.27776 0.28783 0.29141 Alpha virt. eigenvalues -- 0.29831 0.30375 0.31732 0.33202 0.34102 Alpha virt. eigenvalues -- 0.34240 0.34830 0.35663 0.36658 0.38206 Alpha virt. eigenvalues -- 0.38771 0.39367 0.41726 0.42016 0.43340 Alpha virt. eigenvalues -- 0.44556 0.46477 0.46956 0.47241 0.48662 Alpha virt. eigenvalues -- 0.52127 0.53030 0.53812 0.54471 0.55798 Alpha virt. eigenvalues -- 0.56756 0.57583 0.59137 0.60151 0.61169 Alpha virt. eigenvalues -- 0.62013 0.62481 0.63674 0.64034 0.65547 Alpha virt. eigenvalues -- 0.66349 0.67397 0.67675 0.70186 0.71210 Alpha virt. eigenvalues -- 0.71494 0.72964 0.73666 0.74229 0.74960 Alpha virt. eigenvalues -- 0.75096 0.75312 0.77341 0.78792 0.81013 Alpha virt. eigenvalues -- 0.82272 0.84580 0.87351 0.89126 0.90700 Alpha virt. eigenvalues -- 0.91376 0.93591 0.95351 0.96952 1.01110 Alpha virt. eigenvalues -- 1.02384 1.04560 1.05719 1.07070 1.09968 Alpha virt. eigenvalues -- 1.12132 1.14527 1.17269 1.18962 1.20855 Alpha virt. eigenvalues -- 1.23245 1.23718 1.25512 1.27670 1.29227 Alpha virt. eigenvalues -- 1.30091 1.31237 1.31617 1.34046 1.38590 Alpha virt. eigenvalues -- 1.38833 1.39724 1.39996 1.41713 1.45642 Alpha virt. eigenvalues -- 1.47299 1.48571 1.49185 1.50196 1.52307 Alpha virt. eigenvalues -- 1.58019 1.66658 1.67291 1.69425 1.70836 Alpha virt. eigenvalues -- 1.72910 1.76197 1.79887 1.81835 1.83326 Alpha virt. eigenvalues -- 1.84463 1.85571 1.86194 1.88240 1.89815 Alpha virt. eigenvalues -- 1.92621 1.94748 1.96189 1.98987 2.01572 Alpha virt. eigenvalues -- 2.04194 2.07619 2.09452 2.13506 2.14799 Alpha virt. eigenvalues -- 2.16170 2.17694 2.21086 2.22189 2.23695 Alpha virt. eigenvalues -- 2.25175 2.25932 2.26529 2.27929 2.30037 Alpha virt. eigenvalues -- 2.32121 2.33020 2.35663 2.36200 2.37979 Alpha virt. eigenvalues -- 2.40290 2.41729 2.44461 2.44960 2.46866 Alpha virt. eigenvalues -- 2.52258 2.55787 2.56813 2.61261 2.64121 Alpha virt. eigenvalues -- 2.72553 2.74225 2.74767 2.76990 2.78294 Alpha virt. eigenvalues -- 2.80597 2.81567 2.82777 2.83657 2.85094 Alpha virt. eigenvalues -- 2.86546 2.89727 2.91890 2.99907 3.02763 Alpha virt. eigenvalues -- 3.11901 3.20015 3.21860 3.23036 3.25911 Alpha virt. eigenvalues -- 3.27504 3.28585 3.32059 3.34392 3.38652 Alpha virt. eigenvalues -- 3.38820 3.41035 3.44268 3.45020 3.45821 Alpha virt. eigenvalues -- 3.49119 3.51525 3.53120 3.55034 3.55866 Alpha virt. eigenvalues -- 3.56910 3.59757 3.61066 3.62690 3.63822 Alpha virt. eigenvalues -- 3.64834 3.66624 3.68749 3.74353 3.75900 Alpha virt. eigenvalues -- 3.79486 3.81480 3.86226 3.89758 3.92592 Alpha virt. eigenvalues -- 4.18818 4.19304 4.21251 4.22391 4.23449 Alpha virt. eigenvalues -- 4.27711 4.31277 4.39561 4.41732 4.42447 Alpha virt. eigenvalues -- 4.46246 5.98011 6.39849 6.43019 6.48871 Alpha virt. eigenvalues -- 9.10150 9.10417 9.22900 9.28031 9.46735 Alpha virt. eigenvalues -- 11.54148 11.68303 11.73868 23.84840 23.89954 Alpha virt. eigenvalues -- 23.96613 23.98963 24.01602 24.04976 66.89884 Alpha virt. eigenvalues -- 141.47705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.568446 0.297346 0.092897 -0.119750 0.140062 -0.027104 2 Si 0.297346 11.496848 0.258736 -0.067940 -0.130064 -0.003125 3 C 0.092897 0.258736 5.709695 0.046691 -0.023630 0.011648 4 C -0.119750 -0.067940 0.046691 5.393151 0.110218 -0.037284 5 C 0.140062 -0.130064 -0.023630 0.110218 5.464196 0.412017 6 H -0.027104 -0.003125 0.011648 -0.037284 0.412017 0.606266 7 H -0.058806 0.025376 -0.015514 -0.033264 0.418217 -0.039841 8 H -0.000741 0.023555 -0.075628 0.468080 -0.075977 -0.008186 9 H 0.013474 0.002201 -0.018043 0.386609 -0.027561 -0.000990 10 H -0.010118 -0.016284 0.392850 -0.040218 0.015371 -0.000182 11 H -0.005380 -0.024208 0.394820 -0.029199 0.016634 -0.000180 12 F 0.034504 0.308843 0.027404 -0.020998 -0.021054 -0.000085 13 C -0.043194 0.287440 -0.027668 0.030094 -0.034331 -0.001342 14 C -0.019760 -0.043424 -0.017443 0.021517 0.033701 0.000582 15 H -0.002710 0.006663 -0.002711 -0.001667 -0.000430 0.000026 16 H 0.001404 -0.002530 0.000434 0.001058 -0.000642 -0.000002 17 H -0.002162 0.006483 0.000571 -0.004300 0.000601 0.000003 18 H -0.008919 -0.022825 -0.000552 -0.000526 0.000973 -0.000000 19 H 0.001396 -0.008293 -0.013281 -0.000733 -0.000770 0.000010 20 H 0.390691 -0.046970 -0.003068 0.014747 0.005239 -0.001854 21 H 0.396805 0.019674 -0.016275 0.021340 -0.085251 -0.011235 7 8 9 10 11 12 1 C -0.058806 -0.000741 0.013474 -0.010118 -0.005380 0.034504 2 Si 0.025376 0.023555 0.002201 -0.016284 -0.024208 0.308843 3 C -0.015514 -0.075628 -0.018043 0.392850 0.394820 0.027404 4 C -0.033264 0.468080 0.386609 -0.040218 -0.029199 -0.020998 5 C 0.418217 -0.075977 -0.027561 0.015371 0.016634 -0.021054 6 H -0.039841 -0.008186 -0.000990 -0.000182 -0.000180 -0.000085 7 H 0.592587 0.007947 -0.008204 0.000923 -0.000211 -0.000997 8 H 0.007947 0.600086 -0.039811 0.007413 -0.010795 -0.000141 9 H -0.008204 -0.039811 0.604895 -0.011751 -0.000570 -0.000025 10 H 0.000923 0.007413 -0.011751 0.561403 -0.030169 -0.002423 11 H -0.000211 -0.010795 -0.000570 -0.030169 0.572409 0.000762 12 F -0.000997 -0.000141 -0.000025 -0.002423 0.000762 9.230599 13 C 0.000006 -0.000975 -0.000662 -0.003038 0.007299 -0.063628 14 C -0.000450 -0.000215 -0.000056 0.003397 -0.006277 0.014856 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000146 0.000031 -0.000000 0.000875 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000392 19 H 0.000005 0.000038 -0.000004 0.000088 0.000716 0.000987 20 H -0.009038 -0.000138 -0.000198 -0.000030 0.000027 -0.001155 21 H 0.007830 0.000587 -0.000097 -0.000173 -0.000108 0.000790 13 14 15 16 17 18 1 C -0.043194 -0.019760 -0.002710 0.001404 -0.002162 -0.008919 2 Si 0.287440 -0.043424 0.006663 -0.002530 0.006483 -0.022825 3 C -0.027668 -0.017443 -0.002711 0.000434 0.000571 -0.000552 4 C 0.030094 0.021517 -0.001667 0.001058 -0.004300 -0.000526 5 C -0.034331 0.033701 -0.000430 -0.000642 0.000601 0.000973 6 H -0.001342 0.000582 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000006 -0.000450 0.000005 0.000000 0.000006 0.000010 8 H -0.000975 -0.000215 -0.000041 -0.000009 0.000146 0.000008 9 H -0.000662 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003038 0.003397 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007299 -0.006277 0.000119 -0.000100 0.000875 -0.000055 12 F -0.063628 0.014856 -0.000052 -0.000153 -0.000047 -0.000392 13 C 5.911475 -0.213194 -0.056662 -0.007676 -0.063409 0.408153 14 C -0.213194 5.461464 0.426615 0.384227 0.430529 -0.037718 15 H -0.056662 0.426615 0.575374 -0.031037 -0.034869 -0.005479 16 H -0.007676 0.384227 -0.031037 0.579900 -0.031230 -0.007507 17 H -0.063409 0.430529 -0.034869 -0.031230 0.573488 0.007670 18 H 0.408153 -0.037718 -0.005479 -0.007507 0.007670 0.572257 19 H 0.393578 -0.035603 0.007520 -0.008100 -0.004788 -0.031804 20 H -0.000949 0.004172 -0.000064 -0.000001 -0.000017 0.000082 21 H 0.006445 -0.009286 0.002319 -0.000078 0.000160 0.000770 19 20 21 1 C 0.001396 0.390691 0.396805 2 Si -0.008293 -0.046970 0.019674 3 C -0.013281 -0.003068 -0.016275 4 C -0.000733 0.014747 0.021340 5 C -0.000770 0.005239 -0.085251 6 H 0.000010 -0.001854 -0.011235 7 H 0.000005 -0.009038 0.007830 8 H 0.000038 -0.000138 0.000587 9 H -0.000004 -0.000198 -0.000097 10 H 0.000088 -0.000030 -0.000173 11 H 0.000716 0.000027 -0.000108 12 F 0.000987 -0.001155 0.000790 13 C 0.393578 -0.000949 0.006445 14 C -0.035603 0.004172 -0.009286 15 H 0.007520 -0.000064 0.002319 16 H -0.008100 -0.000001 -0.000078 17 H -0.004788 -0.000017 0.000160 18 H -0.031804 0.000082 0.000770 19 H 0.571034 -0.000091 -0.000059 20 H -0.000091 0.560104 -0.031126 21 H -0.000059 -0.031126 0.580576 Mulliken charges: 1 1 C -0.638380 2 Si 1.632500 3 C -0.721930 4 C -0.137623 5 C -0.217516 6 H 0.100856 7 H 0.113414 8 H 0.104799 9 H 0.100756 10 H 0.133020 11 H 0.113591 12 F -0.507593 13 C -0.527763 14 C -0.397633 15 H 0.117113 16 H 0.122042 17 H 0.120262 18 H 0.125901 19 H 0.128154 20 H 0.119638 21 H 0.116391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402351 2 Si 1.632500 3 C -0.475319 4 C 0.067933 5 C -0.003246 12 F -0.507593 13 C -0.273708 14 C -0.038216 APT charges: 1 1 C -0.289873 2 Si 1.589916 3 C -0.290898 4 C 0.115718 5 C 0.116778 6 H -0.057532 7 H -0.039774 8 H -0.043159 9 H -0.054108 10 H -0.016427 11 H -0.003110 12 F -0.713226 13 C -0.273386 14 C 0.085296 15 H -0.014188 16 H -0.033315 17 H -0.014861 18 H -0.021376 19 H -0.022490 20 H -0.012335 21 H -0.007648 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309856 2 Si 1.589916 3 C -0.310436 4 C 0.018451 5 C 0.019472 12 F -0.713226 13 C -0.317252 14 C 0.022932 Electronic spatial extent (au): = 1261.2799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1629 Y= -1.8964 Z= 0.2190 Tot= 1.9159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2512 YY= -63.3086 ZZ= -57.1772 XY= 0.8958 XZ= -0.1796 YZ= 0.5734 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6611 YY= -4.3962 ZZ= 1.7351 XY= 0.8958 XZ= -0.1796 YZ= 0.5734 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6294 YYY= 2.5404 ZZZ= -1.9981 XYY= 1.7577 XXY= 7.0893 XXZ= -1.6378 XZZ= -2.3615 YZZ= 6.5418 YYZ= 1.9293 XYZ= -1.0137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4158 YYYY= -477.0513 ZZZZ= -333.3707 XXXY= -3.2704 XXXZ= -3.1671 YYYX= -1.4587 YYYZ= 0.1224 ZZZX= 0.9223 ZZZY= -3.4573 XXYY= -232.4966 XXZZ= -211.1314 YYZZ= -123.8349 XXYZ= -2.4769 YYXZ= 1.2419 ZZXY= -1.3221 N-N= 4.865555531429D+02 E-N=-2.449408189836D+03 KE= 6.240301437158D+02 Exact polarizability: 102.778 -1.158 85.495 0.215 1.065 87.008 Approx polarizability: 131.188 -1.728 123.986 0.035 0.065 124.205 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 0.001465176 0.005676860 0.002736351 2 14 -0.000001744 0.000142676 -0.000041749 3 6 0.000483576 0.000640382 0.000189335 4 6 0.000350151 0.000302604 -0.000249874 5 6 0.000335570 0.001058597 -0.000447555 6 1 0.000248387 -0.000233861 0.000254467 7 1 -0.000528878 -0.000821232 0.000206492 8 1 -0.000142908 -0.000354340 0.000072979 9 1 -0.000213860 0.000041651 0.000148967 10 1 -0.000177307 -0.000288255 0.000226309 11 1 -0.000313516 -0.000355493 -0.000414481 12 9 -0.000000722 -0.000036472 0.000004521 13 6 -0.000078707 0.000026673 -0.000392849 14 6 -0.000744659 0.000052081 -0.001403692 15 1 0.000494906 -0.000449991 0.001005813 16 1 0.000499352 0.000095075 -0.000047180 17 1 -0.000249268 0.000298845 0.000445079 18 1 -0.000076895 0.000087707 0.000135300 19 1 0.000156897 -0.000117852 0.000272228 20 1 -0.000715383 -0.004085989 -0.003837970 21 1 -0.000790170 -0.001679667 0.001137510 ------------------------------------------------------------------- Cartesian Forces: Max 0.005676860 RMS 0.001180630 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= 2 ID= 42 Difference= 1.8976590727D-04 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 2 ID= 4 Difference= 1.7332916266D-02 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 -- 60.2804 69.4234 143.5368 Red. masses -- 2.7189 2.1083 2.2806 Frc consts -- 0.0058 0.0060 0.0277 IR Inten -- 0.2698 0.1699 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.01 -0.06 -0.05 -0.02 -0.01 0.01 0.01 2 14 0.01 0.07 0.00 0.00 0.02 -0.04 -0.03 0.02 0.04 3 6 -0.00 0.04 0.01 0.06 0.09 -0.03 -0.14 -0.10 0.02 4 6 -0.15 -0.13 0.03 -0.02 -0.00 -0.03 -0.07 -0.02 0.01 5 6 -0.04 -0.14 0.01 -0.04 -0.09 0.02 -0.02 0.08 -0.06 6 1 -0.13 -0.22 0.03 -0.11 -0.15 0.02 0.08 0.17 -0.07 7 1 0.11 -0.24 -0.02 0.01 -0.11 0.10 -0.11 0.12 -0.15 8 1 -0.33 -0.05 0.06 -0.08 0.00 -0.11 -0.02 -0.01 0.10 9 1 -0.18 -0.30 0.04 0.00 -0.01 0.00 -0.10 -0.03 -0.03 10 1 0.14 0.02 0.10 0.12 0.12 0.05 -0.20 -0.18 -0.13 11 1 -0.03 0.16 -0.06 0.08 0.16 -0.11 -0.23 -0.18 0.16 12 9 -0.07 0.07 -0.03 -0.02 0.03 0.04 0.12 0.02 0.06 13 6 0.05 -0.04 0.05 0.01 -0.02 -0.12 -0.02 0.00 -0.09 14 6 0.17 -0.07 -0.08 0.07 -0.01 0.20 0.14 -0.02 -0.05 15 1 0.27 -0.13 -0.16 -0.06 0.24 0.37 -0.08 0.11 0.12 16 1 0.19 -0.16 -0.02 0.07 -0.05 0.08 0.16 -0.17 -0.36 17 1 0.15 0.04 -0.17 0.23 -0.19 0.40 0.48 -0.04 0.12 18 1 0.05 -0.16 0.13 -0.10 0.15 -0.29 -0.19 -0.00 -0.18 19 1 -0.03 0.00 0.12 0.09 -0.25 -0.27 0.07 -0.10 -0.19 20 1 0.15 0.18 -0.09 -0.05 -0.08 0.01 -0.01 -0.00 0.03 21 1 -0.06 0.22 0.13 -0.11 -0.05 -0.05 0.05 -0.03 0.00 4 5 6 A A A Frequencies -- 148.0678 208.0106 251.5298 Red. masses -- 2.2211 1.7055 2.6608 Frc consts -- 0.0287 0.0435 0.0992 IR Inten -- 1.1404 2.3926 5.7571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.10 -0.00 -0.00 0.04 -0.02 -0.03 0.07 0.00 2 14 -0.03 0.02 -0.04 0.00 -0.01 -0.04 -0.03 -0.05 -0.02 3 6 -0.03 -0.00 -0.02 0.02 -0.03 -0.02 0.07 0.14 -0.04 4 6 0.02 0.06 -0.01 -0.04 -0.05 0.05 -0.09 0.01 0.02 5 6 -0.09 -0.00 0.05 -0.00 0.07 -0.04 -0.04 0.07 -0.03 6 1 -0.10 -0.02 0.05 0.06 0.16 -0.01 0.01 0.13 -0.03 7 1 -0.11 0.04 0.14 -0.07 0.08 -0.15 -0.08 0.08 -0.11 8 1 0.10 0.01 -0.08 -0.12 0.01 0.15 -0.26 0.10 0.08 9 1 0.06 0.17 0.02 -0.06 -0.19 0.06 -0.10 -0.18 0.06 10 1 -0.07 -0.00 -0.06 0.09 -0.07 -0.02 0.19 0.28 0.26 11 1 -0.01 -0.05 0.01 0.02 -0.02 -0.02 0.21 0.31 -0.29 12 9 0.12 0.01 -0.06 0.02 0.01 0.14 0.20 -0.05 -0.01 13 6 -0.02 0.02 0.09 0.00 -0.02 -0.10 -0.04 -0.07 0.07 14 6 0.15 -0.01 0.04 -0.01 -0.01 0.02 -0.07 -0.09 0.01 15 1 0.49 -0.06 -0.15 0.40 -0.04 -0.19 -0.26 -0.09 0.10 16 1 0.18 -0.11 0.38 -0.01 0.05 0.54 -0.08 -0.06 -0.20 17 1 -0.09 0.11 -0.15 -0.45 -0.02 -0.18 0.08 -0.09 0.09 18 1 0.08 -0.07 0.20 0.01 0.05 -0.14 0.03 -0.12 0.14 19 1 -0.19 0.04 0.19 -0.00 -0.08 -0.13 -0.12 -0.02 0.14 20 1 -0.21 -0.19 0.10 -0.03 0.10 -0.08 -0.04 0.17 -0.11 21 1 -0.18 -0.17 -0.15 0.06 0.05 0.04 0.05 0.11 0.12 7 8 9 A A A Frequencies -- 263.8573 282.8356 329.0633 Red. masses -- 1.9077 2.3659 3.0878 Frc consts -- 0.0783 0.1115 0.1970 IR Inten -- 3.2868 6.8301 0.5099 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.05 -0.05 0.12 -0.06 -0.02 -0.03 0.00 2 14 -0.02 -0.01 0.06 -0.00 -0.01 -0.11 0.07 0.12 -0.01 3 6 -0.08 0.03 0.02 0.01 -0.09 -0.08 -0.05 -0.02 -0.01 4 6 0.02 0.08 -0.08 0.07 0.02 -0.01 -0.03 0.01 0.01 5 6 -0.00 -0.09 0.04 -0.04 -0.05 0.06 -0.01 0.01 0.02 6 1 -0.15 -0.26 0.01 -0.20 -0.16 0.11 -0.01 -0.00 0.00 7 1 0.17 -0.16 0.18 0.12 -0.12 0.17 -0.02 0.02 0.04 8 1 0.15 -0.01 -0.22 0.18 -0.04 -0.10 -0.02 0.02 0.04 9 1 0.05 0.27 -0.10 0.12 0.16 0.02 -0.03 0.00 0.01 10 1 -0.19 0.07 -0.02 -0.06 -0.17 -0.23 -0.07 -0.19 -0.26 11 1 -0.10 -0.01 0.07 -0.01 -0.23 0.05 -0.21 -0.13 0.21 12 9 0.09 -0.02 -0.04 0.01 0.02 0.15 0.05 0.13 -0.02 13 6 -0.03 -0.04 -0.08 0.00 -0.00 0.07 0.11 -0.18 0.01 14 6 -0.03 -0.04 -0.00 -0.01 -0.01 0.01 -0.16 -0.17 0.02 15 1 0.17 -0.05 -0.10 -0.21 -0.00 0.11 -0.28 -0.27 0.03 16 1 -0.03 -0.02 0.24 -0.02 -0.02 -0.23 -0.22 0.11 0.00 17 1 -0.24 -0.05 -0.10 0.18 -0.01 0.10 -0.29 -0.27 0.02 18 1 -0.17 0.01 -0.19 0.16 -0.06 0.20 0.08 -0.17 -0.01 19 1 0.08 -0.13 -0.18 -0.15 0.08 0.20 0.09 -0.17 0.02 20 1 0.16 0.25 -0.13 -0.03 0.30 -0.25 -0.04 -0.22 0.20 21 1 0.03 0.25 0.28 -0.09 0.27 0.14 -0.13 -0.14 -0.25 10 11 12 A A A Frequencies -- 400.2790 498.0556 594.0468 Red. masses -- 4.6692 2.1020 2.3164 Frc consts -- 0.4408 0.3072 0.4816 IR Inten -- 11.2099 2.7802 4.2547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.15 0.09 -0.02 -0.04 0.05 -0.10 0.20 2 14 0.15 -0.09 0.01 -0.01 -0.03 -0.06 0.03 0.01 -0.01 3 6 -0.10 0.06 -0.14 -0.07 0.06 -0.04 0.09 0.02 -0.14 4 6 -0.16 0.11 -0.04 -0.09 0.13 0.09 0.00 0.01 -0.01 5 6 -0.17 0.07 0.03 0.15 0.01 0.10 -0.01 -0.02 0.01 6 1 -0.08 0.05 -0.08 -0.07 -0.29 0.04 0.19 0.06 -0.11 7 1 -0.23 0.11 0.05 0.39 -0.10 0.30 -0.18 0.08 -0.04 8 1 -0.21 0.13 -0.05 -0.32 0.27 0.28 -0.13 0.06 -0.01 9 1 -0.11 0.06 0.06 -0.19 -0.22 0.03 0.05 -0.12 0.09 10 1 -0.16 -0.02 -0.29 -0.15 -0.02 -0.21 0.05 -0.18 -0.44 11 1 -0.24 -0.02 0.05 -0.07 -0.14 0.12 -0.08 -0.16 0.13 12 9 -0.06 -0.14 -0.01 0.01 -0.04 0.00 -0.01 0.06 -0.02 13 6 0.26 0.01 -0.01 -0.04 0.01 -0.01 -0.16 0.02 -0.02 14 6 0.04 0.08 -0.01 0.01 0.01 -0.00 -0.02 -0.03 0.00 15 1 -0.04 0.01 0.00 0.03 0.04 -0.00 0.05 0.08 0.02 16 1 0.01 0.24 -0.03 0.02 -0.04 0.00 0.01 -0.20 0.02 17 1 -0.03 0.01 0.00 0.03 0.02 0.00 0.07 -0.01 0.03 18 1 0.34 0.08 -0.01 -0.01 0.01 0.00 -0.06 -0.06 0.09 19 1 0.31 0.10 -0.00 -0.05 0.01 -0.00 -0.29 0.04 0.07 20 1 -0.11 0.15 0.01 -0.09 -0.13 0.11 0.17 0.11 -0.04 21 1 -0.10 0.09 0.24 0.10 -0.14 -0.21 0.15 0.03 0.48 13 14 15 A A A Frequencies -- 646.3248 706.1321 708.2010 Red. masses -- 2.0163 1.9651 1.9715 Frc consts -- 0.4963 0.5773 0.5826 IR Inten -- 8.7194 45.0371 29.2468 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.06 0.08 0.06 0.14 -0.02 0.11 -0.03 2 14 -0.03 -0.01 -0.09 0.06 -0.02 -0.07 0.09 0.02 0.04 3 6 -0.08 0.04 0.17 -0.10 -0.10 -0.05 0.02 0.03 0.04 4 6 -0.02 0.00 0.02 -0.06 -0.00 -0.00 -0.00 -0.03 -0.03 5 6 0.04 -0.02 0.01 -0.01 0.02 0.04 -0.03 0.02 -0.03 6 1 0.18 0.07 -0.05 0.04 -0.04 -0.06 -0.16 -0.03 0.05 7 1 -0.09 0.04 -0.08 0.03 -0.01 0.00 0.09 -0.06 -0.04 8 1 0.11 -0.06 -0.05 0.19 -0.12 -0.08 0.00 -0.03 -0.06 9 1 -0.08 0.17 -0.11 -0.01 0.28 -0.02 0.02 -0.00 -0.01 10 1 -0.07 0.07 0.21 0.04 0.18 0.44 0.01 -0.04 -0.06 11 1 -0.13 0.13 0.12 0.19 0.16 -0.47 -0.15 0.05 0.15 12 9 0.00 0.02 -0.00 -0.01 0.04 0.02 -0.00 -0.09 0.01 13 6 0.07 -0.02 -0.11 -0.07 0.01 0.02 -0.12 0.01 -0.10 14 6 0.01 0.01 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 15 1 -0.04 0.17 0.09 0.03 -0.04 -0.02 0.08 0.27 0.08 16 1 -0.01 0.11 0.05 0.00 -0.12 -0.01 0.02 -0.20 0.12 17 1 -0.03 -0.20 0.11 0.03 0.06 -0.03 0.05 -0.18 0.13 18 1 0.46 -0.17 0.21 -0.14 0.06 -0.05 0.18 -0.22 0.21 19 1 -0.30 0.21 0.21 -0.02 -0.07 -0.05 -0.42 0.26 0.18 20 1 0.10 0.07 -0.10 0.07 -0.18 0.39 -0.05 -0.15 0.24 21 1 0.14 0.01 0.28 -0.02 -0.10 -0.18 -0.12 -0.05 -0.37 16 17 18 A A A Frequencies -- 738.5301 785.1962 843.3897 Red. masses -- 2.3629 2.7622 3.1602 Frc consts -- 0.7593 1.0034 1.3244 IR Inten -- 50.5670 77.5180 108.0055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.08 -0.08 -0.09 -0.11 0.04 -0.13 -0.09 2 14 0.12 0.00 -0.08 0.10 -0.09 0.08 0.03 0.17 0.03 3 6 -0.04 0.10 0.15 -0.07 -0.07 -0.01 -0.07 -0.09 -0.08 4 6 -0.01 -0.00 0.03 0.00 0.03 -0.01 -0.03 0.08 0.09 5 6 -0.00 -0.02 0.01 0.03 0.04 0.01 -0.02 -0.01 0.02 6 1 0.15 0.15 0.03 -0.12 -0.08 0.04 0.07 -0.01 -0.07 7 1 -0.17 0.06 -0.11 0.09 0.06 0.23 -0.13 0.08 0.12 8 1 0.03 -0.04 -0.07 -0.04 0.10 0.21 0.13 0.03 0.15 9 1 -0.06 0.12 -0.08 -0.06 -0.14 -0.06 -0.00 0.17 0.10 10 1 -0.07 -0.01 -0.02 -0.08 0.16 0.29 0.17 0.00 0.22 11 1 -0.26 0.11 0.31 0.10 0.07 -0.25 0.32 -0.03 -0.41 12 9 -0.01 -0.04 0.01 -0.02 0.18 -0.03 -0.01 -0.18 0.01 13 6 -0.11 0.03 0.09 -0.05 0.01 -0.04 -0.00 0.01 -0.02 14 6 -0.03 -0.03 0.02 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 15 1 0.04 -0.20 -0.09 0.05 0.14 0.04 -0.02 0.10 0.05 16 1 0.01 -0.23 -0.09 0.01 -0.12 0.08 -0.02 0.05 0.07 17 1 0.07 0.24 -0.12 0.02 -0.12 0.07 -0.05 -0.17 0.06 18 1 -0.36 0.22 -0.17 0.02 -0.12 0.08 -0.11 -0.18 0.05 19 1 0.08 -0.24 -0.15 -0.10 0.16 0.06 -0.07 0.07 0.04 20 1 -0.06 0.14 -0.27 -0.29 0.27 -0.46 0.16 0.14 -0.40 21 1 -0.08 0.10 0.11 0.01 0.08 0.20 -0.00 0.12 0.26 19 20 21 A A A Frequencies -- 850.6332 864.0976 930.5591 Red. masses -- 2.9687 2.2128 1.1965 Frc consts -- 1.2656 0.9734 0.6104 IR Inten -- 8.0361 20.2319 1.7161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.05 0.13 0.00 -0.13 -0.00 -0.03 0.00 2 14 -0.01 0.05 0.01 -0.01 -0.06 0.04 -0.00 0.01 0.01 3 6 -0.12 0.07 -0.13 -0.04 0.09 -0.11 0.03 0.01 -0.01 4 6 0.08 -0.19 -0.09 -0.05 -0.03 0.13 -0.07 -0.04 0.01 5 6 0.20 0.03 0.17 -0.05 -0.05 0.10 0.00 0.08 -0.01 6 1 0.28 0.28 0.32 0.20 0.29 0.19 -0.27 -0.16 0.02 7 1 0.03 0.10 0.02 -0.25 -0.02 -0.30 0.31 -0.10 0.06 8 1 0.05 -0.16 -0.07 0.17 -0.21 -0.28 0.28 -0.19 -0.02 9 1 -0.02 -0.22 -0.24 0.11 0.43 0.24 -0.04 0.32 -0.04 10 1 -0.04 0.08 -0.05 0.05 -0.05 -0.21 0.38 -0.26 -0.07 11 1 -0.29 0.28 -0.19 -0.04 -0.02 -0.01 -0.18 0.15 0.02 12 9 0.00 -0.05 0.00 0.01 0.05 -0.01 -0.00 -0.00 -0.01 13 6 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 0.00 0.01 15 1 -0.01 0.01 0.01 0.04 0.15 0.03 -0.01 -0.08 -0.02 16 1 -0.01 0.04 0.01 0.01 -0.02 0.07 -0.00 0.01 -0.05 17 1 -0.02 -0.04 0.01 0.01 -0.09 0.06 0.01 0.08 -0.04 18 1 -0.03 -0.05 0.01 0.00 -0.08 0.04 0.05 0.06 -0.01 19 1 -0.01 0.01 0.01 0.09 0.15 0.01 -0.06 -0.07 0.00 20 1 -0.40 0.14 -0.02 0.04 -0.04 -0.07 -0.24 0.07 -0.06 21 1 -0.12 0.04 0.07 -0.01 0.01 -0.22 0.39 -0.15 0.11 22 23 24 A A A Frequencies -- 953.2346 979.3081 981.0415 Red. masses -- 1.6845 1.5689 1.2549 Frc consts -- 0.9018 0.8865 0.7116 IR Inten -- 2.1552 1.8086 9.8749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.03 0.01 -0.00 0.00 0.00 -0.01 0.02 2 14 -0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.04 3 6 0.08 -0.04 0.03 0.01 0.00 0.01 0.01 0.01 0.02 4 6 -0.13 0.07 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.01 5 6 0.13 -0.06 -0.01 -0.02 0.01 0.00 -0.02 0.03 -0.01 6 1 0.37 -0.01 -0.20 -0.04 -0.01 0.00 -0.11 -0.05 -0.00 7 1 -0.03 -0.01 -0.20 0.02 -0.01 0.00 0.06 -0.01 0.07 8 1 0.02 -0.03 -0.19 -0.01 -0.00 -0.01 0.02 -0.01 0.04 9 1 -0.20 0.28 -0.20 0.01 -0.01 0.01 -0.00 -0.03 -0.04 10 1 0.22 -0.19 -0.05 -0.03 0.02 0.00 0.03 -0.03 -0.01 11 1 0.28 -0.23 0.04 -0.05 0.02 0.04 -0.10 0.06 0.06 12 9 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.01 -0.05 -0.12 0.04 0.02 0.04 0.08 14 6 0.00 0.00 -0.02 0.08 0.14 -0.04 -0.03 -0.04 -0.07 15 1 0.02 0.11 0.02 -0.14 0.14 0.07 0.10 0.40 0.08 16 1 0.00 0.00 0.06 -0.00 0.55 0.03 0.01 -0.15 0.23 17 1 -0.01 -0.09 0.04 -0.17 -0.14 0.03 0.01 -0.36 0.16 18 1 -0.09 -0.08 0.01 -0.45 -0.47 0.04 -0.32 -0.15 0.00 19 1 0.10 0.08 -0.01 -0.16 -0.29 0.03 0.50 0.36 -0.06 20 1 -0.38 0.11 0.00 -0.03 0.01 0.00 0.03 -0.02 0.02 21 1 -0.28 0.08 -0.06 0.04 -0.02 -0.00 0.11 -0.04 0.05 25 26 27 A A A Frequencies -- 1021.1529 1023.9968 1052.3691 Red. masses -- 1.9395 2.8281 1.0988 Frc consts -- 1.1916 1.7472 0.7170 IR Inten -- 6.8006 13.5960 21.5408 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.14 0.03 0.07 -0.01 -0.01 0.01 2 14 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.03 -0.00 3 6 0.02 -0.01 0.01 -0.10 0.09 -0.07 0.01 -0.02 0.01 4 6 -0.01 -0.00 -0.01 0.11 -0.00 0.21 -0.01 -0.01 -0.00 5 6 -0.01 0.00 0.02 0.07 -0.09 -0.21 -0.01 0.00 0.01 6 1 -0.03 0.05 0.07 0.06 -0.25 -0.35 -0.08 0.08 0.15 7 1 0.05 -0.07 -0.13 0.23 -0.22 -0.30 0.15 -0.17 -0.30 8 1 -0.11 -0.00 -0.17 0.24 -0.04 0.27 -0.21 0.00 -0.32 9 1 0.04 0.01 0.07 0.25 0.08 0.39 0.10 -0.01 0.16 10 1 -0.16 0.10 -0.00 -0.10 0.11 -0.05 -0.36 0.23 0.04 11 1 0.07 -0.08 0.04 -0.09 0.08 -0.07 0.23 -0.21 0.00 12 9 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 13 6 0.00 0.22 -0.02 -0.00 0.02 0.01 0.01 -0.05 0.00 14 6 0.09 -0.16 0.01 0.01 -0.01 -0.00 -0.03 0.03 -0.00 15 1 -0.27 -0.36 0.09 -0.02 -0.00 0.01 0.08 0.09 -0.02 16 1 -0.04 0.45 -0.02 -0.00 0.04 0.01 0.01 -0.15 0.01 17 1 -0.27 -0.40 -0.01 -0.03 -0.06 0.01 0.08 0.10 0.01 18 1 -0.22 -0.02 0.01 -0.06 -0.03 0.00 0.04 -0.00 -0.01 19 1 -0.19 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.00 0.00 20 1 -0.15 0.03 0.01 -0.17 0.04 0.07 -0.30 0.07 -0.02 21 1 0.17 -0.08 -0.01 -0.06 -0.01 0.06 0.41 -0.17 0.07 28 29 30 A A A Frequencies -- 1105.0152 1182.1843 1225.6117 Red. masses -- 1.2184 1.6430 1.4935 Frc consts -- 0.8765 1.3529 1.3217 IR Inten -- 44.3314 3.6573 0.4858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.00 -0.13 0.01 -0.05 -0.01 0.06 -0.02 2 14 0.02 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 3 6 -0.05 0.06 -0.00 0.09 -0.10 -0.04 -0.06 -0.03 0.01 4 6 0.02 -0.01 0.03 -0.07 0.06 0.02 0.07 0.11 -0.03 5 6 0.03 -0.01 -0.03 0.09 -0.01 0.02 -0.04 -0.12 0.03 6 1 -0.20 0.19 0.37 0.08 0.09 0.13 0.15 0.13 0.08 7 1 0.05 -0.02 -0.02 0.05 -0.02 -0.11 -0.20 -0.07 -0.20 8 1 0.02 -0.02 -0.01 -0.03 0.01 -0.12 -0.11 0.22 0.15 9 1 -0.24 0.05 -0.37 0.03 0.14 0.15 0.01 -0.20 -0.03 10 1 0.12 -0.12 -0.10 -0.18 0.19 0.13 0.44 -0.30 0.06 11 1 0.40 -0.28 -0.05 -0.49 0.33 0.04 -0.16 0.20 -0.11 12 9 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 14 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 0.02 0.00 16 1 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 17 1 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.02 0.00 18 1 -0.03 -0.02 0.01 -0.00 0.01 -0.00 -0.00 0.02 -0.00 19 1 -0.02 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 20 1 0.45 -0.16 0.09 0.54 -0.20 0.06 -0.21 -0.00 0.09 21 1 0.17 -0.04 0.12 0.18 -0.01 0.16 0.49 -0.18 -0.01 31 32 33 A A A Frequencies -- 1263.0916 1275.6610 1283.5845 Red. masses -- 1.2440 1.5098 1.3222 Frc consts -- 1.1693 1.4476 1.2835 IR Inten -- 1.4557 3.5415 6.8914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.01 0.02 -0.00 -0.06 0.02 -0.04 2 14 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.00 3 6 0.01 -0.00 -0.00 0.03 0.00 -0.02 -0.07 0.04 0.05 4 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.04 -0.06 5 6 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.03 0.05 0.05 6 1 0.02 -0.01 -0.03 0.02 -0.00 -0.02 0.21 -0.19 -0.34 7 1 -0.01 -0.00 -0.00 -0.08 0.03 0.05 0.01 0.10 0.16 8 1 0.00 0.00 0.01 0.09 -0.02 0.11 -0.16 -0.03 -0.26 9 1 -0.02 -0.00 -0.04 -0.10 0.02 -0.13 0.34 -0.06 0.47 10 1 -0.01 0.01 0.00 -0.08 0.07 -0.01 0.22 -0.22 -0.06 11 1 -0.02 0.01 0.01 -0.04 0.00 0.03 0.23 -0.12 -0.05 12 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 13 6 -0.00 -0.01 -0.08 0.16 0.09 -0.01 0.02 0.02 -0.00 14 6 0.00 0.01 0.12 -0.09 0.00 0.00 -0.01 0.00 0.00 15 1 0.02 -0.34 -0.05 0.18 0.10 -0.08 0.03 0.01 -0.01 16 1 -0.00 -0.01 -0.21 -0.02 -0.31 0.02 -0.00 -0.04 -0.00 17 1 -0.02 0.33 -0.11 0.18 0.11 0.06 0.02 0.02 0.00 18 1 -0.25 -0.52 0.10 -0.42 -0.39 -0.02 -0.08 -0.08 0.00 19 1 0.26 0.53 -0.00 -0.43 -0.39 0.11 -0.07 -0.06 0.01 20 1 0.00 -0.01 0.01 -0.05 0.00 0.02 0.26 -0.11 0.04 21 1 0.05 -0.02 0.01 0.07 -0.02 -0.02 0.15 -0.01 0.08 34 35 36 A A A Frequencies -- 1288.0464 1345.3413 1351.0308 Red. masses -- 1.1980 1.3708 1.2657 Frc consts -- 1.1710 1.4618 1.3612 IR Inten -- 2.5301 1.5014 0.8292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.04 0.01 0.02 0.02 -0.01 -0.02 -0.02 2 14 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 3 6 0.04 0.02 -0.02 0.00 0.02 0.02 0.01 0.03 0.02 4 6 -0.02 -0.05 0.01 -0.09 0.00 -0.08 -0.04 0.01 -0.10 5 6 -0.03 -0.03 0.04 0.07 -0.08 -0.08 -0.03 0.02 0.09 6 1 0.23 -0.18 -0.35 -0.15 0.26 0.44 0.06 -0.03 -0.03 7 1 -0.26 0.17 0.27 -0.22 0.21 0.36 0.20 -0.28 -0.54 8 1 0.23 -0.11 0.23 0.23 -0.04 0.30 0.34 0.02 0.60 9 1 -0.15 0.04 -0.21 0.26 0.05 0.45 0.09 -0.03 0.09 10 1 -0.28 0.21 -0.04 -0.04 0.03 -0.00 -0.09 0.03 -0.07 11 1 0.09 -0.11 0.06 0.08 -0.08 0.04 0.14 -0.07 0.00 12 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.03 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 0.06 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 17 1 -0.03 -0.03 -0.01 -0.00 0.01 -0.01 0.01 0.01 0.00 18 1 0.11 0.11 -0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 19 1 0.05 0.03 -0.02 0.03 0.03 -0.01 -0.01 -0.00 0.00 20 1 -0.05 -0.04 0.07 -0.13 0.03 0.03 0.12 -0.07 0.01 21 1 0.46 -0.14 0.02 0.06 -0.03 -0.01 -0.08 0.06 0.07 37 38 39 A A A Frequencies -- 1417.8865 1450.2835 1453.8366 Red. masses -- 1.1932 1.0836 1.0822 Frc consts -- 1.4133 1.3429 1.3477 IR Inten -- 1.0863 7.7523 8.4974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.03 -0.00 -0.07 -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 0.01 -0.00 -0.00 -0.00 -0.02 0.02 -0.07 4 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 5 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 6 1 -0.01 -0.00 0.01 -0.08 -0.04 0.01 0.06 0.05 -0.02 7 1 0.00 0.00 -0.00 -0.05 0.03 -0.02 0.08 -0.05 0.02 8 1 -0.01 0.00 -0.01 -0.08 0.04 0.01 0.08 -0.03 -0.03 9 1 -0.01 0.00 -0.00 0.00 0.07 -0.02 0.01 -0.10 0.02 10 1 -0.02 -0.02 -0.04 0.02 0.01 0.02 0.34 0.22 0.55 11 1 0.01 0.04 -0.04 -0.01 -0.01 0.01 -0.17 -0.46 0.48 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 0.00 0.01 -0.01 0.00 14 6 -0.02 -0.13 0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 15 1 0.21 0.51 0.16 0.02 -0.03 -0.02 0.04 0.04 0.00 16 1 -0.14 0.54 -0.04 0.00 -0.00 -0.03 -0.01 0.03 -0.04 17 1 0.20 0.48 -0.25 -0.01 -0.04 0.03 -0.01 0.02 -0.02 18 1 -0.02 0.02 -0.02 -0.06 0.07 -0.08 -0.04 0.05 -0.06 19 1 -0.02 0.02 0.02 -0.06 0.08 0.07 -0.04 0.05 0.05 20 1 -0.01 -0.02 0.02 -0.31 -0.41 0.45 0.02 0.01 -0.02 21 1 -0.02 0.02 0.02 -0.05 0.39 0.55 -0.00 -0.01 -0.01 40 41 42 A A A Frequencies -- 1456.9399 1496.9203 1503.0585 Red. masses -- 1.0788 1.0801 1.0600 Frc consts -- 1.3491 1.4259 1.4109 IR Inten -- 6.9459 4.3309 7.8128 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -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 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 4 6 0.00 -0.00 -0.00 0.02 -0.06 -0.02 -0.01 0.01 0.01 5 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 6 1 -0.01 -0.00 0.00 0.30 0.30 -0.03 0.25 0.26 -0.02 7 1 -0.00 0.00 -0.01 0.31 -0.16 0.25 0.28 -0.14 0.21 8 1 -0.01 0.01 0.00 -0.41 0.21 0.28 0.10 -0.05 -0.06 9 1 0.00 0.01 -0.00 0.09 0.52 -0.05 -0.03 -0.11 0.01 10 1 0.04 0.03 0.07 0.00 0.01 0.01 -0.03 -0.02 -0.05 11 1 -0.03 -0.05 0.06 -0.01 -0.01 0.01 0.02 0.03 -0.04 12 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.04 0.07 -0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.00 14 6 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.04 0.01 -0.00 15 1 0.00 0.05 0.02 -0.10 0.07 0.08 0.37 -0.24 -0.30 16 1 -0.01 -0.03 -0.01 0.02 -0.09 0.01 -0.09 0.32 -0.02 17 1 -0.01 0.04 -0.03 -0.10 0.05 -0.09 0.39 -0.18 0.32 18 1 0.35 -0.38 0.45 -0.01 0.00 -0.01 0.04 0.01 0.03 19 1 0.33 -0.45 -0.41 -0.01 -0.00 0.01 0.04 0.01 -0.03 20 1 -0.06 -0.07 0.08 0.01 0.00 -0.01 -0.01 -0.03 0.02 21 1 -0.01 0.07 0.10 0.01 -0.01 -0.01 -0.00 0.02 0.03 43 44 45 A A A Frequencies -- 1506.5584 1510.4754 3007.6575 Red. masses -- 1.0803 1.0381 1.0698 Frc consts -- 1.4447 1.3954 5.7020 IR Inten -- 0.9403 9.1394 17.4491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 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 -0.01 -0.00 0.00 -0.00 0.01 0.01 -0.00 4 6 0.02 -0.04 -0.02 0.00 -0.00 -0.00 -0.01 -0.06 0.00 5 6 0.05 0.01 0.02 0.00 -0.00 0.00 0.02 0.03 -0.01 6 1 -0.26 -0.29 0.02 -0.02 -0.02 0.00 -0.02 0.03 -0.03 7 1 -0.31 0.15 -0.22 -0.03 0.02 -0.01 -0.24 -0.38 0.10 8 1 -0.33 0.17 0.20 -0.03 0.02 0.01 0.32 0.74 -0.19 9 1 0.08 0.40 -0.03 0.01 0.03 -0.00 -0.22 0.02 0.15 10 1 0.05 0.03 0.08 0.02 0.01 0.04 -0.04 -0.07 0.05 11 1 -0.03 -0.06 0.06 -0.02 -0.03 0.03 -0.03 -0.03 -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 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 14 6 -0.03 0.00 0.00 -0.00 -0.00 -0.05 -0.00 0.00 -0.00 15 1 0.27 -0.12 -0.20 -0.41 -0.25 0.07 0.01 -0.01 0.03 16 1 -0.06 0.21 -0.08 0.01 0.07 0.69 -0.02 -0.00 0.00 17 1 0.21 -0.13 0.20 0.45 0.25 0.04 0.01 -0.01 -0.02 18 1 0.02 0.02 0.01 -0.01 -0.05 0.00 -0.00 0.00 0.01 19 1 0.02 0.01 -0.01 0.01 0.05 -0.01 -0.00 0.00 -0.01 20 1 0.04 0.07 -0.07 -0.01 -0.01 0.01 0.00 0.01 0.01 21 1 0.01 -0.06 -0.09 0.01 0.01 0.02 0.04 0.08 -0.05 46 47 48 A A A Frequencies -- 3012.2747 3014.2264 3019.4090 Red. masses -- 1.0593 1.0622 1.0621 Frc consts -- 5.6632 5.6858 5.7051 IR Inten -- 11.4887 28.8597 15.2347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.02 -0.03 0.05 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 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.05 -0.03 -0.01 -0.02 0.00 -0.01 6 1 0.01 -0.01 0.01 0.23 -0.25 0.25 0.18 -0.18 0.19 7 1 0.01 0.02 -0.01 0.36 0.59 -0.15 0.08 0.14 -0.04 8 1 0.01 0.02 -0.01 0.14 0.31 -0.08 -0.01 -0.02 0.01 9 1 -0.02 0.00 0.01 -0.27 0.04 0.18 -0.04 0.01 0.03 10 1 0.00 0.01 -0.00 -0.02 -0.03 0.02 0.00 0.00 -0.00 11 1 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -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 -0.05 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 15 1 -0.03 0.03 -0.07 -0.00 0.00 -0.01 0.08 -0.07 0.16 16 1 -0.06 -0.01 0.00 0.01 0.00 -0.00 -0.16 -0.03 0.00 17 1 -0.03 0.04 0.06 -0.00 0.00 0.00 0.06 -0.08 -0.13 18 1 0.28 -0.32 -0.55 -0.01 0.02 0.03 0.01 -0.01 -0.02 19 1 0.31 -0.24 0.58 -0.01 0.01 -0.03 0.01 -0.01 0.02 20 1 0.00 0.01 0.01 0.00 0.02 0.01 -0.04 -0.24 -0.19 21 1 -0.01 -0.02 0.01 -0.11 -0.23 0.14 0.31 0.65 -0.39 49 50 51 A A A Frequencies -- 3022.2588 3027.6155 3043.0795 Red. masses -- 1.0376 1.0657 1.1004 Frc consts -- 5.5838 5.7555 6.0036 IR Inten -- 40.4166 14.0136 3.7192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -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 -0.03 0.06 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -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 0.06 -0.06 0.06 -0.02 0.02 -0.02 0.00 -0.00 0.00 7 1 0.00 0.01 -0.00 -0.03 -0.05 0.01 -0.00 -0.00 0.00 8 1 0.01 0.02 -0.00 -0.01 -0.03 0.00 0.00 0.00 -0.00 9 1 -0.02 0.00 0.02 -0.22 0.04 0.15 0.00 -0.00 -0.00 10 1 0.01 0.01 -0.01 0.40 0.64 -0.45 0.00 0.00 -0.00 11 1 -0.01 -0.01 -0.01 -0.20 -0.23 -0.23 -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 -0.00 -0.01 -0.09 14 6 -0.01 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 15 1 -0.22 0.19 -0.45 0.01 -0.01 0.01 -0.09 0.08 -0.18 16 1 0.54 0.09 -0.02 -0.01 -0.00 0.00 0.01 0.00 0.01 17 1 -0.22 0.27 0.44 0.00 -0.00 -0.01 0.08 -0.10 -0.16 18 1 -0.01 0.01 0.03 -0.00 0.00 0.01 -0.29 0.32 0.52 19 1 -0.02 0.01 -0.04 -0.01 0.00 -0.01 0.32 -0.24 0.54 20 1 -0.01 -0.08 -0.06 0.00 0.00 0.00 -0.00 -0.01 -0.01 21 1 0.10 0.21 -0.12 -0.00 -0.00 0.00 0.01 0.01 -0.01 52 53 54 A A A Frequencies -- 3053.1705 3058.3537 3076.4673 Red. masses -- 1.0921 1.1011 1.1015 Frc consts -- 5.9979 6.0680 6.1427 IR Inten -- 47.2141 47.8862 36.1820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -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 0.01 0.01 0.00 0.02 -0.01 -0.01 -0.00 4 6 -0.05 -0.00 0.03 -0.05 -0.02 0.03 -0.00 -0.00 0.00 5 6 -0.02 0.04 -0.04 0.01 -0.05 0.03 -0.00 -0.00 0.00 6 1 0.37 -0.37 0.39 -0.30 0.30 -0.31 -0.00 0.00 -0.00 7 1 -0.11 -0.16 0.04 0.22 0.35 -0.08 0.01 0.01 -0.00 8 1 0.04 0.13 -0.03 0.13 0.33 -0.07 0.00 0.01 -0.00 9 1 0.55 -0.10 -0.36 0.45 -0.08 -0.30 0.00 -0.00 -0.00 10 1 0.08 0.12 -0.09 0.04 0.07 -0.05 0.02 0.03 -0.03 11 1 -0.07 -0.08 -0.09 -0.11 -0.13 -0.14 0.05 0.06 0.07 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 -0.09 0.02 0.01 15 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.11 -0.11 0.27 16 1 0.00 0.00 0.00 0.02 0.00 -0.00 0.79 0.16 -0.02 17 1 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.16 -0.23 -0.38 18 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.05 -0.08 19 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 0.04 20 1 0.01 0.07 0.06 -0.02 -0.13 -0.12 0.01 0.05 0.04 21 1 -0.05 -0.11 0.07 0.04 0.08 -0.05 0.00 0.01 -0.01 55 56 57 A A A Frequencies -- 3080.4841 3082.3893 3083.4186 Red. masses -- 1.1001 1.0986 1.0960 Frc consts -- 6.1509 6.1500 6.1395 IR Inten -- 23.0491 31.8175 18.7250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.07 -0.04 2 14 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.02 0.03 0.01 -0.04 -0.06 -0.03 -0.01 -0.01 -0.00 4 6 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 6 1 0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.04 0.04 -0.04 7 1 0.00 0.01 -0.00 0.02 0.03 -0.01 0.08 0.13 -0.03 8 1 -0.03 -0.07 0.02 0.05 0.13 -0.03 0.02 0.05 -0.01 9 1 -0.03 0.01 0.02 0.06 -0.01 -0.04 0.03 -0.01 -0.02 10 1 -0.08 -0.14 0.11 0.16 0.25 -0.20 0.03 0.04 -0.03 11 1 -0.21 -0.23 -0.27 0.38 0.44 0.51 0.05 0.05 0.06 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 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.01 14 6 -0.01 -0.00 -0.07 0.00 -0.00 -0.04 0.01 -0.00 0.02 15 1 0.26 -0.23 0.52 0.14 -0.12 0.26 -0.08 0.07 -0.15 16 1 0.10 0.02 -0.02 -0.03 -0.01 -0.01 -0.08 -0.01 0.01 17 1 -0.20 0.25 0.38 -0.14 0.17 0.27 0.04 -0.05 -0.07 18 1 -0.07 0.08 0.13 -0.05 0.05 0.08 0.01 -0.01 -0.02 19 1 0.09 -0.07 0.15 0.05 -0.04 0.08 -0.02 0.02 -0.04 20 1 0.03 0.18 0.17 -0.00 -0.01 -0.01 0.11 0.64 0.60 21 1 0.02 0.04 -0.03 -0.00 -0.00 0.00 0.12 0.25 -0.17 ------------------- - 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 -- 859.783320 1342.333426 1613.986656 X 0.999284 0.037776 -0.002105 Y -0.037717 0.999018 0.023242 Z 0.002981 -0.023146 0.999728 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10074 0.06452 0.05366 Rotational constants (GHZ): 2.09907 1.34448 1.11819 Zero-point vibrational energy 472701.3 (Joules/Mol) 112.97832 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.73 99.88 206.52 213.04 299.28 (Kelvin) 361.90 379.63 406.94 473.45 575.91 716.59 854.70 929.92 1015.97 1018.94 1062.58 1129.72 1213.45 1223.87 1243.24 1338.87 1371.49 1409.01 1411.50 1469.21 1473.30 1514.12 1589.87 1700.90 1763.38 1817.31 1835.39 1846.79 1853.21 1935.65 1943.83 2040.02 2086.63 2091.75 2096.21 2153.73 2162.57 2167.60 2173.24 4327.35 4333.99 4336.80 4344.26 4348.36 4356.06 4378.31 4392.83 4400.29 4426.35 4432.13 4434.87 4436.35 Zero-point correction= 0.180042 (Hartree/Particle) Thermal correction to Energy= 0.189978 Thermal correction to Enthalpy= 0.190923 Thermal correction to Gibbs Free Energy= 0.144837 Sum of electronic and zero-point Energies= -625.854421 Sum of electronic and thermal Energies= -625.844485 Sum of electronic and thermal Enthalpies= -625.843541 Sum of electronic and thermal Free Energies= -625.889626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.213 36.792 96.995 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.012 Vibrational 117.436 30.830 27.413 Vibration 1 0.597 1.973 4.448 Vibration 2 0.598 1.969 4.170 Vibration 3 0.616 1.910 2.756 Vibration 4 0.617 1.905 2.697 Vibration 5 0.641 1.828 2.061 Vibration 6 0.664 1.760 1.720 Vibration 7 0.670 1.739 1.636 Vibration 8 0.682 1.705 1.516 Vibration 9 0.712 1.617 1.265 Vibration 10 0.766 1.470 0.962 Vibration 11 0.854 1.254 0.663 Vibration 12 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.239659D-66 -66.620407 -153.399155 Total V=0 0.156056D+17 16.193281 37.286407 Vib (Bot) 0.812955D-80 -80.089934 -184.413887 Vib (Bot) 1 0.342559D+01 0.534735 1.231273 Vib (Bot) 2 0.297102D+01 0.472906 1.088907 Vib (Bot) 3 0.141524D+01 0.150831 0.347301 Vib (Bot) 4 0.137019D+01 0.136781 0.314950 Vib (Bot) 5 0.955594D+00 -0.019727 -0.045422 Vib (Bot) 6 0.775374D+00 -0.110489 -0.254410 Vib (Bot) 7 0.734718D+00 -0.133879 -0.308268 Vib (Bot) 8 0.678743D+00 -0.168294 -0.387512 Vib (Bot) 9 0.568139D+00 -0.245546 -0.565390 Vib (Bot) 10 0.445189D+00 -0.351456 -0.809257 Vib (Bot) 11 0.330558D+00 -0.480752 -1.106973 Vib (Bot) 12 0.252898D+00 -0.597055 -1.374771 Vib (V=0) 0.529363D+03 2.723754 6.271675 Vib (V=0) 1 0.396189D+01 0.597902 1.376720 Vib (V=0) 2 0.351280D+01 0.545654 1.256414 Vib (V=0) 3 0.200097D+01 0.301240 0.693632 Vib (V=0) 4 0.195857D+01 0.291939 0.672214 Vib (V=0) 5 0.157850D+01 0.198244 0.456474 Vib (V=0) 6 0.142261D+01 0.153085 0.352492 Vib (V=0) 7 0.138871D+01 0.142613 0.328377 Vib (V=0) 8 0.134303D+01 0.128084 0.294925 Vib (V=0) 9 0.125682D+01 0.099274 0.228587 Vib (V=0) 10 0.116947D+01 0.067990 0.156553 Vib (V=0) 11 0.109939D+01 0.041152 0.094756 Vib (V=0) 12 0.106032D+01 0.025436 0.058570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.603402D+08 7.780607 17.915509 Rotational 0.488563D+06 5.688920 13.099223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000326 0.000001065 -0.000000776 2 14 -0.000000591 0.000000065 -0.000000565 3 6 -0.000000767 -0.000001208 0.000000247 4 6 0.000000057 -0.000000671 0.000000662 5 6 0.000000423 0.000000606 -0.000000126 6 1 0.000001000 0.000001042 0.000000079 7 1 -0.000000306 0.000000450 -0.000000823 8 1 0.000000864 -0.000000358 0.000001355 9 1 0.000000019 -0.000001010 0.000000988 10 1 -0.000001456 -0.000001490 -0.000000111 11 1 -0.000000685 -0.000001731 0.000000886 12 9 -0.000001643 -0.000000021 -0.000001893 13 6 -0.000000377 -0.000000052 -0.000000452 14 6 0.000000562 0.000000016 0.000000769 15 1 0.000001267 0.000000676 0.000000705 16 1 0.000000710 -0.000000050 0.000000838 17 1 0.000000591 -0.000000751 0.000001349 18 1 -0.000000294 0.000000744 -0.000001026 19 1 -0.000000988 -0.000000692 -0.000000406 20 1 0.000000181 0.000001807 -0.000001468 21 1 0.000001110 0.000001563 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000882 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C 0.8313419888200 -0.0289314773699 1.4008510527700 Si -0.3045616787791 0.4422410634936 -0.0277959524740 C 0.7768568801612 -0.2761527940682 -1.3988014561230 C 1.8669825359432 -1.0708034280256 -0.6354705734123 C 2.1711467996322 -0.3556498985366 0.6967785508482 H 2.8292632239000 -0.9598754100906 1.3270734227539 H 2.7059551577190 0.5771352049153 0.4877723226640 H 1.4963318437097 -2.0789042828983 -0.4189326277830 H 2.7741042735473 -1.1943716684619 -1.2330242221386 H 1.2273161879111 0.5541219646035 -1.9527246364912 H 0.2487416804304 -0.8924956695167 -2.1288150583532 F -0.3679405547935 2.0634972106362 -0.1773822424643 C -2.0879524717360 -0.1327445609159 0.0633899153404 C -2.2816366158264 -1.6552668557848 0.1549579355838 H -1.8161352431106 -2.0693105260150 1.0527786623888 H -3.3414944847556 -1.9186153432188 0.1896490859809 H -1.8481051222183 -2.1707318108797 -0.7058864265720 H -2.5569794883209 0.3589950718690 0.9228134454224 H -2.6062931282052 0.2593599903296 -0.8187088651287 H 0.9324977701368 0.7485782779374 2.1603451687239 H 0.4455015672246 -0.9210871099045 1.9064311514033 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.538592 Inertia moments : X= 859.78332 , Y= 1342.33343 , Z= 1613.98666 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 QUARTIC force constant i= 48,j= 48,k= 57,l= 57 - Fjjii is NULL while Fiijj = 9.33948674 cm^-1 WARNING: Unreliable CUBIC force constant i= 47,j= 50,k= 52 - Fjik is NULL while MEAN(Fijk,Fjik) = -1.80824277 cm^-1 WARNING: Unreliable CUBIC force constant i= 47,j= 27,k= 56 - Fjik = 1.62931966 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 47,j= 15,k= 57 - Fjik is NULL while Fijk = -1.60727310 cm^-1 WARNING: Unreliable CUBIC force constant i= 42,j= 53,k= 54 - Fjik = 2.25430981 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 41,j= 16,k= 54 - Fjik = -0.81351123 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 40,j= 25,k= 49 - Fjik = 0.56999537 cm^-1 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 39,j= 39,k= 51,l= 51 - Fjjii is NULL while Fiijj = 0.78919856 cm^-1 WARNING: Unreliable CUBIC force constant i= 38,j= 36,k= 41 - Fjik is NULL while Fijk = -0.42274584 cm^-1 WARNING: Unreliable QUARTIC force constant i= 36,j= 36,k= 57,l= 57 - Fjjii = -4.36450479 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 35,j= 15,k= 47 - Fjik is NULL while Fijk = -0.39678532 cm^-1 WARNING: Unreliable CUBIC force constant i= 33,j= 48,k= 52 - Fjik = 1.06100151 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 31,j= 45,k= 55 - Fjik is NULL while MEAN(Fijk,Fjik) = -1.08928449 cm^-1 WARNING: Unreliable CUBIC force constant i= 30,j= 31,k= 57 - Fjik = -1.28525035 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 27,j= 27,k= 47,l= 47 - Fjjii is NULL while Fiijj = 1.38879650 cm^-1 WARNING: Unreliable CUBIC force constant i= 27,j= 21,k= 31 - Fjik is NULL while Fijk = -0.24872404 cm^-1 WARNING: Unreliable QUARTIC force constant i= 26,j= 26,k= 49,l= 49 - Fjjii is NULL while Fiijj = 1.97985634 cm^-1 WARNING: Unreliable QUARTIC force constant i= 23,j= 23,k= 49,l= 49 - Fjjii is NULL while Fiijj = 1.04350201 cm^-1 WARNING: Unreliable CUBIC force constant i= 23,j= 29,k= 29 - Fjik = -0.24959493 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 22,j= 17,k= 55 - Fjik = 0.63191312 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 20,j= 15,k= 41 - Fjik = -0.26054582 cm^-1 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 19,j= 19,k= 53,l= 53 - Fjjii is NULL while Fiijj = 2.76499588 cm^-1 WARNING: Unreliable QUARTIC force constant i= 18,j= 18,k= 32,l= 32 - Fjjii is NULL while Fiijj = 0.93170209 cm^-1 WARNING: Unreliable CUBIC force constant i= 18,j= 22,k= 22 - Fjik = -0.21072125 cm^-1 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 49,l= 49 - Fjjii is NULL while Fiijj = 1.42444035 cm^-1 WARNING: Unreliable CUBIC force constant i= 17,j= 22,k= 55 - Fjik = 0.63259765 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 20,l= 20 - Fjjii = 0.49524768 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 16,j= 41,k= 54 - Fjik = -0.81482685 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 15,j= 20,k= 41 - Fjik = -0.25983248 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 15,j= 15,k= 44 - Fjik = 0.27480480 cm^-1 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 32,l= 32 - Fjjii is NULL while Fiijj = 0.72123896 cm^-1 WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 16,l= 16 - Fjjii = 0.16964482 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 13,j= 13,k= 27,l= 27 - Fjjii is NULL while Fiijj = -0.29030668 cm^-1 WARNING: Unreliable QUARTIC force constant i= 13,j= 13,k= 18,l= 18 - Fjjii is NULL while Fiijj = -0.35373579 cm^-1 WARNING: Unreliable CUBIC force constant i= 13,j= 11,k= 14 - Fjik = 0.09791696 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 13,j= 9,k= 50 - Fjik is NULL while Fijk = 0.21227234 cm^-1 WARNING: Unreliable CUBIC force constant i= 13,j= 5,k= 53 - Fjik is NULL while Fijk = -0.25057134 cm^-1 WARNING: Unreliable CUBIC force constant i= 13,j= 4,k= 24 - Fjik is NULL while Fijk = -0.10558279 cm^-1 WARNING: Unreliable QUARTIC force constant i= 11,j= 11,k= 21,l= 21 - Fjjii = 0.22825994 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 11,j= 13,k= 14 - Fjik = 0.09746747 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 11,j= 8,k= 17 - Fjik = -0.09216264 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 11,j= 4,k= 47 - Fjik is NULL while Fijk = -0.16173845 cm^-1 WARNING: Unreliable CUBIC force constant i= 11,j= 3,k= 35 - Fjik is NULL while Fijk = 0.11423542 cm^-1 WARNING: Unreliable CUBIC force constant i= 10,j= 25,k= 41 - Fjik = -0.20306711 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 10,j= 9,k= 15 - Fjik = -0.09274743 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 9,j= 9,k= 15 - Fjik = 0.09363863 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 9,j= 6,k= 22 - Fjik is NULL while Fijk = 0.09679181 cm^-1 WARNING: Unreliable CUBIC force constant i= 9,j= 5,k= 52 - Fjik = 0.22918120 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 5,j= 9,k= 52 - Fjik = 0.22971482 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 5,j= 4,k= 55 - Fjik is NULL while Fijk = -0.30773061 cm^-1 WARNING: Unreliable CUBIC force constant i= 4,j= 43,k= 44 - Fjik = 0.27816066 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 4,j= 10,k= 21 - Fjik = 0.09670723 cm^-1 while MEAN(Fijk,Fjik) is NULL Data for Electric Dipole ------------------------ Property available. WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 14,j= 32 - Pji(X) is NULL while Pij(X) = -0.00371404 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 12,j= 17 - Pji(X) is NULL while Pij(X) = -0.00371647 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 10,j= 36 - Pji(Z) = -0.00370897 while Pij(Z) is NULL WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 9,j= 47 - Pji(X) = 0.00374110 while Pij(X) is NULL WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 7,j= 17 - Pji(Z) = 0.00372403 while Pij(Z) is NULL WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 5,j= 21 - Pji(Z) is NULL while Pij(Z) = 0.00371636 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 4,j= 41 - Pji(Z) is NULL while Pij(Z) = 0.00371091 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 3,j= 46 - Pji(Y) is NULL while Pij(Y) = 0.00371624 ================================================== 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 0.112076D-02 0.000000D+00 3 0.223647D-02 0.146507D-02 0.000000D+00 4 0.000000D+00 0.281746D-02 0.602393D-02 0.000000D+00 5 0.845598D-02 0.635467D-02 -0.168295D-02 0.131270D-02 0.000000D+00 6 -0.568135D-02 0.854677D-02 -0.696534D-02 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 -0.112167D-02 0.000000D+00 8 -0.201634D-02 -0.202776D-01 0.114348D-01 -0.291718D-02 -0.713654D-02 9 -0.228705D-02 -0.132825D-01 -0.250879D-01 0.291255D-02 -0.284278D-02 10 -0.246567D-01 0.497624D-02 0.000000D+00 -0.359615D-02 -0.101203D-01 11 0.892669D-02 0.000000D+00 0.126204D-02 0.000000D+00 -0.106864D-01 12 0.000000D+00 0.000000D+00 0.197663D-02 0.000000D+00 0.000000D+00 13 -0.354249D-02 0.579045D-02 -0.246339D-02 0.000000D+00 -0.498511D-02 14 -0.263418D-02 0.379919D-01 0.234064D-01 0.262804D+00 -0.498065D-02 15 -0.160012D+00 0.242005D+00 0.810910D-01 -0.415364D-01 -0.537012D-01 16 0.169120D-01 -0.129978D+00 -0.361382D+00 0.394448D-01 0.984471D-01 17 0.830047D-01 0.388912D-01 -0.138062D+00 0.183842D-01 -0.439428D+00 18 -0.115625D+00 -0.150843D+00 -0.109852D+00 0.338249D-02 -0.149816D-01 19 0.794848D-01 0.602520D+00 -0.405796D+00 0.792655D-01 0.109126D+00 20 0.757191D+00 0.185223D-01 0.184820D+00 0.377901D-01 0.241094D-01 21 0.163808D+00 -0.396092D+00 -0.546942D+00 0.928023D-01 0.138748D-01 22 0.173301D-01 0.664722D-01 -0.368106D-01 0.755811D-02 0.822213D-01 23 0.911845D-01 0.973442D-01 -0.497429D-01 0.150017D-01 -0.424209D+00 24 -0.156553D+00 -0.130839D+00 0.649630D-01 -0.228309D-01 0.424310D-02 25 0.103759D+00 -0.696986D-01 0.823653D-01 0.000000D+00 0.244762D+00 26 -0.167841D-01 -0.664874D-01 -0.269041D-01 0.456421D-02 0.453605D-01 27 0.109334D-02 -0.345876D-02 0.292309D-01 0.123756D+00 0.115516D-01 28 -0.243592D-01 0.159306D+00 -0.961975D-01 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-0.650433D-02 0.180225D-01 -0.183372D-01 51 -0.815901D-02 0.238511D-01 -0.992552D-02 -0.146627D-01 -0.278820D-01 52 0.567595D-02 0.419543D-02 -0.920946D-02 0.148631D-01 -0.104669D-01 53 -0.120051D-01 -0.714452D-02 0.738597D-02 0.290420D-02 0.845477D-02 54 0.276462D-01 0.290556D-01 0.537052D-02 -0.162478D-01 -0.528762D-01 55 0.745325D-02 0.257553D-02 -0.735177D-02 0.218220D-01 -0.229047D-01 56 0.282043D-02 0.362167D-02 -0.278493D-01 -0.656729D-02 -0.362511D-01 57 0.682665D-02 -0.425026D-01 -0.681440D-02 -0.241406D-01 0.110629D+00 26 27 28 29 30 26 0.000000D+00 27 0.134150D-01 0.000000D+00 28 0.351420D-01 0.000000D+00 0.000000D+00 29 0.134392D-02 0.754112D-02 -0.417855D+00 0.000000D+00 30 -0.723486D-01 0.751602D-02 -0.148542D-01 0.487137D-01 0.000000D+00 31 -0.600013D-01 -0.510720D-02 0.817988D-01 -0.664557D-02 0.218448D-01 32 0.556692D-01 0.901811D-02 -0.188580D-02 0.127638D+00 0.525091D-02 33 0.202167D+00 0.207150D-01 0.200650D-01 -0.185516D-01 0.646888D-01 34 -0.428674D-01 -0.208535D+00 0.432713D-01 0.642182D-01 0.194080D-01 35 -0.150496D+00 0.669512D-01 -0.437532D-02 -0.215137D-01 -0.126828D-01 36 0.873789D-02 0.250471D-01 0.255701D+00 0.667232D-02 0.148986D+00 37 -0.634805D-01 0.777311D-02 0.254134D-01 -0.162437D+00 -0.276097D-01 38 0.141631D-01 0.159636D-01 0.811307D-01 0.182851D-01 -0.221785D+00 39 0.242096D-01 -0.851950D-02 -0.192073D-01 -0.228362D-01 -0.267404D-01 40 -0.552924D-01 -0.326018D-01 0.319409D-01 0.173228D-01 -0.263639D+00 41 0.491147D-01 -0.819826D-01 0.563675D-01 -0.210453D-01 -0.239824D+00 42 -0.945826D-01 -0.209471D+00 0.199215D-01 0.141599D+00 -0.387455D-02 43 -0.791078D-01 0.280024D+00 0.252998D-01 -0.823098D-01 -0.123317D+00 44 0.246890D-02 -0.916634D-01 0.371156D-02 -0.300345D+00 0.422689D-01 45 0.525982D-01 0.326444D+00 0.201783D-01 0.453884D-01 0.502436D-01 46 -0.735188D-01 0.996533D-01 0.756369D-02 0.235822D+00 0.154763D-02 47 -0.647544D-01 0.188446D-01 -0.162870D+00 -0.617078D-02 -0.703704D-02 48 -0.283223D-01 -0.135805D-01 0.411127D-02 -0.808649D-01 0.814592D-02 49 -0.827550D-01 -0.555701D-02 -0.138212D-01 -0.616532D-02 0.558080D-01 50 -0.179279D-02 -0.449893D-01 -0.163349D-02 0.250451D-01 0.280467D-02 51 -0.638866D-02 -0.170616D-01 -0.250072D-01 -0.792198D-01 0.297060D-01 52 0.577191D-02 -0.473676D-02 -0.522237D-01 0.404529D-01 0.621542D-01 53 0.459983D-02 0.175658D+00 0.000000D+00 0.851325D-01 0.663317D-02 54 0.176020D-01 -0.210907D+00 -0.619102D-01 0.480873D-01 0.518497D-01 55 0.220038D-01 0.214588D+00 -0.371117D-01 -0.612438D-01 0.365315D-01 56 -0.301176D-02 -0.181384D+00 -0.424570D-01 -0.246332D-01 0.305450D-01 57 0.251936D-01 -0.642813D-01 0.109213D+00 -0.278341D-02 -0.930810D-01 31 32 33 34 35 31 0.000000D+00 32 -0.134960D-01 0.000000D+00 33 0.271501D-01 -0.231545D-01 0.000000D+00 34 -0.674622D-01 0.341771D-01 0.881950D-01 0.000000D+00 35 -0.115447D+00 0.000000D+00 0.265981D+00 0.195536D-02 0.000000D+00 36 -0.701527D-02 0.109737D+00 -0.601975D-02 0.354389D-01 -0.339931D-02 37 0.129485D+00 0.175494D-01 0.387127D-01 0.722262D-01 -0.118753D-01 38 -0.708551D-02 0.875687D-01 -0.938268D-02 0.715790D-01 -0.837769D-02 39 -0.151685D-01 0.219158D-01 0.407482D-02 0.531202D-01 0.940110D-02 40 0.221410D-01 0.173561D+00 -0.107002D-02 -0.431404D-01 0.487639D-01 41 -0.115261D+00 0.131262D+00 0.156295D-02 -0.100933D+00 -0.739417D-01 42 0.126429D+00 -0.143189D-01 -0.127038D+00 -0.127656D+00 0.173707D+00 43 0.718005D-01 0.956597D-01 -0.194592D+00 0.263648D+00 0.592881D-01 44 0.379887D-01 -0.714403D-01 -0.761413D-01 -0.537469D-01 0.114958D+00 45 -0.341201D-01 -0.101362D+00 0.963352D-01 0.219712D+00 -0.158954D+00 46 0.863995D-01 -0.297824D-01 -0.163693D+00 0.156360D+00 0.163910D+00 47 0.138538D-01 -0.175766D+00 -0.470563D-01 0.193780D-01 0.730495D-01 48 -0.816539D-01 0.193481D-02 -0.196963D+00 0.299531D-01 0.207656D+00 49 0.444810D-01 0.881500D-01 -0.279213D+00 0.130900D+00 0.394536D+00 50 0.400036D-01 -0.689972D-01 0.833605D-02 -0.217771D+00 0.904302D-01 51 -0.543706D-01 0.655845D-01 -0.265829D-01 -0.966767D-01 0.278501D-01 52 0.905309D-02 0.171954D+00 0.249287D-01 0.848185D-01 -0.460283D-01 53 0.273246D-01 0.657254D-01 0.351608D-01 -0.294550D+00 0.736403D-01 54 -0.209563D-01 0.125308D+00 0.177041D+00 -0.689865D-02 -0.263837D+00 55 -0.450486D-01 0.172769D+00 0.172888D+00 -0.116352D+00 -0.211241D+00 56 0.110092D-01 0.114334D+00 -0.748643D-01 -0.313554D-01 0.657590D-01 57 -0.206270D-01 -0.282073D+00 0.137754D+00 -0.577876D-01 -0.100116D+00 36 37 38 39 40 36 0.000000D+00 37 0.167490D+00 0.000000D+00 38 0.126218D-01 -0.376961D-02 0.000000D+00 39 0.269033D+00 0.294142D-02 -0.947912D-01 0.000000D+00 40 -0.765664D-01 -0.292568D-01 0.512738D-01 0.350024D-02 0.000000D+00 41 0.469517D-01 -0.363280D-01 -0.110445D+00 0.522192D-01 -0.236758D+00 42 0.175286D-01 -0.307707D-01 0.262168D-01 0.128952D+00 0.275037D+00 43 -0.643563D-01 0.481814D-01 0.183987D+00 0.599430D-01 0.130049D+00 44 -0.271740D-02 -0.229406D-01 0.169132D+00 0.206137D-01 0.768140D-01 45 -0.647642D-01 0.258035D-01 0.328901D-01 0.751141D-02 -0.880115D-01 46 0.120861D-01 0.205794D-01 -0.134581D+00 0.405788D-01 0.493819D-01 47 -0.373136D-02 0.585231D-01 0.000000D+00 0.516480D-01 -0.475366D-01 48 -0.371166D-01 -0.102238D-01 -0.696962D-01 -0.586599D-01 -0.305164D+00 49 0.722448D-02 -0.331404D-01 -0.855572D-02 0.713536D-01 -0.865093D-01 50 -0.360436D+00 -0.658635D-01 -0.171422D+00 0.345476D-01 0.267421D-01 51 0.494969D+00 -0.500517D-01 0.545482D-01 0.914407D-01 -0.116644D+00 52 -0.260355D+00 -0.362942D-01 -0.137618D+00 0.124102D+00 -0.384200D+00 53 -0.774877D-01 -0.617997D-01 -0.605124D-01 0.221520D-01 -0.209781D-01 54 -0.116111D-01 -0.196201D-01 0.187781D+00 0.249896D+00 0.826608D-01 55 -0.260033D-01 -0.396978D-01 0.448255D-02 0.237612D+00 0.201526D+00 56 -0.648972D-01 -0.215619D-01 -0.744050D-01 0.182145D+00 0.118655D-01 57 -0.225230D-01 0.427563D-01 -0.116315D+00 -0.493199D+00 0.651844D-01 41 42 43 44 45 41 0.000000D+00 42 -0.109506D+00 0.000000D+00 43 -0.164149D+00 0.612678D-02 0.000000D+00 44 -0.811325D-01 0.740146D-02 -0.105033D+00 0.000000D+00 45 0.380181D-01 -0.330657D-01 0.411683D-01 -0.854112D-01 0.000000D+00 46 -0.138156D+00 -0.221018D-01 0.933766D-02 0.329490D-02 -0.227489D-01 47 0.289725D-01 0.492045D-01 -0.530792D-01 -0.173670D+00 0.520475D-01 48 0.717272D-01 0.158901D+00 0.139166D+00 0.587824D-01 -0.534562D-01 49 0.160279D+00 -0.285257D+00 -0.273701D+00 -0.914628D-01 0.826603D-01 50 -0.769289D-01 0.560665D-01 -0.848098D-01 -0.588758D-01 -0.100444D+00 51 0.315099D+00 0.107063D+00 0.474883D-01 -0.246850D-01 -0.453502D-01 52 0.329410D+00 -0.102603D+00 0.139215D+00 -0.741747D-01 -0.101234D+00 53 0.778495D-01 0.747215D-01 -0.122261D+00 0.770338D-01 0.627813D-02 54 -0.131854D+00 -0.160148D+00 -0.212317D+00 0.551607D-01 0.187622D+00 55 -0.104978D+00 -0.201680D+00 -0.196191D+00 -0.235618D-02 -0.142829D+00 56 -0.849179D-01 -0.642672D-01 0.176067D+00 -0.549150D-02 -0.938498D-01 57 0.143682D+00 -0.136955D+00 -0.347741D-01 -0.191146D+00 0.663020D-01 46 47 48 49 50 46 0.000000D+00 47 0.120343D-01 0.000000D+00 48 0.549966D-01 -0.644424D-01 0.000000D+00 49 -0.497853D-01 -0.629479D-01 0.102266D+00 0.000000D+00 50 -0.415001D-02 0.470422D-01 -0.124504D-01 -0.206054D-01 0.000000D+00 51 0.827835D-01 -0.106946D+00 0.694851D-01 0.177607D+00 0.108473D+00 52 0.832511D-01 0.154553D+00 0.111868D+00 0.289851D+00 0.441759D-02 53 0.827793D-02 0.225852D+00 0.260439D-01 0.328113D-01 0.404511D-01 54 0.157347D+00 0.147605D+00 0.105201D+00 0.597433D-01 0.158354D+00 55 0.685309D-01 -0.259018D+00 0.108117D+00 0.867649D-01 -0.151371D+00 56 0.731716D-01 -0.192208D+00 -0.129845D-01 -0.989874D-01 -0.121567D+00 57 -0.202722D+00 -0.582510D-01 0.794047D-01 0.379021D+00 -0.453020D-01 51 52 53 54 55 51 0.000000D+00 52 -0.276698D-01 0.000000D+00 53 0.508103D-01 -0.117622D-01 0.000000D+00 54 -0.741592D-01 -0.238435D+00 -0.416086D-01 0.000000D+00 55 -0.215484D+00 -0.201571D+00 0.351478D-01 -0.233854D-01 0.000000D+00 56 0.251668D-02 0.130772D+00 0.197245D+00 -0.145102D+00 0.494141D-01 57 -0.113279D+00 -0.314157D+00 -0.407081D-02 -0.121257D-01 0.728319D-01 56 57 56 0.000000D+00 57 -0.521018D-02 0.000000D+00 1539 Coriolis couplings larger than .100D-02 along the X axis 1525 Coriolis couplings larger than .100D-02 along the Y axis 1524 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.626034D+03 : : (cm-1): -0.285242D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 2 1 0.00112 x 3 1 0.00224 x 3 2 0.00147 x 4 2 0.00282 x 4 3 0.00602 x 5 1 0.00846 x 5 2 0.00635 x 5 3 -0.00168 x 5 4 0.00131 x 6 1 -0.00568 x 6 2 0.00855 x 6 3 -0.00697 x 7 4 -0.00112 x 8 1 -0.00202 x 8 2 -0.02028 x 8 3 0.01143 x 8 4 -0.00292 x 8 5 -0.00714 x 8 6 -0.00233 x 9 1 -0.00229 x 9 2 -0.01328 x 9 3 -0.02509 x 9 4 0.00291 x 9 5 -0.00284 x 9 7 0.00997 x 10 1 -0.02466 x 10 2 0.00498 x 10 4 -0.00360 x 10 5 -0.01012 x 10 6 0.00532 x 10 7 -0.00208 x 10 9 0.00121 x 11 1 0.00893 x 11 3 0.00126 x 11 5 -0.01069 x 11 7 -0.00131 x 11 8 -0.00259 x 11 9 -0.00140 x 11 10 -0.00279 x 12 3 0.00198 x 12 7 0.02687 x 13 1 -0.00354 x 13 2 0.00579 x 13 3 -0.00246 x 13 5 -0.00499 x 13 6 -0.01868 x 13 7 -0.00117 x 13 8 -0.00553 x 13 10 0.00102 x 14 1 -0.00263 x 14 2 0.03799 x 14 3 0.02341 x 14 4 0.26280 x 14 5 -0.00498 x 14 6 -0.02758 x 14 8 0.01299 x 14 9 -0.09746 x 14 10 0.04570 x 14 11 -0.00600 x 14 12 -0.09985 x 14 13 0.01768 x 15 1 -0.16001 x 15 2 0.24201 x 15 3 0.08109 x 15 4 -0.04154 x 15 5 -0.05370 x 15 6 -0.32967 x 15 7 -0.07928 x 15 8 -0.02927 x 15 9 0.01050 x 15 10 -0.04086 x 15 11 -0.01665 x 15 12 0.01129 x 15 13 0.17216 x 15 14 -0.02973 x 16 1 0.01691 x 16 2 -0.12998 x 16 3 -0.36138 x 16 4 0.03944 x 16 5 0.09845 x 16 6 -0.18626 x 16 7 0.11550 x 16 8 0.00469 x 16 9 -0.00108 x 16 10 -0.00609 x 16 11 -0.03530 x 16 13 0.08916 x 16 14 0.03326 x 16 15 -0.00593 x 17 1 0.08300 x 17 2 0.03889 x 17 3 -0.13806 x 17 4 0.01838 x 17 5 -0.43943 x 17 6 -0.09476 x 17 7 0.03003 x 17 8 -0.08663 x 17 9 -0.02342 x 17 10 -0.05877 x 17 11 0.07276 x 17 12 0.00721 x 17 13 0.09603 x 17 14 0.00646 x 17 15 0.00732 x 17 16 0.00352 x 18 1 -0.11563 x 18 2 -0.15084 x 18 3 -0.10985 x 18 4 0.00338 x 18 5 -0.01498 x 18 7 -0.68666 x 18 8 -0.03421 x 18 9 -0.01329 x 18 10 -0.05729 x 18 11 0.03741 x 18 12 -0.00218 x 18 13 -0.00659 x 18 14 0.03185 x 18 15 0.00205 x 18 17 -0.00199 x 19 1 0.07948 x 19 2 0.60252 x 19 3 -0.40580 x 19 4 0.07927 x 19 5 0.10913 x 19 6 0.04214 x 19 7 -0.06901 x 19 8 0.26436 x 19 9 -0.00139 x 19 10 -0.00829 x 19 11 -0.02845 x 19 12 0.00631 x 19 13 -0.09015 x 19 14 -0.03180 x 19 15 0.01333 x 19 16 0.00336 x 19 17 0.02583 x 19 18 -0.00271 x 20 1 0.75719 x 20 2 0.01852 x 20 3 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0.04920 z 47 43 -0.05308 z 47 44 -0.17367 z 47 45 0.05205 z 47 46 0.01203 z 48 1 -0.01486 z 48 2 -0.01680 z 48 3 0.00146 z 48 4 -0.04609 z 48 6 -0.00329 z 48 7 0.00107 z 48 8 0.00190 z 48 9 -0.07529 z 48 10 0.00382 z 48 11 -0.04129 z 48 12 -0.03820 z 48 13 -0.00568 z 48 14 0.00285 z 48 15 0.02453 z 48 16 -0.04314 z 48 17 0.01342 z 48 18 0.03943 z 48 19 0.03534 z 48 20 0.03242 z 48 21 -0.01890 z 48 23 0.05009 z 48 24 -0.03428 z 48 25 -0.00283 z 48 26 -0.02832 z 48 27 -0.01358 z 48 28 0.00411 z 48 29 -0.08086 z 48 30 0.00815 z 48 31 -0.08165 z 48 32 0.00193 z 48 33 -0.19696 z 48 34 0.02995 z 48 35 0.20766 z 48 36 -0.03712 z 48 37 -0.01022 z 48 38 -0.06970 z 48 39 -0.05866 z 48 40 -0.30516 z 48 41 0.07173 z 48 42 0.15890 z 48 43 0.13917 z 48 44 0.05878 z 48 45 -0.05346 z 48 46 0.05500 z 48 47 -0.06444 z 49 1 0.00372 z 49 3 -0.01468 z 49 4 -0.08532 z 49 6 -0.01800 z 49 7 -0.00241 z 49 8 0.03739 z 49 9 -0.15530 z 49 10 0.01937 z 49 12 0.00393 z 49 13 0.00575 z 49 15 0.06256 z 49 16 -0.06037 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50 33 0.00834 z 50 34 -0.21777 z 50 35 0.09043 z 50 36 -0.36044 z 50 37 -0.06586 z 50 38 -0.17142 z 50 39 0.03455 z 50 40 0.02674 z 50 41 -0.07693 z 50 42 0.05607 z 50 43 -0.08481 z 50 44 -0.05888 z 50 45 -0.10044 z 50 46 -0.00415 z 50 47 0.04704 z 50 48 -0.01245 z 50 49 -0.02061 z 51 1 -0.05207 z 51 2 0.05851 z 51 3 0.05582 z 51 4 -0.01049 z 51 5 -0.06220 z 51 6 -0.00408 z 51 7 -0.00422 z 51 8 0.05085 z 51 9 0.01948 z 51 10 -0.01716 z 51 11 -0.23608 z 51 12 -0.02628 z 51 13 -0.05094 z 51 14 0.06453 z 51 15 0.00802 z 51 16 0.01290 z 51 17 -0.00981 z 51 18 0.00119 z 51 19 0.03056 z 51 20 0.01327 z 51 21 -0.00816 z 51 22 0.02385 z 51 23 -0.00993 z 51 24 -0.01466 z 51 25 -0.02788 z 51 26 -0.00639 z 51 27 -0.01706 z 51 28 -0.02501 z 51 29 -0.07922 z 51 30 0.02971 z 51 31 -0.05437 z 51 32 0.06558 z 51 33 -0.02658 z 51 34 -0.09668 z 51 35 0.02785 z 51 36 0.49497 z 51 37 -0.05005 z 51 38 0.05455 z 51 39 0.09144 z 51 40 -0.11664 z 51 41 0.31510 z 51 42 0.10706 z 51 43 0.04749 z 51 44 -0.02469 z 51 45 -0.04535 z 51 46 0.08278 z 51 47 -0.10695 z 51 48 0.06949 z 51 49 0.17761 z 51 50 0.10847 z 52 1 0.01597 z 52 2 -0.02821 z 52 3 -0.04848 z 52 4 0.02162 z 52 5 0.02985 z 52 6 0.02649 z 52 7 0.01066 z 52 9 0.00737 z 52 10 -0.01576 z 52 11 0.10890 z 52 12 0.00796 z 52 13 0.10474 z 52 14 -0.04471 z 52 15 0.01063 z 52 16 0.01614 z 52 17 0.00512 z 52 18 0.00791 z 52 19 0.03356 z 52 20 -0.04491 z 52 21 0.00568 z 52 22 0.00420 z 52 23 -0.00921 z 52 24 0.01486 z 52 25 -0.01047 z 52 26 0.00577 z 52 27 -0.00474 z 52 28 -0.05222 z 52 29 0.04045 z 52 30 0.06215 z 52 31 0.00905 z 52 32 0.17195 z 52 33 0.02493 z 52 34 0.08482 z 52 35 -0.04603 z 52 36 -0.26035 z 52 37 -0.03629 z 52 38 -0.13762 z 52 39 0.12410 z 52 40 -0.38420 z 52 41 0.32941 z 52 42 -0.10260 z 52 43 0.13922 z 52 44 -0.07417 z 52 45 -0.10123 z 52 46 0.08325 z 52 47 0.15455 z 52 48 0.11187 z 52 49 0.28985 z 52 50 0.00442 z 52 51 -0.02767 z 53 1 -0.02858 z 53 2 0.07400 z 53 3 0.15156 z 53 4 -0.01452 z 53 5 0.04492 z 53 6 0.01457 z 53 7 -0.08557 z 53 8 -0.03025 z 53 9 0.04563 z 53 10 -0.01357 z 53 11 0.12657 z 53 12 0.00825 z 53 13 0.05831 z 53 14 0.16211 z 53 15 -0.01975 z 53 16 -0.00213 z 53 17 0.00537 z 53 18 0.01250 z 53 19 -0.03690 z 53 20 -0.05623 z 53 21 -0.01201 z 53 22 -0.00714 z 53 23 0.00739 z 53 24 0.00290 z 53 25 0.00845 z 53 26 0.00460 z 53 27 0.17566 z 53 29 0.08513 z 53 30 0.00663 z 53 31 0.02732 z 53 32 0.06573 z 53 33 0.03516 z 53 34 -0.29455 z 53 35 0.07364 z 53 36 -0.07749 z 53 37 -0.06180 z 53 38 -0.06051 z 53 39 0.02215 z 53 40 -0.02098 z 53 41 0.07785 z 53 42 0.07472 z 53 43 -0.12226 z 53 44 0.07703 z 53 45 0.00628 z 53 46 0.00828 z 53 47 0.22585 z 53 48 0.02604 z 53 49 0.03281 z 53 50 0.04045 z 53 51 0.05081 z 53 52 -0.01176 z 54 1 -0.01399 z 54 2 -0.02492 z 54 3 -0.06500 z 54 4 0.05743 z 54 5 0.03242 z 54 6 0.03205 z 54 7 0.05121 z 54 8 -0.01367 z 54 9 0.05882 z 54 10 -0.01341 z 54 11 0.02861 z 54 12 0.02122 z 54 13 0.07489 z 54 14 -0.15103 z 54 15 -0.00538 z 54 16 0.04147 z 54 17 0.01541 z 54 18 -0.03829 z 54 19 -0.02218 z 54 20 -0.01490 z 54 21 0.02765 z 54 22 0.02906 z 54 23 0.00537 z 54 24 -0.01625 z 54 25 -0.05288 z 54 26 0.01760 z 54 27 -0.21091 z 54 28 -0.06191 z 54 29 0.04809 z 54 30 0.05185 z 54 31 -0.02096 z 54 32 0.12531 z 54 33 0.17704 z 54 34 -0.00690 z 54 35 -0.26384 z 54 36 -0.01161 z 54 37 -0.01962 z 54 38 0.18778 z 54 39 0.24990 z 54 40 0.08266 z 54 41 -0.13185 z 54 42 -0.16015 z 54 43 -0.21232 z 54 44 0.05516 z 54 45 0.18762 z 54 46 0.15735 z 54 47 0.14760 z 54 48 0.10520 z 54 49 0.05974 z 54 50 0.15835 z 54 51 -0.07416 z 54 52 -0.23843 z 54 53 -0.04161 z 55 1 -0.00881 z 55 2 0.03338 z 55 3 0.06343 z 55 4 0.03832 z 55 5 -0.03145 z 55 6 0.03097 z 55 7 -0.04971 z 55 8 -0.00228 z 55 9 0.09887 z 55 10 -0.02745 z 55 11 -0.07965 z 55 12 0.03815 z 55 13 0.05311 z 55 14 0.14632 z 55 15 -0.04207 z 55 16 0.03565 z 55 17 0.00871 z 55 18 -0.04290 z 55 19 0.01363 z 55 20 0.00515 z 55 21 0.00745 z 55 22 0.00258 z 55 23 -0.00735 z 55 24 0.02182 z 55 25 -0.02290 z 55 26 0.02200 z 55 27 0.21459 z 55 28 -0.03711 z 55 29 -0.06124 z 55 30 0.03653 z 55 31 -0.04505 z 55 32 0.17277 z 55 33 0.17289 z 55 34 -0.11635 z 55 35 -0.21124 z 55 36 -0.02600 z 55 37 -0.03970 z 55 38 0.00448 z 55 39 0.23761 z 55 40 0.20153 z 55 41 -0.10498 z 55 42 -0.20168 z 55 43 -0.19619 z 55 44 -0.00236 z 55 45 -0.14283 z 55 46 0.06853 z 55 47 -0.25902 z 55 48 0.10812 z 55 49 0.08676 z 55 50 -0.15137 z 55 51 -0.21548 z 55 52 -0.20157 z 55 53 0.03515 z 55 54 -0.02339 z 56 1 0.00354 z 56 2 0.01486 z 56 3 0.00125 z 56 4 -0.01074 z 56 5 -0.01797 z 56 6 0.03115 z 56 7 -0.05324 z 56 8 -0.02230 z 56 9 -0.03174 z 56 10 0.01358 z 56 11 -0.04246 z 56 12 -0.02815 z 56 13 0.05778 z 56 14 -0.18766 z 56 15 0.01914 z 56 16 -0.01760 z 56 17 -0.00469 z 56 18 0.01073 z 56 19 0.00153 z 56 20 0.03948 z 56 21 0.00282 z 56 22 0.00362 z 56 23 -0.02785 z 56 24 -0.00657 z 56 25 -0.03625 z 56 26 -0.00301 z 56 27 -0.18138 z 56 28 -0.04246 z 56 29 -0.02463 z 56 30 0.03055 z 56 31 0.01101 z 56 32 0.11433 z 56 33 -0.07486 z 56 34 -0.03136 z 56 35 0.06576 z 56 36 -0.06490 z 56 37 -0.02156 z 56 38 -0.07440 z 56 39 0.18215 z 56 40 0.01187 z 56 41 -0.08492 z 56 42 -0.06427 z 56 43 0.17607 z 56 44 -0.00549 z 56 45 -0.09385 z 56 46 0.07317 z 56 47 -0.19221 z 56 48 -0.01298 z 56 49 -0.09899 z 56 50 -0.12157 z 56 51 0.00252 z 56 52 0.13077 z 56 53 0.19725 z 56 54 -0.14510 z 56 55 0.04941 z 57 1 0.02204 z 57 2 -0.01421 z 57 3 0.02526 z 57 4 0.03356 z 57 5 -0.02046 z 57 6 -0.08945 z 57 7 -0.01942 z 57 8 0.04696 z 57 9 0.02564 z 57 10 -0.04774 z 57 11 0.05222 z 57 12 0.02217 z 57 13 -0.17782 z 57 14 -0.06439 z 57 16 0.03088 z 57 17 0.00784 z 57 18 -0.03651 z 57 19 0.06177 z 57 20 -0.05211 z 57 21 0.00683 z 57 22 -0.04250 z 57 23 -0.00681 z 57 24 -0.02414 z 57 25 0.11063 z 57 26 0.02519 z 57 27 -0.06428 z 57 28 0.10921 z 57 29 -0.00278 z 57 30 -0.09308 z 57 31 -0.02063 z 57 32 -0.28207 z 57 33 0.13775 z 57 34 -0.05779 z 57 35 -0.10012 z 57 36 -0.02252 z 57 37 0.04276 z 57 38 -0.11632 z 57 39 -0.49320 z 57 40 0.06518 z 57 41 0.14368 z 57 42 -0.13696 z 57 43 -0.03477 z 57 44 -0.19115 z 57 45 0.06630 z 57 46 -0.20272 z 57 47 -0.05825 z 57 48 0.07940 z 57 49 0.37902 z 57 50 -0.04530 z 57 51 -0.11328 z 57 52 -0.31416 z 57 53 -0.00407 z 57 54 -0.01213 z 57 55 0.07283 z 57 56 -0.00521 Num. of Coriolis couplings larger than 0.100D-02: 4588 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 3083.41865 5.60164 0.35980 2 2 3082.38927 5.59790 0.35956 3 3 3080.48407 5.59098 0.35911 4 4 3076.46727 5.57641 0.35818 5 5 3058.35371 5.51094 0.35397 6 6 3053.17048 5.49228 0.35277 7 7 3043.07952 5.45603 0.35044 8 8 3027.61554 5.40072 0.34689 9 9 3022.25881 5.38163 0.34566 10 10 3019.40901 5.37148 0.34501 11 11 3014.22643 5.35306 0.34383 12 12 3012.27471 5.34613 0.34338 13 13 3007.65748 5.32975 0.34233 14 14 1510.47544 1.34424 0.08634 15 15 1506.55842 1.33728 0.08589 16 16 1503.05845 1.33107 0.08550 17 17 1496.92026 1.32022 0.08480 18 18 1456.93989 1.25064 0.08033 19 19 1453.83664 1.24532 0.07999 20 20 1450.28347 1.23924 0.07960 21 21 1417.88649 1.18449 0.07608 22 22 1351.03081 1.07543 0.06908 23 23 1345.34135 1.06639 0.06849 24 24 1288.04636 0.97749 0.06278 25 25 1283.58445 0.97073 0.06235 26 26 1275.66095 0.95878 0.06158 27 27 1263.09163 0.93998 0.06038 28 28 1225.61172 0.88503 0.05685 29 29 1182.18435 0.82342 0.05289 30 30 1105.01524 0.71943 0.04621 31 31 1052.36912 0.65251 0.04191 32 32 1023.99677 0.61780 0.03968 33 33 1021.15286 0.61437 0.03946 34 34 981.04146 0.56705 0.03642 35 35 979.30810 0.56505 0.03629 36 36 953.23460 0.53536 0.03439 37 37 930.55914 0.51020 0.03277 38 38 864.09764 0.43992 0.02826 39 39 850.63318 0.42632 0.02738 40 40 843.38972 0.41909 0.02692 41 41 785.19624 0.36325 0.02333 42 42 738.53014 0.32136 0.02064 43 43 708.20096 0.29550 0.01898 44 44 706.13215 0.29378 0.01887 45 45 646.32479 0.24612 0.01581 46 46 594.04683 0.20792 0.01335 47 47 498.05557 0.14615 0.00939 48 48 400.27900 0.09440 0.00606 49 49 329.06325 0.06380 0.00410 50 50 282.83559 0.04713 0.00303 51 51 263.85729 0.04102 0.00263 52 52 251.52977 0.03728 0.00239 53 53 208.01062 0.02549 0.00164 54 54 148.06778 0.01292 0.00083 55 55 143.53676 0.01214 0.00078 56 56 69.42344 0.00284 0.00018 57 57 60.28040 0.00214 0.00014 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 1290.41009 22.41886 0.76200 2 1 1 -24.37062 -0.42333 -0.01439 2 2 1 -112.94980 -1.96167 -0.06668 2 2 2 -838.10724 -14.55351 -0.49466 3 1 1 414.33191 7.19494 0.24455 3 2 1 2.96720 0.05152 0.00175 3 2 2 445.96736 7.74171 0.26314 3 3 1 -16.16021 -0.28049 -0.00953 3 3 2 -161.14685 -2.79654 -0.09505 3 3 3 393.11044 6.81993 0.23180 4 1 1 116.19423 2.01642 0.06854 4 2 1 -85.05011 -1.47570 -0.05016 4 2 2 66.66039 1.15643 0.03931 4 3 1 -65.22368 -1.13134 -0.03845 4 3 2 348.22555 6.03917 0.20527 4 3 3 433.22479 7.51096 0.25529 4 4 1 113.79502 1.97255 0.06705 4 4 2 -70.78763 -1.22685 -0.04170 4 4 3 -230.95393 -4.00151 -0.13601 4 4 4 -777.46854 -13.46165 -0.45755 5 1 1 276.49487 4.78410 0.16261 5 2 1 -41.28762 -0.71427 -0.02428 5 2 2 -271.63525 -4.69845 -0.15970 5 3 1 100.40177 1.73639 0.05902 5 3 2 139.67046 2.41512 0.08209 5 3 3 -63.74588 -1.10192 -0.03745 5 4 1 16.20426 0.28006 0.00952 5 4 2 -44.90893 -0.77604 -0.02638 5 4 3 15.87213 0.27419 0.00932 5 4 4 26.35805 0.45504 0.01547 5 5 1 66.12011 1.13940 0.03873 5 5 2 -57.60436 -0.99248 -0.03373 5 5 3 51.98673 0.89542 0.03043 5 5 4 -7.57794 -0.13044 -0.00443 5 5 5 -92.04482 -1.57968 -0.05369 6 1 1 -180.54529 -3.12127 -0.10609 6 2 1 -23.64287 -0.40867 -0.01389 6 2 2 -202.03759 -3.49166 -0.11868 6 3 1 -28.73055 -0.49646 -0.01687 6 3 2 103.38117 1.78611 0.06071 6 3 3 -78.13312 -1.34948 -0.04587 6 4 1 -15.97676 -0.27589 -0.00938 6 4 2 -22.43898 -0.38742 -0.01317 6 4 3 14.46630 0.24969 0.00849 6 4 4 -8.37408 -0.14444 -0.00491 6 5 1 18.84653 0.32449 0.01103 6 5 2 20.08261 0.34572 0.01175 6 5 3 -18.75262 -0.32272 -0.01097 6 5 4 -4.09045 -0.07035 -0.00239 6 5 5 -668.90366 -11.47001 -0.38986 6 6 1 -6.87958 -0.11835 -0.00402 6 6 2 37.15025 0.63899 0.02172 6 6 3 -20.27488 -0.34862 -0.01185 6 6 4 -5.03481 -0.08652 -0.00294 6 6 5 -56.92766 -0.97534 -0.03315 6 6 6 -1114.16522 -19.07274 -0.64827 7 1 1 -32.78695 -0.56588 -0.01923 7 2 1 16.45715 0.28399 0.00965 7 2 2 14.49183 0.25004 0.00850 7 3 1 31.99473 0.55195 0.01876 7 3 2 -18.57253 -0.32034 -0.01089 7 3 3 -73.92594 -1.27470 -0.04333 7 4 1 50.35253 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-0.00117 57 57 12 122.05786 0.04098 0.00139 57 57 13 307.44562 0.10313 0.00351 57 57 14 -39.86624 -0.00948 -0.00032 57 57 15 -7.90942 -0.00188 -0.00006 57 57 16 10.30329 0.00244 0.00008 57 57 17 4.73973 0.00112 0.00004 57 57 18 -11.66311 -0.00272 -0.00009 57 57 19 -18.84816 -0.00440 -0.00015 57 57 20 10.82074 0.00252 0.00009 57 57 22 17.92208 0.00403 0.00014 57 57 24 5.56746 0.00122 0.00004 57 57 25 -41.37347 -0.00907 -0.00031 57 57 26 -20.41034 -0.00446 -0.00015 57 57 27 -28.37697 -0.00617 -0.00021 57 57 28 -44.88055 -0.00961 -0.00033 57 57 29 9.76419 0.00205 0.00007 57 57 30 29.26107 0.00595 0.00020 57 57 31 -16.17605 -0.00321 -0.00011 57 57 32 105.33526 0.02062 0.00070 57 57 33 46.09145 0.00901 0.00031 57 57 34 -16.57363 -0.00318 -0.00011 57 57 35 -41.72251 -0.00799 -0.00027 57 57 36 6.68397 0.00126 0.00004 57 57 37 -16.62325 -0.00310 -0.00011 57 57 38 35.97766 0.00647 0.00022 57 57 39 109.50994 0.01954 0.00066 57 57 40 -42.65504 -0.00758 -0.00026 57 57 41 12.36627 0.00212 0.00007 57 57 44 -7.47395 -0.00121 -0.00004 57 57 45 9.24924 0.00144 0.00005 57 57 46 -12.91241 -0.00193 -0.00007 57 57 47 12.76121 0.00174 0.00006 57 57 48 -32.30354 -0.00395 -0.00013 Num. of 3rd derivatives larger than 0.371D-04: 27315 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 1 718.65214 119.40085 2.14759 2 1 1 1 -17.39160 -2.88905 -0.05196 2 2 1 1 12.56304 2.08660 0.03753 2 2 2 1 41.98732 6.97251 0.12541 2 2 2 2 448.82751 74.52091 1.34036 3 1 1 1 195.25464 32.42525 0.58321 3 2 1 1 1.43145 0.23768 0.00427 3 2 2 1 -48.94076 -8.12471 -0.14613 3 2 2 2 -176.55382 -29.30499 -0.52709 3 3 1 1 76.52338 12.70192 0.22846 3 3 2 1 -22.06080 -3.66120 -0.06585 3 3 2 2 203.21902 33.72054 0.60651 3 3 3 1 -58.59162 -9.72084 -0.17484 3 3 3 2 77.11902 12.79256 0.23009 3 3 3 3 291.59214 48.35456 0.86972 4 1 1 1 50.03140 8.30312 0.14934 4 2 1 1 1.92651 0.31967 0.00575 4 2 2 1 6.29728 1.04474 0.01879 4 2 2 2 43.60217 7.23251 0.13009 4 3 1 1 20.24476 3.35818 0.06040 4 3 2 2 -39.86038 -6.60980 -0.11889 4 3 3 1 -8.28717 -1.37402 -0.02471 4 3 3 2 12.96205 2.14875 0.03865 4 3 3 3 14.02811 2.32476 0.04181 4 4 1 1 14.60700 2.42142 0.04355 4 4 2 1 -12.41571 -2.05782 -0.03701 4 4 2 2 51.18737 8.48255 0.15257 4 4 3 1 -30.61398 -5.07249 -0.09124 4 4 3 2 61.84020 10.24472 0.18427 4 4 3 3 120.10779 19.89144 0.35777 4 4 4 1 -42.38610 -7.01846 -0.12624 4 4 4 2 -48.47248 -8.02493 -0.14434 4 4 4 3 23.82457 3.94309 0.07092 4 4 4 4 556.01453 91.96328 1.65409 5 1 1 1 133.20399 22.04111 0.39644 5 2 1 1 -2.51995 -0.41690 -0.00750 5 2 2 1 12.96161 2.14403 0.03856 5 2 2 2 104.17254 17.22868 0.30988 5 3 1 1 37.37201 6.18096 0.11117 5 3 2 2 -58.68069 -9.70197 -0.17450 5 3 3 1 16.42595 2.71540 0.04884 5 3 3 2 26.24061 4.33715 0.07801 5 3 3 3 -19.98140 -3.30158 -0.05938 5 4 1 1 9.87162 1.63160 0.02935 5 4 2 2 14.10729 2.33091 0.04192 5 4 3 3 3.60464 0.59522 0.01071 5 4 4 1 2.87785 0.47512 0.00855 5 4 4 2 0.59844 0.09878 0.00178 5 4 4 3 -5.26263 -0.86843 -0.01562 5 4 4 4 -11.87379 -1.95810 -0.03522 5 5 1 1 37.14892 6.12195 0.11011 5 5 2 1 7.57637 1.24834 0.02245 5 5 2 2 38.16661 6.28756 0.11309 5 5 3 1 4.56885 0.75256 0.01354 5 5 3 2 -20.30887 -3.34465 -0.06016 5 5 3 3 13.37542 2.20210 0.03961 5 5 4 1 3.13764 0.51648 0.00929 5 5 4 2 4.55563 0.74977 0.01349 5 5 4 3 -1.73469 -0.28541 -0.00513 5 5 4 4 1.20214 0.19766 0.00356 5 5 5 1 -30.43943 -4.99583 -0.08986 5 5 5 2 -22.19633 -3.64234 -0.06551 5 5 5 3 10.22007 1.67656 0.03016 5 5 5 4 -1.12628 -0.18464 -0.00332 5 5 5 5 261.33017 42.71581 0.76830 6 1 1 1 -67.66639 -11.18719 -0.20122 6 2 1 1 2.49250 0.41201 0.00741 6 2 2 1 6.46254 1.06809 0.01921 6 2 2 2 58.18271 9.61445 0.17293 6 3 1 1 -20.45652 -3.38044 -0.06080 6 3 2 2 -30.35848 -5.01506 -0.09020 6 3 3 1 -4.00489 -0.66149 -0.01190 6 3 3 2 17.33826 2.86330 0.05150 6 3 3 3 -9.72814 -1.60604 -0.02889 6 4 1 1 -5.20675 -0.85985 -0.01547 6 4 2 2 6.91909 1.14225 0.02054 6 4 3 3 -0.07003 -0.01155 -0.00021 6 4 4 1 -0.42262 -0.06971 -0.00125 6 4 4 2 1.90859 0.31478 0.00566 6 4 4 3 0.47369 0.07810 0.00140 6 4 4 4 -1.72333 -0.28395 -0.00511 6 5 1 1 -19.61775 -3.23016 -0.05810 6 5 2 2 24.43464 4.02195 0.07234 6 5 3 3 5.91128 0.97240 0.01749 6 5 4 4 0.24970 0.04102 0.00074 6 5 5 1 8.09368 1.32724 0.02387 6 5 5 2 -9.45816 -1.55073 -0.02789 6 5 5 3 6.72625 1.10248 0.01983 6 5 5 4 2.01776 0.33051 0.00594 6 5 5 5 3.28693 0.53681 0.00966 6 6 1 1 15.18068 2.49746 0.04492 6 6 2 1 4.82157 0.79309 0.01426 6 6 2 2 19.36583 3.18492 0.05729 6 6 3 1 0.34797 0.05722 0.00103 6 6 3 2 -10.36049 -1.70337 -0.03064 6 6 3 3 6.33297 1.04088 0.01872 6 6 4 1 1.28267 0.21078 0.00379 6 6 4 2 2.12284 0.34879 0.00627 6 6 4 3 -0.97486 -0.16012 -0.00288 6 6 4 4 0.40247 0.06606 0.00119 6 6 5 1 -31.26313 -5.12233 -0.09213 6 6 5 2 -27.86791 -4.56527 -0.08211 6 6 5 3 13.62998 2.23215 0.04015 6 6 5 4 -1.74376 -0.28539 -0.00513 6 6 5 5 302.60360 49.37835 0.88814 6 6 6 1 8.84065 1.44727 0.02603 6 6 6 2 -18.20288 -2.97944 -0.05359 6 6 6 3 11.73021 1.91940 0.03452 6 6 6 4 2.08405 0.34079 0.00613 6 6 6 5 11.83463 1.92952 0.03471 6 6 6 6 427.89904 69.70551 1.25375 7 1 1 1 -5.96448 -0.98447 -0.01771 7 2 1 1 -3.01553 -0.49765 -0.00895 7 2 2 1 6.51393 1.07480 0.01933 7 2 2 2 -18.64202 -3.07542 -0.05532 7 3 1 1 -8.07597 -1.33235 -0.02396 7 3 2 2 -26.61005 -4.38857 -0.07893 7 3 3 1 21.02529 3.46703 0.06236 7 3 3 2 -47.97356 -7.90943 -0.14226 7 3 3 3 -82.99277 -13.67883 -0.24603 7 4 1 1 -2.22817 -0.36736 -0.00661 7 4 2 2 5.05360 0.83290 0.01498 7 4 3 3 -3.35213 -0.55214 -0.00993 7 4 4 1 8.61413 1.41860 0.02552 7 4 4 2 -25.72631 -4.23598 -0.07619 7 4 4 3 -39.86043 -6.56121 -0.11801 7 4 4 4 21.68889 3.56776 0.06417 7 5 1 1 -1.62041 -0.26637 -0.00479 7 5 2 2 0.09048 0.01487 0.00027 7 5 3 3 2.15760 0.35433 0.00637 7 5 4 4 0.93264 0.15296 0.00275 7 5 5 1 -0.24439 -0.04001 -0.00072 7 5 5 2 -0.06380 -0.01044 -0.00019 7 5 5 3 -0.13778 -0.02255 -0.00041 7 5 5 4 -0.05184 -0.00848 -0.00015 7 5 5 5 -0.78712 -0.12834 -0.00231 7 6 1 1 1.09286 0.17950 0.00323 7 6 2 2 -0.69930 -0.11482 -0.00207 7 6 3 3 -0.26391 -0.04330 -0.00078 7 6 4 4 -0.49312 -0.08081 -0.00145 7 6 5 5 -1.40224 -0.22844 -0.00411 7 6 6 1 0.04703 0.00769 0.00014 7 6 6 2 0.14534 0.02375 0.00043 7 6 6 3 -0.10656 -0.01741 -0.00031 7 6 6 5 -0.98357 -0.16010 -0.00288 7 6 6 6 -2.01780 -0.32816 -0.00590 7 7 1 1 4.16376 0.68274 0.01228 7 7 2 1 -9.08310 -1.48913 -0.02678 7 7 2 2 23.27415 3.81503 0.06862 7 7 3 1 -15.88410 -2.60331 -0.04682 7 7 3 2 38.98659 6.38860 0.11491 7 7 3 3 66.45453 10.88631 0.19581 7 7 4 1 -0.82933 -0.13583 -0.00244 7 7 4 2 -6.04713 -0.99028 -0.01781 7 7 4 3 -5.39468 -0.88316 -0.01588 7 7 4 4 23.87145 3.90542 0.07024 7 7 5 1 0.24170 0.03947 0.00071 7 7 5 2 -0.48620 -0.07939 -0.00143 7 7 5 3 -0.86079 -0.14050 -0.00253 7 7 5 4 -0.08594 -0.01402 -0.00025 7 7 5 5 0.05366 0.00873 0.00016 7 7 6 1 -0.17865 -0.02915 -0.00052 7 7 6 2 0.47444 0.07740 0.00139 7 7 6 3 0.78011 0.12723 0.00229 7 7 6 4 -0.20068 -0.03271 -0.00059 7 7 6 6 0.05770 0.00937 0.00017 7 7 7 1 -24.39952 -3.97458 -0.07149 7 7 7 2 66.77629 10.87576 0.19562 7 7 7 3 111.61794 18.17344 0.32687 7 7 7 4 -18.15417 -2.95390 -0.05313 7 7 7 5 0.55516 0.09006 0.00162 7 7 7 6 2.17482 0.35253 0.00634 7 7 7 7 483.61219 78.26139 1.40764 8 1 1 1 0.24702 0.04067 0.00073 8 2 1 1 -1.44939 -0.23858 -0.00429 8 2 2 1 -15.59278 -2.56626 -0.04616 8 2 2 2 -141.17229 -23.23030 -0.41783 8 3 1 1 1.32286 0.21769 0.00392 8 3 2 2 75.86546 12.48002 0.22447 8 3 3 1 -5.28186 -0.86875 -0.01563 8 3 3 2 -38.93537 -6.40296 -0.11517 8 3 3 3 24.39184 4.01002 0.07213 8 4 2 2 -17.64844 -2.90131 -0.05218 8 4 3 3 -2.14520 -0.35244 -0.00634 8 4 4 1 0.28272 0.04644 0.00084 8 4 4 2 -2.51836 -0.41361 -0.00744 8 4 4 3 0.35302 0.05796 0.00104 8 4 4 4 -5.32164 -0.87317 -0.01571 8 5 1 1 -0.13716 -0.02249 -0.00040 8 5 2 2 -62.90883 -10.31138 -0.18546 8 5 3 3 -18.28246 -2.99483 -0.05387 8 5 4 4 -0.91571 -0.14981 -0.00269 8 5 5 1 -6.40341 -1.04566 -0.01881 8 5 5 2 -20.05974 -3.27515 -0.05891 8 5 5 3 10.56274 1.72404 0.03101 8 5 5 4 -1.68675 -0.27513 -0.00495 8 5 5 5 46.60495 7.57945 0.13633 8 6 1 1 -1.04869 -0.17180 -0.00309 8 6 2 2 -51.64849 -8.45853 -0.15214 8 6 3 3 -15.10169 -2.47169 -0.04446 8 6 4 4 -0.90600 -0.14809 -0.00266 8 6 5 5 63.78723 10.36504 0.18643 8 6 6 1 -3.76446 -0.61368 -0.01104 8 6 6 2 -6.06009 -0.98775 -0.01777 8 6 6 3 3.26714 0.53236 0.00958 8 6 6 4 0.56400 0.09184 0.00165 8 6 6 5 61.54067 9.99151 0.17971 8 6 6 6 94.86399 15.38870 0.27679 8 7 1 1 -0.11174 -0.01828 -0.00033 8 7 2 2 1.48215 0.24233 0.00436 8 7 3 3 -0.61893 -0.10113 -0.00182 8 7 4 4 0.12211 0.01993 0.00036 8 7 5 5 -0.34065 -0.05526 -0.00099 8 7 6 6 -0.51717 -0.08376 -0.00151 8 7 7 1 0.08182 0.01329 0.00024 8 7 7 2 -0.05546 -0.00901 -0.00016 8 7 7 3 -0.15721 -0.02553 -0.00046 8 7 7 4 -0.20838 -0.03382 -0.00061 8 7 7 6 -0.02822 -0.00456 -0.00008 8 7 7 7 -1.43210 -0.23116 -0.00416 8 8 1 1 5.14477 0.83931 0.01510 8 8 2 1 31.46781 5.13276 0.09232 8 8 2 2 203.95700 33.26217 0.59827 8 8 3 1 -17.09500 -2.78753 -0.05014 8 8 3 2 -110.38768 -17.99692 -0.32370 8 8 3 3 59.92300 9.76645 0.17566 8 8 4 1 4.01787 0.65473 0.01178 8 8 4 2 26.38072 4.29814 0.07731 8 8 4 3 -14.23122 -2.31794 -0.04169 8 8 4 4 3.54835 0.57757 0.01039 8 8 5 1 -3.92985 -0.63850 -0.01148 8 8 5 2 -6.83622 -1.11052 -0.01997 8 8 5 3 3.89002 0.63173 0.01136 8 8 5 4 -0.34969 -0.05675 -0.00102 8 8 5 5 39.48177 6.38864 0.11491 8 8 6 1 -9.13887 -1.48357 -0.02668 8 8 6 2 -40.56230 -6.58364 -0.11842 8 8 6 3 22.27284 3.61397 0.06500 8 8 6 4 -4.59427 -0.74498 -0.01340 8 8 6 5 45.30997 7.32551 0.13176 8 8 6 6 61.75254 9.97540 0.17942 8 8 7 1 0.19120 0.03099 0.00056 8 8 7 2 0.87580 0.14192 0.00255 8 8 7 3 -0.48930 -0.07926 -0.00143 8 8 7 4 0.09883 0.01600 0.00029 8 8 7 5 -0.66694 -0.10765 -0.00194 8 8 7 6 -0.93018 -0.15001 -0.00270 8 8 7 7 0.15373 0.02475 0.00045 8 8 8 1 42.04599 6.79697 0.12225 8 8 8 2 232.75951 37.62062 0.67666 8 8 8 3 -127.30272 -20.56942 -0.36997 8 8 8 4 29.82504 4.81595 0.08662 8 8 8 5 -64.91276 -10.45078 -0.18797 8 8 8 6 -113.76976 -18.30110 -0.32917 8 8 8 7 3.31982 0.53315 0.00959 8 8 8 8 681.43841 109.15704 1.96334 9 1 1 1 -61.01071 -10.03562 -0.18050 9 2 1 1 -3.31943 -0.54592 -0.00982 9 2 2 1 3.17281 0.52172 0.00938 9 2 2 2 -0.99129 -0.16297 -0.00293 9 3 1 1 -29.07239 -4.77983 -0.08597 9 3 2 2 4.61630 0.75872 0.01365 9 3 3 1 22.25654 3.65748 0.06578 9 3 3 2 -22.43465 -3.68614 -0.06630 9 3 3 3 -67.77937 -11.13309 -0.20024 9 4 1 1 -10.89474 -1.79005 -0.03220 9 4 2 2 -56.26165 -9.24093 -0.16621 9 4 3 3 -142.87268 -23.45221 -0.42182 9 4 4 1 -34.46847 -5.65692 -0.10175 9 4 4 2 19.42883 3.18810 0.05734 9 4 4 3 77.44789 12.70460 0.22851 9 4 4 4 237.68891 38.96520 0.70084 9 5 1 1 -18.25298 -2.99020 -0.05378 9 5 2 2 -2.44172 -0.39987 -0.00719 9 5 3 3 0.26713 0.04372 0.00079 9 5 4 4 -9.25521 -1.51277 -0.02721 9 5 5 1 -4.31329 -0.70372 -0.01266 9 5 5 2 -1.73608 -0.28320 -0.00509 9 5 5 3 0.09707 0.01583 0.00028 9 5 5 4 -0.32351 -0.05272 -0.00095 9 5 5 5 20.31663 3.30121 0.05938 9 6 1 1 12.81575 2.09769 0.03773 9 6 2 2 -0.79296 -0.12975 -0.00233 9 6 3 3 2.57797 0.42156 0.00758 9 6 4 4 1.36779 0.22338 0.00402 9 6 5 5 -15.13465 -2.45711 -0.04419 9 6 6 1 -2.76207 -0.44988 -0.00809 9 6 6 2 -2.35354 -0.38327 -0.00689 9 6 6 3 1.17676 0.19157 0.00345 9 6 6 4 -0.36397 -0.05921 -0.00107 9 6 6 5 33.07296 5.36485 0.09649 9 6 6 6 -22.47782 -3.64309 -0.06553 9 7 1 1 4.61232 0.75370 0.01356 9 7 2 2 -2.72337 -0.44488 -0.00800 9 7 3 3 17.84265 2.91289 0.05239 9 7 4 4 -13.87963 -2.26296 -0.04070 9 7 5 5 0.10711 0.01736 0.00031 9 7 6 6 0.07661 0.01240 0.00022 9 7 7 1 3.34573 0.54314 0.00977 9 7 7 2 0.05812 0.00943 0.00017 9 7 7 3 -5.28023 -0.85677 -0.01541 9 7 7 4 -24.36947 -3.95162 -0.07108 9 7 7 5 0.21253 0.03436 0.00062 9 7 7 6 0.26255 0.04241 0.00076 9 7 7 7 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-0.01428 -0.00026 57 57 51 38 8.84514 0.00445 0.00008 57 57 51 39 15.18633 0.00758 0.00014 57 57 51 40 -17.11570 -0.00851 -0.00015 57 57 51 41 -7.59705 -0.00364 -0.00007 57 57 51 42 23.00664 0.01070 0.00019 57 57 51 43 -24.61992 -0.01121 -0.00020 57 57 51 47 -27.07390 -0.01034 -0.00019 57 57 51 49 21.18332 0.00658 0.00012 57 57 51 50 -48.79082 -0.01404 -0.00025 57 57 51 51 110.85142 0.03081 0.00055 57 57 52 16 5.17659 0.00335 0.00006 57 57 52 19 4.52835 0.00288 0.00005 57 57 52 22 -8.38164 -0.00515 -0.00009 57 57 52 23 -11.07623 -0.00679 -0.00012 57 57 52 24 17.67805 0.01060 0.00019 57 57 52 25 6.13806 0.00367 0.00007 57 57 52 26 4.31848 0.00258 0.00005 57 57 52 28 -24.67577 -0.01443 -0.00026 57 57 52 31 7.02262 0.00381 0.00007 57 57 52 32 5.77031 0.00308 0.00006 57 57 52 35 -5.46601 -0.00286 -0.00005 57 57 52 36 8.74815 0.00451 0.00008 57 57 52 37 18.51495 0.00944 0.00017 57 57 52 38 -17.37359 -0.00853 -0.00015 57 57 52 39 -10.23157 -0.00499 -0.00009 57 57 52 40 -14.36873 -0.00697 -0.00013 57 57 52 41 -20.42264 -0.00956 -0.00017 57 57 52 42 -12.57970 -0.00571 -0.00010 57 57 52 43 -7.62050 -0.00339 -0.00006 57 57 52 44 -7.85982 -0.00349 -0.00006 57 57 52 45 10.67202 0.00453 0.00008 57 57 52 46 7.34604 0.00299 0.00005 57 57 52 49 16.11675 0.00488 0.00009 57 57 52 50 9.96004 0.00280 0.00005 57 57 52 51 -38.40377 -0.01042 -0.00019 57 57 52 52 60.16255 0.01594 0.00029 57 57 53 14 -4.99934 -0.00295 -0.00005 57 57 53 19 5.23154 0.00303 0.00005 57 57 53 20 -3.80389 -0.00220 -0.00004 57 57 53 24 6.87348 0.00375 0.00007 57 57 53 27 6.45837 0.00349 0.00006 57 57 53 28 -19.12826 -0.01017 -0.00018 57 57 53 31 -4.36915 -0.00215 -0.00004 57 57 53 32 7.38285 0.00359 0.00006 57 57 53 33 15.95720 0.00775 0.00014 57 57 53 34 -11.24113 -0.00535 -0.00010 57 57 53 35 14.42843 0.00686 0.00012 57 57 53 36 7.82798 0.00367 0.00007 57 57 53 37 18.07821 0.00838 0.00015 57 57 53 38 -12.76293 -0.00570 -0.00010 57 57 53 39 -6.47943 -0.00287 -0.00005 57 57 53 42 15.81425 0.00653 0.00012 57 57 53 43 -16.33744 -0.00661 -0.00012 57 57 53 44 -11.01199 -0.00445 -0.00008 57 57 53 45 -16.05090 -0.00620 -0.00011 57 57 53 46 14.95708 0.00554 0.00010 57 57 53 47 6.48871 0.00220 0.00004 57 57 53 49 9.71187 0.00268 0.00005 57 57 53 50 46.57817 0.01190 0.00021 57 57 53 53 113.14513 0.02479 0.00045 57 57 54 22 5.99827 0.00283 0.00005 57 57 54 23 -17.43350 -0.00820 -0.00015 57 57 54 24 16.94762 0.00780 0.00014 57 57 54 26 22.20763 0.01017 0.00018 57 57 54 27 -22.14770 -0.01009 -0.00018 57 57 54 28 -8.87885 -0.00398 -0.00007 57 57 54 31 10.50574 0.00437 0.00008 57 57 54 33 -11.63760 -0.00477 -0.00009 57 57 54 34 17.91901 0.00719 0.00013 57 57 54 35 -13.88215 -0.00557 -0.00010 57 57 54 36 7.70878 0.00305 0.00005 57 57 54 37 19.29820 0.00755 0.00014 57 57 54 38 -15.56505 -0.00586 -0.00011 57 57 54 40 -13.53495 -0.00504 -0.00009 57 57 54 41 -15.56802 -0.00559 -0.00010 57 57 54 43 -23.24571 -0.00793 -0.00014 57 57 54 44 -26.15155 -0.00891 -0.00016 57 57 54 46 8.12389 0.00254 0.00005 57 57 54 48 -15.22071 -0.00390 -0.00007 57 57 54 50 -21.04222 -0.00454 -0.00008 57 57 54 51 -13.41939 -0.00279 -0.00005 57 57 54 52 49.73371 0.01011 0.00018 57 57 54 53 -49.22843 -0.00910 -0.00016 57 57 54 54 140.69922 0.02195 0.00039 57 57 55 3 -3.47338 -0.00243 -0.00004 57 57 55 16 -4.60819 -0.00225 -0.00004 57 57 55 20 6.21452 0.00299 0.00005 57 57 55 22 -6.06602 -0.00281 -0.00005 57 57 55 23 -9.00720 -0.00417 -0.00007 57 57 55 24 21.38447 0.00969 0.00017 57 57 55 27 13.00320 0.00583 0.00010 57 57 55 28 5.74375 0.00254 0.00005 57 57 55 30 -5.09863 -0.00214 -0.00004 57 57 55 33 8.35351 0.00337 0.00006 57 57 55 34 -14.80943 -0.00585 -0.00011 57 57 55 35 7.60752 0.00300 0.00005 57 57 55 36 7.89384 0.00308 0.00006 57 57 55 37 -15.05473 -0.00580 -0.00010 57 57 55 38 -10.72975 -0.00398 -0.00007 57 57 55 41 -9.53716 -0.00337 -0.00006 57 57 55 44 11.23862 0.00377 0.00007 57 57 55 46 -11.00585 -0.00339 -0.00006 57 57 55 49 12.16786 0.00279 0.00005 57 57 55 51 33.93269 0.00696 0.00013 57 57 55 53 52.21051 0.00950 0.00017 57 57 55 54 -45.60939 -0.00700 -0.00013 57 57 55 55 86.25048 0.01304 0.00023 57 57 56 15 6.80594 0.00232 0.00004 57 57 56 17 6.75012 0.00229 0.00004 57 57 56 18 8.22762 0.00276 0.00005 57 57 56 20 12.00894 0.00401 0.00007 57 57 56 21 -15.27859 -0.00505 -0.00009 57 57 56 22 -11.59955 -0.00374 -0.00007 57 57 56 23 -12.07801 -0.00389 -0.00007 57 57 56 24 13.88300 0.00437 0.00008 57 57 56 26 25.17074 0.00789 0.00014 57 57 56 27 -48.81218 -0.01523 -0.00027 57 57 56 28 -10.22011 -0.00314 -0.00006 57 57 56 31 7.79028 0.00222 0.00004 57 57 56 33 -8.07772 -0.00227 -0.00004 57 57 56 34 38.01120 0.01045 0.00019 57 57 56 35 -10.93688 -0.00300 -0.00005 57 57 56 38 -10.17223 -0.00262 -0.00005 57 57 56 42 -11.50957 -0.00275 -0.00005 57 57 56 43 -9.35322 -0.00218 -0.00004 57 57 56 45 -12.24394 -0.00273 -0.00005 57 57 56 46 -24.20591 -0.00518 -0.00009 57 57 56 47 12.83700 0.00251 0.00005 57 57 56 52 33.19393 0.00462 0.00008 57 57 56 53 -58.01777 -0.00734 -0.00013 57 57 56 54 127.45822 0.01361 0.00024 57 57 56 55 -46.90575 -0.00493 -0.00009 57 57 56 56 218.65132 0.01599 0.00029 57 57 57 13 -9.62457 -0.00432 -0.00008 57 57 57 15 15.48018 0.00491 0.00009 57 57 57 16 -8.60456 -0.00273 -0.00005 57 57 57 17 -8.27960 -0.00262 -0.00005 57 57 57 19 -8.44878 -0.00263 -0.00005 57 57 57 21 -8.05657 -0.00248 -0.00004 57 57 57 22 -13.64269 -0.00410 -0.00007 57 57 57 23 44.78752 0.01344 0.00024 57 57 57 24 -75.50495 -0.02216 -0.00040 57 57 57 25 -7.72652 -0.00226 -0.00004 57 57 57 27 -17.50402 -0.00509 -0.00009 57 57 57 31 -18.03573 -0.00479 -0.00009 57 57 57 33 -17.37355 -0.00454 -0.00008 57 57 57 36 -28.84804 -0.00728 -0.00013 57 57 57 37 -16.56045 -0.00413 -0.00007 57 57 57 38 45.88682 0.01103 0.00020 57 57 57 40 16.52440 0.00392 0.00007 57 57 57 41 38.79461 0.00889 0.00016 57 57 57 44 29.24118 0.00636 0.00011 57 57 57 45 11.62549 0.00242 0.00004 57 57 57 46 -15.72073 -0.00313 -0.00006 57 57 57 47 -31.46434 -0.00574 -0.00010 57 57 57 49 -46.71076 -0.00693 -0.00012 57 57 57 50 19.50969 0.00268 0.00005 57 57 57 51 -27.42129 -0.00364 -0.00007 57 57 57 52 -64.39366 -0.00835 -0.00015 57 57 57 53 -53.06350 -0.00626 -0.00011 57 57 57 54 -32.21780 -0.00321 -0.00006 57 57 57 55 -103.10066 -0.01010 -0.00018 57 57 57 57 289.78447 0.01840 0.00033 Num. of 4th derivatives larger than 0.371D-04: 72044 over 487635 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 57, 1, 57,***,***, 0,***, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.377184D-07 / 2, 2, 0.500281D-07 / 3, 3, 0.213859D-06 / 4, 4, 0.227574D-06 / 5, 5, 0.449130D-06 / 6, 6, 0.656720D-06 / 7, 7, 0.722669D-06 / 8, 8, 0.830366D-06 / 9, 9, 0.112398D-05 / 10,10, 0.166313D-05 / 11,11, 0.257488D-05 / 12,12, 0.366305D-05 / 13,13, 0.433614D-05 / 14,14, 0.517575D-05 / 15,15, 0.520612D-05 / 16,16, 0.566158D-05 / 17,17, 0.639967D-05 / 18,18, 0.738343D-05 / 19,19, 0.751080D-05 / 20,20, 0.775045D-05 / 21,21, 0.898854D-05 / 22,22, 0.943194D-05 / 23,23, 0.995497D-05 / 24,24, 0.999024D-05 / 25,25, 0.108239D-04 / 26,26, 0.108843D-04 / 27,27, 0.114958D-04 / 28,28, 0.126747D-04 / 29,29, 0.145068D-04 / 30,30, 0.155922D-04 / 31,31, 0.165604D-04 / 32,32, 0.168916D-04 / 33,33, 0.171021D-04 / 34,34, 0.172212D-04 / 35,35, 0.187874D-04 / 36,36, 0.189466D-04 / 37,37, 0.208682D-04 / 38,38, 0.218327D-04 / 39,39, 0.219398D-04 / 40,40, 0.220336D-04 / 41,41, 0.232594D-04 / 42,42, 0.234506D-04 / 43,43, 0.235599D-04 / 44,44, 0.236826D-04 / 45,45, 0.938984D-04 / 46,46, 0.941869D-04 / 47,47, 0.943090D-04 / 48,48, 0.946336D-04 / 49,49, 0.948123D-04 / 50,50, 0.951487D-04 / 51,51, 0.961231D-04 / 52,52, 0.967617D-04 / 53,53, 0.970905D-04 / 54,54, 0.982440D-04 / 55,55, 0.985007D-04 / 56,56, 0.986226D-04 / 57,57, 0.986885D-04 / 2, 4, 4, -.252435D-09 / 4, 4, 4, 0.162579D-09 / 3, 3, 5, -.323667D-09 / 5, 5, 5, -.156663D-09 / 4, 5, 6, -.596840D-09 / 5, 5, 6, -.562069D-09 / 1, 6, 6, 0.420301D-09 / 3, 6, 6, -.517219D-09 / 4, 6, 6, -.431593D-09 / 5, 6, 6, -.289334D-09 / 6, 6, 6, -.471729D-09 / 2, 3, 7, 0.513281D-09 / 3, 4, 7, 0.478904D-09 / 4, 4, 7, 0.433949D-09 / 1, 6, 7, -.525527D-09 / 4, 6, 7, 0.682892D-09 / 5, 6, 7, 0.998449D-09 / 6, 6, 7, 0.729649D-09 / 3, 7, 7, 0.402111D-09 / 5, 7, 7, -.954006D-09 / 6, 7, 7, -.786917D-09 / 7, 7, 7, 0.980683D-09 / 1, 4, 8, 0.620446D-09 / 2, 4, 8, 0.546133D-09 / 4, 4, 8, -.327252D-09 / 5, 5, 8, -.293782D-09 / 3, 6, 8, -.532394D-09 / 6, 6, 8, -.133284D-08 / 3, 7, 8, -.103045D-08 / 5, 7, 8, 0.193568D-08 / 6, 7, 8, 0.125624D-08 / 7, 7, 8, -.241644D-08 / 1, 8, 8, -.302615D-09 / 3, 8, 8, 0.471076D-09 / 5, 8, 8, -.102094D-08 / 6, 8, 8, -.131746D-08 / 7, 8, 8, 0.138586D-08 / 8, 8, 8, -.400311D-09 / 1, 6, 9, 0.804418D-09 / 6, 6, 9, -.138087D-08 / 1, 7, 9, -.845800D-09 / 2, 7, 9, -.574918D-09 / 3, 7, 9, 0.700885D-09 / 5, 7, 9, -.584183D-09 / 7, 7, 9, 0.293975D-09 / 2, 8, 9, -.126791D-08 / 4, 8, 9, -.730320D-09 / 5, 8, 9, -.768139D-09 / 6, 8, 9, -.508492D-09 / 7, 8, 9, -.109282D-08 / 8, 8, 9, -.252408D-09 / 6, 9, 9, 0.255333D-09 / 7, 9, 9, 0.992678D-09 / 8, 9, 9, -.528839D-09 / 9, 9, 9, -.212368D-09 / 1, 1,10, -.863211D-09 / 2, 2,10, -.328398D-09 / 3, 4,10, -.582337D-09 / 4, 4,10, -.255813D-09 / 2, 5,10, -.950868D-09 / 2, 6,10, 0.654908D-09 / 5, 6,10, -.518509D-09 / 1, 7,10, -.566363D-09 / 2, 7,10, -.491216D-09 / 5, 7,10, 0.808674D-09 / 6, 7,10, 0.881738D-09 / 3, 8,10, 0.527086D-09 / 4, 8,10, -.716229D-09 / 5, 8,10, -.707355D-09 / 1, 9,10, -.157981D-08 / 2, 9,10, 0.494617D-09 / 3, 9,10, 0.640800D-09 / 4, 9,10, 0.842965D-09 / 9, 9,10, 0.707073D-09 / 3,10,10, 0.511373D-09 / 4,10,10, 0.576568D-09 / 6,10,10, 0.435772D-09 / 8,10,10, 0.305364D-09 / 9,10,10, -.529798D-09 / 10,10,10, 0.423822D-09 / 1, 1,11, 0.380379D-09 / 1, 2,11, 0.747704D-09 / 2, 2,11, -.282449D-09 / 1, 3,11, 0.907278D-09 / 2, 3,11, -.657428D-09 / 3, 3,11, -.382255D-09 / 1, 4,11, -.112694D-08 / 4, 4,11, 0.317095D-09 / 1, 5,11, -.130166D-08 / 4, 5,11, 0.670393D-09 / 3, 6,11, -.588046D-09 / 5, 6,11, 0.818279D-09 / 1, 7,11, 0.883062D-09 / 2, 7,11, -.746929D-09 / 3, 7,11, -.502966D-09 / 7, 7,11, -.291557D-09 / 5, 8,11, -.630568D-09 / 7, 9,11, 0.572557D-09 / 8, 9,11, -.592312D-09 / 1,10,11, 0.644625D-09 / 3,10,11, -.633589D-09 / 6,10,11, -.145032D-08 / 8,10,11, 0.791039D-09 / 9,10,11, -.115700D-08 / 4,11,11, 0.416514D-09 / 5,11,11, 0.676268D-09 / 6,11,11, 0.713695D-09 / 7,11,11, -.781753D-09 / 8,11,11, 0.612414D-09 / 11,11,11, -.127599D-09 / 1, 1,12, -.420342D-09 / 2, 2,12, -.939061D-09 / 3, 3,12, -.840132D-09 / 4, 4,12, -.929554D-09 / 2, 5,12, -.120242D-08 / 4, 5,12, -.616639D-09 / 5, 5,12, -.598518D-09 / 1, 6,12, 0.670450D-09 / 3, 6,12, -.862934D-09 / 2, 7,12, -.540893D-09 / 3, 7,12, 0.103944D-08 / 4, 7,12, -.139583D-08 / 5, 7,12, -.781254D-09 / 7, 7,12, -.112343D-08 / 1, 8,12, -.145615D-08 / 2, 8,12, -.126354D-08 / 3, 8,12, 0.892249D-09 / 6, 8,12, 0.765531D-09 / 8, 8,12, -.100915D-08 / 1, 9,12, 0.699839D-09 / 2, 9,12, 0.651294D-09 / 3, 9,12, 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0.163319D-01 / 50,58, 9, -.373900D-01 / 50,58,10, -.190448D-02 / 50,58,11, -.110470D+00 / 50,58,12, 0.250753D-01 / 50,58,13, 0.481886D-01 / 50,58,14, 0.157675D-01 / 50,58,15, 0.346734D-01 / 50,58,16, 0.677736D-01 / 50,58,17, 0.911946D-01 / 50,58,18, -.389309D-01 / 50,58,19, -.789652D-01 / 50,58,20, 0.139582D+00 / 50,58,21, -.399395D+00 / 50,58,22, -.923083D-01 / 50,58,23, 0.132232D-01 / 50,58,24, 0.413409D-01 / 50,58,25, 0.122222D+00 / 50,58,26, 0.549642D-02 / 50,58,27, 0.402983D+00 / 50,58,28, 0.156841D-01 / 50,58,29, -.394601D-01 / 50,58,30, -.366672D+00 / 50,58,31, -.349806D-02 / 50,58,32, 0.714192D-01 / 50,58,33, 0.172437D+00 / 50,58,34, 0.256790D+00 / 50,58,35, -.335197D-01 / 50,58,36, -.127449D+00 / 50,58,37, -.227706D-02 / 50,58,38, 0.285634D-01 / 50,58,39, 0.589716D-01 / 50,58,40, -.996013D-02 / 50,58,41, 0.125612D+00 / 50,58,42, 0.465136D-01 / 50,58,43, 0.129563D+00 / 50,58,44, 0.203581D-01 / 50,58,45, 0.353435D-02 / 51,58, 1, 0.194151D-01 / 51,58, 2, 0.532378D-01 / 51,58, 3, 0.497062D-01 / 51,58, 4, -.512121D-01 / 51,58, 5, 0.855719D-01 / 51,58, 6, -.106614D-01 / 51,58, 7, 0.422333D-02 / 51,58, 8, -.587097D-02 / 51,58, 9, 0.240945D-02 / 51,58,10, -.106579D-02 / 51,58,11, 0.100293D-01 / 51,58,12, 0.248153D-01 / 51,58,13, 0.864286D-01 / 51,58,14, -.407004D-02 / 51,58,15, 0.446164D-01 / 51,58,16, -.159396D-01 / 51,58,17, 0.135950D-01 / 51,58,18, 0.367477D-01 / 51,58,19, 0.822699D-02 / 51,58,20, -.455395D-01 / 51,58,21, -.547574D-01 / 51,58,22, 0.606141D-01 / 51,58,23, 0.905954D-01 / 51,58,24, -.263366D+00 / 51,58,25, 0.113011D-01 / 51,58,26, 0.131522D-01 / 51,58,27, -.442642D-02 / 51,58,28, -.464539D-02 / 51,58,29, 0.683581D-02 / 51,58,30, -.210110D-01 / 51,58,31, -.444292D+00 / 51,58,32, 0.148671D-01 / 51,58,33, -.102601D-01 / 51,58,34, -.443007D-01 / 51,58,35, -.226364D-01 / 51,58,36, -.563682D-02 / 51,58,37, -.171494D-02 / 51,58,38, -.330470D-02 / 51,58,39, 0.133415D-02 / 51,58,40, -.578864D-01 / 51,58,41, 0.221035D-02 / 51,58,42, 0.111826D-01 / 51,58,43, 0.428768D-02 / 51,58,44, -.150171D+00 / 51,58,46, 0.170211D-02 / 52,58, 1, 0.894481D-01 / 52,58, 2, -.311476D-01 / 52,58, 3, -.309682D-01 / 52,58, 4, -.320504D-01 / 52,58, 5, -.145670D-01 / 52,58, 6, -.264867D-01 / 52,58, 7, 0.408197D-02 / 52,58, 8, 0.238851D-02 / 52,58, 9, 0.179961D-01 / 52,58,10, 0.329238D-02 / 52,58,11, -.180289D+00 / 52,58,12, 0.507971D-02 / 52,58,13, 0.868321D-01 / 52,58,14, 0.862605D-01 / 52,58,15, -.294168D-01 / 52,58,16, 0.735050D-01 / 52,58,17, 0.838644D-01 / 52,58,18, -.106020D-01 / 52,58,19, -.283766D-01 / 52,58,20, 0.245399D+00 / 52,58,21, -.414195D-02 / 52,58,22, -.122599D+00 / 52,58,23, 0.195479D-02 / 52,58,24, -.520280D-01 / 52,58,25, -.811757D-01 / 52,58,26, -.171767D-01 / 52,58,27, -.229115D+00 / 52,58,28, 0.143410D-01 / 52,58,29, 0.296261D-01 / 52,58,30, 0.298337D-01 / 52,58,31, 0.601062D-02 / 52,58,32, -.211757D-01 / 52,58,33, -.160488D-01 / 52,58,34, -.113259D+00 / 52,58,35, 0.505950D-02 / 52,58,36, 0.260118D-01 / 52,58,37, -.301150D-02 / 52,58,38, -.108814D-01 / 52,58,39, -.116366D-01 / 52,58,40, -.114211D-02 / 52,58,41, 0.655782D+00 / 52,58,42, -.177451D+00 / 52,58,43, 0.682611D-02 / 52,58,44, 0.168808D-02 / 52,58,45, 0.907666D-02 / 52,58,46, 0.160666D-02 / 52,58,47, 0.253520D-01 / 52,58,48, 0.459731D-02 / 52,58,49, 0.177676D-02 / 52,58,50, -.103337D-02 / 53,58, 1, 0.204634D-01 / 53,58, 2, 0.179650D-01 / 53,58, 3, 0.314507D-01 / 53,58, 4, -.324183D-01 / 53,58, 5, -.449156D-01 / 53,58, 6, -.298503D-01 / 53,58, 7, 0.621967D-01 / 53,58, 8, -.353235D-01 / 53,58,11, -.141451D-01 / 53,58,12, -.907110D-02 / 53,58,14, 0.164327D-01 / 53,58,15, -.146490D-01 / 53,58,16, -.127387D-01 / 53,58,17, 0.966291D-02 / 53,58,18, -.343191D-01 / 53,58,19, 0.636232D-01 / 53,58,20, 0.185681D-01 / 53,58,21, 0.102707D+00 / 53,58,22, -.137280D-01 / 53,58,24, -.191583D-01 / 53,58,25, -.257462D-02 / 53,58,26, 0.228653D-01 / 53,58,27, 0.126137D-01 / 53,58,28, 0.114121D+00 / 53,58,29, -.117321D-01 / 53,58,30, 0.232709D+00 / 53,58,31, -.141977D-01 / 53,58,32, 0.194579D-01 / 53,58,33, 0.118599D+00 / 53,58,34, -.304828D-01 / 53,58,35, 0.441034D-01 / 53,58,36, -.194280D+00 / 53,58,37, 0.204903D-01 / 53,58,38, 0.113736D+00 / 53,58,39, -.129888D+00 / 53,58,40, -.114273D-01 / 53,58,41, 0.759380D-01 / 53,58,42, 0.379342D+00 / 53,58,43, 0.648979D+00 / 53,58,44, 0.508596D-01 / 53,58,45, 0.276643D-01 / 53,58,47, -.899707D-02 / 53,58,48, -.497876D-02 / 53,58,50, 0.216761D-02 / 53,58,52, 0.160743D-01 / 54,58, 1, -.335552D-01 / 54,58, 2, 0.107440D-01 / 54,58, 3, -.383247D-01 / 54,58, 4, -.574321D-01 / 54,58, 5, 0.145198D-01 / 54,58, 6, -.216217D-01 / 54,58, 7, 0.104903D-01 / 54,58, 8, 0.110692D-01 / 54,58, 9, 0.853154D-01 / 54,58,10, 0.460916D-01 / 54,58,11, 0.199590D-01 / 54,58,12, 0.644438D-01 / 54,58,13, -.436849D-01 / 54,58,14, 0.434819D-01 / 54,58,15, 0.703766D-01 / 54,58,16, 0.582935D-01 / 54,58,17, -.256116D-01 / 54,58,18, -.527201D-02 / 54,58,19, 0.290099D-01 / 54,58,20, 0.203211D-01 / 54,58,21, 0.140393D-01 / 54,58,22, -.169118D-01 / 54,58,23, 0.129728D+00 / 54,58,24, 0.648896D-01 / 54,58,25, 0.201320D+00 / 54,58,26, 0.780649D-02 / 54,58,27, -.713778D-01 / 54,58,28, 0.670423D-01 / 54,58,29, -.227207D-01 / 54,58,30, 0.108402D-01 / 54,58,31, 0.140947D-01 / 54,58,32, -.150086D+00 / 54,58,33, 0.711765D-01 / 54,58,34, 0.445938D-01 / 54,58,35, -.552083D-02 / 54,58,36, 0.118690D-01 / 54,58,37, -.695352D+00 / 54,58,39, -.186867D-01 / 54,58,40, -.791906D-02 / 54,58,41, 0.850096D-01 / 54,58,42, 0.318646D+00 / 54,58,43, -.206924D+00 / 54,58,44, -.104610D+00 / 54,58,45, 0.108660D-02 / 54,58,46, -.355182D-02 / 54,58,48, 0.856068D-02 / 54,58,49, -.271472D-01 / 55,58, 1, -.252555D-01 / 55,58, 2, -.125205D-02 / 55,58, 3, -.634333D-01 / 55,58, 4, 0.649965D-01 / 55,58, 5, -.151563D+00 / 55,58, 6, 0.484755D-01 / 55,58, 7, -.558169D-01 / 55,58, 8, -.459082D-01 / 55,58, 9, 0.146753D-01 / 55,58,10, -.145991D-02 / 55,58,11, -.310627D-01 / 55,58,12, 0.102128D-01 / 55,58,13, -.231020D-01 / 55,58,14, 0.159033D-01 / 55,58,15, -.286840D-01 / 55,58,16, 0.101922D+00 / 55,58,17, 0.629265D-01 / 55,58,18, 0.110314D+00 / 55,58,19, 0.100839D-01 / 55,58,20, -.105141D+00 / 55,58,21, -.222362D-01 / 55,58,22, 0.199242D+00 / 55,58,23, 0.885252D-01 / 55,58,24, -.212192D+00 / 55,58,25, 0.474828D-01 / 55,58,26, 0.200677D-01 / 55,58,27, 0.229036D-01 / 55,58,28, -.905955D-01 / 55,58,29, 0.310856D+00 / 55,58,30, 0.242281D-01 / 55,58,31, 0.387752D-01 / 55,58,32, -.394421D-01 / 55,58,33, -.623009D-01 / 55,58,34, -.129818D-01 / 55,58,35, -.713277D-01 / 55,58,36, -.325455D-01 / 55,58,37, -.997398D-01 / 55,58,38, -.569964D-01 / 55,58,39, -.121741D+00 / 55,58,40, 0.759349D-02 / 55,58,41, 0.583119D-01 / 55,58,42, 0.121078D-01 / 55,58,43, 0.622239D-02 / 55,58,44, 0.287394D+00 / 55,58,48, 0.356411D-02 / 55,58,49, -.332588D-02 / 55,58,50, 0.538068D-02 / 55,58,54, 0.165292D-02 / 56,58, 1, 0.142137D-01 / 56,58, 2, -.148618D-01 / 56,58, 3, -.333846D-01 / 56,58, 4, 0.249248D-01 / 56,58, 5, -.740047D-01 / 56,58, 6, 0.282121D-01 / 56,58, 7, -.585059D-01 / 56,58, 8, -.714291D-01 / 56,58,10, 0.168031D-01 / 56,58,11, 0.375536D-01 / 56,58,12, -.127166D-02 / 56,58,13, -.552453D-01 / 56,58,14, 0.321554D-01 / 56,58,15, -.953445D-01 / 56,58,16, -.187544D-01 / 56,58,17, 0.412296D-01 / 56,58,18, -.789755D-01 / 56,58,19, 0.789353D-01 / 56,58,20, 0.294100D-01 / 56,58,21, -.565700D-01 / 56,58,22, -.140272D+00 / 56,58,23, 0.862061D-01 / 56,58,24, -.197418D+00 / 56,58,25, 0.191919D-01 / 56,58,26, -.698863D-02 / 56,58,27, -.202361D-01 / 56,58,28, 0.334655D+00 / 56,58,29, -.401869D+00 / 56,58,30, -.144524D-01 / 56,58,31, -.106376D-01 / 56,58,32, 0.439126D-01 / 56,58,33, 0.223837D+00 / 56,58,34, 0.946744D-02 / 56,58,35, 0.676282D-01 / 56,58,36, 0.112107D+00 / 56,58,37, 0.526187D-02 / 56,58,38, -.200557D-01 / 56,58,39, 0.186113D+00 / 56,58,40, -.173989D-01 / 56,58,41, -.882218D-01 / 56,58,42, -.638414D-01 / 56,58,43, -.703560D-01 / 56,58,44, 0.179354D+00 / 56,58,48, -.119349D-02 / 56,58,50, -.101429D-01 / 56,58,52, -.197861D-02 / 56,58,54, 0.172308D-02 / 57,58, 1, -.220399D-01 / 57,58, 2, -.353508D-02 / 57,58, 3, 0.880729D-02 / 57,58, 4, 0.139927D-01 / 57,58, 5, 0.285784D-01 / 57,58, 6, -.159660D-01 / 57,58, 7, 0.520680D-01 / 57,58, 8, 0.270080D-01 / 57,58, 9, -.371630D-02 / 57,58,10, 0.148641D-01 / 57,58,11, -.394346D-01 / 57,58,12, 0.233949D-01 / 57,58,13, 0.303251D-01 / 57,58,14, 0.132489D-01 / 57,58,15, 0.142799D-01 / 57,58,16, -.913914D-01 / 57,58,17, 0.948019D-01 / 57,58,18, -.214635D-01 / 57,58,19, 0.137155D+00 / 57,58,20, -.366083D-01 / 57,58,21, 0.876804D-02 / 57,58,22, 0.161155D+00 / 57,58,23, -.199587D-01 / 57,58,24, 0.107375D+00 / 57,58,25, 0.153060D-01 / 57,58,26, -.220865D-01 / 57,58,27, 0.507488D-01 / 57,58,28, 0.421399D+00 / 57,58,29, 0.342244D+00 / 57,58,30, -.380785D-01 / 57,58,31, 0.113655D-01 / 57,58,32, 0.471577D-01 / 57,58,33, 0.251471D+00 / 57,58,34, -.100755D+00 / 57,58,35, -.860210D-01 / 57,58,36, 0.123110D+00 / 57,58,37, 0.593679D-01 / 57,58,38, -.235019D+00 / 57,58,39, 0.705362D-01 / 57,58,40, 0.478668D-01 / 57,58,41, 0.352039D-01 / 57,58,42, -.925486D-01 / 57,58,43, -.528078D-01 / 57,58,44, -.793939D-01 / 57,58,45, 0.135946D-02 / 57,58,47, -.305702D-02 / 57,58,48, 0.102744D-01 / 57,58,49, 0.664389D-02 / 57,58,50, -.137786D-02 / 57,58,52, -.233019D-02 / ***************** 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) -1.12604 0.12726 -0.63645 -0.10512 1.23290 -0.67886 Q( 2) 0.86646 -0.24245 0.58157 -0.45763 -1.20351 0.46365 Q( 3) -1.03777 0.12006 -0.58732 1.01035 0.20637 -0.27504 Q( 4) -1.05045 -0.60554 0.56622 -0.08658 0.09721 1.23759 Q( 5) -0.39836 -0.49112 0.60247 0.77147 -0.37717 0.17866 Q( 6) 1.72090 0.53044 2.67225 0.13102 0.29001 1.92154 Q( 7) -0.03646 -0.05479 0.15204 -1.34895 1.18664 -0.03517 Q( 8) -1.98489 0.89618 -0.78993 0.11324 -0.42316 -1.43197 Q( 9) 2.47339 -0.11100 3.09152 0.21472 -0.04504 2.39817 Q( 10) 0.88864 -0.65747 -0.51372 0.51939 0.03842 0.38642 Q( 11) -1.57614 0.28759 -0.48205 0.43834 -0.59008 -1.37232 Q( 12) 2.59514 0.65406 2.65987 -0.06343 -0.12346 1.00212 Q( 13) 2.67782 -1.01946 1.07087 0.56178 0.72309 3.24069 Q( 14) -0.02271 -0.11059 -0.09626 -1.51973 -1.14700 0.09321 Q( 15) 0.11672 -0.19199 0.35277 -0.17491 -0.60366 -1.00745 Q( 16) -1.34622 0.95995 0.28501 -0.23481 -0.36435 0.93522 Q( 17) 0.96887 1.38929 -1.25461 0.00279 -0.05154 0.22710 Q( 18) 0.67806 -1.05457 0.86625 0.11562 -0.12182 -1.55559 Q( 19) 0.74419 0.29099 0.76837 -0.04130 0.70135 -1.96967 Q( 20) 0.01837 -0.29915 -0.78670 -0.61015 -0.29024 1.30013 Q( 21) 0.58660 -0.26515 -1.40648 -0.01015 0.06658 0.69887 Q( 22) -0.36394 -0.33580 -0.98971 -0.66306 -1.54707 0.80176 Q( 23) -0.40665 -0.31017 0.41182 0.71759 -0.36396 0.00586 Q( 24) 2.43954 2.30276 -2.65504 -0.34886 -0.31562 0.45184 Q( 25) 1.19834 0.29434 -0.18958 0.62846 1.29325 -2.93434 Q( 26) -0.18203 -0.23670 -0.19675 0.07139 0.16646 -0.22488 Q( 27) -0.13233 -0.27652 -0.21668 -0.72963 -2.77279 0.43187 Q( 28) -1.83246 1.26266 0.83112 0.10618 0.10448 -1.80658 Q( 29) 1.44378 1.34109 -1.48685 0.99132 -0.33247 -0.14254 Q( 30) -2.18581 0.64307 -1.09911 -0.35807 -0.48356 1.14953 Q( 31) -0.09676 0.20988 -1.30123 0.10190 -0.14878 -1.44135 Q( 32) -1.48266 2.52312 2.34045 1.29610 3.01046 4.85426 Q( 33) 5.23946 1.57882 -0.74799 -0.13548 -0.02688 4.08885 Q( 34) -2.49640 0.33188 0.65880 -1.50282 0.00730 -1.06711 Q( 35) -6.36730 1.05337 0.98605 0.39896 -0.42521 -4.93398 Q( 36) -1.23678 -0.75530 1.03938 3.75471 -1.65246 0.20281 Q( 37) 0.69078 -0.95590 -0.55134 0.40134 0.62031 -0.94650 Q( 38) -0.42636 0.21451 2.45292 3.92535 -2.35876 0.02918 Q( 39) 8.26887 2.22371 13.60502 -1.72286 -1.48431 6.94764 Q( 40) -6.94369 -0.67523 -1.42918 -1.30201 0.58554 -6.11789 Q( 41) 5.14029 -0.70864 -2.80969 0.57479 0.46195 7.34613 Q( 42) 7.57726 2.39821 3.89336 0.52247 -2.69676 -0.93104 Q( 43) 5.77256 2.76091 -0.73960 -1.30181 2.16784 0.52814 Q( 44) -8.62282 1.51059 -7.15144 3.80598 1.51538 -3.91368 Q( 45) 2.71849 -0.56236 5.29282 6.24004 -3.27999 1.82106 Q( 46) -13.51366 -0.48246 -18.24575 0.25461 -1.83870 -12.90344 Q( 47) 4.81745 2.31394 -3.91269 7.78677 -3.32016 1.40465 Q( 48) -4.23911 -2.77406 -14.84184 -0.42378 -0.22947 -30.43242 Q( 49) 13.23503 -9.37798 -0.11299 -0.26797 1.71156 12.40842 Q( 50) 2.79324 0.28777 2.10379 3.42145 -5.64259 2.43748 Q( 51) -1.76224 5.60209 -5.84539 3.44247 0.24749 -2.15957 Q( 52) 0.77202 13.41442 0.86724 -3.39186 -1.60623 2.25665 Q( 53) 0.63854 2.73679 3.06451 0.63245 4.96495 -0.14461 Q( 54) 2.29728 -0.04679 -10.57153 3.85139 4.45891 -11.73864 Q( 55) 0.94645 -2.45751 -13.67355 -3.82040 -5.08758 -9.42859 Q( 56) -3.91205 -2.82923 4.44240 -4.10139 -5.26591 3.58798 Q( 57) 8.94161 5.12662 -14.67772 -3.15476 -0.69320 -4.86717 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) 0.00002 0.00001 0.00001 Q( 2) 0.00001 0.00001 0.00001 Q( 3) 0.00000 0.00000 0.00000 Q( 4) 0.00000 0.00001 0.00000 Q( 5) 0.00001 -0.00001 -0.00000 Q( 6) 0.00002 0.00000 0.00000 Q( 7) -0.00002 0.00005 0.00003 Q( 8) 0.00006 -0.00002 0.00001 Q( 9) -0.00000 0.00001 0.00001 Q( 10) -0.00004 0.00004 0.00002 Q( 11) -0.00001 0.00000 0.00000 Q( 12) -0.00001 0.00004 0.00002 Q( 13) 0.00002 -0.00002 -0.00000 Q( 14) -0.00007 0.00001 0.00000 Q( 15) -0.00001 -0.00001 -0.00001 Q( 16) -0.00001 -0.00000 -0.00002 Q( 17) -0.00002 -0.00002 -0.00000 Q( 18) -0.00000 -0.00000 -0.00002 Q( 19) -0.00001 -0.00001 -0.00000 Q( 20) -0.00002 -0.00000 -0.00000 Q( 21) 0.00009 -0.00000 0.00003 Q( 22) 0.00003 0.00002 0.00001 Q( 23) 0.00002 0.00002 0.00001 Q( 24) 0.00002 0.00001 0.00001 Q( 25) 0.00000 0.00001 0.00000 Q( 26) 0.00006 -0.00004 0.00001 Q( 27) 0.00005 -0.00003 -0.00002 Q( 28) 0.00004 0.00001 -0.00002 Q( 29) 0.00003 0.00002 0.00003 Q( 30) 0.00001 0.00000 -0.00000 Q( 31) 0.00003 -0.00003 -0.00001 Q( 32) 0.00004 0.00000 0.00001 Q( 33) 0.00012 -0.00008 -0.00002 Q( 34) 0.00007 -0.00003 -0.00001 Q( 35) 0.00010 -0.00005 0.00000 Q( 36) 0.00002 0.00003 0.00000 Q( 37) 0.00001 -0.00000 0.00001 Q( 38) -0.00006 0.00005 0.00001 Q( 39) 0.00003 0.00005 0.00001 Q( 40) 0.00010 0.00005 0.00003 Q( 41) -0.00001 0.00007 0.00004 Q( 42) -0.00000 0.00009 0.00006 Q( 43) 0.00007 0.00006 0.00005 Q( 44) 0.00003 0.00004 0.00003 Q( 45) 0.00003 0.00008 0.00004 Q( 46) 0.00003 0.00006 0.00005 Q( 47) 0.00001 0.00001 0.00000 Q( 48) 0.00000 0.00004 0.00001 Q( 49) -0.00004 -0.00000 -0.00000 Q( 50) 0.00012 -0.00006 -0.00001 Q( 51) 0.00003 0.00003 0.00001 Q( 52) -0.00011 0.00007 0.00002 Q( 53) 0.00003 -0.00001 -0.00000 Q( 54) -0.00009 0.00005 0.00003 Q( 55) -0.00002 -0.00002 0.00000 Q( 56) -0.00001 0.00001 -0.00003 Q( 57) -0.00006 -0.00007 -0.00002 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) 0.45148 0.28153 0.25722 Q( 2) 0.35876 0.23080 0.19081 Q( 3) 0.11951 0.08792 0.08902 Q( 4) 0.10193 0.20202 0.05422 Q( 5) 0.39035 -0.15067 -0.00944 Q( 6) 0.45129 0.02994 0.07512 Q( 7) -0.48459 1.54168 0.89073 Q( 8) 1.74099 -0.72557 0.15644 Q( 9) -0.03875 0.33636 0.15007 Q( 10) -1.16068 1.11584 0.59562 Q( 11) -0.30426 0.14710 0.07543 Q( 12) -0.19890 1.33102 0.72952 Q( 13) 0.67482 -0.54711 -0.08137 Q( 14) -2.19340 0.26473 0.13262 Q( 15) -0.40374 -0.22203 -0.20214 Q( 16) -0.21366 -0.09787 -0.49389 Q( 17) -0.74856 -0.54342 -0.08131 Q( 18) -0.14742 -0.07305 -0.45754 Q( 19) -0.21270 -0.36523 -0.11111 Q( 20) -0.59105 -0.07542 -0.05573 Q( 21) 2.76043 -0.07049 0.85500 Q( 22) 0.83217 0.46109 0.15355 Q( 23) 0.62804 0.59648 0.29662 Q( 24) 0.71651 0.27347 0.17365 Q( 25) 0.13916 0.44521 0.14915 Q( 26) 1.76385 -1.09655 0.17419 Q( 27) 1.47332 -0.91846 -0.45451 Q( 28) 1.16837 0.32668 -0.52240 Q( 29) 0.99394 0.54279 0.74953 Q( 30) 0.35998 0.09543 -0.14027 Q( 31) 0.92444 -0.97038 -0.25049 Q( 32) 1.15533 0.07337 0.29057 Q( 33) 3.61685 -2.32041 -0.52272 Q( 34) 1.95379 -0.75490 -0.40264 Q( 35) 2.93097 -1.51711 0.13479 Q( 36) 0.69642 0.80101 0.12828 Q( 37) 0.37149 -0.09352 0.32273 Q( 38) -1.77337 1.47696 0.43045 Q( 39) 1.04349 1.40456 0.34372 Q( 40) 2.96327 1.52189 0.88585 Q( 41) -0.15781 1.97675 1.22464 Q( 42) -0.04621 2.67375 1.77108 Q( 43) 2.21074 1.76439 1.51698 Q( 44) 0.96564 1.16132 0.78060 Q( 45) 0.94739 2.27156 1.34105 Q( 46) 0.77082 1.71266 1.45239 Q( 47) 0.18751 0.39607 0.11623 Q( 48) 0.02548 1.32012 0.44644 Q( 49) -1.14822 -0.04473 -0.01527 Q( 50) 3.49350 -1.66978 -0.20594 Q( 51) 0.93483 0.86719 0.42771 Q( 52) -3.19921 2.12744 0.49793 Q( 53) 0.83386 -0.24269 -0.05474 Q( 54) -2.61121 1.37464 0.89205 Q( 55) -0.60986 -0.56642 0.08368 Q( 56) -0.43807 0.42028 -0.76893 Q( 57) -1.83504 -1.95647 -0.49014 ================================================== 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 -0.1631302761D-06 -0.4890522644D-02 TauP bbaa 0.2961021525D-07 0.8876919213D-03 TauP bbbb -0.7795041159D-07 -0.2336894549D-02 TauP ccaa -0.6259929234D-08 -0.1876679572D-03 TauP ccbb -0.3800083400D-07 -0.1139236343D-02 TauP cccc -0.1287125995D-07 -0.3858706658D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.5385920963 | [2B-A-C]/[A-C] Delta : 0.2307039519 | [B-C]/[A-C] Sigma : 7.6691016360 | [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 : 0.1135270894D-07 0.3403456519D-03 DELTA K : 0.5982534991D-07 0.1793518870D-02 DELTA JK : -0.3039548983D-07 -0.9112338609D-03 delta J : 0.4067446978D-08 0.1219389927D-03 delta K : -0.1447707949D-08 -0.4340119246D-04 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 0.070017277 0.070017273 2099.06504 b 0.044847044 0.044847060 1344.48105 c 0.037298751 0.037298739 1118.18806 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1088958383D-07 0.3264615104D-03 DJK -0.2761673917D-07 -0.8279290117D-03 DK 0.5750972436D-07 0.1724098162D-02 dJ 0.4067446978D-08 0.1219389927D-03 R5 0.4275607519D-08 0.1281794888D-03 R6 -0.2315625554D-09 -0.6942070766D-05 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.1144709470D-07 0.3431752658D-03 D JK : -0.3096180438D-07 -0.9282115441D-03 D K : 0.6029727870D-07 0.1807666939D-02 d 1 : -0.4067446978D-08 -0.1219389927D-03 d 2 : 0.4719287923D-10 0.1414806926D-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 0.070017277 0.070017273 2099.06503 b 0.044847044 0.044847063 1344.48114 c 0.037298751 0.037298736 1118.18798 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1948760290D-07 0.5842236373D-03 DJK -0.5378031342D-07 -0.1612293235D-02 DK 0.7507527954D-07 0.2250700259D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1088958383D-07 0.3264615104D-03 DJK -0.2761673917D-07 -0.8279290117D-03 DK 0.5750972436D-07 0.1724098162D-02 dJ 0.4067446978D-08 0.1219389927D-03 R5 0.4275607519D-08 0.1281794888D-03 R6 -0.2315625554D-09 -0.6942070766D-05 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.0700173 A00= 0.0696398 A0= 0.0696398 Be= 0.0448470 B00= 0.0445697 B0= 0.0445697 Ce= 0.0372988 C00= 0.0370700 C0= 0.0370700 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 2099.065 A00= 2087.748 A0= 2087.748 Be= 1344.481 B00= 1336.165 B0= 1336.165 Ce= 1118.188 C00= 1111.331 C0= 1111.330 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.1321620488D-12 0.3962118546D-02 Phi aab -0.4982403671D-13 -0.1493687043D-02 Phi aac -0.5672165498D-13 -0.1700472437D-02 Phi abb 0.2654713514D-13 0.7958630895D-03 Phi abc 0.1033326863D-12 0.3097836000D-02 Phi acc -0.5384854480D-14 -0.1614338760D-03 Phi bbb 0.3212657632D-13 0.9631305283D-03 Phi bbc 0.1498560065D-13 0.4492570053D-03 Phi bcc 0.7730040237D-14 0.2317407763D-03 Phi ccc 0.5200375855D-15 0.1559033460D-04 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.5385920963 | [2B-A-C]/[A-C] Delta : 0.2307039519 | [B-C]/[A-C] Sigma : 7.6691016360 | [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 : 0.1632330695D-13 0.4893604314D-03 Phi K : 0.2686723743D-12 0.8054595148D-02 Phi JK : -0.1655270506D-13 -0.4962376137D-03 Phi KJ : -0.1362809274D-12 -0.4085599420D-02 phi j : 0.7901634684D-14 0.2368850484D-03 phi k : 0.4787484390D-13 0.1435251713D-02 phi jk : 0.2604638498D-13 0.7808509776D-03 rho : 0.2787554346D-09 mu : 0.3313402689D-14 nu : -0.1815622477D-15 lambda : -0.1831655708D-14 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.1487317766D-13 0.4458866490D-03 H K : 0.2441772818D-12 0.7320250748D-02 H JK : -0.1834982613D-13 -0.5501139479D-03 H KJ : -0.1085385845D-12 -0.3253904904D-02 h 1 : 0.7816081027D-14 0.2343202143D-03 h 2 : 0.7250646445D-15 0.2173689120D-04 h 3 : 0.8555365719D-16 0.2564834118D-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 0.019524 0.019524 0.103600 2 0.019530 0.019530 0.103669 3 0.019542 0.019542 0.103798 4 0.019568 0.019568 0.104069 5 0.019684 0.019684 0.105305 6 0.019717 0.019717 0.105663 7 0.019782 0.019783 0.106365 8 0.019884 0.019884 0.107454 9 0.019919 0.019919 0.107836 10 0.019938 0.019938 0.108039 11 0.019972 0.019972 0.108411 12 0.019985 0.019985 0.108552 13 0.020015 0.020015 0.108885 14 0.039855 0.039909 0.431716 15 0.039958 0.040014 0.433964 16 0.040051 0.040108 0.435987 17 0.040216 0.040274 0.439570 18 0.041319 0.041392 0.464026 19 0.041407 0.041482 0.466009 20 0.041509 0.041585 0.468295 21 0.042457 0.042548 0.489939 22 0.044558 0.044690 0.539628 23 0.044747 0.044883 0.544202 24 0.046737 0.046924 0.593694 25 0.046900 0.047092 0.597828 26 0.047191 0.047392 0.605278 27 0.047661 0.047876 0.617384 28 0.049118 0.049384 0.655722 29 0.050922 0.051263 0.704782 30 0.054479 0.055008 0.806657 31 0.057204 0.057921 0.889384 32 0.058789 0.059635 0.939351 33 0.058953 0.059813 0.944591 34 0.061363 0.062451 1.023412 35 0.061472 0.062571 1.027038 36 0.063153 0.064436 1.083991 37 0.064692 0.066159 1.137463 38 0.069668 0.071855 1.319167 39 0.070770 0.073144 1.361259 40 0.071378 0.073859 1.384741 41 0.076668 0.080216 1.597603 42 0.081513 0.086266 1.805880 43 0.085004 0.090768 1.963868 44 0.085253 0.091094 1.975392 45 0.093142 0.101757 2.357891 46 0.101338 0.113563 2.791155 47 0.120869 0.144896 3.970724 48 0.150394 0.201370 6.147516 49 0.182943 0.276910 9.096337 50 0.212843 0.358865 12.312811 51 0.228152 0.405524 14.147741 52 0.239334 0.441623 15.568491 53 0.289407 0.624250 22.764299 54 0.406568 1.186016 44.926667 55 0.419403 1.259021 47.807826 56 0.867138 5.225031 204.368071 57 0.998661 6.914499 271.064745 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 -0.001980 0.006797 2 0.001128 -0.009530 3 -0.000162 0.015286 4 0.004318 0.029591 5 0.000429 -0.003454 6 0.007847 -0.023496 7 -0.000173 -0.000797 8 -0.000003 0.030417 9 -0.024121 -0.164839 10 0.007179 0.027736 11 -0.004682 0.015141 12 -0.003589 -0.090301 13 0.012602 -0.027494 14 0.000184 0.001835 15 0.005803 0.016709 16 0.000554 -0.010607 17 0.000646 -0.000132 18 -0.003449 0.000811 19 0.002023 0.008843 20 -0.002812 -0.007672 21 0.018710 0.051565 22 -0.002982 -0.008459 23 0.000133 0.000200 24 0.000286 -0.006748 25 -0.001822 0.010756 26 0.001381 0.035698 27 -0.000155 0.001344 28 -0.004385 0.018971 29 -0.000829 -0.000507 30 0.000788 -0.004846 31 0.001676 0.041941 32 0.006393 -0.054593 33 0.000812 -0.124217 34 -0.004791 0.019477 35 -0.016925 0.073073 36 -0.000689 0.001140 37 0.000120 0.012512 38 0.007813 -0.009452 39 0.058699 -0.043153 40 -0.016697 0.017088 41 0.007606 -0.022127 42 0.006961 0.004315 43 0.000429 -0.000216 44 -0.020817 0.010885 45 0.011134 -0.002100 46 -0.048659 -0.002340 47 0.003079 -0.004163 48 -0.047198 0.034270 49 0.038826 0.046605 50 0.039336 0.071681 51 -0.042320 -0.080755 52 0.033098 0.058370 53 0.046205 0.084954 54 -0.059510 -0.092680 55 -0.032112 -0.041974 56 0.076575 0.162009 57 -0.005175 -0.030145 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.051229 0.082191 Y(1) (Angs) 0.061583 0.120023 Z(1) (Angs) 0.042792 0.048803 X(2) (Angs) 0.029268 0.035634 Y(2) (Angs) 0.036973 0.072232 Z(2) (Angs) 0.034581 0.052183 X(3) (Angs) 0.053048 0.083122 Y(3) (Angs) 0.058441 0.107772 Z(3) (Angs) 0.043964 0.055194 X(4) (Angs) 0.064031 0.137665 Y(4) (Angs) 0.057808 0.121267 Z(4) (Angs) 0.038824 0.055365 X(5) (Angs) 0.047437 0.069793 Y(5) (Angs) 0.067432 0.149888 Z(5) (Angs) 0.039457 0.051651 X(6) (Angs) 0.128789 0.187524 Y(6) (Angs) 0.156964 0.279013 Z(6) (Angs) 0.109324 0.116484 X(7) (Angs) 0.134297 0.179590 Y(7) (Angs) 0.128763 0.245088 Z(7) (Angs) 0.139096 0.179973 X(8) (Angs) 0.169257 0.320120 Y(8) (Angs) 0.093041 0.107009 Z(8) (Angs) 0.137105 0.180606 X(9) (Angs) 0.113381 0.180095 Y(9) (Angs) 0.172591 0.310333 Z(9) (Angs) 0.110229 0.117283 X(10) (Angs) 0.143156 0.214242 Y(10) (Angs) 0.125506 0.176468 Z(10) (Angs) 0.143418 0.185829 X(11) (Angs) 0.134932 0.169622 Y(11) (Angs) 0.149278 0.248339 Z(11) (Angs) 0.131340 0.177279 X(12) (Angs) 0.058378 0.105003 Y(12) (Angs) 0.042350 0.072257 Z(12) (Angs) 0.046914 0.076044 X(13) (Angs) 0.047927 0.066509 Y(13) (Angs) 0.042292 0.059635 Z(13) (Angs) 0.066501 0.132459 X(14) (Angs) 0.081723 0.179645 Y(14) (Angs) 0.044877 0.072543 Z(14) (Angs) 0.076340 0.182748 X(15) (Angs) 0.201010 0.354770 Y(15) (Angs) 0.149016 0.253317 Z(15) (Angs) 0.172543 0.366788 X(16) (Angs) 0.118851 0.218571 Y(16) (Angs) 0.137012 0.197195 Z(16) (Angs) 0.200459 0.302499 X(17) (Angs) 0.203741 0.354890 Y(17) (Angs) 0.137135 0.212104 Z(17) (Angs) 0.177814 0.381808 X(18) (Angs) 0.143204 0.190711 Y(18) (Angs) 0.137520 0.222319 Z(18) (Angs) 0.159852 0.306885 X(19) (Angs) 0.138268 0.176475 Y(19) (Angs) 0.145758 0.239041 Z(19) (Angs) 0.155347 0.293761 X(20) (Angs) 0.141939 0.198899 Y(20) (Angs) 0.146145 0.235887 Z(20) (Angs) 0.124954 0.155893 X(21) (Angs) 0.133364 0.174739 Y(21) (Angs) 0.135319 0.235569 Z(21) (Angs) 0.148924 0.203372 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) 0.831342 0.835506 0.842323 Y(1) (Angs) -0.028931 -0.024547 -0.021494 Z(1) (Angs) 1.400851 1.405751 1.402603 X(2) (Angs) -0.304562 -0.304292 -0.301811 Y(2) (Angs) 0.442241 0.443939 0.442472 Z(2) (Angs) -0.027796 -0.026091 -0.024160 X(3) (Angs) 0.776857 0.775044 0.774445 Y(3) (Angs) -0.276153 -0.279716 -0.285153 Z(3) (Angs) -1.398801 -1.401649 -1.396746 X(4) (Angs) 1.866983 1.874266 1.870899 Y(4) (Angs) -1.070803 -1.073396 -1.062039 Z(4) (Angs) -0.635471 -0.639083 -0.639368 X(5) (Angs) 2.171147 2.179476 2.171506 Y(5) (Angs) -0.355650 -0.357444 -0.357318 Z(5) (Angs) 0.696779 0.700423 0.700611 X(6) (Angs) 2.829263 2.837788 2.818554 Y(6) (Angs) -0.959875 -0.965870 -0.963535 Z(6) (Angs) 1.327073 1.333675 1.331317 X(7) (Angs) 2.705955 2.721244 2.710471 Y(7) (Angs) 0.577135 0.576070 0.561301 Z(7) (Angs) 0.487772 0.492455 0.498265 X(8) (Angs) 1.496332 1.509156 1.521781 Y(8) (Angs) -2.078904 -2.087786 -2.066241 Z(8) (Angs) -0.418933 -0.423731 -0.429965 X(9) (Angs) 2.774104 2.783757 2.768565 Y(9) (Angs) -1.194372 -1.193302 -1.171058 Z(9) (Angs) -1.233024 -1.240639 -1.239210 X(10) (Angs) 1.227316 1.219966 1.208556 Y(10) (Angs) 0.554122 0.549439 0.524533 Z(10) (Angs) -1.952725 -1.964136 -1.966844 X(11) (Angs) 0.248742 0.240837 0.245819 Y(11) (Angs) -0.892496 -0.899274 -0.909645 Z(11) (Angs) -2.128815 -2.126568 -2.103005 X(12) (Angs) -0.367941 -0.371143 -0.372196 Y(12) (Angs) 2.063497 2.066857 2.060310 Z(12) (Angs) -0.177382 -0.179311 -0.180599 X(13) (Angs) -2.087952 -2.091926 -2.084803 Y(13) (Angs) -0.132745 -0.133290 -0.146170 Z(13) (Angs) 0.063390 0.066798 0.070595 X(14) (Angs) -2.281637 -2.291080 -2.297071 Y(14) (Angs) -1.655267 -1.658553 -1.643022 Z(14) (Angs) 0.154958 0.149099 0.141968 X(15) (Angs) -1.816135 -1.835721 -1.866062 Y(15) (Angs) -2.069311 -2.079750 -2.052653 Z(15) (Angs) 1.052779 1.038054 0.985420 X(16) (Angs) -3.341494 -3.344079 -3.318360 Y(16) (Angs) -1.918615 -1.927296 -1.925806 Z(16) (Angs) 0.189649 0.177165 0.164955 X(17) (Angs) -1.848105 -1.858429 -1.881850 Y(17) (Angs) -2.170732 -2.169656 -2.127496 Z(17) (Angs) -0.705886 -0.703505 -0.668921 X(18) (Angs) -2.556979 -2.558716 -2.540050 Y(18) (Angs) 0.358995 0.355632 0.321264 Z(18) (Angs) 0.922813 0.928380 0.913489 X(19) (Angs) -2.606293 -2.610311 -2.595001 Y(19) (Angs) 0.259360 0.266765 0.244963 Z(19) (Angs) -0.818709 -0.811224 -0.780428 X(20) (Angs) 0.932498 0.936251 0.949286 Y(20) (Angs) 0.748578 0.757434 0.753551 Z(20) (Angs) 2.160345 2.162525 2.147822 X(21) (Angs) 0.445502 0.447457 0.463482 Y(21) (Angs) -0.921087 -0.913686 -0.894782 Z(21) (Angs) 1.906431 1.918030 1.916325 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 Si 1.885023 0.000000 3 C 2.811075 1.888177 0.000000 4 C 2.510907 2.715543 1.550006 0.000000 5 C 1.548399 2.700143 2.518297 1.542352 0.000000 6 H 2.205400 3.690862 3.479977 2.188577 1.093379 7 H 2.171452 3.057322 2.829961 2.163620 1.095350 8 H 2.820676 3.122880 2.174327 1.095691 2.160970 9 H 3.474173 3.689073 2.204451 1.093256 2.188870 10 H 3.426838 2.462624 1.095035 2.187399 2.956073 11 H 3.680178 2.549892 1.091652 2.209202 3.459454 12 F 2.882249 1.629375 2.876871 3.876670 3.614332 13 C 3.212765 1.876008 3.219581 4.124303 4.311704 14 C 3.726641 2.888211 3.697365 4.263498 4.670102 15 H 3.360571 3.124162 3.993653 4.172836 4.354513 16 H 4.738194 3.852776 4.709743 5.341146 5.752326 17 H 4.025554 3.109656 3.310587 3.875136 4.627783 18 H 3.443796 2.446216 4.111906 4.903469 4.787169 19 H 4.102060 2.440688 3.474045 4.670450 5.049641 20 H 1.091598 2.532216 3.706996 3.464101 2.212600 21 H 1.095639 2.482437 3.383829 2.916211 2.181933 6 7 8 9 10 6 H 0.000000 7 H 1.755572 0.000000 8 H 2.465252 3.056117 0.000000 9 H 2.571406 2.470632 1.754379 0.000000 10 H 3.951645 2.853582 3.059038 2.442898 0.000000 11 H 4.313560 3.878691 2.426468 2.696484 1.755368 12 F 4.650407 3.478583 4.548994 4.647638 2.823986 13 C 5.143933 4.864728 4.106978 5.142697 3.940496 14 C 5.289492 5.474528 3.844719 5.263025 4.651502 15 H 4.783912 5.269934 3.624702 5.201991 5.017773 16 H 6.347532 6.548992 4.878589 6.320528 5.619451 17 H 5.241839 5.451152 3.357981 4.753522 4.293908 18 H 5.560077 5.285388 4.916601 5.956596 4.756857 19 H 5.969605 5.479768 4.739075 5.588709 4.008670 20 H 2.685307 2.443777 3.868493 4.322213 4.128205 21 H 2.453463 3.060541 2.802160 3.918323 4.204826 11 12 13 14 15 11 H 0.000000 12 F 3.595314 0.000000 13 C 3.292890 2.799980 0.000000 14 C 3.492886 4.195460 1.537522 0.000000 15 H 3.971291 4.548699 2.191589 1.092797 0.000000 16 H 4.395224 4.983368 2.185553 1.092637 1.759097 17 H 2.838200 4.516514 2.191507 1.093026 1.761877 18 H 4.330212 2.984569 1.095629 2.173170 2.542127 19 H 3.345799 2.945579 1.095683 2.172378 3.090230 20 H 4.643010 2.980792 3.781147 4.486726 4.089277 21 H 4.040142 3.729840 3.230584 3.323246 2.676218 16 17 18 19 20 16 H 0.000000 17 H 1.759477 0.000000 18 H 2.518036 3.091065 0.000000 19 H 2.510156 2.548122 1.745067 0.000000 20 H 5.409674 4.946656 3.722863 4.651574 0.000000 21 H 4.275949 3.694110 3.408960 4.258321 1.757675 21 21 H 0.000000 Interatomic angles: C1-Si2-C3= 96.32 Si2-C1-C4= 74.7884 C1-C4-C3= 84.0637 Si2-C3-C4=103.9031 Si2-C1-C5=103.2697 C1-C5-C3= 83.8372 Si2-C3-C5= 74.0316 C1-C5-C4=108.6608 Si2-C5-C4= 74.0027 C3-C4-C5=109.0483 Si2-C1-H6=128.7601 C3-C1-H6= 86.9687 C1-H6-C4= 69.7006 Si2-C4-H6= 97.0478 C3-C4-H6=136.4567 C1-C5-H6=112.0431 Si2-C5-H6=150.4438 C3-C5-H6=146.1401 C4-C5-H6=111.1248 Si2-C1-H7= 97.5717 C3-C1-H7= 67.8208 Si2-C3-H7= 77.974 C1-H7-C4= 70.7894 Si2-C4-H7= 76.6753 C3-C4-H7= 97.9262 C1-C5-H7=109.2417 Si2-C5-H7= 98.327 C3-C5-H7= 94.8566 C4-C5-H7=109.0461 C1-H7-H6= 67.3717 C3-H7-H6= 95.8892 C4-H7-H6= 66.9581 H6-C5-H7=106.6615 Si2-C1-H8= 80.489 C1-C3-H8= 67.5225 Si2-C3-H8=100.2384 C1-C4-H8= 94.7017 Si2-C4-H8=101.4142 C3-C4-H8=109.3358 C1-C5-H8= 97.6329 Si2-C5-H8= 79.0927 C3-H8-C5= 71.0245 C5-C4-H8=108.8213 C1-H6-H8= 74.0667 C3-H8-H6= 96.9923 H6-C4-H8= 91.0402 H6-C5-H8= 92.5737 H7-C1-H8= 74.2187 H7-C3-H8= 73.9787 H7-C4-H8=136.8316 H7-C5-H8=137.1423 H7-H6-H8= 91.1939 C1-C3-H9= 86.7998 Si2-C3-H9=128.5188 C1-C4-H9=146.3466 Si2-C4-H9=148.0826 C3-C4-H9=111.8596 C1-C5-H9=136.0627 Si2-C5-H9= 97.424 C3-H9-C5= 69.9478 C5-C4-H9=111.1556 C1-H6-H9= 93.0018 C3-H9-H6= 93.2286 H6-C4-H9= 97.5295 H6-C5-H9= 97.5089 C1-H7-H9= 96.6936 C3-H9-H7= 74.2598 H7-C4-H9= 92.7571 H7-C5-H9= 91.3513 H6-H7-H9= 72.7396 C1-H8-H9= 96.0075 C3-H8-H9= 67.2854 H8-C4-H9=106.5417 C5-H8-H9= 67.0506 H6-H8-H9= 72.9018 H7-H9-H8= 91.0442 C1-Si2-H10=103.2338 C1-C3-H10=115.413 Si2-C3-H10=108.3259 C1-C4-H10= 93.4125 Si2-H10-C4= 71.1824 C4-C3-H10=110.3969 C1-C5-H10= 93.8038 C5-Si2-H10= 69.6859 C5-C3-H10=102.5397 C5-C4-H10=103.4968 H6-C4-H10=129.119 H6-C5-H10=151.5147 C1-H7-H10= 84.8384 Si2-H10-H7= 69.7687 H7-C3-H10= 80.1069 H7-C4-H10= 81.9651 C5-H7-H10= 84.4522 H6-H7-H10=115.9895 H8-C3-H10=136.0948 H8-C4-H10=134.7133 H8-C5-H10= 71.5162 Si2-H10-H9= 97.5313 H9-C3-H10= 88.9205 H9-C4-H10= 89.8542 C5-H9-H10= 79.1094 H6-H9-H10=103.9824 H7-H9-H10= 71.0055 H8-H9-H10= 92.0868 C1-Si2-H11=111.2772 C1-C3-H11=136.4719 Si2-C3-H11=115.043 C1-C4-H11=102.274 Si2-H11-C4= 69.1589 C4-C3-H11=112.3407 C5-Si2-H11= 82.3844 C5-C3-H11=143.7553 C5-C4-H11=133.7026 H6-C4-H11=157.5375 H7-C3-H11=161.0517 H7-C4-H11=124.9939 C1-H8-H11= 88.7432 Si2-H11-H8= 77.6944 H8-C3-H11= 89.6179 H8-C4-H11= 87.7109 C5-H8-H11= 97.7285 H6-H8-H11=123.7206 Si2-H11-H9= 89.3179 H9-C3-H11=104.6801 H9-C4-H11=104.326 C5-H9-H11= 89.542 H6-H9-H11=109.915 H7-H9-H11= 97.1967 H9-H8-H11= 78.5195 Si2-H10-H11= 72.1933 H10-C3-H11=106.7874 C4-H10-H11= 67.1225 C5-H10-H11= 90.8179 H7-H10-H11=112.4146 H8-H11-H10= 92.6149 H9-H10-H11= 78.0347 C1-Si2-F12=109.9822 C1-C3-F12= 60.8794 C3-Si2-F12=109.5234 C4-C1-F12= 91.6492 C4-Si2-F12=124.3998 C4-C3-F12=119.1909 C5-C1-F12=105.3215 C5-Si2-F12=110.7522 C5-C3-F12= 83.84 H6-C1-F12=131.6882 H7-C1-F12= 85.7758 H7-C3-F12= 75.1085 H8-C1-F12=105.8094 H8-C3-F12=127.9246 H9-C3-F12=131.8627 C1-F12-H10= 73.8096 H10-Si2-F12= 84.677 C3-H10-F12= 81.655 C4-H10-F12=100.5828 C5-H10-F12= 77.3726 H7-H10-F12= 75.5664 H9-H10-F12=123.7123 H11-Si2-F12=116.9772 H11-C3-F12=123.4063 H11-H10-F12=100.8725 C1-Si2-C13=117.3481 C3-Si2-C13=117.5898 C4-Si2-C13=126.8912 C5-Si2-C13=140.1749 H10-Si2-C13=130.0353 H11-Si2-C13= 94.9274 C1-F12-C13= 68.8434 F12-Si2-C13=105.8102 C3-F12-C13= 69.0871 H10-F12-C13= 88.9591 C1-Si2-C14=100.5453 C3-Si2-C14= 99.305 C4-Si2-C14= 99.0282 C5-Si2-C14=113.3317 H10-Si2-C14=120.5485 H11-Si2-C14= 79.6611 F12-Si2-C14=134.5711 Si2-C13-C14=115.2236 F12-C13-C14=149.2303 Si2-C13-H15=100.071 F12-C13-H15=130.9754 Si2-C14-H15= 92.0374 C13-C14-H15=111.7438 Si2-C13-H16=142.9865 F12-C13-H16=176.5962 Si2-C14-H16=147.2504 C13-C14-H16=111.2694 C13-H16-H15= 66.4842 H15-C14-H16=107.2049 Si2-H11-H17= 70.2656 C3-H11-H17=106.0469 C4-H11-H17= 99.5508 H8-H11-H17= 78.8348 H9-H11-H17=118.3554 H10-H11-H17=137.1149 Si2-C13-H17= 99.4345 H11-H17-C13= 80.6784 F12-C13-H17=129.1989 Si2-C14-H17= 91.2115 H11-H17-C14=118.3914 C13-C14-H17=111.7233 H11-H17-H15=117.4584 C13-H17-H15= 66.301 H15-C14-H17=107.423 H11-H17-H16=144.856 C13-H16-H17= 66.4758 H16-C14-H17=107.2221 H15-H16-H17= 60.0974 C1-Si2-H18=104.5857 C3-Si2-H18=142.8043 C4-Si2-H18=143.5445 C5-Si2-H18=136.8785 H10-Si2-H18=151.4105 H11-Si2-H18=120.1445 C1-F12-H18= 71.8641 F12-Si2-H18= 91.9324 C3-F12-H18= 89.0782 H10-F12-H18=109.9269 Si2-C13-H18=107.9099 F12-C13-H18= 88.7612 Si2-H18-C14= 77.1483 F12-H18-C14=107.8283 C14-C13-H18=110.1084 Si2-H18-H15= 77.5279 F12-H18-H15=110.526 H15-C13-H18= 95.4839 H15-C14-H18= 96.5954 Si2-H18-H16=101.8007 F12-H18-H16=129.6248 H16-C13-H18= 94.3525 H16-C14-H18= 95.1221 H15-H16-H18= 70.3947 H17-C13-H18=137.6956 H17-C14-H18=139.9642 H17-H15-H18= 89.9237 H17-H16-H18= 90.7658 C1-Si2-H19=142.6699 C3-Si2-H19=106.0407 C4-Si2-H19=129.7828 C5-Si2-H19=158.3565 H10-Si2-H19=109.6785 H11-Si2-H19= 84.1691 C1-F12-H19= 89.4706 F12-Si2-H19= 90.4655 C3-F12-H19= 73.2519 H10-F12-H19= 87.9956 Si2-C13-H19=107.512 F12-C13-H19= 86.5992 Si2-H19-C14= 77.2827 F12-H19-C14=109.1879 C14-C13-H19=110.0429 H15-C13-H19=137.5903 H15-C14-H19=139.9805 Si2-H19-H16=102.1841 F12-H19-H16=131.8007 H16-C13-H19= 93.8757 H16-C14-H19= 94.6857 H15-H16-H19= 91.0006 Si2-H19-H17= 77.0855 H11-H17-H19= 76.5923 F12-H19-H17=110.3878 H17-C13-H19= 95.8526 H17-C14-H19= 97.003 H15-H17-H19= 89.6962 H17-H16-H19= 70.8083 Si2-H19-H18= 69.248 F12-H19-H18= 74.1138 H18-C13-H19=105.5673 C14-H19-H18= 66.3471 H15-H18-H19= 90.2703 H16-H19-H18= 69.9354 H17-H19-H18= 90.1063 Si2-C1-H20=113.8987 C3-C1-H20=139.2332 C3-Si2-H20=113.1831 C4-C1-H20=145.2436 C4-Si2-H20= 82.5369 C5-C1-H20=112.7355 Si2-H20-C5= 68.9932 C3-C5-H20=102.9871 C4-C5-H20=133.8177 H6-C1-H20=103.8859 Si2-H20-H6= 89.9977 C4-H6-H20= 89.9964 H6-C5-H20=103.3818 H7-C1-H20= 90.7887 Si2-H20-H7= 75.7955 C3-H7-H20= 89.0103 C4-H7-H20= 97.3165 H7-C5-H20= 88.5418 H6-H7-H20= 77.5954 H8-C1-H20=160.8536 H8-C5-H20=124.3799 H8-H6-H20= 97.2763 H9-C5-H20=158.2205 H9-H6-H20=110.5981 H9-H7-H20=123.1628 H10-Si2-H20=111.4729 H10-C5-H20=105.1018 H10-H7-H20=102.1149 H11-Si2-H20=132.0148 F12-C1-H20= 84.402 F12-Si2-H20= 88.7372 C3-F12-H20= 78.4987 C5-H20-F12= 86.8826 H6-H20-F12=110.2096 H7-H20-F12= 79.093 H10-F12-H20= 90.6196 C13-Si2-H20=117.354 C13-F12-H20= 81.6365 C14-Si2-H20=111.5672 H18-Si2-H20= 96.7848 H18-F12-H20= 77.2294 H19-Si2-H20=138.5731 H19-F12-H20=103.4202 Si2-C1-H21=109.941 C3-C1-H21=112.404 C3-Si2-H21=100.5884 C4-C1-H21=100.4633 C4-Si2-H21= 68.0833 C3-C4-H21= 93.4466 C5-C1-H21=110.0431 Si2-H21-C5= 70.4079 C3-C5-H21= 91.8128 C4-C5-H21=101.6976 H6-C1-H21= 89.4696 Si2-H21-H6= 96.7914 C4-H6-H21= 77.6056 H6-C5-H21= 90.7586 H7-C1-H21=136.4959 H7-C4-H21= 72.3858 H7-C5-H21=135.4484 H7-H6-H21= 91.7655 C1-H21-H8= 79.7151 Si2-H21-H8= 72.1599 C3-H8-H21= 84.6815 C4-H8-H21= 84.8767 H8-C5-H21= 80.3639 H8-H6-H21= 69.4572 H9-C4-H21=152.4588 H9-C5-H21=127.3974 H9-H6-H21=102.4566 H9-H8-H21=116.7363 H10-Si2-H21=116.4898 H10-C4-H21=110.1345 H10-C5-H21=108.9134 H11-Si2-H21=106.7962 H11-C4-H21=103.1798 H11-H8-H21=100.9491 F12-C1-H21=134.2097 F12-Si2-H21=129.0308 C13-Si2-H21= 94.6481 C14-Si2-H21= 76.0361 C1-H21-H15=119.9853 Si2-H21-H15= 74.4399 C4-H21-H15= 96.423 C5-H21-H15=127.0641 H6-H21-H15=137.644 H8-H21-H15= 82.8155 C13-H15-H21= 82.5127 C14-H15-H21=117.3542 H16-H15-H21=148.4905 H17-H15-H21=111.0037 H18-Si2-H21= 87.5203 H18-H15-H21= 81.5325 H19-Si2-H21=119.7546 H20-C1-H21=106.9514 Si2-H21-H20= 71.0092 C4-H21-H20= 92.2714 C5-H21-H20= 67.3433 H6-H21-H20= 77.2871 H7-H20-H21= 92.0376 H8-H21-H20=114.1091 F12-H20-H21=100.6536 H15-H21-H20=133.4555 Dihedral angles: C4-C3-Si2-C1= 9.47 C5-C1-Si2-C3= 15.7 C4-C5-C1-Si2= -37.56 C3-C4-C5-C1= 48.17 C5-C4-C3-Si2= -33.05 H6-C1-Si2-C3= 4.48 C4-H6-C1-Si2= -12.25 C3-C4-H6-C1= 24.99 H6-C4-C3-Si2= -27.58 H6-C5-C1-Si2=-160.73 H6-C5-C3-C1= 121.1 H6-C5-C3-Si2= 132.93 H6-C5-C4-C1= 123.72 H6-C5-C4-Si2= 149.24 H6-C5-C4-C3= 171.89 H7-C1-Si2-C3= 44.06 C4-H7-C1-Si2= -65.15 C3-C4-H7-C1= 76.92 H7-C4-C3-Si2= -60.2 H7-C5-C1-Si2= 81.31 H7-C5-C3-C1=-108.87 H7-C5-C3-Si2= -97.04 H7-C5-C4-C1=-118.98 H7-C5-C4-Si2= -93.46 H7-C5-C4-C3= -70.81 H6-H7-C1-Si2=-137.46 H6-H7-C1-C3=-107.38 H6-H7-C3-Si2= 92.8 H6-H7-C4-C1= 72.87 H6-H7-C4-Si2= 112.79 H6-H7-C4-C3= 149.79 H7-C5-H6-C1= 119.49 H7-C5-H6-C4=-118.74 H8-C3-Si2-C1= 38.28 H8-C4-C1-Si2=-101.85 H8-C4-C3-C1= 92.91 H8-C4-C3-Si2= 85.82 H8-C5-C1-Si2= -64.81 C3-H8-C5-C1= 76.85 C5-H8-C3-Si2= -61.67 H8-C4-C5-C1= -71.02 H8-C4-C5-Si2= -96.54 H8-C4-C5-C3=-119.19 H8-H6-C1-Si2= -39.66 C3-H8-H6-C1= 50.95 H6-H8-C3-Si2= -65.89 H8-C4-H6-C1= -94.99 H8-C5-H6-C1= -99.3 H6-C5-H8-C3=-170.5 H8-C4-C5-H6= 52.7 H8-C3-C1-H7= 89.39 H8-C4-H7-C1= -52.65 H8-C4-H7-C3=-129.57 H8-C5-H7-C1= 125.66 H7-C5-H8-C3= -52.44 H8-C4-C5-H7= 170. H8-H6-H7-C1= 71.84 H7-H6-H8-C3= -12.95 H8-C4-H7-H6= 20.22 H8-C5-H7-H6=-113.05 H9-C3-Si2-C1= -4.14 H9-C4-C1-Si2= 128.43 H9-C4-C3-C1=-149.32 H9-C4-C3-Si2=-156.41 H9-C5-C1-Si2= -32.16 C3-H9-C5-C1= 25. C5-H9-C3-Si2= -6.55 H9-C4-C5-C1= 171.95 H9-C4-C5-Si2= 146.43 H9-C4-C5-C3= 123.78 H9-H6-C1-Si2= -3.22 C3-H9-H6-C1= 0.28 H6-H9-C3-Si2= 2.54 H9-C4-H6-C1= 158.17 H9-C5-H6-C1=-146.82 H6-C5-H9-C3= 158.03 H9-C4-C5-H6= -64.33 H9-H7-C1-Si2= -69.34 C3-H9-H7-C1= 50.92 H7-H9-C3-Si2= -33.85 H9-C4-H7-C1=-170.55 H9-C4-H7-C3= 112.52 H9-C5-H7-C1= 140.46 H7-C5-H9-C3= -94.97 H9-C4-C5-H7= 52.97 H9-H7-H6-C1=-105.17 H6-H7-H9-C3= 114.68 H9-C4-H7-H6= -97.68 H9-C5-H7-H6= -98.25 H9-H8-C1-Si2= 88.74 H9-H8-C3-C1=-107.48 H9-H8-C3-Si2=-134.03 H9-C4-H8-C1= 153.6 H9-C4-H8-C3=-121.05 H9-H8-C5-C1= 149.53 H9-H8-C5-Si2= 110.76 H9-H8-C5-C3= 72.67 H9-C4-H8-C5= 119.93 H9-H8-H6-C1= 114.55 H9-C4-H8-H6= 98.17 H9-H8-C5-H6= -97.82 H8-H9-H7-C1= -13.21 H7-H9-H8-C3= 72.15 H9-H8-C5-H7= 20.24 H9-H8-H6-H7= 50.64 H10-C3-Si2-C1=-107.93 C4-H10-Si2-C1= 36.1 H10-C3-C4-C1= 108.86 H10-C3-C4-Si2= 115.95 H10-Si2-C1-C5= -8.67 H10-C3-C5-C1= 117.58 H10-C3-C5-Si2= 105.75 H10-C4-C5-C1= 76.78 C5-C4-H10-Si2= -60.29 H10-C3-C4-C5= 82.9 H10-Si2-C1-H6= -19.88 H10-C3-C1-H6= -87.02 H10-C4-H6-C1= 62.19 H6-C4-H10-Si2= -72.44 H10-C3-C4-H6= 88.37 H10-C5-H6-C1=-153.67 H10-Si2-C5-H6=-150.66 H10-C3-C5-H6=-121.32 H10-C4-C5-H6=-159.5 H10-Si2-C1-H7= 19.69 H10-C3-C1-H7= -42.42 H10-C4-H7-C1= 99.98 H7-C4-H10-Si2= -79.23 H10-C3-C4-H7= 55.75 H10-H7-C5-C1= -88.42 H10-Si2-C5-H7= 61.6 H10-C3-C5-H7= 8.7 H10-C4-C5-H7= -42.2 H10-H7-H6-C1= -71.84 H6-H7-H10-Si2= 75. H10-C3-H7-H6=-155.88 H10-C4-H7-H6= 172.85 H10-H7-C5-H6= 150.29 H10-Si2-C1-H8= -52.83 H10-C3-H8-C1= 103.88 H10-C4-H8-C1= -99.52 H8-C4-H10-Si2= 74.5 H10-C3-C4-H8=-158.23 H10-C5-H8-C1= -91.48 H10-Si2-C5-H8= -74.97 H10-C3-H8-C5= 68.75 H10-C4-H8-C5=-133.19 H10-C3-H8-H6= 64.53 H10-C4-H8-H6=-154.95 H10-C5-H8-H6= 155.88 H10-H7-C1-H8= 61.32 H10-H7-C5-H8= 37.24 H10-H7-H6-H8= 0. H9-H10-Si2-C1= 32.52 H9-C4-H10-Si2=-172.04 H10-C3-C4-H9= -40.46 H10-H9-C5-C1= 50.99 C5-H9-H10-Si2= -32.8 H10-C3-H9-C5= 106.22 H10-C4-H9-C5= 104.43 H10-H9-H6-C1= 24.96 H6-H9-H10-Si2= -34.54 H10-C3-H9-H6= 115.31 H10-C4-H9-H6= 129.5 H10-H9-C5-H6=-175.98 H10-H9-H7-C1= 78.64 H7-H9-H10-Si2= -58.75 H10-C3-H9-H7= 78.91 H10-C4-H9-H7= 81.95 H10-H9-C5-H7= -68.98 H10-H9-H7-H6= 142.4 H10-H9-H8-C1= -60.91 H8-H9-H10-Si2= 31.64 H10-C3-H8-H9= -3.61 H10-C4-H9-H8=-137.15 H10-H9-H8-C5= -77.02 H10-H9-H8-H6=-104.36 H11-C3-Si2-C1= 132.7 H11-C4-C1-Si2= -13.17 H11-C3-C4-C1=-132.07 H11-C3-C4-Si2=-124.97 H11-Si2-C1-C5= 33.51 H11-C3-C5-C1= -98.92 H11-C3-C5-Si2=-110.75 H11-C4-C5-C1= 34.49 C5-C4-H11-Si2= -9.77 H11-C3-C4-C5=-158.02 H11-Si2-C1-H6= 22.3 H11-C3-C1-H6= 108.3 H11-C4-H6-C1= -8.47 H6-C4-H11-Si2= 17.15 H11-C3-C4-H6=-152.55 H11-Si2-C5-H6=-110.4 H11-C3-C5-H6= 22.18 H11-C4-C5-H6= 158.21 H11-Si2-C1-H7= 61.87 H11-C3-C1-H7= 152.9 H11-C4-H7-C1= 79.81 H7-C4-H11-Si2= -45.33 H11-C3-C4-H7= 174.83 H11-Si2-C5-H7= 101.87 H11-C3-C5-H7= 152.2 H11-C4-C5-H7= -84.5 H11-C3-H7-H6= -42.62 H11-C4-H7-H6= 152.68 H8-H11-Si2-C1= 12.52 H11-C3-H8-C1=-141.95 H11-C4-H8-C1=-102.13 H8-C4-H11-Si2= 104.33 H11-C3-C4-H8= -39.15 H11-H8-C5-C1= 75.52 C5-H8-H11-Si2= -39.56 H11-C3-H8-C5=-177.07 H11-C4-H8-C5=-135.8 H11-H8-H6-C1= 51.65 H6-H8-H11-Si2= -43.9 H11-C3-H8-H6= 178.7 H11-C4-H8-H6=-157.56 H11-H8-C5-H6=-171.83 H11-H8-C1-H7= -90.31 H11-H8-C5-H7= -53.77 H11-H8-H6-H7= -12.25 H9-H11-Si2-C1= -25.67 H9-C4-H11-Si2=-149.18 H11-C3-C4-H9= 78.62 H11-H9-C5-C1= 12.58 C5-H9-H11-Si2= 9.25 H11-C3-H9-C5=-146.7 H11-C4-H9-C5= 149.71 H11-H9-H6-C1= -16.03 H6-H9-H11-Si2= 23.92 H11-C3-H9-H6=-137.61 H11-C4-H9-H6= 174.77 H11-H9-C5-H6= 145.61 H11-H9-H7-C1= 48.56 H7-H9-H11-Si2= -15.98 H11-C3-H9-H7=-174.01 H11-C4-H9-H7= 127.22 H11-H9-C5-H7=-107.39 H11-H9-H7-H6= 112.32 H9-H8-H11-Si2=-104.15 H11-C3-H8-H9= 110.57 H11-C4-H9-H8= -91.88 H11-H8-H9-C5= 103.59 H11-H8-H9-H6= 130.93 H11-H8-H9-H7= 97.6 H11-H10-Si2-C1= 107.32 H11-C3-H10-Si2= 124.45 H11-H10-C4-C1=-103.62 H11-H10-C4-Si2= -78.06 H11-C3-H10-C4=-122.4 H11-H10-C5-C1= -74.67 H11-H10-Si2-C5= 102.18 H11-C3-H10-C5=-158.45 H11-H10-C4-C5=-138.35 H11-H10-C4-H6=-150.5 H11-H10-C5-H6= 81. H11-H10-H7-C1= -46.41 H11-C3-H10-H7=-161.84 H11-H10-C4-H7=-157.3 H11-H10-H7-C5= -3.9 H11-H10-H7-H6= 15.31 H10-H11-H8-C1= 57.87 H8-H11-H10-Si2= -75.43 H11-H10-C4-H8= -3.56 H10-H11-H8-C5= 26.07 H10-H11-H8-H6= 21.72 H8-H11-H10-H7= -17.12 H11-C3-H10-H9=-105.01 H11-H10-C4-H9= 109.9 H11-H10-H9-C5=-102.72 H11-H10-H9-H6=-104.46 H11-H10-H9-H7=-128.67 H10-H11-H8-H9= -38.52 F12-Si2-C3-C1= 113.83 F12-Si2-C1-C4=-119.32 F12-C3-C4-C1= 23.64 F12-Si2-C3-C4= 123.31 F12-Si2-C1-C5= -97.75 F12-C3-C5-C1= 43.21 F12-Si2-C3-C5= 104.13 F12-C1-C5-C4= -70.64 F12-Si2-C5-C4=-121.68 F12-C3-C4-C5= -2.32 F12-Si2-C1-H6=-108.97 F12-C3-C1-H6=-142.52 F12-C1-H6-C4= -54.53 F12-Si2-C4-H6= 88.58 F12-C3-C4-H6= 3.15 F12-C1-C5-H6= 166.19 F12-Si2-C5-H6= 133.58 F12-C3-C5-H6= 164.31 F12-Si2-C1-H7= -69.4 F12-C3-C1-H7= -97.91 F12-Si2-C3-H7= 81.1 F12-C1-H7-C4= -95.06 F12-Si2-C4-H7= 45.28 F12-C3-C4-H7= -29.47 F12-C1-C5-H7= 48.23 F12-Si2-C5-H7= -14.15 F12-C3-C5-H7= -65.67 F12-C1-H7-H6=-167.38 F12-C3-H7-H6= 125.88 F12-Si2-C1-H8=-141.92 F12-C3-H8-C1= -8.09 F12-Si2-C3-H8= 152.12 F12-C1-C4-H8=-129.45 F12-Si2-C4-H8=-178.92 F12-C3-C4-H8= 116.55 F12-C1-C5-H8= -97.89 F12-Si2-C5-H8=-150.73 F12-C3-H8-C5= -43.22 F12-C1-H6-H8= -81.94 F12-C3-H8-H6= -47.44 F12-Si2-C3-H9= 109.69 F12-C1-C4-H9= 100.83 F12-Si2-C4-H9= -28.05 F12-C3-C4-H9=-125.68 F12-C1-C5-H9= -65.24 F12-Si2-C5-H9=-106.62 F12-C3-H9-C5= 35.9 F12-C1-H6-H9= -45.5 F12-C3-H9-H6= 44.99 F12-C1-H7-H9= -99.25 F12-C3-H9-H7= 8.59 F12-C1-H8-H9= 68.83 F12-C3-H8-H9=-115.58 F12-H10-C3-C1= -47.84 F12-Si2-C3-H10= 5.91 F12-H10-C4-C1= -6.18 F12-Si2-H10-C4= 145.41 F12-H10-C3-C4=-116.4 H10-F12-C1-C5= 28.53 F12-Si2-H10-C5= 114.45 F12-H10-C3-C5= -80.34 F12-H10-C4-C5= -40.91 H10-F12-C1-H6= 36.97 F12-H10-C4-H6= -53.06 F12-H10-C5-H6=-178.04 F12-H10-H7-C1= 49.59 F12-Si2-H10-H7= 93.59 F12-H10-C3-H7= -76.95 F12-H10-C4-H7= -59.86 F12-H10-H7-C5= 92.1 F12-H10-H7-H6= 111.31 H10-F12-C1-H8= -22.89 F12-H10-C3-H8=-131.13 F12-H10-C4-H8= 93.88 F12-H10-C5-H8= 123.08 H9-H10-F12-C1= -8.71 F12-Si2-H10-H9= 141.83 F12-H10-C3-H9=-133.78 F12-H10-C4-H9=-152.66 F12-H10-H9-C5= -7.53 F12-H10-H9-H6= -9.28 F12-H10-H9-H7= -33.48 F12-H10-H9-H8= 56.91 F12-Si2-C3-H11=-113.47 F12-C1-C4-H11= -40.78 F12-Si2-H11-C4= 113.51 F12-C3-H11-C4=-154.52 F12-C1-H8-H11= -9.49 F12-Si2-H11-H8= 140.09 F12-C3-H11-H8=-137.04 F12-Si2-H11-H9= 101.9 F12-C3-H11-H9= 177.68 H11-H10-F12-C1= 74.07F12-Si2-H10-H11=-143.37 F12-H10-C3-H11= 121.21 F12-H10-H11-C4= -97. F12-H10-H11-H8= -95.86 F12-H10-H11-H9=-122.48 C13-Si2-C3-C1=-125.41 C13-Si2-C1-C4= 119.72 C13-Si2-C3-C4=-115.93 C13-Si2-C1-C5= 141.28 C13-Si2-C3-C5=-135.1 C13-Si2-C5-C4= 82.91 C13-Si2-C1-H6= 130.07 C13-Si2-C4-H6=-113.48 C13-Si2-C5-H6= -21.83 C13-Si2-C1-H7= 169.64 C13-Si2-C3-H7=-158.14 C13-Si2-C4-H7=-156.78 C13-Si2-C5-H7=-169.56 C13-Si2-C1-H8= 97.12 C13-Si2-C3-H8= -87.12 C13-Si2-C4-H8= -20.98 C13-Si2-C5-H8= 53.86 C13-Si2-C3-H9=-129.55 C13-Si2-C4-H9= 129.89 C13-Si2-C5-H9= 97.97 C13-Si2-C3-H10= 126.67 C13-Si2-H10-C4=-108.38 C13-Si2-H10-C5=-139.34 C13-Si2-H10-H7=-160.2 C13-Si2-H10-H9=-111.97 C13-Si2-C3-H11= 7.29 C13-Si2-H11-C4=-135.96 C13-Si2-H11-H8=-109.38 C13-Si2-H11-H9=-147.57C13-Si2-H10-H11= -37.16 C13-Si2-F12-C1= 127.66 C13-F12-C3-C1= -77.37 C13-Si2-F12-C3=-127.67 C13-F12-C1-C4= 90.49 C13-F12-C3-C4=-101.43 C13-F12-C1-C5= 123.81 C13-F12-C3-C5=-102.78 C13-F12-C1-H6= 132.26 C13-F12-C1-H7= 144.67 C13-F12-C3-H7=-124.11 C13-F12-C1-H8= 72.39 C13-F12-C3-H8= -68.8 C13-F12-C3-H9=-131.57C13-Si2-F12-H10=-130.17 C13-F12-H10-C3= -25.41 C13-F12-H10-C4= -62.65 C13-F12-H10-C5= -82.56 C13-F12-H10-H7=-104.75 C13-F12-H10-H9= -76.96 C13-F12-C3-H11= 51.45C13-F12-H10-H11= 5.83 C14-Si2-C3-C1=-101.81 C14-Si2-C1-C4= 94.86 C14-Si2-C3-C4= -92.34 C14-Si2-C1-C5= 116.43 C14-Si2-C3-C5=-111.51 C14-Si2-C5-C4= 69.58 C14-Si2-C1-H6= 105.21 C14-Si2-C4-H6=-105.49 C14-Si2-C5-H6= -35.16 C14-Si2-C1-H7= 144.78 C14-Si2-C3-H7=-134.55 C14-Si2-C4-H7=-148.78 C14-Si2-C5-H7= 177.11 C14-Si2-C1-H8= 72.26 C14-Si2-C3-H8= -63.53 C14-Si2-C4-H8= -12.99 C14-Si2-C5-H8= 40.53 C14-Si2-C3-H9=-105.96 C14-Si2-C4-H9= 137.88 C14-Si2-C5-H9= 84.64 C14-Si2-C3-H10= 150.26 C14-Si2-H10-C4= -74.82 C14-Si2-H10-C5=-105.78 C14-Si2-H10-H7=-126.64 C14-Si2-H10-H9= -78.4 C14-Si2-C3-H11= 30.88 C14-Si2-H11-C4=-111.45 C14-Si2-H11-H8= -84.87 C14-Si2-H11-H9=-123.06C14-Si2-H10-H11= -3.6 C14-Si2-F12-C1= 129.17 C14-Si2-F12-C3=-126.17C14-Si2-F12-H10=-128.67 C14-C13-Si2-C1= -59.11 C14-C13-Si2-C3= 55.1 C14-C13-Si2-C4= 16.56 C14-C13-Si2-C5= -26.08C14-C13-Si2-H10= 81.35C14-C13-Si2-H11= 57.93 C14-C13-F12-C1= -35.39C14-C13-Si2-F12= 177.77 C14-C13-F12-C3= 27.68 C14-C13-F12-H10= 37.64 H15-C13-Si2-C1= -34.8 H15-C13-Si2-C3= 79.41 H15-C13-Si2-C4= 40.87 H15-C13-Si2-C5= -1.77H15-C13-Si2-H10= 105.65 H15-C13-Si2-H11= 82.24 H15-C13-F12-C1= -2.09H15-C13-Si2-F12=-157.92 H15-C13-F12-C3= 60.97H15-C13-F12-H10= 70.93 H15-C14-Si2-C1= 3.58 H15-C14-Si2-C3= 101.86 H15-C14-Si2-C4= 67.77 H15-C14-Si2-C5= 36.56 H15-C14-Si2-H10= 115.93H15-C14-Si2-H11= 113.53H15-C14-Si2-F12=-128.59 H15-C14-C13-Si2= 61.05H15-C14-C13-F12= 63.48 H16-C13-Si2-C1= -59.77 H16-C13-Si2-C3= 54.44 H16-C13-Si2-C4= 15.91 H16-C13-Si2-C5= -26.74 H16-C13-Si2-H10= 80.69H16-C13-Si2-H11= 57.27 H16-C13-F12-C1= -62.1 H16-C13-Si2-F12= 177.12 H16-C13-F12-C3= 0.96H16-C13-F12-H10= 10.92 H16-C14-Si2-C1= 130.63 H16-C14-Si2-C3=-131.1 H16-C14-Si2-C4=-165.19 H16-C14-Si2-C5= 163.61H16-C14-Si2-H10=-117.02H16-C14-Si2-H11=-119.42 H16-C14-Si2-F12= -1.54H16-C14-C13-Si2=-179.15H16-C14-C13-F12=-176.72 H15-H16-C13-Si2= 34.37H15-H16-C13-F12= 62.68H16-C14-H15-C13=-122.16 H17-H11-Si2-C1= 94.92 H17-H11-C3-C1= 12.65 H17-H11-C3-Si2= -32.68 H17-H11-C4-C1= -54.49 H17-H11-C4-Si2= -64.51 H17-H11-C3-C4= 85.92 H17-H11-Si2-C5= 113.03 H17-H11-C3-C5= 64.42 H17-H11-C4-C5= -74.28 H17-H11-C4-H6= -47.36 H17-H11-C3-H7= 98.06 H17-H11-C4-H7=-109.83 H17-H11-H8-C1= -79.75 H17-H11-C3-H8= 68.45 H17-H11-C4-H8= 39.83 H17-H11-H8-C5=-111.55 H17-H11-H8-H6=-115.89 H17-H11-C3-H9= 113.72 H17-H11-C4-H9= 146.32 H17-H11-H9-C5= -57.78 H17-H11-H9-H6= -43.11 H17-H11-H9-H7= -83.02 H17-H11-H8-H9=-176.14H17-H11-H10-Si2= 0.94 H17-H11-C3-H10=-152.91 H17-H11-H10-C4= 77.51 H17-H11-H10-C5= 57.81 H17-H11-H10-H7= 59.24 H17-H11-H10-H9= 102.99H17-H11-Si2-F12=-137.51 H17-H11-C3-F12= -68.6 H17-H11-H10-F12= -19.49 H17-C13-Si2-C1= -82.94 H17-C13-Si2-C3= 31.27 H17-C13-Si2-C4= -7.27 H17-C13-Si2-C5= -49.91 H17-C13-Si2-H10= 57.51H17-C13-Si2-H11= 34.1 C13-H17-H11-C3= 45.72 C13-H17-H11-C4= 86.75 C13-H17-H11-H8= 103.88 C13-H17-H11-H9= 101.08 C13-H17-H11-H10= 22.17 H17-C13-F12-C1= -65.45H17-C13-Si2-F12= 153.94 H17-C13-F12-C3= -2.38H17-C13-F12-H10= 7.58F12-C13-H17-H11= -12.06 H17-C14-Si2-C1=-103.9 H17-C14-Si2-C3= -5.62 H17-C14-Si2-C4= -39.72 H17-C14-Si2-C5= -70.92H17-C14-Si2-H10= 8.45C14-H17-H11-Si2= 7.32 C14-H17-H11-C3= 29.96 C14-H17-H11-C4= 70.98 C14-H17-H11-H8= 88.11 C14-H17-H11-H9= 85.32C14-H17-H11-H10= 6.4 H17-C14-Si2-F12= 123.93 H17-C14-C13-Si2= -59.34C13-C14-H17-H11= 24.29H17-C14-C13-F12= -56.91 H15-H17-H11-Si2= -33.94 H15-H17-H11-C3= -11.3 H15-H17-H11-C4= 29.73 H15-H17-H11-H8= 46.86 H15-H17-H11-H9= 44.06H15-H17-H11-H10= -34.85 H15-H17-C13-Si2= 95.05H15-H17-C13-F12= 113.55H15-C14-H17-H11= -98.6 H17-C14-H15-C13= 122.87H16-H17-H11-Si2= 42.03 H16-H17-H11-C3= 64.67 H16-H17-H11-C4= 105.7 H16-H17-H11-H8= 122.83 H16-H17-H11-H9= 120.03 H16-H17-H11-H10= 41.12H17-H16-C13-Si2= -31.83C13-H16-H17-H11= -20.51 H17-H16-C13-F12= -3.52H16-C14-H17-H11= 146.45H17-C14-H16-C13=-122.44 H15-H16-H17-H11= -95.94H17-H16-H15-C13= 75.41H17-C14-H16-H15= 115.1 H18-Si2-C3-C1=-124.41 H18-Si2-C1-C4= 143.11 H18-Si2-C3-C4=-114.93 H18-Si2-C1-C5= 164.68 H18-Si2-C3-C5=-134.1 H18-Si2-C5-C4= 121.11 H18-Si2-C1-H6= 153.46 H18-Si2-C4-H6= -86.05 H18-Si2-C5-H6= 16.36 H18-Si2-C1-H7=-166.97 H18-Si2-C3-H7=-157.14 H18-Si2-C4-H7=-129.35 H18-Si2-C5-H7=-131.37 H18-Si2-C1-H8= 120.52 H18-Si2-C3-H8= -86.12 H18-Si2-C4-H8= 6.45 H18-Si2-C5-H8= 92.06 H18-Si2-C3-H9=-128.55 H18-Si2-C4-H9= 157.32 H18-Si2-C5-H9= 136.16 H18-Si2-C3-H10= 127.67 H18-Si2-H10-C4=-130.34 H18-Si2-H10-C5=-161.3 H18-Si2-H10-H7= 177.84 H18-Si2-H10-H9=-133.92 H18-Si2-C3-H11= 8.29 H18-Si2-H11-C4=-136.65 H18-Si2-H11-H8=-110.07 H18-Si2-H11-H9=-148.26H18-Si2-H10-H11= -59.12 H18-Si2-F12-C1= 106.28 H18-F12-C3-C1= -69.18 H18-Si2-F12-C3=-149.05 H18-F12-C1-C4= 113.15 H18-F12-C3-C4= -93.24 H18-F12-C1-C5= 146.47 H18-F12-C3-C5= -94.59 H18-F12-C1-H6= 154.91 H18-F12-C1-H7= 167.33 H18-F12-C3-H7=-115.91 H18-F12-C1-H8= 95.05 H18-F12-C3-H8= -60.61 H18-F12-C3-H9=-123.38H18-Si2-F12-H10=-151.55 H18-F12-H10-C3= -20.42 H18-F12-H10-C4= -57.66 H18-F12-H10-C5= -77.57 H18-F12-H10-H7= -99.76 H18-F12-H10-H9= -71.96 H18-F12-C3-H11= 59.64H18-F12-H10-H11= 10.82 H18-C13-Si2-C1= 64.37 H18-C13-Si2-C3= 178.58 H18-C13-Si2-C4= 140.04 H18-C13-Si2-C5= 97.4 H18-C13-Si2-H10=-155.18H18-C13-Si2-H11=-178.59 H18-C13-F12-C1= 94.1 H18-C13-Si2-F12= -58.75 H18-C13-F12-C3= 157.16 H18-C13-F12-H10= 167.12 C14-H18-Si2-C1= -90.96 C14-H18-Si2-C3= 31.12 C14-H18-Si2-C4= -26.62 C14-H18-Si2-C5= -78.5 C14-H18-Si2-H10= 75.4 C14-H18-Si2-H11= 34.82 C14-H18-F12-C1= -61.13C14-H18-Si2-F12= 157.81 C14-H18-F12-C3= -4.2 C14-H18-F12-H10= 3.35H18-C13-C14-Si2=-122.31 H15-H18-Si2-C1= -65.04 H15-H18-Si2-C3= 57.03 H15-H18-Si2-C4= -0.7 H15-H18-Si2-C5= -52.58H15-H18-Si2-H10= 101.32H15-H18-Si2-H11= 60.74 H15-H18-F12-C1= -34.49H15-H18-Si2-F12=-176.27 H15-H18-F12-C3= 22.44 H15-H18-F12-H10= 29.99H15-C14-H18-Si2= 87.96H15-C14-H18-F12= 100.46 H18-C13-C14-H15= -61.26 H16-H18-Si2-C1= -97.94 H16-H18-Si2-C3= 24.14 H16-H18-Si2-C4= -33.6 H16-H18-Si2-C5= -85.48H16-H18-Si2-H10= 68.42 H16-H18-Si2-H11= 27.84 H16-H18-F12-C1= -76.65H16-H18-Si2-F12= 150.83 H16-H18-F12-C3= -19.72H16-H18-F12-H10= -12.17H16-C14-H18-Si2=-164.02 H16-C14-H18-F12=-151.52H18-C13-C14-H16= 58.54H15-H16-H18-Si2= 54.44 H15-H16-H18-F12= 74.64H18-C13-H16-H15= -93.45H18-C14-H16-H15= -98.54 H18-Si2-H11-H17= -27.68H18-C13-H17-H11=-160.79H17-C14-H18-Si2= -39.36 H18-C14-H17-H11= 25.51H17-C14-H18-F12= -26.86H18-C13-C14-H17= 178.35 H17-H15-H18-Si2= -67.76H18-H15-H17-H11= 74.31H17-H15-H18-F12= -69.93 H18-C13-H17-H15= -35.17H18-C14-H17-H15= 124.1 H17-H16-H18-Si2= -3.28 H18-H16-H17-H11= -29.19H17-H16-H18-F12= 16.92H18-C13-H16-H17=-159.65 H18-C14-H17-H16=-120.95H18-H16-H17-H15= 66.75 H19-Si2-C3-C1=-149.8 H19-Si2-C1-C4= 121.27 H19-Si2-C3-C4=-140.32 H19-Si2-C1-C5= 142.84 H19-Si2-C3-C5=-159.5 H19-Si2-C5-C4= 46.41 H19-Si2-C1-H6= 131.62 H19-Si2-C4-H6=-145.76 H19-Si2-C5-H6= -58.34 H19-Si2-C1-H7= 171.19 H19-Si2-C3-H7= 177.46 H19-Si2-C4-H7= 170.94 H19-Si2-C5-H7= 153.93 H19-Si2-C1-H8= 98.67 H19-Si2-C3-H8=-111.51 H19-Si2-C4-H8= -53.26 H19-Si2-C5-H8= 17.36 H19-Si2-C3-H9=-153.94 H19-Si2-C4-H9= 97.61 H19-Si2-C5-H9= 61.46 H19-Si2-C3-H10= 102.27 H19-Si2-H10-C4=-126. H19-Si2-H10-C5=-156.96 H19-Si2-H10-H7=-177.82 H19-Si2-H10-H9=-129.59 H19-Si2-C3-H11= -17.1 H19-Si2-H11-C4=-158.94 H19-Si2-H11-H8=-132.36 H19-Si2-H11-H9=-170.56H19-Si2-H10-H11= -54.78 H19-Si2-F12-C1= 148.11 H19-F12-C3-C1= -100. H19-Si2-F12-C3=-107.22 H19-F12-C1-C4= 83.28 H19-F12-C3-C4=-124.06 H19-F12-C1-C5= 116.59 H19-F12-C3-C5=-125.41 H19-F12-C1-H6= 125.04 H19-F12-C1-H7= 137.46 H19-F12-C3-H7=-146.73 H19-F12-C1-H8= 65.18 H19-F12-C3-H8= -91.43 H19-F12-C3-H9=-154.19 H19-Si2-F12-H10=-109.72 H19-F12-H10-C3= -47.19 H19-F12-H10-C4= -84.44 H19-F12-H10-C5=-104.35 H19-F12-H10-H7=-126.54 H19-F12-H10-H9= -98.74 H19-F12-C3-H11= 28.82H19-F12-H10-H11= -15.96 H19-C13-Si2-C1= 177.8 H19-C13-Si2-C3= -67.99 H19-C13-Si2-C4=-106.52 H19-C13-Si2-C5=-149.17 H19-C13-Si2-H10= -41.74H19-C13-Si2-H11= -65.15 H19-C13-F12-C1=-160.23 H19-C13-Si2-F12= 54.69 H19-C13-F12-C3= -97.17H19-C13-F12-H10= -87.2 C14-H19-Si2-C1= -36.58 C14-H19-Si2-C3= 87.88 C14-H19-Si2-C4= 60.47 C14-H19-Si2-C5= 29.51C14-H19-Si2-H10= 113.86C14-H19-Si2-H11= 81.3 C14-H19-F12-C1= 0.05C14-H19-Si2-F12=-161.63 C14-H19-F12-C3= 57.1 C14-H19-F12-H10= 73.87H19-C13-C14-Si2= 121.73H15-C14-H19-Si2= 41.34 H15-C14-H19-F12= 30.7 H19-C13-C14-H15=-177.22 H16-H19-Si2-C1= -30.13 H16-H19-Si2-C3= 94.33 H16-H19-Si2-C4= 66.93 H16-H19-Si2-C5= 35.96 H16-H19-Si2-H10= 120.31H16-H19-Si2-H11= 87.75 H16-H19-F12-C1= 14.46 H16-H19-Si2-F12=-155.17 H16-H19-F12-C3= 71.5 H16-H19-F12-H10= 88.27 H16-C14-H19-Si2= 165.33H16-C14-H19-F12= 154.69H19-C13-C14-H16= -57.42 H15-H16-H19-Si2= 4.71H15-H16-H19-F12= -13.44H19-C13-H16-H15= 160.59 H19-C14-H16-H15=-146.07 H17-H19-Si2-C1= -62.43 H17-H19-Si2-C3= 62.03 H17-H19-Si2-C4= 34.62 H17-H19-Si2-C5= 3.65H17-H19-Si2-H10= 88.01 H17-H19-Si2-H11= 55.44 H19-H17-H11-C3= 71.23 H19-H17-H11-C4= 112.26 H19-H17-H11-H8= 129.39 H19-H17-H11-H9= 126.59H19-H17-H11-H10= 47.68 H17-H19-F12-C1= -26.73H17-H19-Si2-F12= 172.52 H17-H19-F12-C3= 30.32 H17-H19-F12-H10= 47.09F12-H19-H17-H11= -44.77H19-C13-H17-H11= 78.32 H17-C14-H19-Si2= -86.65H19-C14-H17-H11= 49.32H17-C14-H19-F12= -97.28 H19-C13-C14-H17= 62.39H15-H17-H19-Si2= 69.2 H15-H17-H19-F12= 73.61 H19-C13-H17-H15=-156.07H19-C14-H17-H15= 147.91H17-H16-H19-Si2= -53.01 H19-H16-H17-H11= 6.86H17-H16-H19-F12= -71.17H19-C13-H16-H17= 94.39 H19-C14-H17-H16= -97.14H19-H16-H17-H15= 102.8 H18-H19-Si2-C1= 32.67 H18-H19-Si2-C3= 157.13 H18-H19-Si2-C4= 129.72 H18-H19-Si2-C5= 98.76 H18-H19-Si2-H10=-176.89H18-H19-Si2-H11= 150.55 H18-H19-F12-C1= 57.32 H18-H19-Si2-F12= -92.38 H18-H19-F12-C3= 114.37H18-H19-F12-H10= 131.14 H19-C13-H18-Si2=-114.73H19-C13-H18-F12= -86.12H18-H19-C14-Si2= -72.68 H19-C13-H18-C14= 118.74H15-H18-H19-Si2= -76.51H15-H18-H19-F12=-111.58 H19-C13-H18-H15= 142.82H18-H19-C14-H15= -31.34H19-C13-H18-H16= 95.25 H18-H19-C14-H16= 92.65H18-H19-H16-H15= -57.6 H18-H19-H17-H11=-117.83 H18-H19-C14-H17=-159.33H19-H18-H15-H17= 0.55H18-H19-H16-H17=-115.32 H20-C1-Si2-C3= 138.3 H20-C1-C4-Si2=-110.16 H20-C1-C4-C3=-103.01 H20-Si2-C3-C4= 26.04 H20-C1-C5-Si2=-123.38 H20-C1-C5-C3=-135.08 H20-C5-C3-Si2= -7.42 H20-C1-C5-C4=-160.93 C4-C5-H20-Si2= -15. H20-C5-C4-C3= 36.28 H6-H20-Si2-C3= -18.47 H20-C1-H6-C4=-149.44 C4-H6-H20-Si2= 5.25 H20-H6-C4-C3= 13.42 H20-C1-C5-H6= 75.9 H6-C5-H20-Si2=-152.87 H20-C5-H6-C4= 148.75 H20-C1-H7-C3=-144.33 H7-H20-Si2-C3= 18.98 H20-C1-H7-C4=-179.39 C4-H7-H20-Si2= -43.37 H20-H7-C4-C3= 76.65 H20-C1-C5-H7= -42.07 H7-C5-H20-Si2= 100.34 H20-C5-H7-C3=-102.91 H20-C5-H7-C4=-136.38 H20-C1-H7-H6= 108.3 H6-H7-H20-Si2=-107.76 H20-H7-H6-C4= 103.61 H20-C5-H7-H6= 103.54 H20-C1-C3-H8= 152.64 H20-Si2-C3-H8= 54.85 H20-C1-C4-H8= 148. H20-Si2-C4-H8= 97.78 H20-C1-C5-H8= 171.82 H8-C5-H20-Si2= -50.24 H20-C5-H8-C3= 81.36 H20-C5-C4-H8= -82.91 H20-C1-H6-H8=-176.85 H8-H6-H20-Si2= -20.18 H20-H6-H8-C3= 49.7 H20-H6-C4-H8=-106.57 H20-C5-H8-H6=-108.15 H20-H7-C3-H8= -89.11 H20-H7-C4-H8= -52.92 H20-H7-H6-H8= 97.57 H20-C1-C3-H9= 108.11 H20-Si2-C3-H9= 12.43 H20-C1-C4-H9= 18.28 H20-Si2-C4-H9=-111.35 H20-C1-C5-H9=-155.54 H9-C5-H20-Si2= 10.35 H20-C5-H9-C3= -5.52 H20-C5-C4-H9= 160.06 H20-C1-H6-H9=-140.41 H9-H6-H20-Si2= 19.6 H20-H6-H9-C3= -15.3 H20-H6-C4-H9= 146.6 H20-C5-H9-H6=-163.55 H20-C1-H7-H9= 176.42 H9-H7-H20-Si2= -48.2 H20-H7-H9-C3= 52.83 H20-H7-C4-H9=-170.83 H20-C5-H9-H7= 89.45 H20-H7-H9-H6= -61.85 H20-C1-H8-H9= -51.6 H20-C5-H8-H9= 154.03 H20-H6-H8-H9= 113.29 H20-H7-H9-H8= -11.3 H20-C1-Si2-H10= 113.94 H20-C1-C3-H10= 20.83 H20-Si2-C3-H10= -91.36 H20-C1-C4-H10= -76.6 H20-Si2-H10-C4= 58.88 H20-C1-C5-H10=-116.34 H10-Si2-H20-C5= -35.03 H20-C5-C3-H10= 98.32 H20-C5-C4-H10= 64.89 H10-Si2-H20-H6= -45.43 H20-H6-C4-H10= 50.62 H20-C1-H7-H10=-130.75 H10-Si2-H20-H7= -7.98 H20-H7-C3-H10= 126.7 H20-H7-C4-H10= 99.71 H20-C5-H7-H10=-106.18 H20-Si2-H10-H9= 55.29 H20-C5-H9-H10= 20.47 H20-H6-H9-H10= 9.37 H20-H7-H9-H10= 80.54 H20-C1-Si2-H11= 156.12 H20-C1-C3-H11=-143.85 H20-Si2-C3-H11= 149.27 H20-C1-C4-H11=-123.33 H20-Si2-H11-C4= -1.66 H11-Si2-H20-C5= 7.41 H20-C5-C3-H11=-118.18 H20-C5-C4-H11= 22.6 H11-Si2-H20-H6= -2.99 H20-H6-C4-H11= -20.04 H11-Si2-H20-H7= 34.46 H20-H7-C3-H11=-120.05 H20-H7-C4-H11= 79.53 H20-C1-H8-H11=-129.91 H20-Si2-H11-H8= 24.92 H20-C5-H8-H11= 80.02 H20-H6-H8-H11= 50.4 H20-Si2-H11-H9= -13.27 H20-C5-H9-H11= -17.94 H20-H6-H9-H11= -31.61 H20-H7-H9-H11= 50.47H20-Si2-H10-H11= 130.1 H20-C5-H10-H11= -99.65 H20-H7-H10-H11= -66.66 H20-C1-Si2-F12= 24.85 H20-C1-C3-F12= -34.66 H20-Si2-F12-C3= 114.2 H20-F12-C3-C4= -16.09 F12-Si2-H20-C5=-118.81 H20-C5-C3-F12= 23.95 F12-H20-C5-C4= -43.66 F12-Si2-H20-H6=-129.21 H6-H20-F12-C3= 20.5 F12-H20-H6-C4= -21.57 F12-H20-C5-H6= 178.47 F12-Si2-H20-H7= -91.76 H20-H7-C3-F12= 48.45 F12-H20-H7-C4= -77.17 F12-H20-C5-H7= 71.68 F12-H20-H7-H6=-141.56 H20-F12-C3-H8= 16.54 F12-H20-C5-H8= -78.9 F12-H20-H6-H8= -47. H20-F12-C3-H9= -46.22 F12-H20-C5-H9= -18.31 F12-H20-H6-H9= -7.22 F12-H20-H7-H9= -82. H20-C1-F12-H10= 140.6 H20-Si2-F12-H10= 111.7 H20-F12-H10-C3= 56.22 H20-F12-H10-C4= 18.97 H20-C5-H10-F12= 1.31 H10-F12-H20-H6= 1.87 H20-H7-H10-F12= 29.34 H20-F12-H10-H9= 4.67 H20-F12-C3-H11= 136.79H20-F12-H10-H11= 87.45 H20-C1-Si2-C13= -96.11 C13-Si2-H20-C5= 134.01 C13-Si2-H20-H6= 123.61 C13-Si2-H20-H7= 161.06 H20-C1-F12-C13=-124.12H20-Si2-C13-F12= 96.93 C13-F12-H20-C5= 90.08 C13-F12-H20-H6= 90.73 C13-F12-H20-H7= 115.75 H20-C1-Si2-C14=-120.97 C14-Si2-H20-C5= 102.94 C14-Si2-H20-H6= 92.53 C14-Si2-H20-H7= 129.99 H20-Si2-C13-C14= -85.29H20-F12-C13-C14= -53.14H20-Si2-C13-H15= -60.99 H20-F12-C13-H15= -19.85H20-Si2-C14-H15= -17.73H20-Si2-C13-H16= -85.95 H20-F12-C13-H16= -79.86H20-Si2-C14-H16= 109.32H20-Si2-H11-H17= 107.32 H20-Si2-C13-H17=-109.12H20-F12-C13-H17= -83.2 H20-Si2-C14-H17=-125.21 H20-C1-Si2-H18= -72.72 H18-Si2-H20-C5= 149.4 H18-Si2-H20-H6= 138.99 H18-Si2-H20-H7= 176.44 H20-C1-F12-H18=-101.46H20-Si2-H18-F12= 88.96 H18-F12-H20-C5= 111.53 H18-F12-H20-H6= 112.18 H18-F12-H20-H7= 137.2 H20-Si2-C13-H18= 38.19H20-F12-C13-H18= 76.34H20-Si2-H18-C14=-113.23 H20-F12-H18-C14= -82.61H20-Si2-H18-H15= -87.31H20-F12-H18-H15= -55.97 H20-Si2-H18-H16=-120.21H20-F12-H18-H16= -98.13 H20-C1-Si2-H19= -94.56 H19-Si2-H20-C5= 151.92 H19-Si2-H20-H6= 141.52 H19-Si2-H20-H7= 178.97 H20-C1-F12-H19=-131.33H20-Si2-H19-F12= 88.62 H19-F12-H20-C5= 89.31 H19-F12-H20-H6= 89.96 H19-F12-H20-H7= 114.98H20-Si2-C13-H19= 151.62 H20-F12-C13-H19=-177.98H20-Si2-H19-C14= -73.01H20-F12-H19-C14= -16.29 H20-Si2-H19-H16= -66.56H20-F12-H19-H16= -1.89H20-Si2-H19-H17= -98.86 H20-F12-H19-H17= -43.07H20-Si2-H19-H18= -3.76H20-F12-H19-H18= 40.98 H21-C1-Si2-C3=-101.7 H21-C1-C4-Si2= 108.01 H21-C1-C4-C3= 115.16 H21-Si2-C3-C4= -14.94 H21-C1-C5-Si2= 117.32 H21-C1-C5-C3= 105.62 C5-H21-Si2-C3= 41.34 H21-C1-C5-C4= 79.77 C4-C5-H21-Si2= -63.61 H21-C5-C4-C3= 76.47 H6-H21-Si2-C3= 39.27 H21-C1-H6-C4= 103.22 C4-H6-H21-Si2= -36.63 H21-H6-C4-C3= 51.42 H21-C1-C5-H6= -43.4 H6-C5-H21-Si2=-175.38 H21-C5-H6-C4= 102.86 H21-C1-H7-C3= 99.69 H21-Si2-C3-H7= -57.15 H21-C1-H7-C4= 64.63 H21-Si2-C4-H7= -77.89 H21-C4-H7-C3= -91.12 H21-C1-C5-H7=-161.37 H7-C5-H21-Si2= 69.65 H21-C5-H7-C3= -97.56 H21-C5-H7-C4=-131.03 H21-C1-H7-H6= -7.68 H7-H6-H21-Si2= 27.77 H21-H6-H7-C3= -59.59 H21-H6-H7-C4= -75.52 H21-C5-H7-H6= 108.89 H8-H21-C1-Si2= 75.04 C3-H8-H21-C1= -36.93 H21-Si2-C3-H8= 13.87 H21-C1-C4-H8= 6.17 H21-Si2-C4-H8= 57.9 H21-H8-C4-C3= -87.72 H21-C1-C5-H8= 52.52 H8-C5-H21-Si2= -82.9 H21-C5-H8-C3= 99.17 H21-C5-C4-H8= -42.72 H21-C1-H6-H8= 75.81 H8-H6-H21-Si2= -62.84 H21-H6-H8-C3= 78.49 H21-H6-C4-H8= -68.56 H21-C5-H8-H6= -90.33 H8-H21-C1-H7= -50.83 H21-H8-C3-H7= 62.1 H21-H8-C4-H7= 38.27 H21-C1-C3-H9= -87.92 H21-Si2-C3-H9= -28.55 H21-C1-C4-H9=-123.56 H21-Si2-C4-H9=-151.23 H21-C4-H9-C3=-155.42 H21-C1-C5-H9= 85.16 H9-C5-H21-Si2= -75.32 H21-C5-H9-C3= 61.28 H21-C5-C4-H9=-159.75 H21-C1-H6-H9= 112.25 H9-H6-H21-Si2= -38.61 H21-H6-H9-C3= 25.32 H21-H6-C4-H9=-175.4 H21-C5-H9-H6= -96.75 H21-C1-H7-H9= 60.44 H21-C4-H9-H7= -55.75 H21-C5-H9-H7= 156.25 H21-H6-H7-H9=-102.82 H9-H8-H21-C1= 24.31 H9-H8-H21-Si2= 70.73 H21-H8-H9-C3= -71.13 H21-H8-C4-H9= 151.22 H21-C5-H8-H9= 171.84 H21-H6-H8-H9= 142.08 H21-H8-H9-H7= 1.02 H21-C1-Si2-H10=-126.06 H21-C1-C3-H10=-175.2 H21-Si2-C3-H10=-132.34 H21-C1-C4-H10= 141.57 H21-Si2-H10-C4= 14.1 H21-C4-C3-H10= 128.43 H21-C1-C5-H10= 124.36 H10-Si2-H21-C5= 20.94 H21-C5-C3-H10= 144.61 H21-C5-C4-H10= 105.08 H10-Si2-H21-H6= 18.87 H21-H6-C4-H10= 88.62 H21-C1-H7-H10= 113.27 H21-Si2-H10-H7= -37.72 H21-C4-H10-H7= 67.84 H21-C5-H7-H10=-100.82 H21-H6-H7-H10= -69.48 H10-Si2-H21-H8= -31.49 H21-H8-C3-H10= 118.32 H21-H8-C4-H10=-101.9 H21-Si2-H10-H9= 10.51 H21-C4-H10-H9= 160.64 H21-C5-H9-H10= 87.27 H21-H6-H9-H10= 50. H21-H8-H9-H10= -70.01 H21-C1-Si2-H11= -83.88 H21-C1-C3-H11= 20.12 H21-Si2-C3-H11= 108.28 H21-C1-C4-H11= 94.84 H21-Si2-H11-C4= -39.58 H21-C4-C3-H11=-112.49 H11-Si2-H21-C5= 63.96 H21-C5-C3-H11= -71.89 H21-C5-C4-H11= 62.79 H11-Si2-H21-H6= 61.89 H21-H6-C4-H11= 17.96 H11-H8-H21-C1= -58.25 H21-Si2-H11-H8= -13.01 H21-H8-C3-H11=-127.5 H21-H8-C4-H11=-104.51 H21-C5-H8-H11= 97.84 H21-H6-H8-H11= 79.19 H21-Si2-H11-H9= -51.2 H21-C4-H11-H9=-178.59 H21-C5-H9-H11= 48.86 H21-H6-H9-H11= 9.01 H21-H8-H11-H9= 115.36H21-Si2-H10-H11= 85.32 H21-C4-H10-H11= -89.46 H21-C5-H10-H11= -50.36 H21-H8-H11-H10= 76.84 H21-C1-Si2-F12= 144.85 H21-C1-C3-F12= 129.31 H21-Si2-F12-C3= 122.58 H21-C4-C3-F12= 43.21 F12-Si2-H21-C5= -84.76 H21-C5-C3-F12= 70.24 F12-Si2-H21-H6= -86.83 F12-C1-H21-H8= 100.3 F12-Si2-H21-H8=-137.19 H21-H8-C3-F12= 6.35 H21-C1-F12-H10=-111.14H21-Si2-F12-H10= 120.08 H21-C4-H10-F12= 7.98 H21-C5-H10-F12= 50.6 H21-C1-Si2-C13= 23.89 C13-Si2-H21-C5= 160.54 C13-Si2-H21-H6= 158.47 C13-Si2-H21-H8= 108.12 H21-C1-F12-C13= -15.85 H21-Si2-C13-F12= 132.82 H21-C1-Si2-C14= -0.97 C14-Si2-H21-C5= 138.41 C14-Si2-H21-H6= 136.33 C14-Si2-H21-H8= 85.98H21-Si2-C13-C14= -49.41 H15-H21-C1-Si2= -0.4 H15-H21-C1-C3= -45.4 H15-H21-Si2-C3= -98.41 H15-H21-C1-C4= -77.87 H15-H21-Si2-C4=-107.26 H15-H21-C4-C3= 57.14 H15-H21-C1-C5=-113.49 H15-H21-C5-Si2= 51.27 H15-H21-C5-C3= 22.12 H15-H21-C5-C4= -12.35 H15-H21-C1-H6=-131.9 H15-H21-H6-C4= 37.69 H15-H21-C5-H6=-124.11 H15-H21-C1-H7=-126.26 H15-H21-C4-H7= 154.37 H15-H21-C5-H7= 120.92 H15-H21-H6-H7= 102.09 H15-H21-H8-C1= 122.33 H15-H21-H8-C3= 85.4 H15-H21-H8-C4= 127.86 H15-H21-C5-H8= -31.63 H15-H21-H6-H8= 11.47 H15-H21-C4-H9=-145.61 H15-H21-C5-H9= -24.05 H15-H21-H6-H9= 35.7 H15-H21-H8-H9= 146.64H15-H21-Si2-H10=-118.81 H15-H21-C4-H10= 80.19 H15-H21-C5-H10= 34.91H15-H21-Si2-H11= -75.78 H15-H21-C4-H11= 31.44 H15-H21-H8-H11= 64.08 H15-H21-C1-F12= 24.86 H15-H21-Si2-F12= 135.49 C13-H15-H21-C1= -17.5 H21-Si2-C13-H15= -25.1 C13-H15-H21-C4= -73.91 C13-H15-H21-C5= -67.51 C13-H15-H21-H6=-100.71 C13-H15-H21-H8= -91.21H21-H15-C13-F12= 7.11 C14-H15-H21-C1= 4.17 C14-H15-H21-Si2= 3.88 C14-H15-H21-C4= -52.24 C14-H15-H21-C5= -45.84 C14-H15-H21-H6= -79.05 C14-H15-H21-H8= -69.54H21-H15-C14-C13= -34.17 H21-Si2-C13-H16= -50.06H21-Si2-C14-H16= 130.21 H16-H15-H21-C1= -22.94 H16-H15-H21-Si2= -23.23 H16-H15-H21-C4= -79.35 H16-H15-H21-C5= -72.95 H16-H15-H21-H6=-106.15 H16-H15-H21-H8= -96.65H21-H15-H16-C13= 5.9 H21-H15-C14-H16=-156.34H21-Si2-H11-H17= 69.39 H21-C4-H11-H17= -32.27 H21-H8-H11-H17= -60.78H21-Si2-C13-H17= -73.24H21-Si2-C14-H17=-104.32 H17-H15-H21-C1= 43.51H17-H15-H21-Si2= 43.21 H17-H15-H21-C4= -12.91 H17-H15-H21-C5= -6.51 H17-H15-H21-H6= -39.71 H17-H15-H21-H8= -30.2 H21-H15-H17-H11= -6.58H21-H15-H17-C13= -71.28H21-H15-C14-H17= 88.7 H21-H15-H16-H17= 81.31 H21-C1-Si2-H18= 47.28 H18-Si2-H21-C5=-175.24 H18-Si2-H21-H6=-177.31 H18-Si2-H21-H8= 132.33 H21-C1-F12-H18= 6.8 H21-Si2-H18-F12= 128.99H21-Si2-C13-H18= 74.07H21-Si2-H18-C14= -73.19 H18-H15-H21-C1= -43.13H21-Si2-H18-H15= -47.28 H18-H15-H21-C4= -99.55 H18-H15-H21-C5= -93.15 H18-H15-H21-H6=-126.35 H18-H15-H21-H8=-116.84 H21-H15-H18-F12= 41.32H21-H15-C13-H18= -86.02H21-H15-C14-H18= -58.87 H21-Si2-H18-H16= -80.17H21-H15-H16-H18= -21.47 H21-C1-Si2-H19= 25.44 H19-Si2-H21-C5= 156.85 H19-Si2-H21-H6= 154.78 H19-Si2-H21-H8= 104.42 H21-C1-F12-H19= -23.07H21-Si2-H19-F12= 136.89H21-Si2-C13-H19=-172.49 H21-Si2-H19-C14= -24.74H19-Si2-H21-H15= 17.1 H21-H15-C13-H19= 153.66 H21-H15-C14-H19= -36.22H21-Si2-H19-H16= -18.28H21-H15-H16-H19= 14.22 H21-Si2-H19-H17= -50.59H21-H15-H17-H19= -81.27H21-Si2-H19-H18= 44.51 H21-H15-H18-H19= 111.81 H21-C1-H20-Si2=-121.67 H20-H21-Si2-C3= 113.28 H20-H21-Si2-C4= 104.43 H20-H21-C4-C3= -77.06 H21-C1-H20-C5= 121.08 H20-H21-C5-Si2= -76.95 H20-H21-C5-C3=-106.1 H20-H21-C5-C4=-140.57 H21-C1-H20-H6= 93.75 H20-H21-H6-C4=-105.35 H20-H21-C5-H6= 107.66 H21-C1-H20-H7= 139.69 H7-H20-H21-Si2= -73.78 H21-H20-H7-C3= 55.15 H21-H20-H7-C4= 23.29 H20-H21-C5-H7= -7.31 H21-H20-H7-H6= -41.1 H20-C1-H21-H8=-160.83 H20-H21-H8-C3= -49.28 H20-H21-H8-C4= -6.82 H20-H21-C5-H8=-159.85 H20-H21-H6-H8=-131.57 H8-H21-H20-H7= -14.38 H20-H21-C4-H9= 80.19 H20-H21-C5-H9=-152.28 H20-H21-H6-H9=-107.34 H21-H20-H7-H9= 18.46 H20-H21-H8-H9= 11.97H20-H21-Si2-H10= 92.88 H20-H21-C4-H10= -54.01 H20-H21-C5-H10= -93.31 H21-H20-H7-H10= 73.21 H20-H21-Si2-H11= 135.91 H20-H21-C4-H11=-102.76 H20-H21-H8-H11= -70.59 H21-C1-H20-F12=-134.63H20-H21-Si2-F12= -12.82 H21-H20-F12-C3= -44.51 F12-H20-H21-C4= 62.36 F12-H20-H21-C5= 81.58 F12-H20-H21-H6= 107.38 F12-H20-H21-H8= 64.9 H21-H20-F12-H10= -63.14H20-H21-Si2-C13=-127.51 H21-H20-F12-C13= 25.72H20-H21-Si2-C14=-149.65 H20-C1-H21-H15= 123.74 H15-H21-H20-H7=-117.99H15-H21-H20-F12= -38.7 H20-H21-H15-C13= 25.39 H20-H21-H15-C14= 47.06H20-H21-H15-H16= 19.95H20-H21-H15-H17= 86.39 H20-H21-Si2-H18=-103.29H21-H20-F12-H18= 47.17H20-H21-H15-H18= -0.25 H20-H21-Si2-H19=-131.21H21-H20-F12-H19= 24.95 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 Si 1.889124 0.000000 3 C 2.819620 1.892301 0.000000 4 C 2.521994 2.724734 1.555546 0.000000 5 C 1.553887 2.709085 2.529264 1.549199 0.000000 6 H 2.213689 3.702592 3.493954 2.198115 1.097526 7 H 2.179646 3.072494 2.847401 2.172208 1.099187 8 H 2.838620 3.139481 2.182742 1.099395 2.169593 9 H 3.487843 3.700234 2.212576 1.097005 2.198075 10 H 3.439972 2.467896 1.096287 2.194872 2.973713 11 H 3.687282 2.552134 1.093040 2.216081 3.470414 12 F 2.888320 1.631505 2.883446 3.887729 3.627234 13 C 3.220943 1.880813 3.224484 4.136755 4.323957 14 C 3.744955 2.898015 3.702314 4.279456 4.688573 15 H 3.390356 3.137943 4.001046 4.193989 4.382024 16 H 4.753820 3.860618 4.708965 5.350376 5.766098 17 H 4.038283 3.115303 3.315790 3.890880 4.643253 18 H 3.448646 2.449743 4.116632 4.914305 4.796968 19 H 4.107736 2.442447 3.479637 4.683705 5.061301 20 H 1.092864 2.535205 3.715509 3.475747 2.219528 21 H 1.097078 2.487545 3.395512 2.932596 2.189032 6 7 8 9 10 6 H 0.000000 7 H 1.760344 0.000000 8 H 2.472334 3.066706 0.000000 9 H 2.584905 2.477539 1.758422 0.000000 10 H 3.973545 2.879129 3.067806 2.450721 0.000000 11 H 4.326877 3.897222 2.433278 2.708830 1.756088 12 F 4.667311 3.498082 4.566872 4.659233 2.831923 13 C 5.157543 4.883747 4.126556 5.158032 3.944546 14 C 5.309267 5.498621 3.867062 5.282215 4.654937 15 H 4.813503 5.302546 3.650353 5.226644 5.026231 16 H 6.362180 6.569200 4.892925 6.332399 5.616929 17 H 5.258674 5.471996 3.380177 4.774062 4.296415 18 H 5.570717 5.302509 4.934174 5.970415 4.762631 19 H 5.983457 5.497338 4.760679 5.604655 4.010004 20 H 2.696778 2.451169 3.887444 4.335917 4.141629 21 H 2.461275 3.069486 2.826581 3.938739 4.220038 11 12 13 14 15 11 H 0.000000 12 F 3.600592 0.000000 13 C 3.292320 2.803981 0.000000 14 C 3.487946 4.203890 1.540409 0.000000 15 H 3.964902 4.563038 2.190362 1.083974 0.000000 16 H 4.383564 4.991861 2.190553 1.087114 1.743420 17 H 2.836529 4.520492 2.189674 1.084134 1.744025 18 H 4.329549 2.990108 1.095109 2.176201 2.542801 19 H 3.349451 2.941687 1.095303 2.175080 3.086413 20 H 4.650225 2.984638 3.788841 4.506278 4.122848 21 H 4.049898 3.735316 3.237985 3.344179 2.710529 16 17 18 19 20 16 H 0.000000 17 H 1.743982 0.000000 18 H 2.528415 3.087156 0.000000 19 H 2.515796 2.552073 1.742637 0.000000 20 H 5.428688 4.959054 3.728183 4.654250 0.000000 21 H 4.293456 3.710393 3.409934 4.265236 1.758220 21 21 H 0.000000 Interatomic angles: C1-Si2-C3= 96.4299 Si2-C1-C4= 74.758 C1-C4-C3= 83.9283 Si2-C3-C4=103.9943 Si2-C1-C5=103.3519 C1-C5-C3= 83.7079 Si2-C3-C5= 73.9977 C1-C5-C4=108.7284 Si2-C5-C4= 73.9906 C3-C4-C5=109.1044 Si2-C1-H6=128.7926 C3-C1-H6= 87.0477 C1-H6-C4= 69.7293 Si2-C4-H6= 96.9686 C3-C4-H6=136.4487 C1-C5-H6=112.0645 Si2-C5-H6=150.3019 C3-C5-H6=146.0604 C4-C5-H6=111.153 Si2-C1-H7= 97.8205 C3-C1-H7= 68.0557 Si2-C3-H7= 77.9578 C1-H7-C4= 70.8336 Si2-C4-H7= 76.8031 C3-C4-H7= 98.248 C1-C5-H7=109.2829 Si2-C5-H7= 98.6223 C3-C5-H7= 95.1831 C4-C5-H7=109.0261 C1-H7-H6= 67.3982 C3-H7-H6= 95.7319 C4-H7-H6= 67.0211 H6-C5-H7=106.519 Si2-C1-H8= 80.4996 C1-C3-H8= 67.7698 Si2-C3-H8=100.5407 C1-C4-H8= 95.0553 Si2-C4-H8=101.7837 C3-C4-H8=109.3977 C1-C5-H8= 97.9801 Si2-C5-H8= 79.2634 C3-H8-C5= 71.0591 C5-C4-H8=108.8123 C1-H6-H8= 74.3375 C3-H8-H6= 97.0834 H6-C4-H8= 90.8542 H6-C5-H8= 92.4158 H7-C1-H8= 74.0332 H7-C3-H8= 73.8027 H7-C4-H8=136.7265 H7-C5-H8=137.0192 H7-H6-H8= 91.2734 C1-C3-H9= 86.8726 Si2-C3-H9=128.5234 C1-C4-H9=146.2578 Si2-C4-H9=147.8992 C3-C4-H9=111.8889 C1-C5-H9=136.0611 Si2-C5-H9= 97.3377 C3-H9-C5= 69.9807 C5-C4-H9=111.181 C1-H6-H9= 92.9195 C3-H9-H6= 93.1597 H6-C4-H9= 97.7051 H6-C5-H9= 97.69 C1-H7-H9= 96.785 C3-H9-H7= 74.521 H7-C4-H9= 92.6012 H7-C5-H9= 91.1675 H6-H7-H9= 72.9655 C1-H8-H9= 95.8369 C3-H8-H9= 67.3116 H8-C4-H9=106.3734 C5-H8-H9= 67.1115 H6-H8-H9= 73.1334 H7-H9-H8= 91.1471 C1-Si2-H10=103.4835 C1-C3-H10=115.7033 Si2-C3-H10=108.3743 C1-C4-H10= 93.3944 Si2-H10-C4= 71.2416 C4-C3-H10=110.5262 C1-C5-H10= 93.5726 C5-Si2-H10= 69.939 C5-C3-H10=102.9625 C5-C4-H10=103.8288 H6-C4-H10=129.5174 H6-C5-H10=151.5937 C1-H7-H10= 84.4822 Si2-H10-H7= 69.6594 H7-C3-H10= 80.5955 H7-C4-H10= 82.4882 C5-H7-H10= 84.0635 H6-H7-H10=115.7318 H8-C3-H10=136.0447 H8-C4-H10=134.5444 H8-C5-H10= 71.2923 Si2-H10-H9= 97.5779 H9-C3-H10= 88.9216 H9-C4-H10= 89.8233 C5-H9-H10= 79.331 H6-H9-H10=104.1688 H7-H9-H10= 71.4918 H8-H9-H10= 92.0835 C1-Si2-H11=111.3714 C1-C3-H11=136.2293 Si2-C3-H11=114.8411 C1-C4-H11=102.003 Si2-H11-C4= 69.2897 C4-C3-H11=112.4129 C5-Si2-H11= 82.4839 C5-C3-H11=143.6255 C5-C4-H11=133.5724 H6-C4-H11=157.1693 H7-C3-H11=161.011 H7-C4-H11=125.2669 C1-H8-H11= 88.4131 Si2-H11-H8= 78.0207 H8-C3-H11= 89.5406 H8-C4-H11= 87.6613 C5-H8-H11= 97.7061 H6-H8-H11=123.7735 Si2-H11-H9= 89.3394 H9-C3-H11=104.9468 H9-C4-H11=104.5725 C5-H9-H11= 89.3961 H6-H9-H11=109.6202 H7-H9-H11= 97.3295 H9-H8-H11= 78.7114 Si2-H10-H11= 72.1216 H10-C3-H11=106.6647 C4-H10-H11= 67.1756 C5-H10-H11= 90.6416 H7-H10-H11=112.1656 H8-H11-H10= 92.728 H9-H10-H11= 78.2547 C1-Si2-F12=110.0347 C1-C3-F12= 60.8431 C3-Si2-F12=109.6036 C4-C1-F12= 91.6189 C4-Si2-F12=124.4424 C4-C3-F12=119.2295 C5-C1-F12=105.5071 C5-Si2-F12=110.9166 C5-C3-F12= 83.8817 H6-C1-F12=131.9057 H7-C1-F12= 86.0987 H7-C3-F12= 75.2332 H8-C1-F12=105.7688 H8-C3-F12=128.1618 H9-C3-F12=131.7636 C1-F12-H10= 73.9285 H10-Si2-F12= 84.7808 C3-H10-F12= 81.5971 C4-H10-F12=100.555 C5-H10-F12= 77.2891 H7-H10-F12= 75.5375 H9-H10-F12=123.6063 H11-Si2-F12=117.0648 H11-C3-F12=123.2406 H11-H10-F12=100.7818 C1-Si2-C13=117.3816 C3-Si2-C13=117.4297 C4-Si2-C13=126.88 C5-Si2-C13=140.1189 H10-Si2-C13=129.7128 H11-Si2-C13= 94.7114 C1-F12-C13= 68.9032 F12-Si2-C13=105.7227 C3-F12-C13= 69.0593 H10-F12-C13= 88.8358 C1-Si2-C14=100.8303 C3-Si2-C14= 99.0639 C4-Si2-C14= 99.0756 C5-Si2-C14=113.4362 H10-Si2-C14=120.127 H11-Si2-C14= 79.3012 F12-Si2-C14=134.3678 Si2-C13-C14=115.4299 F12-C13-C14=149.4254 Si2-C13-H15=100.5711 F12-C13-H15=131.6375 Si2-C14-H15= 92.4922 C13-C14-H15=111.978 Si2-C13-H16=142.857 F12-C13-H16=176.2219 Si2-C14-H16=147.668 C13-C14-H16=111.8011 C13-H15-H16= 66.5552 H15-C14-H16=106.8382 Si2-H11-H17= 70.411 C3-H11-H17=106.4295 C4-H11-H17= 99.9951 H8-H11-H17= 79.3922 H9-H11-H17=118.8201 H10-H11-H17=137.3673 Si2-C13-H17= 99.5954 H11-H17-C13= 80.7293 F12-C13-H17=129.3011 Si2-C14-H17= 91.1971 H11-H17-C14=118.6042 C13-C14-H17=111.9125 H11-H17-H15=117.9213 C13-H17-H15= 66.5565 H15-C14-H17=107.1046 H11-H17-H16=145.2411 C13-H17-H16= 66.564 H16-C14-H17=106.8766 H15-H16-H17= 60.0123 C1-Si2-H18=104.5363 C3-Si2-H18=142.5935 C4-Si2-H18=143.4542 C5-Si2-H18=136.7674 H10-Si2-H18=151.1519 H11-Si2-H18=119.8852 C1-F12-H18= 71.8172 F12-Si2-H18= 91.9909 C3-F12-H18= 88.9754 H10-F12-H18=109.7476 Si2-C13-H18=107.8766 F12-C13-H18= 88.8726 Si2-H18-C14= 77.3301 F12-H18-C14=107.882 C14-C13-H18=110.1774 Si2-H18-H15= 77.8582 F12-H18-H15=110.8597 H15-C13-H18= 95.609 H15-C14-H18= 96.7556 Si2-H18-H16=101.6912 F12-H18-H16=129.3394 H16-C13-H18= 94.7236 H16-C14-H18= 95.7642 H15-H16-H18= 70.3368 H17-C13-H18=137.5127 H17-C14-H18=140.0887 H17-H15-H18= 90.149 H17-H16-H18= 90.6249 C1-Si2-H19=142.6835 C3-Si2-H19=106.0878 C4-Si2-H19=129.9541 C5-Si2-H19=158.4919 H10-Si2-H19=109.4995 H11-Si2-H19= 84.1988 C1-F12-H19= 89.5872 F12-Si2-H19= 90.1881 C3-F12-H19= 73.3528 H10-F12-H19= 87.9597 Si2-C13-H19=107.3464 F12-C13-H19= 86.1869 Si2-H19-C14= 77.5091 F12-H19-C14=109.5785 C14-C13-H19=110.0777 H15-C13-H19=137.3404 H15-C14-H19=140.1461 Si2-H19-H16=102.2598 F12-H19-H16=132.1663 H16-C13-H19= 93.9555 H16-C14-H19= 95.0519 H15-H16-H19= 91.0268 Si2-H19-H17= 77.1455 H11-H17-H19= 76.6615 F12-H19-H17=110.5405 H17-C13-H19= 96.2081 H17-C14-H19= 97.3919 H15-H17-H19= 89.8149 H17-H16-H19= 70.9947 Si2-H19-H18= 69.3568 F12-H19-H18= 74.4439 H18-C13-H19=105.4192 C14-H19-H18= 66.4251 H15-H18-H19= 90.1508 H16-H19-H18= 70.1792 H17-H19-H18= 89.8755 Si2-C1-H20=113.7673 C3-C1-H20=139.1302 C3-Si2-H20=113.3116 C4-C1-H20=145.1913 C4-Si2-H20= 82.6366 C5-C1-H20=112.8227 Si2-H20-C5= 69.1015 C3-C5-H20=102.769 C4-C5-H20=133.7382 H6-C1-H20=104.0891 Si2-H20-H6= 90.039 C4-H6-H20= 89.8864 H6-C5-H20=103.5532 H7-C1-H20= 90.7579 Si2-H20-H7= 76.0543 C3-H7-H20= 88.7237 C4-H7-H20= 97.3054 H7-C5-H20= 88.5169 H6-H7-H20= 77.7271 H8-C1-H20=160.8216 H8-C5-H20=124.6716 H8-H6-H20= 97.4421 H9-C5-H20=157.9288 H9-H6-H20=110.339 H9-H7-H20=123.218 H10-Si2-H20=111.7423 H10-C5-H20=104.853 H10-H7-H20=101.672 H11-Si2-H20=132.15 F12-C1-H20= 84.2848 F12-Si2-H20= 88.7462 C3-F12-H20= 78.5483 C5-H20-F12= 87.0687 H6-H20-F12=110.3691 H7-H20-F12= 79.447 H10-F12-H20= 90.7634 C13-Si2-H20=117.4129 C13-F12-H20= 81.7039 C14-Si2-H20=111.9003 H18-Si2-H20= 96.8006 H18-F12-H20= 77.2162 H19-Si2-H20=138.4581 H19-F12-H20=103.5041 Si2-C1-H21=109.968 C3-C1-H21=112.5814 C3-Si2-H21=100.7798 C4-C1-H21=100.7914 C4-Si2-H21= 68.3012 C3-C4-H21= 93.2023 C5-C1-H21=110.1361 Si2-H21-C5= 70.4708 C3-C5-H21= 91.7619 C4-C5-H21=101.9834 H6-C1-H21= 89.4559 Si2-H21-H6= 96.864 C4-H6-H21= 77.7845 H6-C5-H21= 90.7328 H7-C1-H21=136.4689 H7-C4-H21= 72.1897 H7-C5-H21=135.3183 H7-H6-H21= 91.7528 C1-H21-H8= 79.4515 Si2-H21-H8= 72.1047 C3-H8-H21= 84.3053 C4-H8-H21= 84.4776 H8-C5-H21= 80.8563 H8-H6-H21= 69.9083 H9-C4-H21=152.5574 H9-C5-H21=127.7403 H9-H6-H21=102.5923 H9-H8-H21=116.4779 H10-Si2-H21=116.771 H10-C4-H21=109.9441 H10-C5-H21=108.699 H11-Si2-H21=106.944 H11-C4-H21=102.8493 H11-H8-H21=100.4343 F12-C1-H21=134.0536 F12-Si2-H21=128.9526 C13-Si2-H21= 94.6539 C14-Si2-H21= 76.3485 C1-H21-H15=119.6702 Si2-H21-H15= 74.1274 C4-H21-H15= 95.93 C5-H21-H15=126.5278 H6-H21-H15=137.0423 H8-H21-H15= 82.4571 C13-H15-H21= 81.9632 C14-H15-H21=116.932 H16-H15-H21=148.3706 H17-H15-H21=110.9367 H18-Si2-H21= 87.3595 H18-H15-H21= 80.879 H19-Si2-H21=119.7994 H20-C1-H21=106.8083 Si2-H21-H20= 70.9715 C4-H21-H20= 92.1638 C5-H21-H20= 67.4101 H6-H21-H20= 77.4774 H7-H20-H21= 92.1421 H8-H21-H20=113.9278 F12-H20-H21=100.7253 H15-H21-H20=133.4882 Dihedral angles: C4-C3-Si2-C1= 9.31 C5-C1-Si2-C3= 15.63 C4-C5-C1-Si2= -37.22 C3-C4-C5-C1= 47.63 C5-C4-C3-Si2= -32.65 H6-C1-Si2-C3= 4.28 C4-H6-C1-Si2= -11.87 C3-C4-H6-C1= 24.3 H6-C4-C3-Si2= -26.88 H6-C5-C1-Si2=-160.49 H6-C5-C3-C1= 120.87 H6-C5-C3-Si2= 132.62 H6-C5-C4-C1= 123.81 H6-C5-C4-Si2= 149.09 H6-C5-C4-C3= 171.45 H7-C1-Si2-C3= 44.02 C4-H7-C1-Si2= -64.89 C3-C4-H7-C1= 76.5 H7-C4-C3-Si2= -59.92 H7-C5-C1-Si2= 81.68 H7-C5-C3-C1=-108.88 H7-C5-C3-Si2= -97.13 H7-C5-C4-C1=-119.06 H7-C5-C4-Si2= -93.79 H7-C5-C4-C3= -71.43 H6-H7-C1-Si2=-137.25 H6-H7-C1-C3=-107.28 H6-H7-C3-Si2= 92.72 H6-H7-C4-C1= 72.87 H6-H7-C4-Si2= 112.57 H6-H7-C4-C3= 149.37 H7-C5-H6-C1= 119.46 H7-C5-H6-C4=-118.64 H8-C3-Si2-C1= 38.14 H8-C4-C1-Si2=-102.02 H8-C4-C3-C1= 93.24 H8-C4-C3-Si2= 86.29 H8-C5-C1-Si2= -64.59 C3-H8-C5-C1= 76.42 C5-H8-C3-Si2= -61.34 H8-C4-C5-C1= -71.66 H8-C4-C5-Si2= -96.94 H8-C4-C5-C3=-119.3 H8-H6-C1-Si2= -39.23 C3-H8-H6-C1= 50.44 H6-H8-C3-Si2= -65.39 H8-C4-H6-C1= -95.55 H8-C5-H6-C1= -99.62 H6-C5-H8-C3=-170.9 H8-C4-C5-H6= 52.15 H8-C3-C1-H7= 88.91 H8-C4-H7-C1= -53.56 H8-C4-H7-C3=-130.06 H8-C5-H7-C1= 126.24 H7-C5-H8-C3= -53.34 H8-C4-C5-H7= 169.27 H8-H6-H7-C1= 72.11 H7-H6-H8-C3= -13.51 H8-C4-H7-H6= 19.31 H8-C5-H7-H6=-112.5 H9-C3-Si2-C1= -4.48 H9-C4-C1-Si2= 128.05 H9-C4-C3-C1=-149.15 H9-C4-C3-Si2=-156.1 H9-C5-C1-Si2= -31.53 C3-H9-C5-C1= 24.31 C5-H9-C3-Si2= -6.09 H9-C4-C5-C1= 171.5 H9-C4-C5-Si2= 146.23 H9-C4-C5-C3= 123.87 H9-H6-C1-Si2= -2.71 C3-H9-H6-C1= -0.18 H6-H9-C3-Si2= 3.13 H9-C4-H6-C1= 157.8 H9-C5-H6-C1=-147.01 H6-C5-H9-C3= 157.66 H9-C4-C5-H6= -64.68 H9-H7-C1-Si2= -68.91 C3-H9-H7-C1= 50.43 H7-H9-C3-Si2= -33.36 H9-C4-H7-C1=-170.94 H9-C4-H7-C3= 112.56 H9-C5-H7-C1= 140.37 H7-C5-H9-C3= -95.5 H9-C4-C5-H7= 52.44 H9-H7-H6-C1=-105.15 H6-H7-H9-C3= 114.24 H9-C4-H7-H6= -98.07 H9-C5-H7-H6= -98.37 H9-H8-C1-Si2= 88.59 H9-H8-C3-C1=-107.38 H9-H8-C3-Si2=-133.75 H9-C4-H8-C1= 153.65 H9-C4-H8-C3=-121.02 H9-H8-C5-C1= 149.1 H9-H8-C5-Si2= 110.5 H9-H8-C5-C3= 72.68 H9-C4-H8-C5= 119.86 H9-H8-H6-C1= 114.09 H9-C4-H8-H6= 98.29 H9-H8-C5-H6= -98.22 H8-H9-H7-C1= -13.76 H7-H9-H8-C3= 72.4 H9-H8-C5-H7= 19.34 H9-H8-H6-H7= 50.14 H10-C3-Si2-C1=-108.31 C4-H10-Si2-C1= 35.91 H10-C3-C4-C1= 109.16 H10-C3-C4-Si2= 116.12 H10-Si2-C1-C5= -8.67 H10-C3-C5-C1= 117.45 H10-C3-C5-Si2= 105.69 H10-C4-C5-C1= 76.23 C5-C4-H10-Si2= -59.93 H10-C3-C4-C5= 83.47 H10-Si2-C1-H6= -20.02 H10-C3-C1-H6= -87.46 H10-C4-H6-C1= 61.62 H6-C4-H10-Si2= -71.87 H10-C3-C4-H6= 89.24 H10-C5-H6-C1=-152.97 H10-Si2-C5-H6=-150.32 H10-C3-C5-H6=-121.69 H10-C4-C5-H6=-159.96 H10-Si2-C1-H7= 19.72 H10-C3-C1-H7= -42.88 H10-C4-H7-C1= 99.58 H7-C4-H10-Si2= -79.08 H10-C3-C4-H7= 56.2 H10-H7-C5-C1= -88.32 H10-Si2-C5-H7= 61.87 H10-C3-C5-H7= 8.57 H10-C4-C5-H7= -42.84 H10-H7-H6-C1= -71.56 H6-H7-H10-Si2= 74.84 H10-C3-H7-H6=-156.05 H10-C4-H7-H6= 172.45 H10-H7-C5-H6= 150.43 H10-Si2-C1-H8= -52.55 H10-C3-H8-C1= 104.54 H10-C4-H8-C1= -99.81 H8-C4-H10-Si2= 75.16 H10-C3-C4-H8=-157.6 H10-C5-H8-C1= -91.09 H10-Si2-C5-H8= -74.55 H10-C3-H8-C5= 69.58 H10-C4-H8-C5=-133.6 H10-C3-H8-H6= 65.52 H10-C4-H8-H6=-155.17 H10-C5-H8-H6= 156.23 H10-H7-C1-H8= 61.31 H10-H7-C5-H8= 37.92 H10-H7-H6-H8= 0.54 H9-H10-Si2-C1= 32.18 H9-C4-H10-Si2=-171.73 H10-C3-C4-H9= -39.98 H10-H9-C5-C1= 50.15 C5-H9-H10-Si2= -32.39 H10-C3-H9-C5= 106.74 H10-C4-H9-C5= 104.78 H10-H9-H6-C1= 24.32 H6-H9-H10-Si2= -33.9 H10-C3-H9-H6= 115.96 H10-C4-H9-H6= 129.92 H10-H9-C5-H6=-176.5 H10-H9-H7-C1= 78.05 H7-H9-H10-Si2= -58.4 H10-C3-H9-H7= 79.47 H10-C4-H9-H7= 82.47 H10-H9-C5-H7= -69.66 H10-H9-H7-H6= 141.87 H10-H9-H8-C1= -61.02 H8-H9-H10-Si2= 32.11 H10-C3-H8-H9= -2.83 H10-C4-H9-H8=-136.9 H10-H9-H8-C5= -77.27 H10-H9-H8-H6=-104.57 H11-C3-Si2-C1= 132.56 H11-C4-C1-Si2= -13.34 H11-C3-C4-C1=-131.78 H11-C3-C4-Si2=-124.83 H11-Si2-C1-C5= 33.54 H11-C3-C5-C1= -98.59 H11-C3-C5-Si2=-110.34 H11-C4-C5-C1= 33.68 C5-C4-H11-Si2= -9.17 H11-C3-C4-C5=-157.47 H11-Si2-C1-H6= 22.18 H11-C3-C1-H6= 108.27 H11-C4-H6-C1= -9.55 H6-C4-H11-Si2= 18.18 H11-C3-C4-H6=-151.7 H11-Si2-C5-H6=-110.08 H11-C3-C5-H6= 22.28 H11-C4-C5-H6= 157.49 H11-Si2-C1-H7= 61.92 H11-C3-C1-H7= 152.86 H11-C4-H7-C1= 79.15 H7-C4-H11-Si2= -44.91 H11-C3-C4-H7= 175.25 H11-Si2-C5-H7= 102.11 H11-C3-C5-H7= 152.53 H11-C4-C5-H7= -85.38 H11-C3-H7-H6= -41.72 H11-C4-H7-H6= 152.01 H8-H11-Si2-C1= 12.2 H11-C3-H8-C1=-141.57 H11-C4-H8-C1=-101.85 H8-C4-H11-Si2= 104.82 H11-C3-C4-H8= -38.54 H11-H8-C5-C1= 74.85 C5-H8-H11-Si2= -39.09 H11-C3-H8-C5=-176.54 H11-C4-H8-C5=-135.63 H11-H8-H6-C1= 50.76 H6-H8-H11-Si2= -43.1 H11-C3-H8-H6= 179.41 H11-C4-H8-H6=-157.21 H11-H8-C5-H6=-172.47 H11-H8-C1-H7= -90.92 H11-H8-C5-H7= -54.91 H11-H8-H6-H7= -13.19 H9-H11-Si2-C1= -25.99 H9-C4-H11-Si2=-148.87 H11-C3-C4-H9= 79.07 H11-H9-C5-C1= 11.82 C5-H9-H11-Si2= 9.63 H11-C3-H9-C5=-146.29 H11-C4-H9-C5= 149.83 H11-H9-H6-C1= -16.56 H6-H9-H11-Si2= 24.42 H11-C3-H9-H6=-137.07 H11-C4-H9-H6= 174.96 H11-H9-C5-H6= 145.16 H11-H9-H7-C1= 47.9 H7-H9-H11-Si2= -15.54 H11-C3-H9-H7=-173.56 H11-C4-H9-H7= 127.52 H11-H9-C5-H7=-107.99 H11-H9-H7-H6= 111.72 H9-H8-H11-Si2=-103.8 H11-C3-H8-H9= 111.05 H11-C4-H9-H8= -91.86 H11-H8-H9-C5= 103.46 H11-H8-H9-H6= 130.76 H11-H8-H9-H7= 97.71 H11-H10-Si2-C1= 107.19 H11-C3-H10-Si2= 124.16 H11-H10-C4-C1=-103.28 H11-H10-C4-Si2= -77.95 H11-C3-H10-C4=-122.48 H11-H10-C5-C1= -74.65 H11-H10-Si2-C5= 102.05 H11-C3-H10-C5=-158.64 H11-H10-C4-C5=-137.88 H11-H10-C4-H6=-149.81 H11-H10-C5-H6= 80.39 H11-H10-H7-C1= -46.49 H11-C3-H10-H7=-161.97 H11-H10-C4-H7=-157.03 H11-H10-H7-C5= -3.98 H11-H10-H7-H6= 15.14 H10-H11-H8-C1= 58.24 H8-H11-H10-Si2= -75.76 H11-H10-C4-H8= -2.78 H10-H11-H8-C5= 26.67 H10-H11-H8-H6= 22.66 H8-H11-H10-H7= -17.48 H11-C3-H10-H9=-105.29 H11-H10-C4-H9= 110.33 H11-H10-H9-C5=-102.27 H11-H10-H9-H6=-103.78 H11-H10-H9-H7=-128.28 H10-H11-H8-H9= -38.04 F12-Si2-C3-C1= 113.96 F12-Si2-C1-C4=-119.36 F12-C3-C4-C1= 23.76 F12-Si2-C3-C4= 123.27 F12-Si2-C1-C5= -97.97 F12-C3-C5-C1= 43.05 F12-Si2-C3-C5= 104.31 F12-C1-C5-C4= -70.27 F12-Si2-C5-C4=-121.48 F12-C3-C4-C5= -1.93 F12-Si2-C1-H6=-109.33 F12-C3-C1-H6=-142.76 F12-C1-H6-C4= -54.16 F12-Si2-C4-H6= 88.95 F12-C3-C4-H6= 3.84 F12-C1-C5-H6= 166.46 F12-Si2-C5-H6= 133.76 F12-C3-C5-H6= 163.91 F12-Si2-C1-H7= -69.59 F12-C3-C1-H7= -98.18 F12-Si2-C3-H7= 81.35 F12-C1-H7-C4= -94.79 F12-Si2-C4-H7= 45.64 F12-C3-C4-H7= -29.21 F12-C1-C5-H7= 48.63 F12-Si2-C5-H7= -14.05 F12-C3-C5-H7= -65.83 F12-C1-H7-H6=-167.16 F12-C3-H7-H6= 125.74 F12-Si2-C1-H8=-141.86 F12-C3-H8-C1= -7.87 F12-Si2-C3-H8= 152.1 F12-C1-C4-H8=-129.58 F12-Si2-C4-H8=-178.71 F12-C3-C4-H8= 117. F12-C1-C5-H8= -97.65 F12-Si2-C5-H8=-150.47 F12-C3-H8-C5= -42.84 F12-C1-H6-H8= -81.52 F12-C3-H8-H6= -46.89 F12-Si2-C3-H9= 109.48 F12-C1-C4-H9= 100.49 F12-Si2-C4-H9= -27.73 F12-C3-C4-H9=-125.39 F12-C1-C5-H9= -64.59 F12-Si2-C5-H9=-106.36 F12-C3-H9-C5= 36.26 F12-C1-H6-H9= -45. F12-C3-H9-H6= 45.48 F12-C1-H7-H9= -98.81 F12-C3-H9-H7= 9. F12-C1-H8-H9= 68.68 F12-C3-H8-H9=-115.25 F12-H10-C3-C1= -47.64 F12-Si2-C3-H10= 5.65 F12-H10-C4-C1= -5.93 F12-Si2-H10-C4= 145.29 F12-H10-C3-C4=-116.45 H10-F12-C1-C5= 28.62 F12-Si2-H10-C5= 114.52 F12-H10-C3-C5= -80.29 F12-H10-C4-C5= -40.52 H10-F12-C1-H6= 36.93 F12-H10-C4-H6= -52.46 F12-H10-C5-H6=-178.7 F12-H10-H7-C1= 49.45 F12-Si2-H10-H7= 93.73 F12-H10-C3-H7= -76.96 F12-H10-C4-H7= -59.67 F12-H10-H7-C5= 91.97 F12-H10-H7-H6= 111.08 H10-F12-C1-H8= -22.6 F12-H10-C3-H8=-131.57 F12-H10-C4-H8= 94.57 F12-H10-C5-H8= 123.48 H9-H10-F12-C1= -9.08 F12-Si2-H10-H9= 141.56 F12-H10-C3-H9=-133.65 F12-H10-C4-H9=-152.32 F12-H10-H9-C5= -7.03 F12-H10-H9-H6= -8.55 F12-H10-H9-H7= -33.05 F12-H10-H9-H8= 57.47 F12-Si2-C3-H11=-113.48 F12-C1-C4-H11= -40.9 F12-Si2-H11-C4= 113.51 F12-C3-H11-C4=-154.4 F12-C1-H8-H11= -9.8 F12-Si2-H11-H8= 140.01 F12-C3-H11-H8=-137.18 F12-Si2-H11-H9= 101.82 F12-C3-H11-H9= 177.72 H11-H10-F12-C1= 73.89F12-Si2-H10-H11=-143.43 F12-H10-C3-H11= 121.06 F12-H10-H11-C4= -97.02 F12-H10-H11-H8= -96.12 F12-H10-H11-H9=-122.4 C13-Si2-C3-C1=-125.45 C13-Si2-C1-C4= 119.72 C13-Si2-C3-C4=-116.14 C13-Si2-C1-C5= 141.12 C13-Si2-C3-C5=-135.09 C13-Si2-C5-C4= 83.03 C13-Si2-C1-H6= 129.76 C13-Si2-C4-H6=-113.33 C13-Si2-C5-H6= -21.72 C13-Si2-C1-H7= 169.5 C13-Si2-C3-H7=-158.05 C13-Si2-C4-H7=-156.64 C13-Si2-C5-H7=-169.54 C13-Si2-C1-H8= 97.23 C13-Si2-C3-H8= -87.31 C13-Si2-C4-H8= -20.99 C13-Si2-C5-H8= 54.05 C13-Si2-C3-H9=-129.92 C13-Si2-C4-H9= 129.98 C13-Si2-C5-H9= 98.15 C13-Si2-C3-H10= 126.24 C13-Si2-H10-C4=-108.58 C13-Si2-H10-C5=-139.35 C13-Si2-H10-H7=-160.14 C13-Si2-H10-H9=-112.3 C13-Si2-C3-H11= 7.12 C13-Si2-H11-C4=-136.16 C13-Si2-H11-H8=-109.66 C13-Si2-H11-H9=-147.85C13-Si2-H10-H11= -37.3 C13-Si2-F12-C1= 127.68 C13-F12-C3-C1= -77.44 C13-Si2-F12-C3=-127.46 C13-F12-C1-C4= 90.48 C13-F12-C3-C4=-101.67 C13-F12-C1-C5= 123.7 C13-F12-C3-C5=-102.79 C13-F12-C1-H6= 132.01 C13-F12-C1-H7= 144.68 C13-F12-C3-H7=-124.06 C13-F12-C1-H8= 72.48 C13-F12-C3-H8= -69.09 C13-F12-C3-H9=-131.85C13-Si2-F12-H10=-129.85 C13-F12-H10-C3= -25.79 C13-F12-H10-C4= -62.98 C13-F12-H10-C5= -82.67 C13-F12-H10-H7=-104.8 C13-F12-H10-H9= -77.44 C13-F12-C3-H11= 51.1 C13-F12-H10-H11= 5.54 C14-Si2-C3-C1=-102.09 C14-Si2-C1-C4= 94.79 C14-Si2-C3-C4= -92.79 C14-Si2-C1-C5= 116.18 C14-Si2-C3-C5=-111.74 C14-Si2-C5-C4= 69.53 C14-Si2-C1-H6= 104.82 C14-Si2-C4-H6=-105.54 C14-Si2-C5-H6= -35.22 C14-Si2-C1-H7= 144.56 C14-Si2-C3-H7=-134.7 C14-Si2-C4-H7=-148.84 C14-Si2-C5-H7= 176.96 C14-Si2-C1-H8= 72.29 C14-Si2-C3-H8= -63.95 C14-Si2-C4-H8= -13.2 C14-Si2-C5-H8= 40.54 C14-Si2-C3-H9=-106.57 C14-Si2-C4-H9= 137.78 C14-Si2-C5-H9= 84.65 C14-Si2-C3-H10= 149.6 C14-Si2-H10-C4= -75.35 C14-Si2-H10-C5=-106.12 C14-Si2-H10-H7=-126.91 C14-Si2-H10-H9= -79.08 C14-Si2-C3-H11= 30.47 C14-Si2-H11-C4=-111.85 C14-Si2-H11-H8= -85.35 C14-Si2-H11-H9=-123.54C14-Si2-H10-H11= -4.07 C14-Si2-F12-C1= 129.53 C14-Si2-F12-C3=-125.61C14-Si2-F12-H10=-128. C14-C13-Si2-C1= -59.62 C14-C13-Si2-C3= 54.64 C14-C13-Si2-C4= 16.2 C14-C13-Si2-C5= -26.5 C14-C13-Si2-H10= 80.87C14-C13-Si2-H11= 57.41 C14-C13-F12-C1= -36.32C14-C13-Si2-F12= 177.24 C14-C13-F12-C3= 26.79 C14-C13-F12-H10= 36.89 H15-C13-Si2-C1= -35.41 H15-C13-Si2-C3= 78.85 H15-C13-Si2-C4= 40.41 H15-C13-Si2-C5= -2.29H15-C13-Si2-H10= 105.08 H15-C13-Si2-H11= 81.62 H15-C13-F12-C1= -2.66H15-C13-Si2-F12=-158.55 H15-C13-F12-C3= 60.45H15-C13-F12-H10= 70.54 H15-C14-Si2-C1= 3.37 H15-C14-Si2-C3= 101.76 H15-C14-Si2-C4= 67.68 H15-C14-Si2-C5= 36.45 H15-C14-Si2-H10= 116.04H15-C14-Si2-H11= 113.33H15-C14-Si2-F12=-129.09 H15-C14-C13-Si2= 61.45H15-C14-C13-F12= 64.49 H16-C13-Si2-C1= -60.62 H16-C13-Si2-C3= 53.64 H16-C13-Si2-C4= 15.2 H16-C13-Si2-C5= -27.5 H16-C13-Si2-H10= 79.87H16-C13-Si2-H11= 56.41 H16-C13-F12-C1= -68.33 H16-C13-Si2-F12= 176.24 H16-C13-F12-C3= -5.22H16-C13-F12-H10= 4.87 H16-C14-Si2-C1= 131.02 H16-C14-Si2-C3=-130.59 H16-C14-Si2-C4=-164.66 H16-C14-Si2-C5= 164.11H16-C14-Si2-H10=-116.31H16-C14-Si2-H11=-119.01 H16-C14-Si2-F12= -1.44H16-C14-C13-Si2=-178.69H16-C14-C13-F12=-175.65 H16-H15-C13-Si2=-159.38H16-H15-C13-F12=-175.28H16-C14-H15-C13=-122.72 H17-H11-Si2-C1= 95.06 H17-H11-C3-C1= 12.68 H17-H11-C3-Si2= -32.47 H17-H11-C4-C1= -54.35 H17-H11-C4-Si2= -64.5 H17-H11-C3-C4= 86.16 H17-H11-Si2-C5= 113.18 H17-H11-C3-C5= 64.21 H17-H11-C4-C5= -73.67 H17-H11-C4-H6= -46.32 H17-H11-C3-H7= 97.23 H17-H11-C4-H7=-109.4 H17-H11-H8-C1= -79.53 H17-H11-C3-H8= 68.95 H17-H11-C4-H8= 40.32 H17-H11-H8-C5=-111.1 H17-H11-H8-H6=-115.11 H17-H11-C3-H9= 114.04 H17-H11-C4-H9= 146.64 H17-H11-H9-C5= -57.47 H17-H11-H9-H6= -42.69 H17-H11-H9-H7= -82.64 H17-H11-H8-H9=-175.8 H17-H11-H10-Si2= 1.51 H17-H11-C3-H10=-152.55 H17-H11-H10-C4= 78.17 H17-H11-H10-C5= 58.33 H17-H11-H10-H7= 59.79 H17-H11-H10-H9= 103.55H17-H11-Si2-F12=-137.13 H17-H11-C3-F12= -68.24H17-H11-H10-F12= -18.85 H17-C13-Si2-C1= -83.11 H17-C13-Si2-C3= 31.15 H17-C13-Si2-C4= -7.29 H17-C13-Si2-C5= -49.99 H17-C13-Si2-H10= 57.38H17-C13-Si2-H11= 33.92 C13-H17-H11-C3= 45.56 C13-H17-H11-C4= 86.67 C13-H17-H11-H8= 103.96 C13-H17-H11-H9= 100.91 C13-H17-H11-H10= 21.54 H17-C13-F12-C1= -65.72H17-C13-Si2-F12= 153.75 H17-C13-F12-C3= -2.6 H17-C13-F12-H10= 7.49F12-C13-H17-H11= -11.79 H17-C14-Si2-C1=-103.81 H17-C14-Si2-C3= -5.42 H17-C14-Si2-C4= -39.5 H17-C14-Si2-C5= -70.73H17-C14-Si2-H10= 8.86C14-H17-H11-Si2= 7.47 C14-H17-H11-C3= 30.02 C14-H17-H11-C4= 71.12 C14-H17-H11-H8= 88.41 C14-H17-H11-H9= 85.36C14-H17-H11-H10= 5.99H17-C14-Si2-F12= 123.73 H17-C14-C13-Si2= -58.83C13-C14-H17-H11= 23.91H17-C14-C13-F12= -55.79 H15-H17-H11-Si2= -34.11 H15-H17-H11-C3= -11.57 H15-H17-H11-C4= 29.54 H15-H17-H11-H8= 46.83 H15-H17-H11-H9= 43.78H15-H17-H11-H10= -35.59 H15-H17-C13-Si2= 95.55H15-H17-C13-F12= 114.22H15-C14-H17-H11= -99.17 H17-C14-H15-C13= 123.04H16-H17-H11-Si2= 42.62 H16-H17-H11-C3= 65.16 H16-H17-H11-C4= 106.27 H16-H17-H11-H8= 123.56 H16-H17-H11-H9= 120.51 H16-H17-H11-H10= 41.14H16-H17-C13-Si2= 161.57H16-H17-C13-F12=-179.76 H16-C14-H17-H11= 146.62H17-C14-H16-C13=-122.78H15-H16-H17-H11= -96.65 H15-H16-H17-C13= -75.5 H17-C14-H16-H15= 114.39 H18-Si2-C3-C1=-124.27 H18-Si2-C1-C4= 143.01 H18-Si2-C3-C4=-114.97 H18-Si2-C1-C5= 164.4 H18-Si2-C3-C5=-133.92 H18-Si2-C5-C4= 121.08 H18-Si2-C1-H6= 153.04 H18-Si2-C4-H6= -85.93 H18-Si2-C5-H6= 16.32 H18-Si2-C1-H7=-167.22 H18-Si2-C3-H7=-156.88 H18-Si2-C4-H7=-129.23 H18-Si2-C5-H7=-131.49 H18-Si2-C1-H8= 120.51 H18-Si2-C3-H8= -86.14 H18-Si2-C4-H8= 6.41 H18-Si2-C5-H8= 92.09 H18-Si2-C3-H9=-128.75 H18-Si2-C4-H9= 157.39 H18-Si2-C5-H9= 136.2 H18-Si2-C3-H10= 127.41 H18-Si2-H10-C4=-130.08 H18-Si2-H10-C5=-160.85 H18-Si2-H10-H7= 178.36 H18-Si2-H10-H9=-133.8 H18-Si2-C3-H11= 8.29 H18-Si2-H11-C4=-136.69 H18-Si2-H11-H8=-110.2 H18-Si2-H11-H9=-148.39H18-Si2-H10-H11= -58.8 H18-Si2-F12-C1= 106.26 H18-F12-C3-C1= -69.2 H18-Si2-F12-C3=-148.88 H18-F12-C1-C4= 113.09 H18-F12-C3-C4= -93.42 H18-F12-C1-C5= 146.31 H18-F12-C3-C5= -94.55 H18-F12-C1-H6= 154.62 H18-F12-C1-H7= 167.29 H18-F12-C3-H7=-115.82 H18-F12-C1-H8= 95.1 H18-F12-C3-H8= -60.85 H18-F12-C3-H9=-123.61 H18-Si2-F12-H10=-151.27 H18-F12-H10-C3= -20.79 H18-F12-H10-C4= -57.98 H18-F12-H10-C5= -77.67 H18-F12-H10-H7= -99.8 H18-F12-H10-H9= -72.44 H18-F12-C3-H11= 59.34H18-F12-H10-H11= 10.54 H18-C13-Si2-C1= 64.07 H18-C13-Si2-C3= 178.33 H18-C13-Si2-C4= 139.89 H18-C13-Si2-C5= 97.18 H18-C13-Si2-H10=-155.44H18-C13-Si2-H11=-178.9 H18-C13-F12-C1= 93.84 H18-C13-Si2-F12= -59.07 H18-C13-F12-C3= 156.96H18-C13-F12-H10= 167.05 C14-H18-Si2-C1= -91.38 C14-H18-Si2-C3= 30.59 C14-H18-Si2-C4= -26.9 C14-H18-Si2-C5= -78.72C14-H18-Si2-H10= 74.54C14-H18-Si2-H11= 34.3 C14-H18-F12-C1= -61.66C14-H18-Si2-F12= 157.33 C14-H18-F12-C3= -4.64 C14-H18-F12-H10= 3.03H18-C13-C14-Si2=-122.47 H15-H18-Si2-C1= -65.73 H15-H18-Si2-C3= 56.24 H15-H18-Si2-C4= -1.25 H15-H18-Si2-C5= -53.07 H15-H18-Si2-H10= 100.19H15-H18-Si2-H11= 59.95 H15-H18-F12-C1= -35.27 H15-H18-Si2-F12=-177.02 H15-H18-F12-C3= 21.75H15-H18-F12-H10= 29.42 H15-C14-H18-Si2= 88.39H15-C14-H18-F12= 101.15H18-C13-C14-H15= -61.02 H16-H18-Si2-C1= -98.36 H16-H18-Si2-C3= 23.61 H16-H18-Si2-C4= -33.88 H16-H18-Si2-C5= -85.7 H16-H18-Si2-H10= 67.56H16-H18-Si2-H11= 27.32 H16-H18-F12-C1= -77.17H16-H18-Si2-F12= 150.35 H16-H18-F12-C3= -20.15 H16-H18-F12-H10= -12.48H16-C14-H18-Si2=-163.85H16-C14-H18-F12=-151.09 H18-C13-C14-H16= 58.84H15-H16-H18-Si2= 54.73H15-H16-H18-F12= 75.15 H18-C13-H15-H16= 91.23H18-C14-H16-H15= -98.86H18-Si2-H11-H17= -27.33 H18-C13-H17-H11=-160.67H17-C14-H18-Si2= -38.71H18-C14-H17-H11= 24.86 H17-C14-H18-F12= -25.95H18-C13-C14-H17= 178.7 H17-H15-H18-Si2= -67.46 H18-H15-H17-H11= 74.15H17-H15-H18-F12= -69.2 H18-C13-H17-H15= -34.66 H18-C14-H17-H15= 124.04H17-H16-H18-Si2= -2.95H18-H16-H17-H11= -29.91 H17-H16-H18-F12= 17.47H18-C13-H17-H16= 31.36H18-C14-H17-H16=-121.75 H18-H16-H17-H15= 66.75 H19-Si2-C3-C1=-149.93 H19-Si2-C1-C4= 121.68 H19-Si2-C3-C4=-140.63 H19-Si2-C1-C5= 143.07 H19-Si2-C3-C5=-159.58 H19-Si2-C5-C4= 46.88 H19-Si2-C1-H6= 131.71 H19-Si2-C4-H6=-145.62 H19-Si2-C5-H6= -57.88 H19-Si2-C1-H7= 171.46 H19-Si2-C3-H7= 177.46 H19-Si2-C4-H7= 171.07 H19-Si2-C5-H7= 154.31 H19-Si2-C1-H8= 99.18 H19-Si2-C3-H8=-111.8 H19-Si2-C4-H8= -53.28 H19-Si2-C5-H8= 17.89 H19-Si2-C3-H9=-154.41 H19-Si2-C4-H9= 97.7 H19-Si2-C5-H9= 62. H19-Si2-C3-H10= 101.75 H19-Si2-H10-C4=-126.36 H19-Si2-H10-C5=-157.13 H19-Si2-H10-H7=-177.93 H19-Si2-H10-H9=-130.09 H19-Si2-C3-H11= -17.37 H19-Si2-H11-C4=-159.25 H19-Si2-H11-H8=-132.75 H19-Si2-H11-H9=-170.94 H19-Si2-H10-H11= -55.08 H19-Si2-F12-C1= 147.97 H19-F12-C3-C1=-100.05 H19-Si2-F12-C3=-107.18 H19-F12-C1-C4= 83.4 H19-F12-C3-C4=-124.28 H19-F12-C1-C5= 116.62 H19-F12-C3-C5=-125.4 H19-F12-C1-H6= 124.93 H19-F12-C1-H7= 137.6 H19-F12-C3-H7=-146.67 H19-F12-C1-H8= 65.4 H19-F12-C3-H8= -91.7 H19-F12-C3-H9=-154.46H19-Si2-F12-H10=-109.57 H19-F12-H10-C3= -47.59 H19-F12-H10-C4= -84.78 H19-F12-H10-C5=-104.47 H19-F12-H10-H7=-126.6 H19-F12-H10-H9= -99.24 H19-F12-C3-H11= 28.49 H19-F12-H10-H11= -16.26 H19-C13-Si2-C1= 177.23 H19-C13-Si2-C3= -68.5 H19-C13-Si2-C4=-106.95 H19-C13-Si2-C5=-149.65H19-C13-Si2-H10= -42.27 H19-C13-Si2-H11= -65.74 H19-C13-F12-C1=-160.62H19-C13-Si2-F12= 54.1 H19-C13-F12-C3= -97.51H19-C13-F12-H10= -87.42 C14-H19-Si2-C1= -37.32 C14-H19-Si2-C3= 87.47 C14-H19-Si2-C4= 60.19 C14-H19-Si2-C5= 28.83 C14-H19-Si2-H10= 113.44C14-H19-Si2-H11= 80.78 C14-H19-F12-C1= -0.38 C14-H19-Si2-F12=-162.03 C14-H19-F12-C3= 56.7 C14-H19-F12-H10= 73.55 H19-C13-C14-Si2= 121.69H15-C14-H19-Si2= 41.86H15-C14-H19-F12= 31.39 H19-C13-C14-H15=-176.86 H16-H19-Si2-C1= -31.15 H16-H19-Si2-C3= 93.64 H16-H19-Si2-C4= 66.35 H16-H19-Si2-C5= 35. H16-H19-Si2-H10= 119.61 H16-H19-Si2-H11= 86.94 H16-H19-F12-C1= 13.6 H16-H19-Si2-F12=-155.87 H16-H19-F12-C3= 70.68H16-H19-F12-H10= 87.53H16-C14-H19-Si2= 165.89 H16-C14-H19-F12= 155.43H19-C13-C14-H16= -57. H15-H16-H19-Si2= 5.19 H15-H16-H19-F12= -12.63H19-C13-H15-H16= -28.83H19-C14-H16-H15=-146.3 H17-H19-Si2-C1= -62.86 H17-H19-Si2-C3= 61.93 H17-H19-Si2-C4= 34.65 H17-H19-Si2-C5= 3.29H17-H19-Si2-H10= 87.9 H17-H19-Si2-H11= 55.23 H19-H17-H11-C3= 71. H19-H17-H11-C4= 112.1 H19-H17-H11-H8= 129.39 H19-H17-H11-H9= 126.34H19-H17-H11-H10= 46.97 H17-H19-F12-C1= -26.91 H17-H19-Si2-F12= 172.42 H17-H19-F12-C3= 30.17H17-H19-F12-H10= 47.02 F12-H19-H17-H11= -44.61H19-C13-H17-H11= 78.35H17-C14-H19-Si2= -86.33 H19-C14-H17-H11= 49.02H17-C14-H19-F12= -96.79H19-C13-C14-H17= 62.86 H15-H17-H19-Si2= 69.73H15-H17-H19-F12= 74.21H19-C13-H17-H15=-155.64 H19-C14-H17-H15= 148.2 H17-H16-H19-Si2= -52.48H19-H16-H17-H11= 6.09 H17-H16-H19-F12= -70.29H19-C13-H17-H16= -89.62H19-C14-H17-H16= -97.59 H19-H16-H17-H15= 102.75 H18-H19-Si2-C1= 31.93 H18-H19-Si2-C3= 156.72 H18-H19-Si2-C4= 129.44 H18-H19-Si2-C5= 98.08H18-H19-Si2-H10=-177.31 H18-H19-Si2-H11= 150.03 H18-H19-F12-C1= 56.96H18-H19-Si2-F12= -92.78 H18-H19-F12-C3= 114.05H18-H19-F12-H10= 130.9 H19-C13-H18-Si2=-114.45 H19-C13-H18-F12= -85.73H18-H19-C14-Si2= -72.7 H19-C13-H18-C14= 118.73 H15-H18-H19-Si2= -76.91H15-H18-H19-F12=-112.01H19-C13-H18-H15= 142.52 H18-H19-C14-H15= -30.85H19-C13-H18-H16= 95.43H18-H19-C14-H16= 93.19 H18-H19-H16-H15= -57.31H18-H19-H17-H11=-117.92H18-H19-C14-H17=-159.04 H19-H18-H15-H17= 0.9 H18-H19-H16-H17=-114.97 H20-C1-Si2-C3= 138.33 H20-C1-C4-Si2=-109.87 H20-C1-C4-C3=-102.86 H20-Si2-C3-C4= 25.9 H20-C1-C5-Si2=-123.32 H20-C1-C5-C3=-134.95 H20-C5-C3-Si2= -7.48 H20-C1-C5-C4=-160.54 C4-C5-H20-Si2= -14.54 H20-C5-C4-C3= 35.55 H6-H20-Si2-C3= -18.63 H20-C1-H6-C4=-149.16 C4-H6-H20-Si2= 5.54 H20-H6-C4-C3= 12.68 H20-C1-C5-H6= 76.19 H6-C5-H20-Si2=-152.65 H20-C5-H6-C4= 148.85 H20-C1-H7-C3=-144.1 H7-H20-Si2-C3= 18.84 H20-C1-H7-C4=-179.01 C4-H7-H20-Si2= -43.02 H20-H7-C4-C3= 76.05 H20-C1-C5-H7= -41.64 H7-C5-H20-Si2= 100.71 H20-C5-H7-C3=-102.69 H20-C5-H7-C4=-136.27 H20-C1-H7-H6= 108.63 H6-H7-H20-Si2=-107.51 H20-H7-H6-C4= 103.51 H20-C5-H7-H6= 103.7 H20-C1-C3-H8= 152.56 H20-Si2-C3-H8= 54.73 H20-C1-C4-H8= 148.12 H20-Si2-C4-H8= 97.91 H20-C1-C5-H8= 172.09 H8-C5-H20-Si2= -49.97 H20-C5-H8-C3= 80.78 H20-C5-C4-H8= -83.74 H20-C1-H6-H8=-176.53 H8-H6-H20-Si2= -19.82 H20-H6-H8-C3= 49.06 H20-H6-C4-H8=-107.18 H20-C5-H8-H6=-108.32 H20-H7-C3-H8= -89.69 H20-H7-C4-H8= -54. H20-H7-H6-H8= 97.72 H20-C1-C3-H9= 108.07 H20-Si2-C3-H9= 12.12 H20-C1-C4-H9= 18.18 H20-Si2-C4-H9=-111.11 H20-C1-C5-H9=-154.85 H9-C5-H20-Si2= 11.27 H20-C5-H9-C3= -6.57 H20-C5-C4-H9= 159.42 H20-C1-H6-H9=-140.01 H9-H6-H20-Si2= 20. H20-H6-H9-C3= -15.81 H20-H6-C4-H9= 146.17 H20-C5-H9-H6=-164.23 H20-C1-H7-H9= 176.97 H9-H7-H20-Si2= -47.57 H20-H7-H9-C3= 52.04 H20-H7-C4-H9=-171.38 H20-C5-H9-H7= 88.93 H20-H7-H9-H6= -62.2 H20-C1-H8-H9= -51.12 H20-C5-H8-H9= 153.45 H20-H6-H8-H9= 112.71 H20-H7-H9-H8= -12.14 H20-C1-Si2-H10= 114.02 H20-C1-C3-H10= 20.77 H20-Si2-C3-H10= -91.71 H20-C1-C4-H10= -76.59 H20-Si2-H10-C4= 58.73 H20-C1-C5-H10=-116.32 H10-Si2-H20-C5= -35.13 H20-C5-C3-H10= 98.22 H20-C5-C4-H10= 64.15 H10-Si2-H20-H6= -45.61 H20-H6-C4-H10= 50. H20-C1-H7-H10=-130.53 H10-Si2-H20-H7= -8.14 H20-H7-C3-H10= 126.42 H20-H7-C4-H10= 99.14 H20-C5-H7-H10=-105.87 H20-Si2-H10-H9= 55.01 H20-C5-H9-H10= 19.27 H20-H6-H9-H10= 8.69 H20-H7-H9-H10= 79.67 H20-C1-Si2-H11= 156.23 H20-C1-C3-H11=-143.49 H20-Si2-C3-H11= 149.16 H20-C1-C4-H11=-123.2 H20-Si2-H11-C4= -1.91 H11-Si2-H20-C5= 7.44 H20-C5-C3-H11=-117.82 H20-C5-C4-H11= 21.6 H11-Si2-H20-H6= -3.04 H20-H6-C4-H11= -21.18 H11-Si2-H20-H7= 34.43 H20-H7-C3-H11=-119.25 H20-H7-C4-H11= 78.7 H20-C1-H8-H11=-129.6 H20-Si2-H11-H8= 24.58 H20-C5-H8-H11= 79.21 H20-H6-H8-H11= 49.38 H20-Si2-H11-H9= -13.61 H20-C5-H9-H11= -19.06 H20-H6-H9-H11= -32.19 H20-H7-H9-H11= 49.52H20-Si2-H10-H11= 130.02 H20-C5-H10-H11= -99.54 H20-H7-H10-H11= -66.73 H20-C1-Si2-F12= 24.72 H20-C1-C3-F12= -34.52 H20-Si2-F12-C3= 114.35 H20-F12-C3-C4= -16.26 F12-Si2-H20-C5=-119.01 H20-C5-C3-F12= 23.82 F12-H20-C5-C4= -43.13 F12-Si2-H20-H6=-129.48 H6-H20-F12-C3= 20.34 F12-H20-H6-C4= -21.2 F12-H20-C5-H6= 178.76 F12-Si2-H20-H7= -92.02 H20-H7-C3-F12= 48.21 F12-H20-H7-C4= -76.77 F12-H20-C5-H7= 72.12 F12-H20-H7-H6=-141.26 H20-F12-C3-H8= 16.31 F12-H20-C5-H8= -78.56 F12-H20-H6-H8= -46.56 H20-F12-C3-H9= -46.45 F12-H20-C5-H9= -17.33 F12-H20-H6-H9= -6.74 F12-H20-H7-H9= -81.32 H20-C1-F12-H10= 140.75H20-Si2-F12-H10= 111.97 H20-F12-H10-C3= 55.89 H20-F12-H10-C4= 18.7 H20-C5-H10-F12= 1.37 H10-F12-H20-H6= 1.81 H20-H7-H10-F12= 29.21 H20-F12-H10-H9= 4.24 H20-F12-C3-H11= 136.5 H20-F12-H10-H11= 87.22 H20-C1-Si2-C13= -96.19 C13-Si2-H20-C5= 133.89 C13-Si2-H20-H6= 123.42 C13-Si2-H20-H7= 160.88 H20-C1-F12-C13=-124.17 H20-Si2-C13-F12= 96.91 C13-F12-H20-C5= 90. C13-F12-H20-H6= 90.53 C13-F12-H20-H7= 115.72 H20-C1-Si2-C14=-121.13 C14-Si2-H20-C5= 102.83 C14-Si2-H20-H6= 92.35 C14-Si2-H20-H7= 129.82H20-Si2-C13-C14= -85.84 H20-F12-C13-C14= -54.05H20-Si2-C13-H15= -61.63H20-F12-C13-H15= -20.4 H20-Si2-C14-H15= -17.98H20-Si2-C13-H16= -86.84H20-F12-C13-H16= -86.07 H20-Si2-C14-H16= 109.68H20-Si2-H11-H17= 107.45H20-Si2-C13-H17=-109.33 H20-F12-C13-H17= -83.45H20-Si2-C14-H17=-125.16 H20-C1-Si2-H18= -72.91 H18-Si2-H20-C5= 149.13 H18-Si2-H20-H6= 138.66 H18-Si2-H20-H7= 176.13 H20-C1-F12-H18=-101.55H20-Si2-H18-F12= 88.97 H18-F12-H20-C5= 111.38 H18-F12-H20-H6= 111.9 H18-F12-H20-H7= 137.1 H20-Si2-C13-H18= 37.84 H20-F12-C13-H18= 76.11H20-Si2-H18-C14=-113.7 H20-F12-H18-C14= -83.13 H20-Si2-H18-H15= -88.05H20-F12-H18-H15= -56.74H20-Si2-H18-H16=-120.68 H20-F12-H18-H16= -98.64 H20-C1-Si2-H19= -94.24 H19-Si2-H20-C5= 152.12 H19-Si2-H20-H6= 141.65 H19-Si2-H20-H7= 179.11 H20-C1-F12-H19=-131.25 H20-Si2-H19-F12= 88.32 H19-F12-H20-C5= 89.38 H19-F12-H20-H6= 89.9 H19-F12-H20-H7= 115.1 H20-Si2-C13-H19= 151.01H20-F12-C13-H19=-178.36 H20-Si2-H19-C14= -73.71H20-F12-H19-C14= -16.74H20-Si2-H19-H16= -67.54 H20-F12-H19-H16= -2.77H20-Si2-H19-H17= -99.25H20-F12-H19-H17= -43.27 H20-Si2-H19-H18= -4.46H20-F12-H19-H18= 40.6 H21-C1-Si2-C3=-101.93 H21-C1-C4-Si2= 107.96 H21-C1-C4-C3= 114.97 H21-Si2-C3-C4= -15.08 H21-C1-C5-Si2= 117.44 H21-C1-C5-C3= 105.81 C5-H21-Si2-C3= 41.26 H21-C1-C5-C4= 80.22 C4-C5-H21-Si2= -63.34 H21-C5-C4-C3= 75.93 H6-H21-Si2-C3= 39.09 H21-C1-H6-C4= 103.63 C4-H6-H21-Si2= -36.31 H21-H6-C4-C3= 50.61 H21-C1-C5-H6= -43.05 H6-C5-H21-Si2=-175.16 H21-C5-H6-C4= 103.16 H21-C1-H7-C3= 100.19 H21-Si2-C3-H7= -56.99 H21-C1-H7-C4= 65.28 H21-Si2-C4-H7= -77.56 H21-C4-H7-C3= -90.73 H21-C1-C5-H7=-160.88 H7-C5-H21-Si2= 70.18 H21-C5-H7-C3= -97.79 H21-C5-H7-C4=-131.38 H21-C1-H7-H6= -7.08 H7-H6-H21-Si2= 28.12 H21-H6-H7-C3= -59.65 H21-H6-H7-C4= -75.72 H21-C5-H7-H6= 108.59 H8-H21-C1-Si2= 75.22 H21-C1-C3-H8= -43.86 H21-Si2-C3-H8= 13.75 H21-C1-C4-H8= 5.95 H21-Si2-C4-H8= 58.09 H21-H8-C4-C3= -87.6 H21-C1-C5-H8= 52.85 H8-C5-H21-Si2= -82.83 H21-C5-H8-C3= 98.75 H21-C5-C4-H8= -43.37 H21-C1-H6-H8= 76.27 H8-H6-H21-Si2= -62.59 H21-H6-H8-C3= 77.89 H21-H6-C4-H8= -69.24 H21-C5-H8-H6= -90.35 H8-H21-C1-H7= -51.13 H21-H8-C3-H7= 62.12 H21-H8-C4-H7= 38.97 H21-C1-C3-H9= -88.35 H21-Si2-C3-H9= -28.86 H21-C1-C4-H9=-123.99 H21-Si2-C4-H9=-150.93 H21-C4-H9-C3=-154.73 H21-C1-C5-H9= 85.91 H9-C5-H21-Si2= -74.84 H21-C5-H9-C3= 60.72 H21-C5-C4-H9=-160.2 H21-C1-H6-H9= 112.79 H9-H6-H21-Si2= -38.08 H21-H6-H9-C3= 24.72 H21-H6-C4-H9=-175.89 H21-C5-H9-H6= -96.94 H21-C1-H7-H9= 61.26 H21-C4-H9-H7= -54.77 H21-C5-H9-H7= 156.22 H21-H6-H7-H9=-102.98 H9-H8-H21-C1= 23.99 H9-H8-H21-Si2= 70.48 H21-H8-H9-C3= -70.83 H21-H8-C4-H9= 151.37 H21-C5-H8-H9= 171.42 H21-H6-H8-H9= 141.54 H21-H8-H9-H7= 1.57 H21-C1-Si2-H10=-126.23 H21-C1-C3-H10=-175.64 H21-Si2-C3-H10=-132.7 H21-C1-C4-H10= 141.24 H21-Si2-H10-C4= 13.91 H21-C4-C3-H10= 128.66 H21-C1-C5-H10= 124.44 H10-Si2-H21-C5= 20.96 H21-C5-C3-H10= 144.38 H21-C5-C4-H10= 104.52 H10-Si2-H21-H6= 18.78 H21-H6-C4-H10= 87.93 H21-C1-H7-H10= 113.76 H21-Si2-H10-H7= -37.65 H21-C4-H10-H7= 67.91 H21-C5-H7-H10=-100.98 H21-H6-H7-H10= -69.39 H10-Si2-H21-H8= -31.24 H21-H8-C3-H10= 118.99 H21-H8-C4-H10=-102.09 H21-Si2-H10-H9= 10.19 H21-C4-H10-H9= 160.56 H21-C5-H9-H10= 86.56 H21-H6-H9-H10= 49.22 H21-H8-H9-H10= -69.95 H21-C1-Si2-H11= -84.02 H21-C1-C3-H11= 20.09 H21-Si2-C3-H11= 108.18 H21-C1-C4-H11= 94.62 H21-Si2-H11-C4= -39.83 H21-C4-C3-H11=-112.29 H11-Si2-H21-C5= 63.97 H21-C5-C3-H11= -71.65 H21-C5-C4-H11= 61.98 H11-Si2-H21-H6= 61.8 H21-H6-C4-H11= 16.75 H11-H8-H21-C1= -58.5 H21-Si2-H11-H8= -13.33 H21-H8-C3-H11=-127.12 H21-H8-C4-H11=-104.12 H21-C5-H8-H11= 97.18 H21-H6-H8-H11= 78.21 H21-Si2-H11-H9= -51.52 H21-C4-H11-H9=-178.92 H21-C5-H9-H11= 48.22 H21-H6-H9-H11= 8.34 H21-H8-H11-H9= 115.18 H21-Si2-H10-H11= 85.2 H21-C4-H10-H11= -89.12 H21-C5-H10-H11= -50.46 H21-H8-H11-H10= 77.15 H21-C1-Si2-F12= 144.47 H21-C1-C3-F12= 129.06 H21-Si2-F12-C3= 122.9 H21-C4-C3-F12= 43.25 F12-Si2-H21-C5= -85.11 H21-C5-C3-F12= 69.98 F12-Si2-H21-H6= -87.29 F12-C1-H21-H8= 100.63 F12-Si2-H21-H8=-137.31 H21-H8-C3-F12= 6.58 H21-C1-F12-H10=-111.33 H21-Si2-F12-H10= 120.52 H21-C4-H10-F12= 8.24 H21-C5-H10-F12= 50.45 H21-C1-Si2-C13= 23.56 C13-Si2-H21-C5= 160.34 C13-Si2-H21-H6= 158.17 C13-Si2-H21-H8= 108.14 H21-C1-F12-C13= -16.26H21-Si2-C13-F12= 132.7 H21-C1-Si2-C14= -1.38 C14-Si2-H21-C5= 138.09 C14-Si2-H21-H6= 135.91 C14-Si2-H21-H8= 85.89H21-Si2-C13-C14= -50.06 H15-H21-C1-Si2= 0.27 H15-H21-C1-C3= -44.69 H15-H21-Si2-C3= -97.97 H15-H21-C1-C4= -77.28 H15-H21-Si2-C4=-106.9 H15-H21-C4-C3= 57.02 H15-H21-C1-C5=-112.99 H15-H21-C5-Si2= 51.4 H15-H21-C5-C3= 22.39 H15-H21-C5-C4= -11.94 H15-H21-C1-H6=-131.27 H15-H21-H6-C4= 37.73 H15-H21-C5-H6=-123.76 H15-H21-C1-H7=-126.07 H15-H21-C4-H7= 154.65 H15-H21-C5-H7= 121.58 H15-H21-H6-H7= 102.16 H15-H21-H8-C1= 122.18 H15-H21-H8-C3= 85.03 H15-H21-H8-C4= 127.48 H15-H21-C5-H8= -31.43 H15-H21-H6-H8= 11.45 H15-H21-C4-H9=-146.36 H15-H21-C5-H9= -23.44 H15-H21-H6-H9= 35.96 H15-H21-H8-H9= 146.17H15-H21-Si2-H10=-118.28 H15-H21-C4-H10= 79.88 H15-H21-C5-H10= 35.15H15-H21-Si2-H11= -75.27 H15-H21-C4-H11= 31.37 H15-H21-H8-H11= 63.68 H15-H21-C1-F12= 25.69H15-H21-Si2-F12= 135.65 C13-H15-H21-C1= -18.33H21-Si2-C13-H15= -25.85 C13-H15-H21-C4= -74.28 C13-H15-H21-C5= -68.11 C13-H15-H21-H6=-101.06 C13-H15-H21-H8= -91.6 H21-H15-C13-F12= 7.84 C14-H15-H21-C1= 3.16C14-H15-H21-Si2= 3.36 C14-H15-H21-C4= -52.78 C14-H15-H21-C5= -46.61 C14-H15-H21-H6= -79.57 C14-H15-H21-H8= -70.1 H21-H15-C14-C13= -33.8 H21-Si2-C13-H16= -51.06 H21-Si2-C14-H16= 130.43 H16-H15-H21-C1= -23.8 H16-H15-H21-Si2= -23.6 H16-H15-H21-C4= -79.75 H16-H15-H21-C5= -73.58 H16-H15-H21-H6=-106.53 H16-H15-H21-H8= -97.07H21-H15-H16-C13= 5.91H21-H15-C14-H16=-156.52 H21-Si2-H11-H17= 69.53 H21-C4-H11-H17= -32.28 H21-H8-H11-H17= -60.62 H21-Si2-C13-H17= -73.55H21-Si2-C14-H17=-104.4 H17-H15-H21-C1= 42.66 H17-H15-H21-Si2= 42.86 H17-H15-H21-C4= -13.28 H17-H15-H21-C5= -7.11 H17-H15-H21-H6= -40.07 H17-H15-H21-H8= -30.6 H21-H15-H17-H11= -6.14 H21-H15-H17-C13= -70.76H21-H15-C14-H17= 89.24H21-H15-H16-H17= 81.36 H21-C1-Si2-H18= 46.84 H18-Si2-H21-C5=-175.54 H18-Si2-H21-H6=-177.71 H18-Si2-H21-H8= 132.26 H21-C1-F12-H18= 6.36H21-Si2-H18-F12= 128.91 H21-Si2-C13-H18= 73.63H21-Si2-H18-C14= -73.76 H18-H15-H21-C1= -43.98 H21-Si2-H18-H15= -48.11 H18-H15-H21-C4= -99.92 H18-H15-H21-C5= -93.76 H18-H15-H21-H6=-126.71 H18-H15-H21-H8=-117.24H21-H15-H18-F12= 41.99 H21-H15-C13-H18= -85.65H21-H15-C14-H18= -58.38H21-Si2-H18-H16= -80.74 H21-H15-H16-H18= -21.33 H21-C1-Si2-H19= 25.51 H19-Si2-H21-C5= 156.99 H19-Si2-H21-H6= 154.82 H19-Si2-H21-H8= 104.8 H21-C1-F12-H19= -23.34 H21-Si2-H19-F12= 136.58H21-Si2-C13-H19=-173.2 H21-Si2-H19-C14= -25.45 H19-Si2-H21-H15= 17.75H21-H15-C13-H19= 154.3 H21-H15-C14-H19= -36.11 H21-Si2-H19-H16= -19.28H21-H15-H16-H19= 14.09H21-Si2-H19-H17= -50.99 H21-H15-H17-H19= -80.9 H21-Si2-H19-H18= 43.8 H21-H15-H18-H19= 112.09 H21-C1-H20-Si2=-121.52 H20-H21-Si2-C3= 113.28 H20-H21-Si2-C4= 104.35 H20-H21-C4-C3= -77.12 H21-C1-H20-C5= 121.15 H20-H21-C5-Si2= -76.87 H20-H21-C5-C3=-105.88 H20-H21-C5-C4=-140.21 H21-C1-H20-H6= 93.76 H20-H21-H6-C4=-105.02 H20-H21-C5-H6= 107.97 H21-C1-H20-H7= 139.59 H7-H20-H21-Si2= -74.03 H21-H20-H7-C3= 55.4 H21-H20-H7-C4= 23.74 H20-H21-C5-H7= -6.7 H21-H20-H7-H6= -40.75 H20-C1-H21-H8=-160.89 H20-H21-H8-C3= -49.45 H20-H21-H8-C4= -7. H20-H21-C5-H8=-159.7 H20-H21-H6-H8=-131.3 H8-H21-H20-H7= -14.61 H20-H21-C4-H9= 79.51 H20-H21-C5-H9=-151.71 H20-H21-H6-H9=-106.79 H21-H20-H7-H9= 19.2 H20-H21-H8-H9= 11.68H20-H21-Si2-H10= 92.97 H20-H21-C4-H10= -54.25 H20-H21-C5-H10= -93.12 H21-H20-H7-H10= 73.38H20-H21-Si2-H11= 135.98 H20-H21-C4-H11=-102.76 H20-H21-H8-H11= -70.81 H21-C1-H20-F12=-134.41 H20-H21-Si2-F12= -13.1 H21-H20-F12-C3= -44.66 F12-H20-H21-C4= 62.45 F12-H20-H21-C5= 81.77 F12-H20-H21-H6= 107.52 F12-H20-H21-H8= 65.06 H21-H20-F12-H10= -63.18H20-H21-Si2-C13=-127.65H21-H20-F12-C13= 25.53 H20-H21-Si2-C14=-149.9 H20-C1-H21-H15= 124.17 H15-H21-H20-H7=-117.49 H15-H21-H20-F12= -37.83H20-H21-H15-C13= 24.4 H20-H21-H15-C14= 45.89 H20-H21-H15-H16= 18.93H20-H21-H15-H17= 85.39H20-H21-Si2-H18=-103.53 H21-H20-F12-H18= 46.9 H20-H21-H15-H18= -1.25H20-H21-Si2-H19=-131. H21-H20-F12-H19= 24.9 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 Si 1.886786 0.000000 3 C 2.812557 1.889909 0.000000 4 C 2.512041 2.713430 1.542525 0.000000 5 C 1.540227 2.698566 2.521090 1.543548 0.000000 6 H 2.190436 3.681148 3.475761 2.188916 1.088099 7 H 2.155795 3.059558 2.838265 2.152748 1.084107 8 H 2.828597 3.127908 2.159965 1.083584 2.149595 9 H 3.465700 3.675191 2.187729 1.085126 2.186676 10 H 3.432994 2.462106 1.081229 2.172119 2.969891 11 H 3.665231 2.539629 1.080850 2.192337 3.445809 12 F 2.883660 1.626907 2.880104 3.871822 3.618270 13 C 3.218363 1.880037 3.216784 4.121946 4.307862 14 C 3.751580 2.891011 3.694003 4.280187 4.683300 15 H 3.411012 3.113163 3.971278 4.193582 4.388307 16 H 4.740197 3.839802 4.677788 5.321789 5.734607 17 H 4.018404 3.084959 3.313586 3.901178 4.630209 18 H 3.434700 2.429730 4.085438 4.876614 4.764929 19 H 4.080664 2.422740 3.466126 4.655364 5.027505 20 H 1.080503 2.525772 3.697762 3.451691 2.195968 21 H 1.081694 2.477782 3.383014 2.922390 2.164295 6 7 8 9 10 6 H 0.000000 7 H 1.740914 0.000000 8 H 2.449427 3.029616 0.000000 9 H 2.579374 2.454233 1.735136 0.000000 10 H 3.960342 2.886844 3.028567 2.416218 0.000000 11 H 4.291437 3.873603 2.401011 2.679314 1.732706 12 F 4.648700 3.494384 4.547280 4.628906 2.836910 13 C 5.128393 4.866012 4.116392 5.130415 3.930294 14 C 5.295835 5.482834 3.884566 5.271724 4.629774 15 H 4.821976 5.292895 3.671646 5.215933 4.981067 16 H 6.320449 6.530207 4.878588 6.292216 5.571508 17 H 5.239231 5.448060 3.412558 4.781878 4.274163 18 H 5.526293 5.272381 4.899339 5.919672 4.731774 19 H 5.935192 5.466549 4.734172 5.566276 3.994094 20 H 2.666313 2.420696 3.863155 4.299521 4.129183 21 H 2.427617 3.029856 2.827965 3.917541 4.201023 11 12 13 14 15 11 H 0.000000 12 F 3.591410 0.000000 13 C 3.277077 2.804404 0.000000 14 C 3.470452 4.186152 1.513511 0.000000 15 H 3.912145 4.528543 2.125895 1.031977 0.000000 16 H 4.345066 4.968744 2.167411 1.059965 1.672848 17 H 2.840199 4.478307 2.124552 1.031826 1.656108 18 H 4.286659 2.986788 1.065934 2.124312 2.468788 19 H 3.339549 2.931918 1.066549 2.122278 2.988078 20 H 4.618509 2.979175 3.785508 4.506201 4.141515 21 H 4.025247 3.718604 3.234331 3.365837 2.762974 16 17 18 19 20 16 H 0.000000 17 H 1.673198 0.000000 18 H 2.493069 2.988925 0.000000 19 H 2.475730 2.479834 1.696524 0.000000 20 H 5.415120 4.924409 3.726381 4.625503 0.000000 21 H 4.293325 3.701846 3.391998 4.233888 1.733954 21 21 H 0.000000 Interatomic angles: C1-Si2-C3= 96.269 Si2-C1-C4= 74.6608 C1-C4-C3= 84.229 Si2-C3-C4=104.0106 Si2-C1-C5=103.4308 C1-C5-C3= 83.956 Si2-C3-C5= 73.8825 C1-C5-C4=109.0955 Si2-C5-C4= 73.9583 C3-C4-C5=109.5563 Si2-C1-H6=128.9203 C3-C1-H6= 87.0804 C1-H6-C4= 70.0047 Si2-C4-H6= 96.7528 C3-C4-H6=136.6454 C1-C5-H6=111.7445 Si2-C5-H6=149.9766 C3-C5-H6=145.8626 C4-C5-H6=111.3855 Si2-C1-H7= 98.1515 C3-C1-H7= 68.2063 Si2-C3-H7= 77.8028 C1-H7-C4= 71.3289 Si2-C4-H7= 76.9592 C3-C4-H7= 99.0272 C1-C5-H7=109.2291 Si2-C5-H7= 98.8814 C3-C5-H7= 95.5069 C4-C5-H7=108.763 C1-H7-H6= 67.4359 C3-H7-H6= 95.775 C4-H7-H6= 67.4557 H6-C5-H7=106.5374 Si2-C1-H8= 80.4161 C1-C3-H8= 67.8805 Si2-C3-H8=100.9198 C1-C4-H8= 95.4436 Si2-C4-H8=102.2425 C3-C4-H8=109.4277 C1-C5-H8= 98.7551 Si2-C5-H8= 79.475 C3-H8-C5= 71.6054 C5-C4-H8=108.5477 C1-H6-H8= 74.8924 C3-H8-H6= 97.6891 H6-C4-H8= 90.4129 H6-C5-H8= 92.3887 H7-C1-H8= 73.4703 H7-C3-H8= 73.206 H7-C4-H8=136.25 H7-C5-H8=136.5306 H7-H6-H8= 90.995 C1-C3-H9= 86.8065 Si2-C3-H9=128.5124 C1-C4-H9=146.0661 Si2-C4-H9=147.5044 C3-C4-H9=111.5433 C1-C5-H9=136.1445 Si2-C5-H9= 97.0242 C3-H9-C5= 70.3853 C5-C4-H9=111.3857 C1-H6-H9= 92.8401 C3-H9-H6= 93.2589 H6-C4-H9= 98.2824 H6-C5-H9= 98.3087 C1-H7-H9= 97.2771 C3-H9-H7= 75.1415 H7-C4-H9= 92.5939 H7-C5-H9= 90.8027 H6-H7-H9= 73.6824 C1-H8-H9= 95.8437 C3-H8-H9= 67.3218 H8-C4-H9=106.275 C5-H8-H9= 67.5398 H6-H8-H9= 73.9 H7-H9-H8= 90.9729 C1-Si2-H10=103.4657 C1-C3-H10=116.4171 Si2-C3-H10=108.8607 C1-C4-H10= 93.9776 Si2-H10-C4= 71.3673 C4-C3-H10=110.5274 C1-C5-H10= 93.7158 C5-Si2-H10= 70.0959 C5-C3-H10=103.7445 C5-C4-H10=104.8593 H6-C4-H10=130.4932 H6-C5-H10=151.5044 C1-H7-H10= 84.4866 Si2-H10-H7= 69.2563 H7-C3-H10= 81.6534 H7-C4-H10= 83.7473 C5-H7-H10= 83.6812 H6-H7-H10=115.4519 H8-C3-H10=135.6092 H8-C4-H10=134.1688 H8-C5-H10= 70.4681 Si2-H10-H9= 97.7622 H9-C3-H10= 88.5816 H9-C4-H10= 89.3012 C5-H9-H10= 80.1955 H6-H9-H10=104.8427 H7-H9-H10= 72.6967 H8-H9-H10= 92.2105 C1-Si2-H11=110.9349 C1-C3-H11=135.7521 Si2-C3-H11=114.7396 C1-C4-H11=102.1446 Si2-H11-C4= 69.5349 C4-C3-H11=112.1781 C5-Si2-H11= 82.2077 C5-C3-H11=142.9481 C5-C4-H11=133.8038 H6-C4-H11=156.7572 H7-C3-H11=160.4233 H7-C4-H11=126.1199 C1-H8-H11= 88.5999 Si2-H11-H8= 78.5029 H8-C3-H11= 89.1553 H8-C4-H11= 87.3986 C5-H8-H11= 98.2881 H6-H8-H11=124.4392 Si2-H11-H9= 89.4888 H9-C3-H11=105.004 H9-C4-H11=104.5447 C5-H9-H11= 89.5762 H6-H9-H11=109.3712 H7-H9-H11= 97.8791 H9-H8-H11= 78.9511 Si2-H10-H11= 72.1558 H10-C3-H11=106.5294 C4-H10-H11= 67.224 C5-H10-H11= 90.2843 H7-H10-H11=111.5132 H8-H11-H10= 92.7906 H9-H10-H11= 78.5537 C1-Si2-F12=110.089 C1-C3-F12= 60.8559 C3-Si2-F12=109.7344 C4-C1-F12= 91.4443 C4-Si2-F12=124.348 C4-C3-F12=119.0661 C5-C1-F12=105.7023 C5-Si2-F12=111.1126 C5-C3-F12= 83.8371 H6-C1-F12=132.268 H7-C1-F12= 86.5314 H7-C3-F12= 75.3314 H8-C1-F12=105.5063 H8-C3-F12=128.3359 H9-C3-F12=131.4722 C1-F12-H10= 73.751 H10-Si2-F12= 85.2691 C3-H10-F12= 81.355 C4-H10-F12=100.4004 C5-H10-F12= 77.0493 H7-H10-F12= 75.2465 H9-H10-F12=123.3698 H11-Si2-F12=117.3908 H11-C3-F12=123.4854 H11-H10-F12=100.834 C1-Si2-C13=117.3863 C3-Si2-C13=117.1382 C4-Si2-C13=126.6707 C5-Si2-C13=139.7195 H10-Si2-C13=129.1966 H11-Si2-C13= 94.5346 C1-F12-C13= 68.9009 F12-Si2-C13=105.9723 C3-F12-C13= 68.9129 H10-F12-C13= 88.3235 C1-Si2-C14=101.4006 C3-Si2-C14= 99.0346 C4-Si2-C14= 99.5367 C5-Si2-C14=113.786 H10-Si2-C14=119.5221 H11-Si2-C14= 79.152 F12-Si2-C14=133.8695 Si2-C13-C14=116.426 F12-C13-C14=150.2274 Si2-C13-H15=101.8232 F12-C13-H15=132.945 Si2-C14-H15= 92.5825 C13-C14-H15=111.8721 Si2-C13-H16=143.0384 F12-C13-H16=175.939 Si2-C14-H16=149.1682 C13-C14-H16=113.5784 C13-H15-H16= 68.3839 H15-C14-H16=106.1881 Si2-H11-H17= 69.7231 C3-H11-H17=106.511 C4-H11-H17=100.859 H8-H11-H17= 80.7768 H9-H11-H17=120.0483 H10-H11-H17=137.0098 Si2-C13-H17=100.5943 H11-H17-C13= 81.2243 F12-C13-H17=130.1083 Si2-C14-H17= 90.9062 H11-H17-C14=119.7976 C13-C14-H17=111.7689 H11-H17-H15=118.5461 C13-H17-H15= 67.1112 H15-C14-H17=106.7303 H11-H17-H16=147.47 C13-H17-H16= 68.4136 H16-C14-H17=106.2309 H16-H15-H17= 60.3444 C1-Si2-H18=104.745 C3-Si2-H18=141.7818 C4-Si2-H18=142.8876 C5-Si2-H18=136.541 H10-Si2-H18=150.6048 H11-Si2-H18=119.2072 C1-F12-H18= 71.5932 F12-Si2-H18= 92.686 C3-F12-H18= 88.251 H10-F12-H18=108.6552 Si2-C13-H18=107.9143 F12-C13-H18= 89.2334 Si2-H18-C14= 78.4985 F12-H18-C14=108.8038 C14-C13-H18=109.6641 Si2-H18-H15= 78.9144 F12-H18-H15=111.8634 H15-C13-H18= 95.562 H15-C14-H18= 96.7749 Si2-H18-H16=102.5142 F12-H18-H16=129.8965 H16-C13-H18= 94.7361 H16-C14-H18= 97.3891 H16-H15-H18= 71.0821 Si2-H18-H17= 68.5126 H11-H17-H18= 94.6454 F12-H18-H17= 97.08 H17-C13-H18=136.4691 H17-C14-H18=139.9612 H17-H15-H18= 90.6731 H17-H16-H18= 89.4416 C1-Si2-H19=142.1825 C3-Si2-H19=106.3156 C4-Si2-H19=129.936 C5-Si2-H19=158.002 H10-Si2-H19=109.6979 H11-Si2-H19= 84.5592 C1-F12-H19= 89.1196 F12-Si2-H19= 90.5789 C3-F12-H19= 73.2149 H10-F12-H19= 87.6179 Si2-C13-H19=107.3754 F12-C13-H19= 86.1078 Si2-H19-C14= 78.6956 F12-H19-C14=110.822 C14-C13-H19=109.4649 Si2-H19-H15= 69.348 F12-H19-H15= 99.802 H15-C13-H19=136.1755 H15-C14-H19=140.083 Si2-H19-H16=103.2287 F12-H19-H16=133.337 H16-C13-H19= 93.6465 H16-C14-H19= 96.4018 H15-H16-H19= 90.0066 Si2-H19-H17= 77.9805 H11-H17-H19= 77.4381 F12-H19-H17=111.4157 H17-C13-H19= 96.3131 H17-C14-H19= 97.6213 H15-H17-H19= 90.2535 H17-H16-H19= 70.3992 Si2-H19-H18= 69.7572 F12-H19-H18= 75.1272 H18-C13-H19=105.417 C14-H19-H18= 66.5159 H15-H18-H19= 89.6956 H16-H19-H18= 70.587 H17-H19-H18= 89.3592 Si2-C1-H20=113.9026 C3-C1-H20=139.1206 C3-Si2-H20=112.947 C4-C1-H20=144.8079 C4-Si2-H20= 82.3358 C5-C1-H20=112.6631 Si2-H20-C5= 69.3086 C3-C5-H20=103.024 C4-C5-H20=134.0018 H6-C1-H20=103.9823 Si2-H20-H6= 90.2642 C4-H6-H20= 90.0667 H6-C5-H20=103.3446 H7-C1-H20= 90.5514 Si2-H20-H7= 76.3854 C3-H7-H20= 88.9906 C4-H7-H20= 97.8311 H7-C5-H20= 88.3416 H6-H7-H20= 77.7987 H8-C1-H20=160.3186 H8-C5-H20=125.4894 H8-H6-H20= 97.9875 H9-C5-H20=157.6462 H9-H6-H20=110.0845 H9-H7-H20=123.7594 H10-Si2-H20=111.7494 H10-C5-H20=105.1442 H10-H7-H20=101.7933 H11-Si2-H20=131.5036 F12-C1-H20= 84.4055 F12-Si2-H20= 88.9481 C3-F12-H20= 78.2418 C5-H20-F12= 87.3459 H6-H20-F12=110.739 H7-H20-F12= 79.9195 H10-F12-H20= 90.4292 C13-Si2-H20=117.7093 C13-F12-H20= 81.7071 C14-Si2-H20=112.4136 H18-Si2-H20= 97.5035 H18-F12-H20= 77.3066 H19-Si2-H20=138.3584 H19-F12-H20=102.9795 Si2-C1-H21=110.1989 C3-C1-H21=112.8648 C3-Si2-H21=100.6673 C4-C1-H21=101.2471 C4-Si2-H21= 68.3462 C3-C4-H21= 93.3385 C5-C1-H21=110.0396 Si2-H21-C5= 70.7201 C3-C5-H21= 92.1254 C4-C5-H21=102.742 H6-C1-H21= 89.0961 Si2-H21-H6= 97.2496 C4-H6-H21= 78.3597 H6-C5-H21= 90.3064 H7-C1-H21=136.1353 H7-C4-H21= 71.4893 H7-C5-H21=135.0407 H7-H6-H21= 91.7351 C1-H21-H8= 79.0084 Si2-H21-H8= 71.9038 C3-H8-H21= 84.2778 C4-H8-H21= 84.0888 H8-C5-H21= 81.9218 H8-H6-H21= 70.8787 H9-C4-H21=152.5697 H9-C5-H21=128.4162 H9-H6-H21=102.9224 H9-H8-H21=116.2403 H10-Si2-H21=116.5163 H10-C4-H21=110.2307 H10-C5-H21=108.8061 H11-Si2-H21=106.6856 H11-C4-H21=102.8782 H11-H8-H21=100.3525 F12-C1-H21=134.1131 F12-Si2-H21=128.7084 C13-Si2-H21= 94.8454 C14-Si2-H21= 77.2227 C1-H21-H15=118.2684 Si2-H21-H15= 72.6563 C4-H21-H15= 95.0152 C5-H21-H15=125.4644 H6-H21-H15=136.4584 H8-H21-H15= 82.0905 C13-H15-H21= 81.7162 C14-H15-H21=117.4622 H16-H15-H21=149.933 H17-H15-H21=111.3176 H18-Si2-H21= 87.4422 H18-H15-H21= 80.6207 H19-Si2-H21=119.5257 H19-H15-H21= 94.7355 H20-C1-H21=106.6317 Si2-H21-H20= 71.2187 C4-H21-H20= 92.0764 C5-H21-H20= 67.5311 H6-H21-H20= 77.7192 H7-H20-H21= 92.1413 H8-H21-H20=113.5599 F12-H20-H21=100.8565 H15-H21-H20=132.8105 Dihedral angles: C4-C3-Si2-C1= 8.99 C5-C1-Si2-C3= 15.48 C4-C5-C1-Si2= -36.56 C3-C4-C5-C1= 46.85 C5-C4-C3-Si2= -31.88 H6-C1-Si2-C3= 3.87 C4-H6-C1-Si2= -11.1 C3-C4-H6-C1= 23.12 H6-C4-C3-Si2= -25.6 H6-C5-C1-Si2=-160.17 H6-C5-C3-C1= 120.51 H6-C5-C3-Si2= 132.17 H6-C5-C4-C1= 123.82 H6-C5-C4-Si2= 148.75 H6-C5-C4-C3= 170.67 H7-C1-Si2-C3= 43.85 C4-H7-C1-Si2= -64.4 C3-C4-H7-C1= 76.17 H7-C4-C3-Si2= -59.24 H7-C5-C1-Si2= 82.21 H7-C5-C3-C1=-108.82 H7-C5-C3-Si2= -97.15 H7-C5-C4-C1=-119.06 H7-C5-C4-Si2= -94.13 H7-C5-C4-C3= -72.2 H6-H7-C1-Si2=-137.07 H6-H7-C1-C3=-107.17 H6-H7-C3-Si2= 92.73 H6-H7-C4-C1= 72.65 H6-H7-C4-Si2= 112.23 H6-H7-C4-C3= 148.82 H7-C5-H6-C1= 119.23 H7-C5-H6-C4=-118.46 H8-C3-Si2-C1= 37.75 H8-C4-C1-Si2=-102.25 H8-C4-C3-C1= 93.75 H8-C4-C3-Si2= 87.02 H8-C5-C1-Si2= -64.04 C3-H8-C5-C1= 76.03 C5-H8-C3-Si2= -60.69 H8-C4-C5-C1= -72.59 H8-C4-C5-Si2= -97.52 H8-C4-C5-C3=-119.44 H8-H6-C1-Si2= -38.19 C3-H8-H6-C1= 49.82 H6-H8-C3-Si2= -64.47 H8-C4-H6-C1= -96.36 H8-C5-H6-C1=-100.41 H6-C5-H8-C3=-171.53 H8-C4-C5-H6= 51.24 H8-C3-C1-H7= 88.07 H8-C4-H7-C1= -54.6 H8-C4-H7-C3=-130.77 H8-C5-H7-C1= 127.03 H7-C5-H8-C3= -54.27 H8-C4-C5-H7= 168.36 H8-H6-H7-C1= 72.86 H7-H6-H8-C3= -14.28 H8-C4-H7-H6= 18.05 H8-C5-H7-H6=-112.11 H9-C3-Si2-C1= -5.07 H9-C4-C1-Si2= 127.51 H9-C4-C3-C1=-148.94 H9-C4-C3-Si2=-155.67 H9-C5-C1-Si2= -30.4 C3-H9-C5-C1= 23.17 C5-H9-C3-Si2= -5.22 H9-C4-C5-C1= 170.74 H9-C4-C5-Si2= 145.81 H9-C4-C5-C3= 123.89 H9-H6-C1-Si2= -1.78 C3-H9-H6-C1= -1.04 H6-H9-C3-Si2= 4.19 H9-C4-H6-C1= 157.13 H9-C5-H6-C1=-147.44 H6-C5-H9-C3= 156.98 H9-C4-C5-H6= -65.43 H9-H7-C1-Si2= -68.15 C3-H9-H7-C1= 49.89 H7-H9-C3-Si2= -32.24 H9-C4-H7-C1=-171.53 H9-C4-H7-C3= 112.3 H9-C5-H7-C1= 140.23 H7-C5-H9-C3= -96.17 H9-C4-C5-H7= 51.69 H9-H7-H6-C1=-105.34 H6-H7-H9-C3= 113.76 H9-C4-H7-H6= -98.89 H9-C5-H7-H6= -98.91 H9-H8-C1-Si2= 88.43 H9-H8-C3-C1=-107.24 H9-H8-C3-Si2=-133.39 H9-C4-H8-C1= 153.64 H9-C4-H8-C3=-120.57 H9-H8-C5-C1= 148.44 H9-H8-C5-Si2= 109.99 H9-H8-C5-C3= 72.41 H9-C4-H8-C5= 119.91 H9-H8-H6-C1= 113.46 H9-C4-H8-H6= 98.75 H9-H8-C5-H6= -99.12 H8-H9-H7-C1= -14.56 H7-H9-H8-C3= 73.19 H9-H8-C5-H7= 18.14 H9-H8-H6-H7= 49.36 H10-C3-Si2-C1=-108.86 C4-H10-Si2-C1= 35.28 H10-C3-C4-C1= 109.96 H10-C3-C4-Si2= 116.69 H10-Si2-C1-C5= -8.37 H10-C3-C5-C1= 117.67 H10-C3-C5-Si2= 106.01 H10-C4-C5-C1= 75.56 C5-C4-H10-Si2= -59.25 H10-C3-C4-C5= 84.82 H10-Si2-C1-H6= -19.98 H10-C3-C1-H6= -87.78 H10-C4-H6-C1= 60.92 H6-C4-H10-Si2= -70.9 H10-C3-C4-H6= 91.09 H10-C5-H6-C1=-151.76 H10-Si2-C5-H6=-149.63 H10-C3-C5-H6=-121.82 H10-C4-C5-H6=-160.62 H10-Si2-C1-H7= 20. H10-C3-C1-H7= -43.18 H10-C4-H7-C1= 99.46 H7-C4-H10-Si2= -78.53 H10-C3-C4-H7= 57.45 H10-H7-C5-C1= -88.73 H10-Si2-C5-H7= 62.57 H10-C3-C5-H7= 8.85 H10-C4-C5-H7= -43.5 H10-H7-H6-C1= -71.76 H6-H7-H10-Si2= 75.15 H10-C3-H7-H6=-155.8 H10-C4-H7-H6= 172.1 H10-H7-C5-H6= 150.41 H10-Si2-C1-H8= -51.6 H10-C3-H8-C1= 105.74 H10-C4-H8-C1=-100.94 H8-C4-H10-Si2= 76.52 H10-C3-C4-H8=-156.29 H10-C5-H8-C1= -90.86 H10-Si2-C5-H8= -73.32 H10-C3-H8-C5= 71.2 H10-C4-H8-C5=-134.67 H10-C3-H8-H6= 67.42 H10-C4-H8-H6=-155.83 H10-C5-H8-H6= 156.71 H10-H7-C1-H8= 60.85 H10-H7-C5-H8= 38.3 H10-H7-H6-H8= 1.09 H9-H10-Si2-C1= 31.31 H9-C4-H10-Si2=-171.21 H10-C3-C4-H9= -38.98 H10-H9-C5-C1= 48.75 C5-H9-H10-Si2= -31.55 H10-C3-H9-C5= 107.96 H10-C4-H9-C5= 105.7 H10-H9-H6-C1= 23.23 H6-H9-H10-Si2= -32.66 H10-C3-H9-H6= 117.37 H10-C4-H9-H6= 130.88 H10-H9-C5-H6=-177.43 H10-H9-H7-C1= 77.45 H7-H9-H10-Si2= -57.42 H10-C3-H9-H7= 80.94 H10-C4-H9-H7= 83.71 H10-H9-C5-H7= -70.59 H10-H9-H7-H6= 141.32 H10-H9-H8-C1= -61.7 H8-H9-H10-Si2= 32.91 H10-C3-H8-H9= -1.5 H10-C4-H9-H8=-136.25 H10-H9-H8-C5= -78.15 H10-H9-H8-H6=-105.29 H11-C3-Si2-C1= 131.9 H11-C4-C1-Si2= -13.75 H11-C3-C4-C1=-131.31 H11-C3-C4-Si2=-124.58 H11-Si2-C1-C5= 33.42 H11-C3-C5-C1= -98.23 H11-C3-C5-Si2=-109.89 H11-C4-C5-C1= 32.22 C5-C4-H11-Si2= -7.95 H11-C3-C4-C5=-156.45 H11-Si2-C1-H6= 21.81 H11-C3-C1-H6= 107.37 H11-C4-H6-C1= -12. H6-C4-H11-Si2= 20.5 H11-C3-C4-H6=-150.18 H11-Si2-C5-H6=-109.69 H11-C3-C5-H6= 22.28 H11-C4-C5-H6= 156.04 H11-Si2-C1-H7= 61.79 H11-C3-C1-H7= 151.96 H11-C4-H7-C1= 78.33 H7-C4-H11-Si2= -44.06 H11-C3-C4-H7= 176.18 H11-Si2-C5-H7= 102.51 H11-C3-C5-H7= 152.96 H11-C4-C5-H7= -86.84 H11-C3-H7-H6= -39.34 H11-C4-H7-H6= 150.98 H8-H11-Si2-C1= 11.65 H11-C3-H8-C1=-141.2 H11-C4-H8-C1=-101.96 H8-C4-H11-Si2= 105.48 H11-C3-C4-H8= -37.56 H11-H8-C5-C1= 74.1 C5-H8-H11-Si2= -38.41 H11-C3-H8-C5=-175.74 H11-C4-H8-C5=-135.69 H11-H8-H6-C1= 49.55 H6-H8-H11-Si2= -41.91 H11-C3-H8-H6=-179.52 H11-C4-H8-H6=-156.85 H11-H8-C5-H6=-173.47 H11-H8-C1-H7= -91.86 H11-H8-C5-H7= -56.21 H11-H8-H6-H7= -14.55 H9-H11-Si2-C1= -26.54 H9-C4-H11-Si2=-148.37 H11-C3-C4-H9= 79.75 H11-H9-C5-C1= 10.35 C5-H9-H11-Si2= 10.49 H11-C3-H9-C5=-145.3 H11-C4-H9-C5= 150.41 H11-H9-H6-C1= -17.75 H6-H9-H11-Si2= 25.5 H11-C3-H9-H6=-135.89 H11-C4-H9-H6= 175.59 H11-H9-C5-H6= 144.17 H11-H9-H7-C1= 46.88 H7-H9-H11-Si2= -14.45 H11-C3-H9-H7=-172.32 H11-C4-H9-H7= 128.42 H11-H9-C5-H7=-108.99 H11-H9-H7-H6= 110.74 H9-H8-H11-Si2=-103.46 H11-C3-H8-H9= 111.56 H11-C4-H9-H8= -91.54 H11-H8-H9-C5= 103.87 H11-H8-H9-H6= 131. H11-H8-H9-H7= 98.44 H11-H10-Si2-C1= 106.58 H11-C3-H10-Si2= 124.24 H11-H10-C4-C1=-102.95 H11-H10-C4-Si2= -77.93 H11-C3-H10-C4=-122.11 H11-H10-C5-C1= -74.69 H11-H10-Si2-C5= 101.65 H11-C3-H10-C5=-158.38 H11-H10-C4-C5=-137.17 H11-H10-C4-H6=-148.83 H11-H10-C5-H6= 79.18 H11-H10-H7-C1= -46.53 H11-C3-H10-H7=-161.77 H11-H10-C4-H7=-156.45 H11-H10-H7-C5= -3.88 H11-H10-H7-H6= 15.25 H10-H11-H8-C1= 58.98 H8-H11-H10-Si2= -76.31 H11-H10-C4-H8= -1.4 H10-H11-H8-C5= 27.8 H10-H11-H8-H6= 24.29 H8-H11-H10-H7= -18.11 H11-C3-H10-H9=-105.24 H11-H10-C4-H9= 110.86 H11-H10-H9-C5=-101.48 H11-H10-H9-H6=-102.59 H11-H10-H9-H7=-127.35 H10-H11-H8-H9= -37.25 F12-Si2-C3-C1= 113.99 F12-Si2-C1-C4=-119.23 F12-C3-C4-C1= 23.95 F12-Si2-C3-C4= 122.97 F12-Si2-C1-C5= -98.22 F12-C3-C5-C1= 42.85 F12-Si2-C3-C5= 104.48 F12-C1-C5-C4= -69.57 F12-Si2-C5-C4=-120.99 F12-C3-C4-C5= -1.19 F12-Si2-C1-H6=-109.82 F12-C3-C1-H6=-143.19 F12-C1-H6-C4= -53.45 F12-Si2-C4-H6= 89.6 F12-C3-C4-H6= 5.08 F12-C1-C5-H6= 166.82 F12-Si2-C5-H6= 133.89 F12-C3-C5-H6= 163.36 F12-Si2-C1-H7= -69.84 F12-C3-C1-H7= -98.59 F12-Si2-C3-H7= 81.78 F12-C1-H7-C4= -94.28 F12-Si2-C4-H7= 46.38 F12-C3-C4-H7= -28.56 F12-C1-C5-H7= 49.2 F12-Si2-C5-H7= -13.91 F12-C3-C5-H7= -65.97 F12-C1-H7-H6=-166.96 F12-C3-H7-H6= 125.68 F12-Si2-C1-H8=-141.44 F12-C3-H8-C1= -7.43 F12-Si2-C3-H8= 151.74 F12-C1-C4-H8=-129.8 F12-Si2-C4-H8=-178.51 F12-C3-C4-H8= 117.71 F12-C1-C5-H8= -97.04 F12-Si2-C5-H8=-149.8 F12-C3-H8-C5= -41.96 F12-C1-H6-H8= -80.54 F12-C3-H8-H6= -45.75 F12-Si2-C3-H9= 108.92 F12-C1-C4-H9= 99.96 F12-Si2-C4-H9= -27.53 F12-C3-C4-H9=-124.99 F12-C1-C5-H9= -63.41 F12-Si2-C5-H9=-105.83 F12-C3-H9-C5= 36.95 F12-C1-H6-H9= -44.12 F12-C3-H9-H6= 46.36 F12-C1-H7-H9= -98.04 F12-C3-H9-H7= 9.93 F12-C1-H8-H9= 68.39 F12-C3-H8-H9=-114.66 F12-H10-C3-C1= -47.59 F12-Si2-C3-H10= 5.12 F12-H10-C4-C1= -5.47 F12-Si2-H10-C4= 144.83 F12-H10-C3-C4=-116.44 H10-F12-C1-C5= 28.77 F12-Si2-H10-C5= 114.48 F12-H10-C3-C5= -80.18 F12-H10-C4-C5= -39.69 H10-F12-C1-H6= 36.94 F12-H10-C4-H6= -51.34 F12-H10-C5-H6=-179.76 H10-F12-C1-H7= 49.88 F12-Si2-H10-H7= 93.86 F12-H10-C3-H7= -76.79 F12-H10-C4-H7= -58.97 F12-H10-H7-C5= 92.16 F12-H10-H7-H6= 111.28 H10-F12-C1-H8= -21.91 F12-H10-C3-H8=-132.22 F12-H10-C4-H8= 96.08 F12-H10-C5-H8= 124.35 H9-H10-F12-C1= -9.84 F12-Si2-H10-H9= 140.86 F12-H10-C3-H9=-133.32 F12-H10-C4-H9=-151.66 F12-H10-H9-C5= -5.96 F12-H10-H9-H6= -7.06 F12-H10-H9-H7= -31.83 F12-H10-H9-H8= 58.51 F12-Si2-C3-H11=-114.11 F12-C1-C4-H11= -41.3 F12-Si2-H11-C4= 113.09 F12-C3-H11-C4=-153.99 F12-C1-H8-H11= -10.36 F12-Si2-H11-H8= 139.41 F12-C3-H11-H8=-137.23 F12-Si2-H11-H9= 101.23 F12-C3-H11-H9= 177.98 H11-H10-F12-C1= 73.5 F12-Si2-H10-H11=-143.87 F12-H10-C3-H11= 121.45 F12-H10-H11-C4= -96.83 F12-H10-H11-H8= -96.38 F12-H10-H11-H9=-122.18 C13-Si2-C3-C1=-125.19 C13-Si2-C1-C4= 119.47 C13-Si2-C3-C4=-116.2 C13-Si2-C1-C5= 140.49 C13-Si2-C3-C5=-134.69 C13-Si2-C5-C4= 83.25 C13-Si2-C1-H6= 128.88 C13-Si2-C4-H6=-112.83 C13-Si2-C5-H6= -21.87 C13-Si2-C1-H7= 168.86 C13-Si2-C3-H7=-157.4 C13-Si2-C4-H7=-156.05 C13-Si2-C5-H7=-169.67 C13-Si2-C1-H8= 97.26 C13-Si2-C3-H8= -87.44 C13-Si2-C4-H8= -20.93 C13-Si2-C5-H8= 54.44 C13-Si2-C3-H9=-130.26 C13-Si2-C4-H9= 130.04 C13-Si2-C5-H9= 98.41 C13-Si2-C3-H10= 125.95 C13-Si2-H10-C4=-108.38 C13-Si2-H10-C5=-138.74 C13-Si2-H10-H7=-159.35 C13-Si2-H10-H9=-112.35 C13-Si2-C3-H11= 6.71 C13-Si2-H11-C4=-136.3 C13-Si2-H11-H8=-109.98 C13-Si2-H11-H9=-148.16C13-Si2-H10-H11= -37.09 C13-Si2-F12-C1= 127.89 C13-F12-C3-C1= -77.54 C13-Si2-F12-C3=-127.35 C13-F12-C1-C4= 90.37 C13-F12-C3-C4=-101.93 C13-F12-C1-C5= 123.35 C13-F12-C3-C5=-102.62 C13-F12-C1-H6= 131.52 C13-F12-C1-H7= 144.45 C13-F12-C3-H7=-123.66 C13-F12-C1-H8= 72.67 C13-F12-C3-H8= -69.66 C13-F12-C3-H9=-132.23C13-Si2-F12-H10=-129.49 C13-F12-H10-C3= -26.29 C13-F12-H10-C4= -63.55 C13-F12-H10-C5= -82.77 C13-F12-H10-H7=-104.61 C13-F12-H10-H9= -78.34 C13-F12-C3-H11= 50.38C13-F12-H10-H11= 5.01 C14-Si2-C3-C1=-102.64 C14-Si2-C1-C4= 95.02 C14-Si2-C3-C4= -93.65 C14-Si2-C1-C5= 116.04 C14-Si2-C3-C5=-112.14 C14-Si2-C5-C4= 69.89 C14-Si2-C1-H6= 104.43 C14-Si2-C4-H6=-105.4 C14-Si2-C5-H6= -35.23 C14-Si2-C1-H7= 144.42 C14-Si2-C3-H7=-134.84 C14-Si2-C4-H7=-148.61 C14-Si2-C5-H7= 176.97 C14-Si2-C1-H8= 72.82 C14-Si2-C3-H8= -64.89 C14-Si2-C4-H8= -13.5 C14-Si2-C5-H8= 41.08 C14-Si2-C3-H9=-107.71 C14-Si2-C4-H9= 137.48 C14-Si2-C5-H9= 85.05 C14-Si2-C3-H10= 148.5 C14-Si2-H10-C4= -76.38 C14-Si2-H10-C5=-106.73 C14-Si2-H10-H7=-127.35 C14-Si2-H10-H9= -80.35 C14-Si2-C3-H11= 29.26 C14-Si2-H11-C4=-112.85 C14-Si2-H11-H8= -86.53 C14-Si2-H11-H9=-124.71C14-Si2-H10-H11= -5.08 C14-Si2-F12-C1= 130.06 C14-Si2-F12-C3=-125.19C14-Si2-F12-H10=-127.32 C14-C13-Si2-C1= -59.92 C14-C13-Si2-C3= 53.89 C14-C13-Si2-C4= 15.79 C14-C13-Si2-C5= -26.81C14-C13-Si2-H10= 79.62C14-C13-Si2-H11= 56.49 C14-C13-F12-C1= -37.34C14-C13-Si2-F12= 176.67 C14-C13-F12-C3= 25.73 C14-C13-F12-H10= 35.88 H15-C13-Si2-C1= -36.06 H15-C13-Si2-C3= 77.75 H15-C13-Si2-C4= 39.65 H15-C13-Si2-C5= -2.95H15-C13-Si2-H10= 103.48 H15-C13-Si2-H11= 80.35 H15-C13-F12-C1= -3.36H15-C13-Si2-F12=-159.47 H15-C13-F12-C3= 59.71H15-C13-F12-H10= 69.86 H15-C14-Si2-C1= 3.12 H15-C14-Si2-C3= 101.45 H15-C14-Si2-C4= 67.52 H15-C14-Si2-C5= 36.15 H15-C14-Si2-H10= 115.9 H15-C14-Si2-H11= 112.54H15-C14-Si2-F12=-129.71 H15-C14-C13-Si2= 61.51H15-C14-C13-F12= 65.25 H16-C13-Si2-C1= -61.19 H16-C13-Si2-C3= 52.62 H16-C13-Si2-C4= 14.52 H16-C13-Si2-C5= -28.08 H16-C13-Si2-H10= 78.35H16-C13-Si2-H11= 55.21 H16-C13-F12-C1= -74.29 H16-C13-Si2-F12= 175.4 H16-C13-F12-C3= -11.22H16-C13-F12-H10= -1.08 H16-C14-Si2-C1= 131.44 H16-C14-Si2-C3=-130.23 H16-C14-Si2-C4=-164.16 H16-C14-Si2-C5= 164.47H16-C14-Si2-H10=-115.78H16-C14-Si2-H11=-119.14 H16-C14-Si2-F12= -1.39H16-C14-C13-Si2=-178.29H16-C14-C13-F12=-174.55 H16-H15-C13-Si2=-159.15H16-H15-C13-F12=-174.65H16-C14-H15-C13=-124.43 H17-H11-Si2-C1= 95.95 H17-H11-C3-C1= 14.44 H17-H11-C3-Si2= -30.9 H17-H11-C4-C1= -52.9 H17-H11-C4-Si2= -63.37 H17-H11-C3-C4= 87.5 H17-H11-Si2-C5= 113.93 H17-H11-C3-C5= 65.01 H17-H11-C4-C5= -71.31 H17-H11-C4-H6= -42.86 H17-H11-C3-H7= 96.07 H17-H11-C4-H7=-107.43 H17-H11-H8-C1= -78.25 H17-H11-C3-H8= 70.74 H17-H11-C4-H8= 42.12 H17-H11-H8-C5=-109.43 H17-H11-H8-H6=-112.93 H17-H11-C3-H9= 115.54 H17-H11-C4-H9= 148.26 H17-H11-H9-C5= -55.59 H17-H11-H9-H6= -40.57 H17-H11-H9-H7= -80.52 H17-H11-H8-H9=-174.48H17-H11-H10-Si2= 3.14 H17-H11-C3-H10=-151.43 H17-H11-H10-C4= 79.91 H17-H11-H10-C5= 59.94 H17-H11-H10-H7= 61.35 H17-H11-H10-H9= 105.26H17-H11-Si2-F12=-136.28 H17-H11-C3-F12= -66.48H17-H11-H10-F12= -16.93 H17-C13-Si2-C1= -82.85 H17-C13-Si2-C3= 30.96 H17-C13-Si2-C4= -7.14 H17-C13-Si2-C5= -49.74 H17-C13-Si2-H10= 56.69H17-C13-Si2-H11= 33.56 C13-H17-H11-C3= 44.47 C13-H17-H11-C4= 85.98 C13-H17-H11-H8= 103.82 C13-H17-H11-H9= 99.77 C13-H17-H11-H10= 19.66 H17-C13-F12-C1= -65.98H17-C13-Si2-F12= 153.74 H17-C13-F12-C3= -2.91H17-C13-F12-H10= 7.24F12-C13-H17-H11= -11.08 H17-C14-Si2-C1=-103.67 H17-C14-Si2-C3= -5.34 H17-C14-Si2-C4= -39.27 H17-C14-Si2-C5= -70.64H17-C14-Si2-H10= 9.11C14-H17-H11-Si2= 7.06 C14-H17-H11-C3= 28.78 C14-H17-H11-C4= 70.3 C14-H17-H11-H8= 88.13 C14-H17-H11-H9= 84.08C14-H17-H11-H10= 3.98H17-C14-Si2-F12= 123.49 H17-C14-C13-Si2= -58.11C13-C14-H17-H11= 23.82H17-C14-C13-F12= -54.37 H15-H17-H11-Si2= -35.11 H15-H17-H11-C3= -13.39 H15-H17-H11-C4= 28.12 H15-H17-H11-H8= 45.96 H15-H17-H11-H9= 41.91H15-H17-H11-H10= -38.19 H15-H17-C13-Si2= 96.26H15-H17-C13-F12= 115.08H15-C14-H17-H11= -98.79 H17-C14-H15-C13= 122.54H16-H17-H11-Si2= 43.64 H16-H17-H11-C3= 65.35 H16-H17-H11-C4= 106.87 H16-H17-H11-H8= 124.7 H16-H17-H11-H9= 120.65 H16-H17-H11-H10= 40.55H16-H17-C13-Si2= 161.99H16-H17-C13-F12=-179.18 H16-C14-H17-H11= 148.21H17-C14-H16-C13=-123.26H16-H15-H17-H11= 142.63 H16-H15-H17-C13= 77.35H17-C14-H16-H15= 113.37 H18-Si2-C3-C1=-123.6 H18-Si2-C1-C4= 142.26 H18-Si2-C3-C4=-114.61 H18-Si2-C1-C5= 163.28 H18-Si2-C3-C5=-133.1 H18-Si2-C5-C4= 120.29 H18-Si2-C1-H6= 151.67 H18-Si2-C4-H6= -86.16 H18-Si2-C5-H6= 15.18 H18-Si2-C1-H7=-168.34 H18-Si2-C3-H7=-155.8 H18-Si2-C4-H7=-129.37 H18-Si2-C5-H7=-132.62 H18-Si2-C1-H8= 120.06 H18-Si2-C3-H8= -85.85 H18-Si2-C4-H8= 5.74 H18-Si2-C5-H8= 91.48 H18-Si2-C3-H9=-128.67 H18-Si2-C4-H9= 156.72 H18-Si2-C5-H9= 135.45 H18-Si2-C3-H10= 127.54 H18-Si2-H10-C4=-128.1 H18-Si2-H10-C5=-158.45 H18-Si2-H10-H7=-179.07 H18-Si2-H10-H9=-132.07 H18-Si2-C3-H11= 8.3 H18-Si2-H11-C4=-136.41 H18-Si2-H11-H8=-110.09 H18-Si2-H11-H9=-148.28H18-Si2-H10-H11= -56.8 H18-Si2-F12-C1= 106.77 H18-F12-C3-C1= -69.39 H18-Si2-F12-C3=-148.48 H18-F12-C1-C4= 112.42 H18-F12-C3-C4= -93.78 H18-F12-C1-C5= 145.39 H18-F12-C3-C5= -94.47 H18-F12-C1-H6= 153.57 H18-F12-C1-H7= 166.5 H18-F12-C3-H7=-115.51 H18-F12-C1-H8= 94.72 H18-F12-C3-H8= -61.51 H18-F12-C3-H9=-124.08 H18-Si2-F12-H10=-150.61 H18-F12-H10-C3= -21.34 H18-F12-H10-C4= -58.6 H18-F12-H10-C5= -77.82 H18-F12-H10-H7= -99.66 H18-F12-H10-H9= -73.39 H18-F12-C3-H11= 58.53H18-F12-H10-H11= 9.96 H18-C13-Si2-C1= 63.83 H18-C13-Si2-C3= 177.64 H18-C13-Si2-C4= 139.54 H18-C13-Si2-C5= 96.94 H18-C13-Si2-H10=-156.63H18-C13-Si2-H11=-179.76 H18-C13-F12-C1= 93.53 H18-C13-Si2-F12= -59.58 H18-C13-F12-C3= 156.6 H18-C13-F12-H10= 166.75 C14-H18-Si2-C1= -91.73 C14-H18-Si2-C3= 29.38 C14-H18-Si2-C4= -26.83 C14-H18-Si2-C5= -78.31C14-H18-Si2-H10= 71.55C14-H18-Si2-H11= 33.05 C14-H18-F12-C1= -62.51C14-H18-Si2-F12= 156.68 C14-H18-F12-C3= -5.34 C14-H18-F12-H10= 2.42H18-C13-C14-Si2=-122.84 H15-H18-Si2-C1= -66.72 H15-H18-Si2-C3= 54.4 H15-H18-Si2-C4= -1.81 H15-H18-Si2-C5= -53.29 H15-H18-Si2-H10= 96.57H15-H18-Si2-H11= 58.06 H15-H18-F12-C1= -36.53 H15-H18-Si2-F12=-178.31 H15-H18-F12-C3= 20.64H15-H18-F12-H10= 28.41 H15-C14-H18-Si2= 88.47H15-C14-H18-F12= 101.62H18-C13-C14-H15= -61.33 H16-H18-Si2-C1= -98.5 H16-H18-Si2-C3= 22.61 H16-H18-Si2-C4= -33.6 H16-H18-Si2-C5= -85.08H16-H18-Si2-H10= 64.78H16-H18-Si2-H11= 26.28 H16-H18-F12-C1= -77.96H16-H18-Si2-F12= 149.91 H16-H18-F12-C3= -20.79 H16-H18-F12-H10= -13.02H16-C14-H18-Si2=-164.16H16-C14-H18-F12=-151.01 H18-C13-C14-H16= 58.86H16-H15-H18-Si2=-125.9 H16-H15-H18-F12=-126.89 H18-C13-H15-H16= 91.21H18-C14-H16-H15= -99.29 H17-H18-Si2-C1=-100.15 H17-H18-Si2-C3= 20.96 H17-H18-Si2-C4= -35.25 H17-H18-Si2-C5= -86.72 H17-H18-Si2-H10= 63.14H18-Si2-H11-H17= -25.79 H18-H17-H11-C3= 39.76 H18-H17-H11-C4= 81.27 H18-H17-H11-H8= 99.11 H18-H17-H11-H9= 95.06 H18-H17-H11-H10= 14.96 H17-H18-F12-C1= -67.88H17-H18-Si2-F12= 148.26 H17-H18-F12-C3= -10.7 H17-H18-F12-H10= -2.94F12-H18-H17-H11= -2.28 H18-C13-H17-H11=-160.54H17-C14-H18-Si2= -37.83H18-C14-H17-H11= 24.53 H17-C14-H18-F12= -24.68H18-C13-C14-H17= 179.04H17-H15-H18-Si2= -67.71 H18-H15-H17-H11= 74.95H17-H15-H18-F12= -68.7 H18-C13-H17-H15= -34.38 H18-C14-H17-H15= 123.31H17-H16-H18-Si2= -2.74H18-H16-H17-H11= -31.08 H17-H16-H18-F12= 18.09H18-C13-H17-H16= 31.36H18-C14-H17-H16=-123.69 H18-H15-H17-H16= -67.68 H19-Si2-C3-C1=-149.34 H19-Si2-C1-C4= 121.51 H19-Si2-C3-C4=-140.35 H19-Si2-C1-C5= 142.53 H19-Si2-C3-C5=-158.84 H19-Si2-C5-C4= 48.97 H19-Si2-C1-H6= 130.92 H19-Si2-C4-H6=-144.38 H19-Si2-C5-H6= -56.15 H19-Si2-C1-H7= 170.9 H19-Si2-C3-H7= 178.45 H19-Si2-C4-H7= 172.4 H19-Si2-C5-H7= 156.06 H19-Si2-C1-H8= 99.3 H19-Si2-C3-H8=-111.59 H19-Si2-C4-H8= -52.49 H19-Si2-C5-H8= 20.16 H19-Si2-C3-H9=-154.41 H19-Si2-C4-H9= 98.49 H19-Si2-C5-H9= 64.13 H19-Si2-C3-H10= 101.8 H19-Si2-H10-C4=-126.25 H19-Si2-H10-C5=-156.6 H19-Si2-H10-H7=-177.22 H19-Si2-H10-H9=-130.22 H19-Si2-C3-H11= -17.44 H19-Si2-H11-C4=-159.08 H19-Si2-H11-H8=-132.76 H19-Si2-H11-H9=-170.95 H19-Si2-H10-H11= -54.95 H19-Si2-F12-C1= 147.66 H19-F12-C3-C1= -99.59 H19-Si2-F12-C3=-107.58 H19-F12-C1-C4= 83.57 H19-F12-C3-C4=-123.99 H19-F12-C1-C5= 116.55 H19-F12-C3-C5=-124.68 H19-F12-C1-H6= 124.72 H19-F12-C1-H7= 137.65 H19-F12-C3-H7=-145.71 H19-F12-C1-H8= 65.87 H19-F12-C3-H8= -91.71 H19-F12-C3-H9=-154.28H19-Si2-F12-H10=-109.72 H19-F12-H10-C3= -47.57 H19-F12-H10-C4= -84.83 H19-F12-H10-C5=-104.05 H19-F12-H10-H7=-125.89 H19-F12-H10-H9= -99.62 H19-F12-C3-H11= 28.33 H19-F12-H10-H11= -16.28 H19-C13-Si2-C1= 177.03 H19-C13-Si2-C3= -69.16 H19-C13-Si2-C4=-107.26 H19-C13-Si2-C5=-149.86H19-C13-Si2-H10= -43.43 H19-C13-Si2-H11= -66.57 H19-C13-F12-C1=-160.96H19-C13-Si2-F12= 53.62 H19-C13-F12-C3= -97.89H19-C13-F12-H10= -87.74 C14-H19-Si2-C1= -37.39 C14-H19-Si2-C3= 86.85 C14-H19-Si2-C4= 59.53 C14-H19-Si2-C5= 26.99 C14-H19-Si2-H10= 112.45C14-H19-Si2-H11= 80.17 C14-H19-F12-C1= -0.67 C14-H19-Si2-F12=-162.37 C14-H19-F12-C3= 56.48C14-H19-F12-H10= 73.11 H19-C13-C14-Si2= 121.96 H15-H19-Si2-C1= -28.28 H15-H19-Si2-C3= 95.96 H15-H19-Si2-C4= 68.64 H15-H19-Si2-C5= 36.11H15-H19-Si2-H10= 121.56 H15-H19-Si2-H11= 89.28 H15-H19-F12-C1= 6.11H15-H19-Si2-F12=-153.25 H15-H19-F12-C3= 63.25H15-H19-F12-H10= 79.88H15-C14-H19-Si2= 41.98 H15-C14-H19-F12= 31.62H19-C13-C14-H15=-176.53 H16-H19-Si2-C1= -31.67 H16-H19-Si2-C3= 92.57 H16-H19-Si2-C4= 65.25 H16-H19-Si2-C5= 32.71 H16-H19-Si2-H10= 118.17H16-H19-Si2-H11= 85.88 H16-H19-F12-C1= 12.84 H16-H19-Si2-F12=-156.65 H16-H19-F12-C3= 69.99H16-H19-F12-H10= 86.62 H16-C14-H19-Si2= 166.82H16-C14-H19-F12= 156.46H19-C13-C14-H16= -56.33 H15-H16-H19-Si2= 5.68H15-H16-H19-F12= -11.92H19-C13-H15-H16= -27.95 H19-C14-H16-H15=-146.74 H17-H19-Si2-C1= -62.26 H17-H19-Si2-C3= 61.98 H17-H19-Si2-C4= 34.66 H17-H19-Si2-C5= 2.12H17-H19-Si2-H10= 87.58 H17-H19-Si2-H11= 55.3 H19-H17-H11-C3= 69.94 H19-H17-H11-C4= 111.46 H19-H17-H11-H8= 129.29 H19-H17-H11-H9= 125.24H19-H17-H11-H10= 45.14 H17-H19-F12-C1= -26.8 H17-H19-Si2-F12= 172.76 H17-H19-F12-C3= 30.35 H17-H19-F12-H10= 46.97F12-H19-H17-H11= -44.26H19-C13-H17-H11= 79.14 H17-C14-H19-Si2= -85.79H19-C14-H17-H11= 49.23H17-C14-H19-F12= -96.15 H19-C13-C14-H17= 63.85H15-H17-H19-Si2= 70.68H15-H17-H19-F12= 74.98 H19-C13-H17-H15=-154.7 H19-C14-H17-H15= 148.02H17-H16-H19-Si2= -51.53 H19-H16-H17-H11= 4.77H17-H16-H19-F12= -69.13H19-C13-H17-H16= -88.96 H19-C14-H17-H16= -98.98H19-H16-H15-H17= -67.04 H18-H19-Si2-C1= 31.54 H18-H19-Si2-C3= 155.79 H18-H19-Si2-C4= 128.46 H18-H19-Si2-C5= 95.93 H18-H19-Si2-H10=-178.62H18-H19-Si2-H11= 149.1 H18-H19-F12-C1= 56.51 H18-H19-Si2-F12= -93.43 H18-H19-F12-C3= 113.65H18-H19-F12-H10= 130.28 H19-C13-H18-Si2=-114.5 H19-C13-H18-F12= -85.75H18-H19-C14-Si2= -72.67 H19-C13-H18-C14= 117.75H15-H18-H19-Si2= -78.26H15-H18-H19-F12=-113.22 H19-C13-H18-H15= 141.15H18-H19-C14-H15= -30.69H19-C13-H18-H16= 95.11 H18-H19-C14-H16= 94.15H19-H18-H15-H16= -56.93H18-H19-H17-H11=-118. H19-C13-H18-H17= 117.12H18-H19-C14-H17=-158.46H19-H18-H15-H17= 1.26 H18-H19-H16-H17=-114.17 H20-C1-Si2-C3= 138.1 H20-C1-C4-Si2=-109.88 H20-C1-C4-C3=-103.1 H20-Si2-C3-C4= 25.46 H20-C1-C5-Si2=-123.45 H20-C1-C5-C3=-134.98 H20-C5-C3-Si2= -7.59 H20-C1-C5-C4=-160.01 C4-C5-H20-Si2= -13.71 H20-C5-C4-C3= 34.39 H6-H20-Si2-C3= -18.87 H20-C1-H6-C4=-148.64 C4-H6-H20-Si2= 6.17 H20-H6-C4-C3= 11.32 H20-C1-C5-H6= 76.39 H6-C5-H20-Si2=-152.3 H20-C5-H6-C4= 149.28 H20-C1-H7-C3=-144.14 H7-H20-Si2-C3= 18.64 H20-C1-H7-C4=-178.64 C4-H7-H20-Si2= -42.63 H20-H7-C4-C3= 75.56 H20-C1-C5-H7= -41.24 H7-C5-H20-Si2= 101.09 H20-C5-H7-C3=-102.93 H20-C5-H7-C4=-136.4 H20-C1-H7-H6= 108.68 H6-H7-H20-Si2=-107.43 H20-H7-H6-C4= 103.93 H20-C5-H7-H6= 103.43 H20-C1-C3-H8= 151.58 H20-Si2-C3-H8= 54.23 H20-C1-C4-H8= 147.87 H20-Si2-C4-H8= 98.06 H20-C1-C5-H8= 172.52 H8-C5-H20-Si2= -49.49 H20-C5-H8-C3= 80.2 H20-C5-C4-H8= -85.05 H20-C1-H6-H8=-175.73 H8-H6-H20-Si2= -18.94 H20-H6-H8-C3= 48.12 H20-H6-C4-H8=-108.17 H20-C5-H8-H6=-108.27 H20-H7-C3-H8= -90.43 H20-H7-C4-H8= -55.21 H20-H7-H6-H8= 98.49 H20-C1-C3-H9= 107.15 H20-Si2-C3-H9= 11.41 H20-C1-C4-H9= 17.63 H20-Si2-C4-H9=-110.96 H20-C1-C5-H9=-153.85 H9-C5-H20-Si2= 13.01 H20-C5-H9-C3= -8.58 H20-C5-C4-H9= 158.28 H20-C1-H6-H9=-139.32 H9-H6-H20-Si2= 20.78 H20-H6-H9-C3= -16.88 H20-H6-C4-H9= 145.32 H20-C5-H9-H6=-165.57 H20-C1-H7-H9= 177.6 H9-H7-H20-Si2= -46.79 H20-H7-H9-C3= 51.18 H20-H7-C4-H9=-172.14 H20-C5-H9-H7= 87.59 H20-H7-H9-H6= -62.58 H20-C1-H8-H9= -49.99 H20-C5-H8-H9= 152.61 H20-H6-H8-H9= 111.77 H20-H7-H9-H8= -13.27 H20-C1-Si2-H10= 114.25 H20-C1-C3-H10= 20.33 H20-Si2-C3-H10= -92.39 H20-C1-C4-H10= -77.04 H20-Si2-H10-C4= 57.86 H20-C1-C5-H10=-116.69 H10-Si2-H20-C5= -34.78 H20-C5-C3-H10= 98.42 H20-C5-C4-H10= 63.1 H10-Si2-H20-H6= -45.42 H20-H6-C4-H10= 49.11 H20-C1-H7-H10=-130.81 H10-Si2-H20-H7= -7.91 H20-H7-C3-H10= 126.57 H20-H7-C4-H10= 98.85 H20-C5-H7-H10=-106.16 H20-Si2-H10-H9= 53.89 H20-C5-H9-H10= 17. H20-H6-H9-H10= 7.39 H20-H7-H9-H10= 78.74 H20-C1-Si2-H11= 156.04 H20-C1-C3-H11=-144.53 H20-Si2-C3-H11= 148.38 H20-C1-C4-H11=-123.63 H20-Si2-H11-C4= -2.43 H11-Si2-H20-C5= 7.47 H20-C5-C3-H11=-117.48 H20-C5-C4-H11= 19.75 H11-Si2-H20-H6= -3.16 H20-H6-C4-H11= -23.8 H11-Si2-H20-H7= 34.34 H20-H7-C3-H11=-116.97 H20-H7-C4-H11= 77.72 H20-C1-H8-H11=-128.73 H20-Si2-H11-H8= 23.89 H20-C5-H8-H11= 78.26 H20-H6-H8-H11= 47.86 H20-Si2-H11-H9= -14.3 H20-C5-H9-H11= -21.4 H20-H6-H9-H11= -33.59 H20-H7-H9-H11= 48.17 H20-Si2-H10-H11= 129.16 H20-C5-H10-H11= -99.54 H20-H7-H10-H11= -66.72 H20-C1-Si2-F12= 24.41 H20-C1-C3-F12= -35.09 H20-Si2-F12-C3= 114.06 H20-F12-C3-C4= -16.39 F12-Si2-H20-C5=-119.27 H20-C5-C3-F12= 23.6 F12-H20-C5-C4= -42.18 F12-Si2-H20-H6=-129.9 H6-H20-F12-C3= 19.94 F12-H20-H6-C4= -20.43 F12-H20-C5-H6= 179.22 F12-Si2-H20-H7= -92.39 H20-H7-C3-F12= 48.05 F12-H20-H7-C4= -76.28 F12-H20-C5-H7= 72.61 F12-H20-H7-H6=-141.08 H20-F12-C3-H8= 15.89 F12-H20-C5-H8= -77.97 F12-H20-H6-H8= -45.55 H20-F12-C3-H9= -46.68 F12-H20-C5-H9= -15.46 F12-H20-H6-H9= -5.83 F12-H20-H7-H9= -80.44 H20-C1-F12-H10= 140.77 H20-Si2-F12-H10= 111.93 H20-F12-H10-C3= 55.4 H20-F12-H10-C4= 18.14 H20-C5-H10-F12= 1.52 H10-F12-H20-H6= 1.75 H20-H7-H10-F12= 29.31 H20-F12-H10-H9= 3.35 H20-F12-C3-H11= 135.93H20-F12-H10-H11= 86.7 H20-C1-Si2-C13= -96.89 C13-Si2-H20-C5= 133.2 C13-Si2-H20-H6= 122.57 C13-Si2-H20-H7= 160.07 H20-C1-F12-C13=-124.65H20-Si2-C13-F12= 97.4 C13-F12-H20-C5= 89.67 C13-F12-H20-H6= 90. C13-F12-H20-H7= 115.38 H20-C1-Si2-C14=-121.33 C14-Si2-H20-C5= 102.81 C14-Si2-H20-H6= 92.18 C14-Si2-H20-H7= 129.69H20-Si2-C13-C14= -85.93H20-F12-C13-C14= -54.8 H20-Si2-C13-H15= -62.07H20-F12-C13-H15= -20.82H20-Si2-C14-H15= -18.06 H20-Si2-C13-H16= -87.21H20-F12-C13-H16= -91.75H20-Si2-C14-H16= 110.26 H20-Si2-H11-H17= 108.19H20-Si2-C13-H17=-108.86H20-F12-C13-H17= -83.44 H20-Si2-C14-H17=-124.86 H20-C1-Si2-H18= -74.09 H18-Si2-H20-C5= 148.16 H18-Si2-H20-H6= 137.53 H18-Si2-H20-H7= 175.03 H20-C1-F12-H18=-102.6 H20-Si2-H18-F12= 89.29 H18-F12-H20-C5= 110.46 H18-F12-H20-H6= 110.79 H18-F12-H20-H7= 136.18H20-Si2-C13-H18= 37.82H20-F12-C13-H18= 76.07 H20-Si2-H18-C14=-114.03H20-F12-H18-C14= -83.68H20-Si2-H18-H15= -89.01 H20-F12-H18-H15= -57.7 H20-Si2-H18-H16=-120.8 H20-F12-H18-H16= -99.13 H20-Si2-H18-H17=-122.44H20-F12-H18-H17= -89.04 H20-C1-Si2-H19= -94.85 H19-Si2-H20-C5= 151.04 H19-Si2-H20-H6= 140.41 H19-Si2-H20-H7= 177.92 H20-C1-F12-H19=-131.45H20-Si2-H19-F12= 89.07 H19-F12-H20-C5= 89.08 H19-F12-H20-H6= 89.41 H19-F12-H20-H7= 114.79H20-Si2-C13-H19= 151.01 H20-F12-C13-H19=-178.42H20-Si2-H19-C14= -73.3 H20-F12-H19-C14= -16.78 H20-Si2-H19-H15= -64.19H20-F12-H19-H15= -10.01H20-Si2-H19-H16= -67.58 H20-F12-H19-H16= -3.28H20-Si2-H19-H17= -98.17H20-F12-H19-H17= -42.92 H20-Si2-H19-H18= -4.37H20-F12-H19-H18= 40.39 H21-C1-Si2-C3=-102.12 H21-C1-C4-Si2= 108.09 H21-C1-C4-C3= 114.87 H21-Si2-C3-C4= -15.07 H21-C1-C5-Si2= 117.71 H21-C1-C5-C3= 106.17 C5-H21-Si2-C3= 40.95 H21-C1-C5-C4= 81.15 C4-C5-H21-Si2= -62.8 H21-C5-C4-C3= 75.26 H6-H21-Si2-C3= 38.61 H21-C1-H6-C4= 104.43 C4-H6-H21-Si2= -35.7 H21-H6-C4-C3= 49.26 H21-C1-C5-H6= -42.46 H6-C5-H21-Si2=-174.83 H21-C5-H6-C4= 103.83 H21-C1-H7-C3= 100.83 H21-Si2-C3-H7= -56.26 H21-C1-H7-C4= 66.33 H21-Si2-C4-H7= -76.55 H21-C4-H7-C3= -90.52 H21-C1-C5-H7=-160.09 H7-C5-H21-Si2= 71.08 H21-C5-H7-C3= -98.58 H21-C5-H7-C4=-132.06 H21-C1-H7-H6= -6.35 H7-H6-H21-Si2= 28.61 H21-H6-H7-C3= -60.12 H21-H6-H7-C4= -76.34 H21-C5-H7-H6= 107.77 H8-H21-C1-Si2= 75.37 H21-C1-C3-H8= -44.31 H21-Si2-C3-H8= 13.69 H21-C1-C4-H8= 5.84 H21-Si2-C4-H8= 58.56 H21-H8-C4-C3= -87.98 H21-C1-C5-H8= 53.67 H8-C5-H21-Si2= -82.46 H21-C5-H8-C3= 98.5 H21-C5-C4-H8= -44.18 H21-C1-H6-H8= 77.34 H8-H6-H21-Si2= -61.84 H21-H6-H8-C3= 77.21 H21-H6-C4-H8= -70.22 H21-C5-H8-H6= -89.97 H8-H21-C1-H7= -51.56 H21-H8-C3-H7= 61.74 H21-H8-C4-H7= 39.54 H21-C1-C3-H9= -88.74 H21-Si2-C3-H9= -29.12 H21-C1-C4-H9=-124.4 H21-Si2-C4-H9=-150.46 H21-C4-H9-C3=-153.71 H21-C1-C5-H9= 87.31 H9-C5-H21-Si2= -73.96 H21-C5-H9-C3= 59.94 H21-C5-C4-H9=-160.85 H21-C1-H6-H9= 113.76 H9-H6-H21-Si2= -37.09 H21-H6-H9-C3= 23.69 H21-H6-C4-H9=-176.74 H21-C5-H9-H6= -97.05 H21-C1-H7-H9= 62.57 H21-C4-H9-H7= -52.94 H21-C5-H9-H7= 156.11 H21-H6-H7-H9=-103.38 H9-H8-H21-C1= 23.84 H9-H8-H21-Si2= 70.51 H21-H8-H9-C3= -70.95 H21-H8-C4-H9= 151.45 H21-C5-H8-H9= 170.91 H21-H6-H8-H9= 140.85 H21-H8-H9-H7= 2.24 H21-C1-Si2-H10=-125.97 H21-C1-C3-H10=-175.56 H21-Si2-C3-H10=-132.92 H21-C1-C4-H10= 140.93 H21-Si2-H10-C4= 13.53 H21-C4-C3-H10= 129.22 H21-C1-C5-H10= 124.46 H10-Si2-H21-C5= 21.06 H21-C5-C3-H10= 144.49 H21-C5-C4-H10= 103.96 H10-Si2-H21-H6= 18.73 H21-H6-C4-H10= 87.06 H21-C1-H7-H10= 114.16 H21-Si2-H10-H7= -37.44 H21-C4-H10-H7= 67.62 H21-C5-H7-H10=-101.81 H21-H6-H7-H10= -69.8 H10-Si2-H21-H8= -30.65 H21-H8-C3-H10= 120.07 H21-H8-C4-H10=-103.13 H21-Si2-H10-H9= 9.56 H21-C4-H10-H9= 160.31 H21-C5-H9-H10= 85.52 H21-H6-H9-H10= 47.96 H21-H8-H9-H10= -70.48 H21-C1-Si2-H11= -84.18 H21-C1-C3-H11= 19.58 H21-Si2-C3-H11= 107.84 H21-C1-C4-H11= 94.34 H21-Si2-H11-C4= -39.86 H21-C4-C3-H11=-112.05 H11-Si2-H21-C5= 63.53 H21-C5-C3-H11= -71.4 H21-C5-C4-H11= 60.62 H11-Si2-H21-H6= 61.2 H21-H6-C4-H11= 14.14 H11-H8-H21-C1= -58.86 H21-Si2-H11-H8= -13.54 H21-H8-C3-H11=-126.87 H21-H8-C4-H11=-104.16 H21-C5-H8-H11= 96.56 H21-H6-H8-H11= 76.94 H21-Si2-H11-H9= -51.72 H21-C4-H11-H9=-179.36 H21-C5-H9-H11= 47.12 H21-H6-H9-H11= 6.98 H21-H8-H11-H9= 114.98 H21-Si2-H10-H11= 84.83 H21-C4-H10-H11= -88.83 H21-C5-H10-H11= -50.55 H21-H8-H11-H10= 77.73 H21-C1-Si2-F12= 144.19 H21-C1-C3-F12= 129.02 H21-Si2-F12-C3= 122.65 H21-C4-C3-F12= 43.22 F12-Si2-H21-C5= -85.3 H21-C5-C3-F12= 69.67 F12-Si2-H21-H6= -87.63 F12-C1-H21-H8= 100.95 F12-Si2-H21-H8=-137.01 H21-H8-C3-F12= 6.9 H21-C1-F12-H10=-111.44 H21-Si2-F12-H10= 120.51 H21-C4-H10-F12= 8.65 H21-C5-H10-F12= 50.51 H21-C1-Si2-C13= 22.89 C13-Si2-H21-C5= 159.75 C13-Si2-H21-H6= 157.42 C13-Si2-H21-H8= 108.04 H21-C1-F12-C13= -16.86H21-Si2-C13-F12= 132.61 H21-C1-Si2-C14= -1.56 C14-Si2-H21-C5= 137.9 C14-Si2-H21-H6= 135.57 C14-Si2-H21-H8= 86.19H21-Si2-C13-C14= -50.72 H15-H21-C1-Si2= 0.65 H15-H21-C1-C3= -44.48 H15-H21-Si2-C3= -97.92 H15-H21-C1-C4= -76.98 H15-H21-Si2-C4=-106.8 H15-H21-C4-C3= 55.81 H15-H21-C1-C5=-112.78 H15-H21-C5-Si2= 50.44 H15-H21-C5-C3= 21.55 H15-H21-C5-C4= -12.37 H15-H21-C1-H6=-130.93 H15-H21-H6-C4= 36.7 H15-H21-C5-H6=-124.4 H15-H21-C1-H7=-126.28 H15-H21-C4-H7= 154.22 H15-H21-C5-H7= 121.51 H15-H21-H6-H7= 101.01 H15-H21-H8-C1= 120.94 H15-H21-H8-C3= 83.55 H15-H21-H8-C4= 126.12 H15-H21-C5-H8= -32.03 H15-H21-H6-H8= 10.56 H15-H21-C4-H9=-148.56 H15-H21-C5-H9= -23.52 H15-H21-H6-H9= 35.31 H15-H21-H8-H9= 144.77H15-H21-Si2-H10=-117.81 H15-H21-C4-H10= 78.45 H15-H21-C5-H10= 34.08H15-H21-Si2-H11= -75.33 H15-H21-C4-H11= 30.09 H15-H21-H8-H11= 62.08 H15-H21-C1-F12= 26.23H15-H21-Si2-F12= 135.83 C13-H15-H21-C1= -18.99H21-Si2-C13-H15= -26.86 C13-H15-H21-C4= -74.54 C13-H15-H21-C5= -68.18 C13-H15-H21-H6=-100.65 C13-H15-H21-H8= -91.94 H21-H15-C13-F12= 8.58 C14-H15-H21-C1= 2.48C14-H15-H21-Si2= 2.97 C14-H15-H21-C4= -53.06 C14-H15-H21-C5= -46.7 C14-H15-H21-H6= -79.17 C14-H15-H21-H8= -70.46H21-H15-C14-C13= -33.25H21-Si2-C13-H16= -51.99 H21-Si2-C14-H16= 130.79 H16-H15-H21-C1= -24.98H16-H15-H21-Si2= -24.5 H16-H15-H21-C4= -80.53 H16-H15-H21-C5= -74.17 H16-H15-H21-H6=-106.64 H16-H15-H21-H8= -97.93H21-H15-H16-C13= 6.38H21-H15-C14-H16=-157.68 H21-Si2-H11-H17= 70.77 H21-C4-H11-H17= -31.1 H21-H8-H11-H17= -59.5 H21-Si2-C13-H17= -73.65H21-Si2-C14-H17=-104.33 H17-H15-H21-C1= 42.31 H17-H15-H21-Si2= 42.8 H17-H15-H21-C4= -13.24 H17-H15-H21-C5= -6.88 H17-H15-H21-H6= -39.35 H17-H15-H21-H8= -30.64H21-H15-H17-H11= -5.24 H21-H15-H17-C13= -70.52H21-H15-C14-H17= 89.29H21-H15-H17-H16=-147.87 H21-C1-Si2-H18= 45.68 H18-Si2-H21-C5=-176.69 H18-Si2-H21-H6=-179.03 H18-Si2-H21-H8= 131.59 H21-C1-F12-H18= 5.19H21-Si2-H18-F12= 128.65 H21-Si2-C13-H18= 73.03H21-Si2-H18-C14= -74.67 H18-H15-H21-C1= -44.73 H21-Si2-H18-H15= -49.65 H18-H15-H21-C4=-100.27 H18-H15-H21-C5= -93.91 H18-H15-H21-H6=-126.39 H18-H15-H21-H8=-117.68H21-H15-H18-F12= 42.8 H21-H15-C13-H18= -85.57H21-H15-C14-H18= -57.93H21-Si2-H18-H16= -81.44 H21-H15-H18-H16= 169.69H21-Si2-H18-H17= -83.09H21-H15-H18-H17= 111.5 H21-C1-Si2-H19= 24.93 H19-Si2-H21-C5= 156.74 H19-Si2-H21-H6= 154.41 H19-Si2-H21-H8= 105.03 H21-C1-F12-H19= -23.66H21-Si2-H19-F12= 136.42 H21-Si2-C13-H19=-173.77H21-Si2-H19-C14= -25.95 H19-H15-H21-C1= -13.04 H19-Si2-H21-H15= 17.88 H19-H15-H21-C4= -68.58 H19-H15-H21-C5= -62.22 H19-H15-H21-H6= -94.69 H19-H15-H21-H8= -85.98H21-H15-H19-F12= -1.58 H21-H15-C13-H19= 155.28H21-H15-C14-H19= -35.81H21-Si2-H19-H16= -20.23 H21-H15-H16-H19= 14.42H21-Si2-H19-H17= -50.81H21-H15-H17-H19= -81.05 H21-Si2-H19-H18= 42.99H21-H15-H18-H19= 112.76 H21-C1-H20-Si2=-121.77 H20-H21-Si2-C3= 112.96 H20-H21-Si2-C4= 104.09 H20-H21-C4-C3= -77.49 H21-C1-H20-C5= 120.82 H20-H21-C5-Si2= -77.03 H20-H21-C5-C3=-105.92 H20-H21-C5-C4=-139.83 H21-C1-H20-H6= 93.29 H20-H21-H6-C4=-104.61 H20-H21-C5-H6= 108.14 H21-C1-H20-H7= 139.06 H7-H20-H21-Si2= -74.42 H21-H20-H7-C3= 55.7 H21-H20-H7-C4= 24.37 H20-H21-C5-H7= -5.95 H21-H20-H7-H6= -40.43 H20-C1-H21-H8=-160.55 H20-H21-H8-C3= -49.91 H20-H21-H8-C4= -7.35 H20-H21-C5-H8=-159.49 H20-H21-H6-H8=-130.75 H8-H21-H20-H7= -14.83 H20-H21-C4-H9= 78.14 H20-H21-C5-H9=-150.99 H20-H21-H6-H9=-106. H21-H20-H7-H9= 20.21 H20-H21-H8-H9= 11.31 H20-H21-Si2-H10= 93.08 H20-H21-C4-H10= -54.85 H20-H21-C5-H10= -93.39 H21-H20-H7-H10= 73.4 H20-H21-Si2-H11= 135.55 H20-H21-C4-H11=-103.21 H20-H21-H8-H11= -71.39 H21-C1-H20-F12=-134.48H20-H21-Si2-F12= -13.28 H21-H20-F12-C3= -44.94 F12-H20-H21-C4= 62.6 F12-H20-H21-C5= 82.03 F12-H20-H21-H6= 107.87 F12-H20-H21-H8= 65.31H21-H20-F12-H10= -63.12 H20-H21-Si2-C13=-128.23H21-H20-F12-C13= 25.12H20-H21-Si2-C14=-150.08 H20-C1-H21-H15= 124.74 H15-H21-H20-H7=-116.33H15-H21-H20-F12= -36.19 H20-H21-H15-C13= 22.98H20-H21-H15-C14= 44.46H20-H21-H15-H16= 16.99 H20-H21-H15-H17= 84.29H20-H21-Si2-H18=-104.68H21-H20-F12-H18= 45.92 H20-H21-H15-H18= -2.75H20-H21-Si2-H19=-131.24H21-H20-F12-H19= 24.53 H20-H21-H15-H19= 28.94 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= -0.0895 Y= -1.8991 Z= 0.1760 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= -0.0938 Y= -1.8765 Z= 0.1812 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= -0.0889 Y= -1.8678 Z= 0.1892 ================================================== 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. 2 9 57 -0.150 0.894 2.965 8 19 19 119.942 -158.454 1.427 9 21 21 186.486 223.237 1.496 9 16 16 16.142 70.280 22.659 9 15 15 9.142 27.908 3.101 9 15 16 12.642 -48.614 43.193 9 14 14 1.308 105.800 218742.252 10 16 16 13.292 -39.677 4.122 10 15 15 6.292 -24.430 5.585 10 15 17 15.930 25.737 1.696 10 14 14 -1.542 -33.032 1268.704 11 16 16 8.110 -34.499 10.375 11 16 17 14.248 53.284 43.547 11 15 15 1.110 -16.147 194.383 11 15 17 10.748 82.644 587.090 11 15 16 4.610 -33.438 199.437 11 14 16 0.693 -2.612 2.189 12 18 18 98.395 170.565 3.471 12 15 15 -0.842 3.791 1.350 12 15 16 2.658 -6.531 1.514 13 17 17 13.817 91.294 102.869 13 16 16 1.541 17.116 91.686 13 15 15 -5.459 66.787 477.638 13 15 17 4.179 39.105 500.708 13 15 16 -1.959 35.458 3283.369 13 14 17 0.262 3.437 121.515 14 20 57 -0.088 1.391 84.479 17 39 45 -0.038 -0.785 110.852 20 42 43 3.552 -11.254 5.591 22 44 45 -1.426 -8.331 25.954 24 32 51 0.192 2.049 38.756 25 41 47 0.333 -6.373 700.285 26 32 52 0.134 0.975 5.806 27 35 50 0.948 -2.911 1.318 29 37 52 0.095 6.326 28778.574 30 44 48 -1.396 -3.800 1.198 33 42 50 -0.213 1.429 6.746 43 45 57 1.596 5.982 4.923 44 47 53 0.066 -1.260 137.172 39 Active Fermi resonances over 39 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 1 1 3 3 5.86915 -16.546 2 2 4 4 11.84400 -13.197 2 2 3 3 3.81039 -45.124 3 3 7 7 74.80910 -14.642 3 3 4 4 8.03361 -32.143 5 5 11 11 88.25457 -50.397 5 5 10 10 77.88940 -11.122 5 5 6 6 10.36647 -69.059 6 6 13 13 91.02599 -15.897 6 6 11 11 77.88810 -37.440 6 6 10 10 67.52293 -14.807 6 6 8 8 51.10988 -13.740 7 7 12 12 61.60962 -118.408 9 9 10 10 5.69960 -18.080 10 10 11 11 10.36517 -21.808 11 11 13 13 13.13789 -48.123 14 14 16 16 14.83397 -28.565 14 14 15 15 7.83402 -22.095 15 15 17 17 19.27634 -10.151 15 15 16 16 6.99994 -35.598 16 16 17 17 12.27639 -24.602 22 22 23 23 11.37892 -12.778 56 56 57 57 18.28608 -13.697 23 Active 2-2 Darling-Dennison resonances over 23 (1-1) I J Freq. Diff. Darl. Denn. 1 8 55.80311 -10.429 1 6 30.24817 11.544 1 5 25.06494 -26.938 1 2 1.02938 10.324 2 8 54.77373 -29.896 2 5 24.03556 -20.953 2 4 5.92200 14.622 2 3 1.90519 -40.048 3 10 61.07506 -10.631 3 8 52.86854 25.938 3 7 37.40455 23.400 4 12 64.19256 11.999 4 10 57.05826 16.398 4 9 54.20846 -27.306 5 13 50.69623 41.681 5 11 44.12728 30.769 6 13 45.51299 24.568 6 11 38.94405 -24.830 6 10 33.76147 -10.783 6 8 25.55494 16.242 8 13 19.95805 34.335 9 13 14.60133 12.984 9 11 8.03238 11.946 9 10 2.84980 11.148 10 13 11.75153 -11.400 10 11 5.18258 77.156 11 13 6.56895 26.722 11 12 1.95172 17.122 14 15 3.91701 11.885 15 17 9.63817 -11.717 15 16 3.49997 14.329 16 17 6.13820 14.090 30 32 81.01847 10.765 33 35 41.84476 25.657 33 34 40.11140 11.814 41 43 76.99527 -13.227 42 44 32.39799 15.110 49 52 77.53348 -22.298 49 51 65.20597 -10.680 50 53 74.82496 -17.919 50 52 31.30581 -27.188 50 51 18.97830 39.341 52 53 43.51915 -13.493 53 55 64.47386 -47.638 53 54 59.94285 26.311 54 57 87.78737 42.703 54 56 78.64434 -54.301 56 57 9.14304 -25.948 48 Active 1-1 Darling-Dennison resonances over 48 ================================================== 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 0.100160D-05 0.156574D-05 0.000000D+00 4 0.911497D-05 0.441835D-04 0.124759D-03 0.000000D+00 5 0.107421D-04 0.762091D-05 0.000000D+00 0.000000D+00 0.000000D+00 6 0.758194D-05 0.110680D-04 0.726093D-05 0.000000D+00 0.197413D-04 7 0.000000D+00 0.000000D+00 0.000000D+00 0.412475D-05 0.000000D+00 8 0.108120D-05 0.808745D-04 0.251564D-04 0.143070D-05 0.936601D-05 9 0.439660D-05 0.249199D-04 0.898094D-04 0.561727D-04 0.113175D-05 10 0.972700D-04 0.357469D-05 0.173257D-05 0.727914D-05 0.177226D-04 11 0.145343D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.256036D-04 12 0.000000D+00 0.000000D+00 0.146445D-05 0.000000D+00 0.000000D+00 13 0.266836D-05 0.469668D-05 0.100141D-05 0.000000D+00 0.607248D-04 14 0.121508D-02 0.329649D-02 0.895619D-02 0.918624D-01 0.247707D-03 15 0.486235D-02 0.130491D-01 0.174011D-01 0.448367D-02 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0.128902D-02 0.319667D-03 0.264685D-02 0.708194D-03 49 0.114427D-02 0.389255D-02 0.702249D-02 0.271219D-04 0.101036D-02 50 0.999903D-04 0.356659D-03 0.488110D-03 0.805588D-03 0.229994D-03 51 0.389083D-03 0.630206D-04 0.337850D-02 0.169441D-02 0.133677D-02 52 0.696681D-03 0.101877D-03 0.749204D-02 0.125098D-02 0.150611D-02 53 0.844469D-02 0.720145D-02 0.301691D-02 0.431693D-02 0.127631D-02 54 0.906592D-02 0.200581D-01 0.373006D-02 0.235218D-02 0.233166D-02 55 0.707769D-02 0.179699D-01 0.674664D-02 0.394051D-02 0.263934D-02 56 0.261939D-01 0.227508D-01 0.666128D-02 0.314346D-02 0.375416D-02 57 0.555878D-02 0.790161D-02 0.162326D-01 0.817529D-02 0.665071D-02 31 32 33 34 35 31 0.000000D+00 32 0.477714D-03 0.000000D+00 33 0.776379D-04 0.584782D-04 0.000000D+00 34 0.299076D-02 0.316678D-02 0.617055D-02 0.000000D+00 35 0.127961D-02 0.401021D-03 0.606847D-02 0.329717D-02 0.000000D+00 36 0.144095D-03 0.175991D-01 0.437834D-03 0.333948D-03 0.968840D-04 37 0.825834D-02 0.216131D-02 0.270802D-02 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0.142150D-01 0.146841D-02 0.138840D-02 0.102597D-01 53 0.380653D-02 0.192555D-01 0.934536D-03 0.257662D-01 0.504199D-01 54 0.384025D-02 0.912022D-02 0.342085D-01 0.165820D-02 0.186715D-01 55 0.383656D-02 0.175321D-01 0.300576D-01 0.398871D-02 0.148958D-01 56 0.226172D-01 0.227733D-01 0.244278D+00 0.140148D-01 0.211020D+00 57 0.417413D-02 0.715149D-01 0.521667D-01 0.429716D-02 0.360721D-01 36 37 38 39 40 36 0.000000D+00 37 0.216867D-02 0.000000D+00 38 0.141337D-02 0.138687D-01 0.000000D+00 39 0.121560D-01 0.257352D-04 0.613593D-02 0.000000D+00 40 0.178982D-02 0.564985D-02 0.123474D-01 0.478865D-02 0.000000D+00 41 0.139330D-02 0.537329D-02 0.688215D-02 0.859412D-03 0.101225D-01 42 0.396396D-02 0.181729D-03 0.725848D-02 0.292861D-02 0.926772D-02 43 0.152961D-02 0.375415D-02 0.392139D-02 0.105308D-02 0.350591D-02 44 0.247917D-02 0.114351D-02 0.537788D-02 0.251208D-02 0.837876D-02 45 0.137531D-02 0.251445D-02 0.210797D-02 0.825379D-02 0.140838D-01 46 0.115680D-01 0.552815D-04 0.582480D-02 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0.583150D-03 0.520588D-02 0.644194D-03 0.000000D+00 51 0.107151D-01 0.231610D-02 0.284671D-02 0.707786D-02 0.938748D-02 52 0.151243D-02 0.232704D-02 0.399307D-02 0.102002D-01 0.748681D-02 53 0.292178D-02 0.575753D-02 0.708849D-02 0.103043D-01 0.295749D-03 54 0.567187D-02 0.368752D-02 0.152935D-01 0.631746D-02 0.870162D-02 55 0.831620D-03 0.114606D-01 0.157485D-01 0.766528D-02 0.851617D-02 56 0.384517D-01 0.225516D-01 0.989220D-02 0.271908D-01 0.386970D-02 57 0.241526D-01 0.505909D-01 0.216864D-02 0.337710D-01 0.101331D-01 51 52 53 54 55 51 0.000000D+00 52 0.746010D-03 0.000000D+00 53 0.185858D-02 0.503329D-02 0.000000D+00 54 0.179711D-02 0.725863D-02 0.970567D-02 0.000000D+00 55 0.643277D-02 0.516000D-02 0.545778D-02 0.830337D-03 0.000000D+00 56 0.154640D-02 0.353586D-02 0.485849D-02 0.140643D-01 0.176133D-01 57 0.825125D-02 0.191514D-01 0.533846D-02 0.149235D-01 0.100082D-01 56 57 56 0.000000D+00 57 0.736444D-02 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.837514D+02 2 -0.585987D+01 -0.531095D+02 3 -0.356417D+02 -0.960409D+02 -0.343619D+02 4 -0.664012D+01 -0.232125D+02 -0.541385D+02 -0.656224D+02 5 -0.167509D+02 -0.175649D+02 -0.606984D+01 -0.457416D+00 -0.307198D+02 6 -0.650672D+01 -0.862056D+01 -0.274346D+01 -0.814576D-01 -0.142796D+03 7 -0.189243D+01 -0.110885D+02 -0.317891D+02 -0.100572D+02 0.667409D-02 8 -0.236998D+01 -0.943175D+02 -0.277515D+02 -0.162157D+01 -0.181623D+02 9 -0.150320D+02 -0.334265D+02 -0.957157D+02 -0.145914D+03 -0.234288D+01 10 -0.771317D+02 -0.354928D+01 -0.146148D+02 -0.134251D+02 -0.226887D+02 11 -0.115968D+02 -0.205916D+01 -0.600599D+00 -0.405687D-01 -0.995157D+02 12 -0.104643D+01 -0.638833D+01 -0.186220D+02 -0.518645D+01 -0.187396D+00 13 -0.436862D+01 -0.868241D+01 -0.269240D+01 -0.211345D+00 -0.809373D+02 14 0.115897D+01 0.509155D+01 0.146448D+02 0.370351D+02 0.158190D+00 15 0.191680D+01 0.339057D+01 0.743624D+01 0.558023D+01 0.135304D+02 16 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0.395555D+01 0.214814D+01 0.350259D+01 0.213601D+01 57 0.647525D+01 0.843118D+01 0.686645D+01 0.887104D+01 0.333181D+01 26 27 28 29 30 26 0.458418D+01 27 0.936028D+01 0.282903D+01 28 0.310482D+00 0.184906D+00 0.142904D+01 29 0.303782D+00 0.170036D+00 0.351733D+01 0.414560D+01 30 0.598371D+00 0.240598D+00 0.383587D+01 0.170124D+02 0.606017D+01 31 0.110556D+01 0.568530D+00 0.716151D+01 0.774191D+01 0.851581D+01 32 0.187616D+00 0.143355D+00 0.492341D+00 0.114664D+01 0.120952D+01 33 0.686625D+01 0.393467D+01 0.957252D+00 0.971337D+00 0.107078D+01 34 0.142551D+02 0.115237D+02 0.500993D+00 0.632105D+00 0.680698D+00 35 0.841845D+01 0.521158D+01 0.166506D+00 0.232980D+00 0.247574D+00 36 0.861062D+00 0.709443D+00 0.181231D+01 0.504675D+01 0.672400D+01 37 0.997554D+00 0.706925D+00 0.897587D+01 0.752341D+01 0.914286D+01 38 0.950393D+00 0.929420D+00 0.284209D+01 0.258294D+01 0.317742D+01 39 0.205712D+00 0.164413D+00 0.480952D+00 0.268200D+01 0.385255D+01 40 0.879351D+00 0.863860D+00 0.146802D+01 0.324374D+01 0.295025D+01 41 0.716778D+00 0.931594D+00 0.154696D+01 0.451316D+01 0.408460D+01 42 0.323849D+01 0.305793D+01 0.103443D+01 0.217148D+01 0.226381D+01 43 0.549975D+01 0.447930D+01 0.112611D+01 0.300000D+01 0.285320D+01 44 0.734919D+00 0.385399D+00 0.369278D+01 0.622155D+01 0.550000D+01 45 0.747593D+01 0.440277D+01 0.100938D+01 0.137159D+01 0.190118D+01 46 0.143706D+01 0.554858D+00 0.202584D+01 0.370756D+01 0.410146D+01 47 0.340434D+00 0.173600D+00 0.354834D+01 0.304355D+01 0.450799D+01 48 0.810779D+00 0.340600D+00 0.488563D+00 0.767904D+00 0.119597D+01 49 0.247482D+00 0.476227D+00 0.174671D+01 0.372225D+01 0.303768D+01 50 0.329663D+01 0.252131D+01 0.220298D+01 0.278781D+01 0.360631D+01 51 0.335980D+01 0.308940D+01 0.408331D+01 0.272166D+01 0.411578D+01 52 0.151195D+01 0.161550D+01 0.303182D+01 0.405454D+01 0.399851D+01 53 0.878069D+01 0.136503D+02 0.228480D+01 0.127858D+01 0.179717D+01 54 0.967664D+01 0.110858D+02 0.187331D+01 0.184666D+01 0.199825D+01 55 0.881866D+01 0.964425D+01 0.244279D+01 0.222872D+01 0.246152D+01 56 0.141901D+02 0.314424D+02 0.333625D+01 0.200085D+01 0.238377D+01 57 0.482714D+01 0.614520D+01 0.110905D+02 0.604728D+01 0.845246D+01 31 32 33 34 35 31 0.361733D+01 32 0.892742D+00 0.171394D+01 33 0.303099D+01 0.284259D+00 0.332705D+01 34 0.124830D+01 0.124239D+00 0.557519D+01 0.548277D+01 35 0.129043D+01 0.148703D+00 0.115133D+02 0.654367D+01 0.372677D+01 36 0.402388D+01 0.291505D+01 0.818009D+00 0.129030D+01 0.495839D+00 37 0.129721D+02 0.145716D+01 0.183013D+01 0.162645D+01 0.478065D+00 38 0.376551D+01 0.305574D+01 0.972809D+00 0.164805D+01 0.403326D+00 39 0.168126D+01 0.735141D+01 0.396581D+00 0.229509D+00 0.144608D+00 40 0.266546D+01 0.640261D+00 0.769751D+00 0.882166D+00 0.815388D+00 41 0.329120D+01 0.992126D-01 0.933209D+00 0.132979D+01 0.542204D+00 42 0.162242D+01 0.899302D-01 0.189313D+01 0.388559D+01 0.274935D+01 43 0.226182D+01 0.546953D-01 0.247974D+01 0.752884D+01 0.300091D+01 44 0.515870D+01 0.424300D+00 0.916538D+00 0.642222D+00 0.472840D+00 45 0.124491D+01 -0.104781D+00 0.172287D+01 0.857117D+01 0.355812D+01 46 0.307336D+01 -0.203375D+00 0.124025D+01 0.138950D+01 0.836511D+00 47 0.327160D+01 -0.584464D+00 0.614252D+00 0.670422D+00 0.174038D+00 48 0.709445D+00 0.000000D+00 0.266460D+00 0.536647D+00 0.322931D+00 49 0.306263D+01 0.000000D+00 0.282490D+01 0.131128D+01 0.131098D+01 50 0.278106D+01 -0.109504D+01 0.341671D+01 0.551234D+01 0.285066D+01 51 0.447111D+01 -0.167988D+01 0.467201D+01 0.587719D+01 0.355982D+01 52 0.372124D+01 -0.730009D+00 0.253390D+01 0.290004D+01 0.148964D+01 53 0.523950D+01 -0.920810D+00 0.217381D+02 0.204372D+02 0.150620D+02 54 0.392151D+01 -0.130307D+01 0.115685D+02 0.186079D+02 0.717506D+01 55 0.403915D+01 -0.120650D+01 0.964511D+01 0.131366D+02 0.967476D+01 56 0.402143D+01 -0.204353D+01 -0.427325D+01 0.363211D+02 0.160537D+01 57 0.121867D+02 -0.689974D+01 0.151116D+01 0.646399D+01 0.146426D+01 36 37 38 39 40 36 0.162823D+01 37 0.619020D+01 0.497905D+01 38 0.419398D+01 0.637594D+01 0.237830D+01 39 0.205894D+01 0.179171D+01 0.265765D+01 0.123891D+01 40 0.112694D+01 0.239672D+01 0.133015D+01 0.110265D+01 0.167428D+01 41 0.140986D+01 0.358265D+01 0.229552D+01 0.112308D+01 0.515914D+01 42 0.106312D+01 0.266204D+01 0.152025D+01 0.428430D+00 0.161716D+01 43 0.127566D+01 0.257646D+01 0.999600D+00 0.555780D+00 0.324119D+01 44 0.229712D+01 0.721695D+01 0.280851D+01 0.116046D+01 0.572089D+01 45 0.140554D+01 0.283506D+01 0.149749D+01 0.104737D+00 0.120134D+01 46 0.158972D+01 0.451714D+01 0.106974D+01 0.654767D+00 0.345130D+01 47 0.320543D+01 0.101132D+02 0.873762D+01 0.126016D+01 0.207409D+01 48 0.323062D+00 0.699827D+00 0.194809D+00 0.245431D+00 0.648172D+00 49 0.977888D+00 0.310503D+01 0.604907D+00 0.406218D+00 0.327588D+01 50 0.130548D+01 0.542423D+01 0.309908D+01 0.273972D+00 0.201261D+01 51 0.223192D+01 0.913604D+01 0.676773D+01 0.000000D+00 0.330086D+01 52 0.132594D+01 0.585139D+01 0.279607D+01 0.000000D+00 0.349019D+01 53 0.230034D+01 0.545243D+01 0.484301D+01 -0.293753D+00 0.656678D+00 54 0.138968D+01 0.361016D+01 0.274713D+01 -0.519492D+00 0.181801D+01 55 0.157784D+01 0.472274D+01 0.287632D+01 -0.448433D+00 0.214153D+01 56 0.240622D+01 0.609593D+01 0.501237D+01 -0.114207D+01 0.344201D+01 57 -0.545563D+00 0.207027D+02 0.608829D+01 -0.244987D+01 0.553999D+01 41 42 43 44 45 41 0.150487D+01 42 0.216012D+01 0.148026D+01 43 0.473520D+01 0.757034D+01 0.344650D+01 44 0.596182D+01 0.290047D+01 0.483087D+01 0.467440D+01 45 0.269486D+01 0.893085D+01 0.137465D+02 0.251141D+01 0.451728D+01 46 0.450904D+01 0.366287D+01 0.505147D+01 0.105329D+02 0.385243D+01 47 0.310683D+01 0.255715D+01 0.218259D+01 0.708487D+01 0.286911D+01 48 0.669975D+00 0.846856D+00 0.969637D+00 0.259311D+01 0.674956D+00 49 0.389448D+01 0.168870D+01 0.359376D+01 0.902732D+01 0.120267D+01 50 0.378454D+01 0.488547D+01 0.848448D+01 0.747183D+01 0.788172D+01 51 0.443321D+01 0.599153D+01 0.970316D+01 0.653997D+01 0.905876D+01 52 0.403591D+01 0.266070D+01 0.387251D+01 0.159085D+02 0.258811D+01 53 0.233401D+01 0.767062D+01 0.882642D+01 0.277924D+01 0.584695D+01 54 0.292589D+01 0.722551D+01 0.136441D+02 0.418299D+01 0.119968D+02 55 0.259379D+01 0.765300D+01 0.100979D+02 0.818631D+01 0.996125D+01 56 0.602284D+01 0.235041D+02 0.382441D+02 0.791072D+01 0.398195D+02 57 0.571375D+01 0.773245D+01 0.111382D+02 0.145020D+02 0.115796D+02 46 47 48 49 50 46 0.175786D+01 47 0.472210D+01 0.334831D+01 48 0.155832D+01 0.825342D+00 0.000000D+00 49 0.543013D+01 0.252747D+01 0.138105D+01 0.147255D+01 50 0.574298D+01 0.701118D+01 0.114228D+01 0.491790D+01 0.307528D+01 51 0.638963D+01 0.121744D+02 0.111506D+01 0.485662D+01 0.149084D+02 52 0.728727D+01 0.635476D+01 0.197486D+01 0.692452D+01 0.822907D+01 53 0.345358D+01 0.501006D+01 0.174658D+01 0.805338D+01 0.325613D+02 54 0.520974D+01 0.413937D+01 0.183891D+01 0.787871D+01 0.244420D+02 55 0.520390D+01 0.437905D+01 0.205282D+01 0.768861D+01 0.199568D+02 56 0.761327D+01 0.454415D+01 0.249474D+01 0.598107D+01 0.285228D+02 57 0.101057D+02 0.188611D+02 0.000000D+00 0.633165D+01 0.190649D+02 51 52 53 54 55 51 0.591380D+01 52 0.813658D+01 0.369938D+01 53 0.468450D+02 0.244329D+02 0.682163D+02 54 0.321445D+02 0.182506D+02 0.149870D+03 0.292723D+02 55 0.272512D+02 0.153437D+02 0.140106D+03 0.750715D+02 0.215764D+02 56 0.334729D+02 0.169430D+02 0.135733D+03 0.114572D+03 0.111484D+03 57 0.277129D+02 0.150406D+02 0.282863D+02 0.351748D+02 0.215626D+02 56 57 56 0.883153D+02 57 0.546628D+02 0.181115D+02 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.388356D+02 2 -0.271911D+01 -0.250578D+02 3 -0.165108D+02 -0.452361D+02 -0.161373D+02 4 -0.298836D+01 -0.104157D+02 -0.241114D+02 -0.308715D+02 5 -0.746365D+01 -0.802328D+01 -0.272598D+01 -0.156879D+00 -0.143866D+02 6 -0.271154D+01 -0.377909D+01 -0.116021D+01 0.191596D-01 -0.671453D+02 7 -0.851490D+00 -0.526992D+01 -0.151755D+02 -0.408935D+01 0.200895D-01 8 -0.108379D+01 -0.433281D+02 -0.127707D+02 -0.734486D+00 -0.829184D+01 9 -0.678017D+01 -0.152041D+02 -0.436938D+02 -0.665515D+02 -0.104393D+01 10 -0.346194D+02 -0.153512D+01 -0.643338D+01 -0.603674D+01 -0.103325D+02 11 -0.493907D+01 -0.802738D+00 -0.164685D+00 0.192578D-01 -0.461985D+02 12 -0.455740D+00 -0.295002D+01 -0.895912D+01 -0.207700D+01 -0.781545D-01 13 -0.183168D+01 -0.374840D+01 -0.109235D+01 -0.400510D-01 -0.373371D+02 14 -0.252002D+00 -0.105076D+01 -0.215264D+01 -0.119500D+02 -0.408758D-01 15 -0.621885D+00 -0.109969D+01 -0.220321D+01 -0.121018D+01 -0.564015D+01 16 -0.479409D+00 -0.198434D+01 -0.539156D+01 -0.302524D+01 -0.267055D+01 17 -0.274242D+00 -0.444315D+00 -0.513495D+00 -0.203346D+00 -0.750489D+01 18 -0.554518D+00 -0.826353D+00 -0.169530D+01 -0.198925D-01 0.399682D-02 19 -0.298761D+00 -0.127568D+02 -0.386415D+01 -0.366586D+00 -0.487418D+00 20 -0.143882D+02 -0.313124D-01 -0.897646D+00 -0.432322D-01 -0.253755D+00 21 -0.259063D+00 -0.155373D+01 -0.368800D+01 -0.529130D+01 0.408514D-01 22 -0.858078D+00 -0.758906D+00 -0.236761D+00 0.382498D-02 -0.115121D+01 23 -0.680690D+00 -0.419734D+00 -0.164163D+00 -0.211896D-02 -0.281346D+01 24 -0.425416D+00 -0.490135D+00 -0.137275D+00 -0.324699D-01 -0.107137D+01 25 -0.779615D+00 -0.591168D+00 -0.211276D+00 -0.877378D-02 -0.125639D+01 26 0.271010D-01 -0.215879D-02 -0.816858D-01 -0.909227D+00 -0.399198D-01 27 -0.249137D-01 -0.293532D+00 -0.837846D+00 -0.504940D+00 0.825637D-02 28 -0.837313D+00 -0.100467D+01 -0.337130D+00 -0.150763D-01 -0.597392D-01 29 -0.220902D+01 -0.189406D+01 -0.710278D+00 -0.255009D-01 -0.354388D+00 30 -0.253498D+01 -0.208431D+01 -0.790008D+00 -0.439922D-01 -0.158692D+01 31 -0.128174D+01 -0.112194D+01 -0.561623D+00 -0.257968D-01 -0.728785D+00 32 -0.323592D+00 -0.146445D+00 -0.952558D-01 -0.334085D-01 0.248362D+00 33 -0.587322D-01 -0.420660D+00 -0.927255D+00 0.847810D+00 -0.212490D-01 34 -0.128900D+00 -0.759010D+00 -0.148473D+01 -0.165644D+01 -0.369763D-01 35 0.218349D-01 0.542589D-01 0.236607D+00 -0.966633D+00 0.123047D-01 36 -0.128511D+01 -0.808448D+00 -0.396650D+00 -0.991520D-01 -0.836310D+00 37 -0.918520D+00 -0.589861D+00 -0.273706D+00 -0.863904D-01 -0.798192D+00 38 0.352832D-01 -0.238675D+00 -0.134933D+00 -0.796590D-01 -0.649776D-01 39 -0.769968D+00 -0.110861D+00 -0.105998D+00 -0.202287D-01 0.482198D+00 40 -0.117162D+01 -0.159068D+01 -0.618394D+00 -0.979162D-01 -0.406937D-01 41 -0.225725D+01 -0.534943D+00 -0.301956D+00 -0.320457D-01 -0.271038D+00 42 -0.699322D+00 -0.850333D+00 -0.666462D+00 -0.537904D+00 -0.368519D+00 43 -0.506442D+00 -0.331330D+00 -0.525379D+00 -0.580692D+00 -0.598050D-01 44 -0.197011D+01 -0.233689D+01 -0.960427D+00 -0.231594D+00 -0.376206D+00 45 -0.249073D+00 -0.174773D+00 -0.229813D+00 -0.644686D-02 -0.372318D+00 46 -0.153176D-01 -0.404515D+00 -0.961130D-01 -0.177143D+00 -0.208647D+00 47 -0.235515D+00 -0.244915D+00 -0.114530D+00 -0.275175D-01 -0.489501D+00 48 0.228839D-01 0.302013D-02 -0.254912D-01 -0.128714D+00 0.308412D-01 49 -0.157561D+00 -0.165457D+00 -0.226218D+00 -0.278881D+00 0.394266D-02 50 0.193939D-01 -0.493228D+00 -0.174291D+00 0.114260D+00 0.136392D+00 51 -0.245907D+00 -0.103435D+00 -0.473805D-01 0.968991D-01 0.337262D+00 52 0.398519D-01 -0.947641D+00 -0.416325D+00 -0.870650D-01 0.117431D-01 53 -0.293704D-01 -0.424149D+00 -0.133191D+00 0.298267D+00 -0.630637D-01 54 0.240304D+00 0.874141D-01 0.180839D+00 -0.138626D-02 0.263228D-01 55 -0.255542D+00 -0.229082D+01 -0.103014D+01 -0.158066D+00 -0.305815D+00 56 -0.332238D+00 -0.594848D+00 -0.136060D+01 -0.706872D+00 -0.281815D+00 57 -0.277705D+00 -0.459970D+00 -0.878313D+00 -0.548626D+00 -0.222235D+00 6 7 8 9 10 6 -0.232666D+02 7 0.293080D-01 -0.275583D+02 8 -0.131273D+02 -0.252330D-02 -0.378424D+02 9 -0.147821D+01 -0.639875D+01 -0.851630D-01 -0.146171D+02 10 -0.139981D+02 -0.820669D+00 -0.526100D-01 -0.180326D+02 -0.292122D+02 11 -0.334747D+02 -0.240004D+00 -0.237449D+01 -0.206440D+01 -0.222345D+02 12 -0.470870D-01 -0.109172D+03 -0.224186D-01 -0.151706D+01 -0.371619D+00 13 -0.110421D+02 -0.618425D-01 -0.420948D+01 -0.275656D+00 -0.280182D+01 14 0.324956D-01 0.290764D+00 0.159084D+00 -0.156086D+02 -0.115102D+01 15 0.135750D+00 -0.162365D+00 0.139152D+01 -0.355545D+01 -0.855030D+00 16 -0.596326D+00 -0.628231D+00 0.349620D+00 -0.764649D+01 -0.110032D+01 17 -0.320557D+01 -0.345392D-01 0.653282D+00 0.287642D+01 0.146683D+01 18 0.729192D-02 -0.166405D+02 0.588319D-01 -0.138612D+00 0.373905D-01 19 -0.212411D+00 -0.268920D+00 -0.233557D+02 -0.390578D-01 0.188592D-01 20 -0.138520D+00 -0.499794D+00 0.287098D-01 0.245492D+00 0.199979D+01 21 0.551420D-01 -0.328385D+00 -0.128339D-01 -0.180628D+02 0.198716D+01 22 0.532158D+00 -0.943141D-02 -0.868965D-01 0.281106D-01 0.218671D+00 23 -0.200006D+01 -0.147978D-01 -0.996779D-01 0.240147D-01 0.500262D+00 24 -0.137428D+01 -0.111864D+00 -0.137416D+01 -0.181028D+00 -0.155655D+01 25 -0.188905D+01 -0.879791D-01 0.320066D+00 0.463950D-01 0.526280D+00 26 -0.844579D-01 -0.272783D+01 -0.571593D-01 -0.568898D+00 0.645488D-01 27 -0.422937D-02 -0.229861D+01 0.128712D-01 -0.944206D+00 0.276869D-02 28 0.691016D+00 -0.338180D-01 -0.289292D+01 -0.218479D+00 -0.197635D+01 29 -0.778206D+00 0.180428D-01 0.153711D+01 0.987815D-01 0.119724D+01 30 -0.220859D+01 -0.318831D-01 0.296363D+00 0.564192D-03 0.382309D+00 31 -0.543640D+00 0.574612D-01 -0.267656D+01 -0.401207D+00 -0.213140D+01 32 -0.158503D+00 -0.324926D-01 0.109598D+00 -0.164911D-02 0.261702D+00 33 -0.814111D-02 0.938997D+00 -0.190879D+00 -0.710219D+00 0.275692D+00 34 -0.654225D-01 -0.350082D+01 -0.961919D-01 -0.134357D+01 -0.112340D-01 35 0.544577D-02 -0.222647D+01 -0.287179D-01 -0.466227D+00 0.402546D-01 36 -0.131965D+01 -0.106577D+00 -0.707974D+00 -0.146470D+00 -0.654449D+00 37 -0.489633D+00 -0.170762D+00 -0.239854D+01 -0.244180D+00 -0.156366D+01 38 -0.480736D+00 -0.894822D-01 -0.612624D+00 -0.111819D+00 -0.354240D+00 39 0.923319D-01 -0.460765D-02 0.526783D+00 -0.384761D-01 -0.163025D+00 40 0.206888D-01 0.654027D-01 -0.851204D+00 -0.188601D+00 -0.693504D+00 41 -0.163729D+00 0.485935D-01 -0.707603D+00 -0.399985D-01 -0.189429D+00 42 -0.304918D+00 -0.132390D+01 0.528625D+00 -0.418337D+00 -0.124809D+00 43 -0.115661D+00 -0.202681D+01 -0.199744D+00 -0.571587D+00 -0.159896D+01 44 -0.370832D+00 -0.188489D+00 -0.287539D+01 -0.198333D+00 -0.849884D-01 45 -0.447963D+00 -0.170658D+01 -0.349391D+00 -0.161335D+00 -0.933195D+00 46 -0.307728D+00 -0.146442D+00 -0.184322D+01 -0.281637D+00 -0.167217D+01 47 -0.402172D+00 -0.740228D-01 -0.684802D-01 -0.411533D-01 -0.153826D-01 48 -0.483815D-02 -0.595111D-01 -0.151592D+00 -0.113543D+00 -0.148367D+00 49 -0.199170D-01 -0.575515D-02 -0.472919D-01 -0.277315D+00 0.173714D+00 50 -0.255230D-01 0.203097D+00 -0.621645D-01 0.538392D-01 0.502982D+00 51 0.512116D-01 0.211095D+00 0.722540D-01 0.496256D-01 0.377026D+00 52 0.173152D-01 0.100300D+00 0.643557D+00 -0.114173D+00 0.497868D+00 53 -0.703075D-01 0.637935D+00 -0.447897D-01 -0.318736D-01 0.219103D+00 54 0.666656D-01 -0.218172D+00 0.495237D-01 0.287161D+00 0.411600D+01 55 -0.158376D+00 -0.840981D-01 -0.880292D+00 -0.338750D+00 -0.120826D+00 56 -0.162107D+00 -0.136223D+00 -0.352351D+00 -0.590434D+00 0.699843D+00 57 -0.467798D-01 -0.491192D+00 -0.130510D+00 -0.754861D+00 -0.282957D+00 11 12 13 14 15 11 -0.190175D+02 12 -0.365538D+00 -0.277218D+02 13 -0.483292D+02 -0.220783D+00 -0.331423D+02 14 0.807430D+00 -0.542184D+00 -0.108167D+01 -0.305780D+01 15 -0.926257D+01 -0.650499D-01 -0.982935D+01 -0.328966D+01 -0.182916D+01 16 -0.587548D+01 0.137482D+01 -0.248554D+01 -0.667446D+01 -0.408416D+01 17 -0.101345D+02 0.348002D+00 -0.145941D+02 -0.141694D+01 -0.203009D+01 18 0.124315D-01 -0.268034D+02 0.371985D-02 -0.514067D+00 -0.937371D-01 19 0.202081D+00 0.134399D+00 -0.458119D+00 -0.484769D+00 -0.183301D+01 20 -0.562179D+00 0.288429D+00 -0.213262D-01 -0.396788D-02 -0.195226D+01 21 0.709228D-01 -0.622029D-01 0.110657D+00 -0.450685D+01 -0.131445D+01 22 0.292256D+01 -0.161871D-02 0.596712D+01 0.689083D-01 -0.133238D+01 23 0.483074D+01 -0.134359D-01 0.244253D+01 0.499376D-01 -0.958331D+00 24 -0.202946D+01 0.233190D+00 -0.179220D+01 0.595387D-01 -0.960862D+00 25 -0.620121D+00 0.183983D+00 -0.862938D+00 0.471905D-01 -0.905638D+00 26 -0.442363D-01 0.556222D+01 -0.126284D+00 -0.189054D+01 -0.828397D+00 27 0.148661D-01 -0.538933D+01 0.213451D-01 -0.407401D+01 -0.917652D+00 28 -0.185447D+01 -0.405584D-01 -0.224475D+01 0.128100D+00 -0.321630D+01 29 0.431492D-01 0.413197D-02 0.394647D+00 0.284118D-02 -0.767448D+00 30 -0.939094D-01 -0.317912D-01 0.421558D+00 0.937474D-01 -0.855847D+00 31 -0.150608D+01 0.701238D-01 -0.204357D+01 -0.383697D+00 -0.387657D+00 32 0.191170D+00 -0.337230D-01 0.876551D+00 0.413587D-01 -0.555558D+00 33 -0.372396D-01 0.136495D+01 -0.192081D+00 -0.383458D+01 -0.102203D+01 34 -0.691101D-01 -0.460040D+01 0.330082D-01 -0.303811D+01 -0.735018D+00 35 0.853635D-02 -0.195881D+01 0.213864D-01 -0.218730D+01 -0.649292D+00 36 -0.300513D+00 -0.160949D+00 0.234487D+00 -0.520877D-01 -0.731983D+00 37 -0.144150D+01 -0.197485D+00 -0.161266D+01 -0.970821D-01 -0.271101D+01 38 -0.672905D+00 -0.117050D+00 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-0.281517D+00 -0.381053D+00 54 -0.461411D+00 -0.142513D+00 -0.489357D+00 -0.297781D+00 0.122447D+00 55 -0.974290D+00 -0.511185D+00 0.221768D+00 -0.144910D+01 -0.261759D+00 56 -0.346474D+00 -0.131298D+01 -0.794164D+00 -0.102359D+01 -0.487721D-01 57 0.505055D+00 -0.441259D+00 -0.851295D+00 -0.176387D+01 -0.192786D+00 46 47 48 49 50 46 -0.405283D+00 47 0.782943D-02 0.236362D+00 48 -0.473898D+00 0.323961D-01 -0.294125D+00 49 0.461622D+00 0.369970D-01 0.225033D+01 -0.301900D+00 50 0.283871D-01 0.100928D+01 -0.332149D+00 -0.136442D+01 -0.701441D+00 51 0.679250D+00 0.181604D+01 0.308484D+00 -0.799163D+00 -0.293656D+01 52 0.131372D+00 0.906931D+00 0.170559D+00 -0.806660D+00 -0.106189D+01 53 -0.262240D+00 0.545383D+00 -0.112188D+00 -0.583242D+00 -0.266019D+01 54 0.390930D+00 0.126711D+00 -0.269778D+00 0.617324D-01 -0.160098D-01 55 -0.891384D+00 -0.233502D-01 -0.336663D+00 -0.642452D+00 -0.200171D+01 56 -0.270579D+00 -0.291360D+00 0.699699D+00 -0.427538D+01 -0.597255D+00 57 -0.512321D+00 0.139527D+00 -0.534308D+00 -0.187431D+01 -0.169665D+01 51 52 53 54 55 51 -0.111147D+01 52 -0.182428D+01 -0.102449D+01 53 -0.334674D+01 -0.213139D+01 -0.217402D+01 54 -0.133871D+01 0.776034D+00 -0.233757D+01 0.148570D+01 55 -0.109987D+01 -0.424870D+01 -0.234966D+01 -0.705745D+00 -0.241158D+01 56 -0.137613D+01 -0.435785D+01 -0.366558D+01 -0.724963D+00 -0.618778D+01 57 -0.451699D+01 -0.284319D+01 -0.494964D+01 -0.390851D+01 -0.374745D+01 56 57 56 -0.487097D+01 57 -0.136662D+02 -0.501994D+01 ================================================== 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) | 0.31938D+02 | -0.12974D+02 | 0.43245D+02 -- -- -- -- -- -- 1-1 | 57(1) | | 54(1) | 0.31938D+02 | 0.21351D+02 | 0.15321D+03 -- -- -- -- -- -- 2-2 | 57(2) | | 56(2) | 0.53835D+02 | -0.68483D+01 | 0.76747D+02 -- -- -- -- -- -- 1-1 | 56(1) | | 54(1) | 0.43245D+02 | -0.27151D+02 | 0.15321D+03 -- -- -- -- -- -- 1-1 | 55(1) | | 53(1) | 0.12435D+03 | -0.23819D+02 | 0.19342D+03 -- -- -- -- -- -- 1-1 | 54(1) | | 53(1) | 0.15321D+03 | 0.13155D+02 | 0.19342D+03 -- -- -- -- -- -- 1-1 | 53(1) | | 52(1) | 0.19342D+03 | -0.67463D+01 | 0.24062D+03 -- -- -- -- -- -- 1-1 | 53(1) | | 50(1) | 0.19342D+03 | -0.89597D+01 | 0.27548D+03 -- -- -- -- -- -- 1-1 | 52(1) | | 50(1) | 0.24062D+03 | -0.13594D+02 | 0.27548D+03 -- -- -- -- -- -- 1-1 | 52(1) | | 49(1) | 0.24062D+03 | -0.11149D+02 | 0.32262D+03 -- -- -- -- -- -- 1-1 | 51(1) | | 50(1) | 0.25425D+03 | 0.19670D+02 | 0.27548D+03 -- -- -- -- -- -- 1-1 | 51(1) | | 49(1) | 0.25425D+03 | -0.53400D+01 | 0.32262D+03 -- -- -- -- -- -- 1-2 | 44(1) | | 47(1) 53(1) | 0.69169D+03 | -0.44542D+00 | 0.69080D+03 -- -- -- -- -- -- 1-1 | 44(1) | | 42(1) | 0.69169D+03 | 0.75548D+01 | 0.72593D+03 -- -- -- -- -- -- 1-2 | 43(1) | | 45(1) 57(1) | 0.69583D+03 | 0.21149D+01 | 0.66840D+03 -- -- -- -- -- -- 1-1 | 43(1) | | 41(1) | 0.69583D+03 | -0.66133D+01 | 0.77247D+03 -- -- -- -- -- -- 1-1 | 35(1) | | 33(1) | 0.96628D+03 | 0.12828D+02 | 0.99855D+03 -- -- -- -- -- -- 1-1 | 34(1) | | 33(1) | 0.96461D+03 | 0.59072D+01 | 0.99855D+03 -- -- -- -- -- -- 1-2 | 33(1) | | 42(1) 50(1) | 0.99855D+03 | 0.50505D+00 | 0.10011D+04 -- -- -- -- -- -- 1-1 | 32(1) | | 30(1) | 0.99700D+03 | 0.53825D+01 | 0.10865D+04 -- -- -- -- -- -- 1-2 | 30(1) | | 44(1) 48(1) | 0.10865D+04 | -0.13436D+01 | 0.10899D+04 -- -- -- -- -- -- 1-2 | 29(1) | | 37(1) 52(1) | 0.11554D+04 | 0.22365D+01 | 0.11605D+04 -- -- -- -- -- -- 1-2 | 27(1) | | 35(1) 50(1) | 0.12363D+04 | -0.10293D+01 | 0.12420D+04 -- -- -- -- -- -- 1-2 | 26(1) | | 32(1) 52(1) | 0.12480D+04 | 0.34458D+00 | 0.12373D+04 -- -- -- -- -- -- 1-2 | 25(1) | | 41(1) 47(1) | 0.12531D+04 | -0.22533D+01 | 0.12675D+04 -- -- -- -- -- -- 1-2 | 24(1) | | 32(1) 51(1) | 0.12636D+04 | 0.72456D+00 | 0.12511D+04 -- -- -- -- -- -- 2-2 | 23(2) | | 22(2) | 0.26247D+04 | -0.63890D+01 | 0.26295D+04 -- -- -- -- -- -- 1-2 | 22(1) | | 44(1) 45(1) | 0.13218D+04 | -0.29456D+01 | 0.13277D+04 -- -- -- -- -- -- 1-2 | 20(1) | | 42(1) 43(1) | 0.14203D+04 | -0.39789D+01 | 0.14179D+04 -- -- -- -- -- -- 1-2 | 17(1) | | 39(1) 45(1) | 0.14617D+04 | -0.27768D+00 | 0.14699D+04 -- -- -- -- -- -- 1-1 | 17(1) | | 16(1) | 0.14617D+04 | 0.70449D+01 | 0.14656D+04 -- -- -- -- -- -- 1-1 | 17(1) | | 15(1) | 0.14617D+04 | -0.58587D+01 | 0.14690D+04 -- -- -- -- -- -- 2-2 | 17(2) | | 16(2) | 0.29175D+04 | -0.12301D+02 | 0.29272D+04 -- -- -- -- -- -- 2-2 | 17(2) | | 15(2) | 0.29175D+04 | -0.50755D+01 | 0.29343D+04 -- -- -- -- -- -- 1-1 | 16(1) | | 15(1) | 0.14656D+04 | 0.71647D+01 | 0.14690D+04 -- -- -- -- -- -- 2-2 | 16(2) | | 15(2) | 0.29272D+04 | -0.17799D+02 | 0.29343D+04 -- -- -- -- -- -- 2-2 | 16(2) | | 14(2) | 0.29272D+04 | -0.14283D+02 | 0.29379D+04 -- -- -- -- -- -- 1-1 | 15(1) | | 14(1) | 0.14690D+04 | 0.59423D+01 | 0.14720D+04 -- -- -- -- -- -- 2-2 | 15(2) | | 14(2) | 0.29343D+04 | -0.11048D+02 | 0.29379D+04 -- -- -- -- -- -- 1-2 | 14(1) | | 20(1) 57(1) | 0.14720D+04 | 0.49164D+00 | 0.14536D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 17(2) | 0.28717D+04 | 0.22823D+02 | 0.29175D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 16(2) | 0.28717D+04 | 0.42790D+01 | 0.29272D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 15(2) | 0.28717D+04 | 0.16697D+02 | 0.29343D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 15(1) 17(1) | 0.28717D+04 | 0.13826D+02 | 0.29286D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 15(1) 16(1) | 0.28717D+04 | 0.12536D+02 | 0.29305D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 14(1) 17(1) | 0.28717D+04 | 0.12151D+01 | 0.29323D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 11(1) | 0.28717D+04 | 0.13361D+02 | 0.28825D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 10(1) | 0.28717D+04 | -0.57002D+01 | 0.29014D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 9(1) | 0.28717D+04 | 0.64921D+01 | 0.28860D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 8(1) | 0.28717D+04 | 0.17168D+02 | 0.28907D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 6(1) | 0.28717D+04 | 0.12284D+02 | 0.29245D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 5(1) | 0.28717D+04 | 0.20840D+02 | 0.29206D+04 -- -- -- -- -- -- 2-2 | 13(2) | | 11(2) | 0.56771D+04 | -0.24061D+02 | 0.57269D+04 -- -- -- -- -- -- 2-2 | 13(2) | | 6(2) | 0.56771D+04 | -0.79484D+01 | 0.58024D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 18(2) | 0.28759D+04 | 0.42641D+02 | 0.28565D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 15(2) | 0.28759D+04 | 0.94766D+00 | 0.29343D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 15(1) 16(1) | 0.28759D+04 | -0.23090D+01 | 0.29305D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 11(1) | 0.28759D+04 | 0.85608D+01 | 0.28825D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 4(1) | 0.28759D+04 | 0.59995D+01 | 0.29417D+04 -- -- -- -- -- -- 2-2 | 12(2) | | 7(2) | 0.56963D+04 | -0.59204D+02 | 0.57449D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 16(2) | 0.28825D+04 | -0.86248D+01 | 0.29272D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 16(1) 17(1) | 0.28825D+04 | 0.18839D+02 | 0.29216D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 15(2) | 0.28825D+04 | -0.40368D+01 | 0.29343D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 15(1) 17(1) | 0.28825D+04 | 0.29219D+02 | 0.29286D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 15(1) 16(1) | 0.28825D+04 | -0.11822D+02 | 0.29305D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 14(1) 16(1) | 0.28825D+04 | -0.92343D+00 | 0.29309D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.28825D+04 | 0.38578D+02 | 0.29014D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 9(1) | 0.28825D+04 | 0.59732D+01 | 0.28860D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 6(1) | 0.28825D+04 | -0.12415D+02 | 0.29245D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 5(1) | 0.28825D+04 | 0.15384D+02 | 0.29206D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 10(2) | 0.57269D+04 | -0.10904D+02 | 0.57445D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 6(2) | 0.57269D+04 | -0.18720D+02 | 0.58024D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 5(2) | 0.57269D+04 | -0.25198D+02 | 0.58125D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 16(2) | 0.29014D+04 | -0.99194D+01 | 0.29272D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 15(2) | 0.29014D+04 | -0.61074D+01 | 0.29343D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 15(1) 17(1) | 0.29014D+04 | 0.90992D+01 | 0.29286D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 14(2) | 0.29014D+04 | -0.82580D+01 | 0.29379D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 9(1) | 0.29014D+04 | 0.55740D+01 | 0.28860D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 6(1) | 0.29014D+04 | -0.53917D+01 | 0.29245D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 4(1) | 0.29014D+04 | 0.81992D+01 | 0.29417D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 3(1) | 0.29014D+04 | -0.53157D+01 | 0.29416D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 9(2) | 0.57445D+04 | -0.90398D+01 | 0.57429D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 6(2) | 0.57445D+04 | -0.74037D+01 | 0.58024D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 5(2) | 0.57445D+04 | -0.55609D+01 | 0.58125D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 21(2) | 0.28860D+04 | 0.55809D+02 | 0.27754D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 16(2) | 0.28860D+04 | 0.17570D+02 | 0.29272D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 15(2) | 0.28860D+04 | 0.69770D+01 | 0.29343D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 15(1) 16(1) | 0.28860D+04 | -0.17187D+02 | 0.29305D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 14(2) | 0.28860D+04 | 0.26450D+02 | 0.29379D+04 -- -- -- -- -- -- 1-1 | 9(1) | | 4(1) | 0.28860D+04 | -0.13653D+02 | 0.29417D+04 -- -- -- -- -- -- 1-2 | 8(1) | | 19(2) | 0.28907D+04 | -0.39614D+02 | 0.28321D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 6(1) | 0.28907D+04 | 0.81210D+01 | 0.29245D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 3(1) | 0.28907D+04 | 0.12969D+02 | 0.29416D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 2(1) | 0.28907D+04 | -0.14948D+02 | 0.29391D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 1(1) | 0.28907D+04 | -0.52143D+01 | 0.29451D+04 -- -- -- -- -- -- 2-2 | 8(2) | | 6(2) | 0.57057D+04 | -0.68701D+01 | 0.58024D+04 -- -- -- -- -- -- 1-1 | 7(1) | | 3(1) | 0.29000D+04 | 0.11700D+02 | 0.29416D+04 -- -- -- -- -- -- 2-2 | 7(2) | | 3(2) | 0.57449D+04 | -0.73210D+01 | 0.58508D+04 -- -- -- -- -- -- 1-1 | 6(1) | | 1(1) | 0.29245D+04 | 0.57719D+01 | 0.29451D+04 -- -- -- -- -- -- 2-2 | 6(2) | | 5(2) | 0.58024D+04 | -0.34529D+02 | 0.58125D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 2(1) | 0.29206D+04 | -0.10476D+02 | 0.29391D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 1(1) | 0.29206D+04 | -0.13469D+02 | 0.29451D+04 -- -- -- -- -- -- 1-1 | 4(1) | | 2(1) | 0.29417D+04 | 0.73110D+01 | 0.29391D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 3(2) | 0.58217D+04 | -0.16071D+02 | 0.58508D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 2(2) | 0.58217D+04 | -0.65983D+01 | 0.58281D+04 -- -- -- -- -- -- 1-1 | 3(1) | | 2(1) | 0.29416D+04 | -0.20024D+02 | 0.29391D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 2(2) | 0.58508D+04 | -0.22562D+02 | 0.58281D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 1(2) | 0.58508D+04 | -0.82731D+01 | 0.58126D+04 -- -- -- -- -- -- 1-2 | 2(1) | | 9(1) 57(1) | 0.29391D+04 | 0.31620D+00 | 0.29172D+04 -- -- -- -- -- -- 1-1 | 2(1) | | 1(1) | 0.29391D+04 | 0.51618D+01 | 0.29451D+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 |57(1)> has overlap of 73.6% with state 1 State |56(1)> has overlap of 68.1% with state 2 State |53(1)> has overlap of 76.7% with state 5 State |52(1)> has overlap of 62.4% with state 6 State |51(1)> has overlap of 63.2% with state 7 State |50(1)> has overlap of 73.0% with state 8 State |44(1)> has overlap of 78.1% with state 14 State |35(1)> has overlap of 61.7% with state 23 State |34(1)> has overlap of 71.7% with state 24 State |20(1)> has overlap of 64.3% with state 38 State |16(1)> has overlap of 56.7% with state 44 State |12(1)> has overlap of 57.6% with state 46 State |1(1)> has overlap of 56.5% with state 57 State |43(1);42(1)> has overlap of 64.3% with state 192 State |23(2)> has overlap of 67.5% with state 687 State |22(2)> has overlap of 67.5% with state 723 State |19(2)> has overlap of 72.3% with state 837 State |18(2)> has overlap of 54.8% with state 877 State |13(2)> has overlap of 77.1% with state 1092 State |12(2)> has overlap of 68.8% with state 1138 State |10(2)> has overlap of 60.3% with state 1233 State |9(2)> has overlap of 67.6% with state 1282 State |7(2)> has overlap of 66.3% with state 1383 State |6(2)> has overlap of 50.2% with state 1435 State |5(2)> has overlap of 59.2% with state 1488 State |4(2)> has overlap of 53.1% with state 1653 State |3(2)> has overlap of 73.2% with state 1597 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |17(1)> has overlap of 42.5% with state 41 State |15(1)> has overlap of 48.6% with state 43 State |14(1)> has overlap of 44.5% with state 42 State |13(1)> has overlap of 38.0% with state 47 State |11(1)> has overlap of 37.2% with state 45 State |10(1)> has overlap of 28.0% with state 52 State |9(1)> has overlap of 29.5% with state 49 State |8(1)> has overlap of 27.0% with state 50 State |6(1)> has overlap of 29.8% with state 959 State |5(1)> has overlap of 36.1% with state 918 State |4(1)> has overlap of 40.1% with state 1047 State |3(1)> has overlap of 20.6% with state 54 Highest overlap with available state (21.4% vs 29.9%). State |2(1)> has overlap of 21.4% with state 56 Highest overlap with available state (18.3% vs 18.6%). State |17(2)> has overlap of 18.3% with state 53 Highest overlap with available state (40.9% vs 42.1%). State |17(1);16(1)> has overlap of 40.9% with state 1001 State |16(2)> has overlap of 29.7% with state 1003 State |17(1);15(1)> has overlap of 19.9% with state 48 State |16(1);15(1)> has overlap of 23.9% with state 1002 Highest overlap with available state ( 9.4% vs 29.8%). State |15(2)> has overlap of 9.4% with state 960 State |14(2)> has overlap of 38.1% with state 55 State |11(2)> has overlap of 42.4% with state 1185 Highest overlap with available state (29.9% vs 44.7%). State |2(2)> has overlap of 29.9% with state 1542 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 1(1) 2945.149 2949.586 2(1) 2939.125 2922.668 3(1) 2941.552 2973.847 4(1) 2941.713 2945.545 5(1) 2920.625 2912.818 6(1) 2924.454 2919.755 7(1) 2899.997 2895.639 8(1) 2890.681 2901.241 9(1) 2886.042 2869.787 10(1) 2901.442 2906.467 11(1) 2882.487 2834.930 12(1) 2875.885 2909.254 13(1) 2871.709 2850.470 14(1) 1471.995 1467.375 15(1) 1468.998 1478.602 16(1) 1465.623 1471.117 17(1) 1461.678 1451.219 20(1) 1420.253 1423.219 22(1) 1321.791 1320.577 25(1) 1253.072 1252.727 27(1) 1236.334 1236.152 29(1) 1155.427 1154.582 30(1) 1086.499 1086.321 32(1) 997.004 996.682 33(1) 998.551 1003.905 34(1) 964.612 964.984 35(1) 966.276 960.631 41(1) 772.470 773.037 42(1) 725.929 727.522 43(1) 695.833 695.431 44(1) 691.687 689.887 49(1) 322.616 324.511 50(1) 275.479 290.437 51(1) 254.254 245.972 52(1) 240.616 234.990 53(1) 193.418 201.724 54(1) 153.214 160.494 55(1) 124.350 116.551 56(1) 43.245 41.114 57(1) 31.938 23.337 1(2) 5812.628 5813.211 2(2) 5828.135 5801.745 3(2) 5850.830 5868.528 4(2) 5821.683 5830.736 5(2) 5812.476 5843.199 6(2) 5802.375 5788.551 7(2) 5744.877 5783.733 8(2) 5705.677 5705.004 9(2) 5742.851 5738.106 10(2) 5744.460 5755.689 11(2) 5726.938 5717.445 12(2) 5696.326 5656.526 13(2) 5677.134 5663.917 14(2) 2937.875 2960.262 15(2) 2934.338 2935.810 16(2) 2927.210 2952.112 17(2) 2917.506 2926.555 18(2) 2856.468 2821.098 19(2) 2832.133 2809.955 21(2) 2775.421 2750.564 22(2) 2629.514 2633.944 23(2) 2624.730 2620.300 56(2) 76.747 78.638 57(2) 53.835 51.944 16(1) 15(1) 2930.537 2940.203 17(1) 15(1) 2928.646 2970.435 17(1) 16(1) 2921.551 2923.568 43(1) 42(1) 1417.882 1414.915 45(1) 44(1) 1327.722 1328.937 47(1) 41(1) 1267.456 1267.800 48(1) 44(1) 1089.917 1090.418 50(1) 35(1) 1241.989 1242.170 52(1) 37(1) 1160.497 1161.343 53(1) 47(1) 690.804 691.011 57(1) 45(1) 668.401 668.237 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.03804 ; Kcal/mol = -0.000 ; KJ/mol = -0.000 Coriolis : cm-1 = -1.38672 ; Kcal/mol = -0.004 ; KJ/mol = -0.017 Anharmonic : cm-1 = 28.02806 ; Kcal/mol = 0.080 ; KJ/mol = 0.335 Total X0 : cm-1 = 26.60330 ; Kcal/mol = 0.076 ; KJ/mol = 0.318 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 39514.74201 ; Kcal/mol = 112.978 ; KJ/mol = 472.701 Anharmonic Pot.: cm-1 = -526.11661 ; Kcal/mol = -1.504 ; KJ/mol = -6.294 Watson+Coriolis: cm-1 = 1.40152 ; Kcal/mol = 0.004 ; KJ/mol = 0.017 Total Anharm : cm-1 = 38990.02692 ; Kcal/mol = 111.478 ; KJ/mol = 466.424 ================================================== 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 0.070017 0.044847 0.037299 Ground State 39514.742 38990.027 0.069640 0.044570 0.037070 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) H 1(1) active 3083.419 2949.586 0.069625 0.044560 0.037061 L 2(1) active 3082.389 2922.668 0.069628 0.044562 0.037064 L 3(1) active 3080.484 2973.847 0.069636 0.044567 0.037067 L 4(1) active 3076.467 2945.545 0.069636 0.044563 0.037068 L 5(1) active 3058.354 2912.818 0.069627 0.044575 0.037070 L 6(1) active 3053.170 2919.755 0.069625 0.044569 0.037067 7(1) active 3043.080 2895.639 0.069656 0.044518 0.037040 L 8(1) active 3027.616 2901.241 0.069582 0.044594 0.037065 L 9(1) active 3022.259 2869.787 0.069641 0.044558 0.037065 L 10(1) active 3019.409 2906.467 0.069678 0.044532 0.037050 L 11(1) active 3014.226 2834.930 0.069650 0.044565 0.037067 H 12(1) active 3012.275 2909.254 0.069646 0.044525 0.037046 L 13(1) active 3007.657 2850.470 0.069617 0.044588 0.037073 L 14(1) active 1510.475 1467.375 0.069713 0.044561 0.037066 L 15(1) active 1506.558 1478.602 0.069653 0.044577 0.037077 H 16(1) active 1503.058 1471.117 0.069647 0.044573 0.037086 L 17(1) active 1496.920 1451.219 0.069665 0.044588 0.037073 18(1) active 1456.940 1429.427 0.069645 0.044572 0.037085 19(1) active 1453.837 1418.613 0.069647 0.044582 0.037074 H 20(1) active 1450.283 1423.219 0.069659 0.044572 0.037072 21(1) active 1417.886 1389.388 0.069548 0.044572 0.037041 22(1) active 1351.031 1320.577 0.069612 0.044554 0.037065 23(1) active 1345.341 1316.145 0.069619 0.044550 0.037060 24(1) active 1288.046 1263.619 0.069616 0.044561 0.037064 25(1) active 1283.584 1252.727 0.069635 0.044555 0.037065 26(1) active 1275.661 1248.004 0.069581 0.044606 0.037064 27(1) active 1263.092 1236.152 0.069591 0.044600 0.037085 28(1) active 1225.612 1201.541 0.069601 0.044559 0.037087 29(1) active 1182.184 1154.582 0.069607 0.044552 0.037045 30(1) active 1105.015 1086.321 0.069628 0.044566 0.037075 31(1) active 1052.369 1037.013 0.069609 0.044602 0.037078 32(1) active 1023.997 996.682 0.069601 0.044567 0.037060 33(1) active 1021.153 1003.905 0.069519 0.044647 0.037087 H 34(1) active 981.041 964.984 0.069575 0.044595 0.037083 H 35(1) active 979.308 960.631 0.069542 0.044620 0.037065 36(1) active 953.235 936.890 0.069617 0.044543 0.037066 37(1) active 930.559 919.872 0.069627 0.044573 0.037059 38(1) active 864.098 846.665 0.069699 0.044520 0.037056 39(1) active 850.633 833.891 0.069605 0.044523 0.037059 40(1) active 843.390 827.852 0.069541 0.044519 0.037040 41(1) active 785.196 773.037 0.069645 0.044504 0.037029 42(1) active 738.530 727.522 0.069641 0.044480 0.037011 43(1) active 708.201 695.431 0.069566 0.044511 0.037019 H 44(1) active 706.132 689.887 0.069608 0.044531 0.037044 45(1) active 646.325 636.657 0.069608 0.044494 0.037025 46(1) active 594.047 586.939 0.069614 0.044513 0.037022 47(1) active 498.056 496.841 0.069634 0.044556 0.037066 48(1) active 400.279 398.264 0.069639 0.044526 0.037055 49(1) active 329.063 324.511 0.069678 0.044571 0.037071 H 50(1) active 282.836 290.437 0.069523 0.044625 0.037077 H 51(1) active 263.857 245.972 0.069609 0.044541 0.037056 H 52(1) active 251.530 234.990 0.069746 0.044499 0.037053 H 53(1) active 208.011 201.724 0.069612 0.044578 0.037072 54(1) active 148.068 160.494 0.069727 0.044524 0.037040 55(1) active 143.537 116.551 0.069660 0.044589 0.037067 H 56(1) active 69.423 41.114 0.069654 0.044556 0.037096 H 57(1) active 60.280 23.337 0.069701 0.044635 0.037086 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(2) 6166.837 5813.211 0.069610 0.044551 0.037053 L 2(2) 6164.779 5801.745 0.069616 0.044554 0.037057 H 3(2) 6160.968 5868.528 0.069632 0.044564 0.037064 H 4(2) 6152.935 5830.736 0.069633 0.044556 0.037066 H 5(2) 6116.707 5843.199 0.069614 0.044580 0.037071 H 6(2) 6106.341 5788.551 0.069610 0.044568 0.037065 H 7(2) 6086.159 5783.733 0.069672 0.044467 0.037011 8(2) 6055.231 5705.004 0.069524 0.044618 0.037060 H 9(2) 6044.518 5738.106 0.069642 0.044547 0.037060 H 10(2) 6038.818 5755.689 0.069717 0.044495 0.037030 L 11(2) 6028.453 5717.445 0.069660 0.044560 0.037065 H 12(2) 6024.549 5656.526 0.069653 0.044481 0.037021 H 13(2) 6015.315 5663.917 0.069595 0.044606 0.037075 L 14(2) 3020.951 2960.262 0.069786 0.044552 0.037061 L 15(2) 3013.117 2935.810 0.069667 0.044584 0.037083 L 16(2) 3006.117 2952.112 0.069654 0.044576 0.037103 L 17(2) 2993.841 2926.555 0.069690 0.044606 0.037075 H 18(2) 2913.880 2821.098 0.069650 0.044575 0.037101 H 19(2) 2907.673 2809.955 0.069654 0.044594 0.037077 20(2) 2900.567 2822.829 0.069679 0.044575 0.037074 21(2) 2835.773 2750.564 0.069456 0.044574 0.037013 H 22(2) 2702.062 2633.944 0.069584 0.044539 0.037060 H 23(2) 2690.683 2620.300 0.069598 0.044530 0.037050 24(2) 2576.093 2524.126 0.069592 0.044551 0.037058 25(2) 2567.169 2502.240 0.069630 0.044540 0.037060 26(2) 2551.322 2486.348 0.069522 0.044643 0.037058 27(2) 2526.183 2468.445 0.069541 0.044631 0.037100 28(2) 2451.223 2400.727 0.069562 0.044548 0.037105 29(2) 2364.369 2305.393 0.069573 0.044533 0.037020 30(2) 2210.030 2170.725 0.069616 0.044563 0.037079 31(2) 2104.738 2073.366 0.069578 0.044634 0.037087 32(2) 2047.994 1987.772 0.069563 0.044565 0.037051 33(2) 2042.306 1990.500 0.069398 0.044724 0.037105 34(2) 1962.083 1928.727 0.069509 0.044620 0.037097 35(2) 1958.616 1929.654 0.069444 0.044671 0.037061 36(2) 1906.469 1872.018 0.069593 0.044516 0.037061 37(2) 1861.118 1839.960 0.069615 0.044576 0.037048 38(2) 1728.195 1691.668 0.069758 0.044471 0.037041 39(2) 1701.266 1665.592 0.069570 0.044476 0.037047 40(2) 1686.779 1653.462 0.069442 0.044468 0.037011 41(2) 1570.392 1542.955 0.069650 0.044438 0.036988 42(2) 1477.060 1450.388 0.069643 0.044391 0.036952 43(2) 1416.402 1389.384 0.069492 0.044452 0.036969 44(2) 1412.264 1379.939 0.069575 0.044492 0.037018 45(2) 1292.650 1273.548 0.069577 0.044418 0.036981 46(2) 1188.094 1173.067 0.069588 0.044455 0.036973 47(2) 996.111 994.154 0.069627 0.044543 0.037062 48(2) 800.558 795.940 0.069638 0.044482 0.037040 49(2) 658.127 644.627 0.069716 0.044573 0.037071 50(2) 565.671 549.555 0.069407 0.044681 0.037084 51(2) 527.715 506.285 0.069577 0.044512 0.037041 52(2) 503.060 479.184 0.069853 0.044428 0.037037 53(2) 416.021 382.487 0.069584 0.044586 0.037074 54(2) 296.136 309.400 0.069814 0.044478 0.037010 55(2) 287.074 243.877 0.069680 0.044607 0.037064 56(2) 138.847 78.638 0.069669 0.044542 0.037121 57(2) 120.561 51.944 0.069762 0.044700 0.037103 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6165.808 5881.556 0.069613 0.044553 0.037055 3(1) 1(1) 6163.903 5870.191 0.069621 0.044557 0.037058 3(1) 2(1) 6162.873 5835.441 0.069624 0.044559 0.037061 4(1) 1(1) 6159.886 5883.874 0.069621 0.044554 0.037060 4(1) 2(1) 6158.857 5870.423 0.069624 0.044555 0.037062 4(1) 3(1) 6156.951 5859.154 0.069632 0.044560 0.037065 5(1) 1(1) 6141.772 5858.310 0.069612 0.044565 0.037062 5(1) 2(1) 6140.743 5851.727 0.069615 0.044567 0.037064 5(1) 3(1) 6138.838 5859.451 0.069623 0.044572 0.037067 5(1) 4(1) 6134.821 5862.181 0.069623 0.044568 0.037069 6(1) 1(1) 6136.589 5866.892 0.069610 0.044559 0.037059 6(1) 2(1) 6135.560 5859.801 0.069613 0.044561 0.037061 6(1) 3(1) 6133.655 5864.846 0.069621 0.044566 0.037065 6(1) 4(1) 6129.638 5866.187 0.069621 0.044562 0.037066 6(1) 5(1) 6111.524 5777.933 0.069612 0.044574 0.037068 7(1) 1(1) 6126.498 5844.295 0.069641 0.044509 0.037032 7(1) 2(1) 6125.469 5833.852 0.069644 0.044511 0.037034 7(1) 3(1) 6123.564 5826.373 0.069652 0.044515 0.037037 7(1) 4(1) 6119.547 5837.620 0.069653 0.044512 0.037038 7(1) 5(1) 6101.433 5820.641 0.069643 0.044523 0.037041 7(1) 6(1) 6096.250 5824.480 0.069641 0.044517 0.037038 8(1) 1(1) 6111.034 5834.746 0.069567 0.044584 0.037056 8(1) 2(1) 6110.005 5786.478 0.069570 0.044586 0.037058 8(1) 3(1) 6108.100 5819.462 0.069578 0.044591 0.037062 8(1) 4(1) 6104.083 5831.659 0.069578 0.044587 0.037063 8(1) 5(1) 6085.969 5803.013 0.069569 0.044599 0.037065 8(1) 6(1) 6080.786 5802.008 0.069567 0.044593 0.037062 8(1) 7(1) 6070.695 5790.675 0.069598 0.044542 0.037035 9(1) 1(1) 6105.677 5824.412 0.069626 0.044549 0.037056 9(1) 2(1) 6104.648 5809.964 0.069629 0.044551 0.037059 9(1) 3(1) 6102.743 5783.901 0.069637 0.044556 0.037062 9(1) 4(1) 6098.726 5761.204 0.069638 0.044552 0.037063 9(1) 5(1) 6080.613 5805.623 0.069628 0.044563 0.037065 9(1) 6(1) 6075.429 5809.019 0.069626 0.044557 0.037062 9(1) 7(1) 6065.338 5779.640 0.069657 0.044507 0.037035 9(1) 8(1) 6049.874 5776.638 0.069583 0.044583 0.037060 10(1) 1(1) 6102.828 5811.972 0.069663 0.044523 0.037042 10(1) 2(1) 6101.798 5839.033 0.069667 0.044525 0.037044 10(1) 3(1) 6099.893 5836.561 0.069675 0.044530 0.037047 10(1) 4(1) 6095.876 5837.119 0.069675 0.044526 0.037048 10(1) 5(1) 6077.763 5811.734 0.069665 0.044537 0.037050 10(1) 6(1) 6072.579 5811.898 0.069663 0.044531 0.037048 10(1) 7(1) 6062.489 5800.618 0.069695 0.044481 0.037020 10(1) 8(1) 6047.025 5792.070 0.069620 0.044557 0.037045 10(1) 9(1) 6041.668 5769.452 0.069680 0.044521 0.037045 11(1) 1(1) 6097.645 5822.697 0.069635 0.044555 0.037059 11(1) 2(1) 6096.616 5820.809 0.069638 0.044557 0.037061 11(1) 3(1) 6094.711 5823.874 0.069646 0.044562 0.037065 11(1) 4(1) 6090.694 5824.219 0.069647 0.044558 0.037066 11(1) 5(1) 6072.580 5756.913 0.069637 0.044570 0.037068 11(1) 6(1) 6067.397 5773.466 0.069635 0.044564 0.037065 11(1) 7(1) 6057.306 5782.243 0.069666 0.044513 0.037038 11(1) 8(1) 6041.842 5770.793 0.069592 0.044589 0.037062 11(1) 9(1) 6036.485 5766.465 0.069651 0.044554 0.037062 11(1) 10(1) 6033.635 5761.694 0.069689 0.044528 0.037048 12(1) 1(1) 6095.693 5820.578 0.069631 0.044516 0.037037 12(1) 2(1) 6094.664 5812.060 0.069634 0.044518 0.037039 12(1) 3(1) 6092.759 5808.478 0.069642 0.044522 0.037043 12(1) 4(1) 6088.742 5815.521 0.069643 0.044519 0.037044 12(1) 5(1) 6070.628 5796.431 0.069633 0.044530 0.037046 12(1) 6(1) 6065.445 5800.292 0.069631 0.044524 0.037043 12(1) 7(1) 6055.354 5666.710 0.069663 0.044474 0.037016 12(1) 8(1) 6039.890 5766.543 0.069588 0.044549 0.037040 12(1) 9(1) 6034.534 5760.410 0.069648 0.044514 0.037041 12(1) 10(1) 6031.684 5776.955 0.069685 0.044488 0.037026 12(1) 11(1) 6026.501 5758.006 0.069657 0.044520 0.037043 13(1) 1(1) 6091.076 5815.027 0.069602 0.044579 0.037064 13(1) 2(1) 6090.047 5807.086 0.069605 0.044580 0.037066 13(1) 3(1) 6088.142 5812.169 0.069613 0.044585 0.037070 13(1) 4(1) 6084.125 5813.383 0.069614 0.044581 0.037071 13(1) 5(1) 6066.011 5754.997 0.069604 0.044593 0.037073 13(1) 6(1) 6060.828 5785.122 0.069602 0.044587 0.037070 13(1) 7(1) 6050.737 5771.644 0.069633 0.044536 0.037043 13(1) 8(1) 6035.273 5758.181 0.069559 0.044612 0.037067 13(1) 9(1) 6029.916 5757.476 0.069619 0.044577 0.037068 13(1) 10(1) 6027.066 5770.350 0.069656 0.044551 0.037053 13(1) 11(1) 6021.884 5705.867 0.069627 0.044583 0.037070 13(1) 12(1) 6019.932 5747.373 0.069624 0.044544 0.037048 14(1) 1(1) 4593.894 4416.893 0.069698 0.044551 0.037057 14(1) 2(1) 4592.865 4410.070 0.069701 0.044553 0.037059 14(1) 3(1) 4590.960 4411.395 0.069709 0.044558 0.037063 14(1) 4(1) 4586.943 4401.758 0.069710 0.044554 0.037064 14(1) 5(1) 4568.829 4392.579 0.069700 0.044566 0.037066 14(1) 6(1) 4563.646 4396.482 0.069698 0.044560 0.037063 14(1) 7(1) 4553.555 4372.283 0.069729 0.044509 0.037036 14(1) 8(1) 4538.091 4362.835 0.069655 0.044585 0.037060 14(1) 9(1) 4532.734 4342.429 0.069714 0.044550 0.037061 14(1) 10(1) 4529.884 4372.286 0.069752 0.044524 0.037046 14(1) 11(1) 4524.702 4355.289 0.069723 0.044556 0.037063 14(1) 12(1) 4522.750 4347.338 0.069720 0.044516 0.037041 14(1) 13(1) 4518.133 4342.623 0.069690 0.044579 0.037068 15(1) 1(1) 4589.977 4413.525 0.069638 0.044568 0.037068 15(1) 2(1) 4588.948 4407.024 0.069641 0.044569 0.037070 15(1) 3(1) 4587.042 4408.347 0.069649 0.044574 0.037074 15(1) 4(1) 4583.026 4409.501 0.069650 0.044570 0.037075 15(1) 5(1) 4564.912 4383.982 0.069640 0.044582 0.037077 15(1) 6(1) 4559.729 4393.588 0.069638 0.044576 0.037074 15(1) 7(1) 4549.638 4368.832 0.069669 0.044526 0.037047 15(1) 8(1) 4534.174 4361.070 0.069595 0.044601 0.037072 15(1) 9(1) 4528.817 4351.485 0.069655 0.044566 0.037072 15(1) 10(1) 4525.967 4369.585 0.069692 0.044540 0.037057 15(1) 11(1) 4520.785 4342.222 0.069663 0.044572 0.037074 15(1) 12(1) 4518.833 4344.818 0.069660 0.044533 0.037052 15(1) 13(1) 4514.216 4330.878 0.069631 0.044595 0.037079 15(1) 14(1) 3017.034 2937.703 0.069726 0.044568 0.037072 16(1) 1(1) 4586.477 4410.293 0.069632 0.044564 0.037078 16(1) 2(1) 4585.448 4402.764 0.069635 0.044565 0.037080 16(1) 3(1) 4583.543 4401.784 0.069643 0.044570 0.037084 16(1) 4(1) 4579.526 4404.311 0.069644 0.044566 0.037085 16(1) 5(1) 4561.412 4383.577 0.069634 0.044578 0.037087 16(1) 6(1) 4556.229 4389.481 0.069632 0.044572 0.037084 16(1) 7(1) 4546.138 4364.992 0.069663 0.044522 0.037057 16(1) 8(1) 4530.674 4356.654 0.069589 0.044597 0.037081 16(1) 9(1) 4525.317 4344.019 0.069648 0.044562 0.037081 16(1) 10(1) 4522.467 4365.965 0.069686 0.044536 0.037067 16(1) 11(1) 4517.285 4342.234 0.069657 0.044568 0.037084 16(1) 12(1) 4515.333 4342.883 0.069654 0.044529 0.037062 16(1) 13(1) 4510.716 4334.847 0.069624 0.044591 0.037089 16(1) 14(1) 3013.534 2930.944 0.069720 0.044564 0.037082 L 16(1) 15(1) 3009.617 2940.203 0.069660 0.044580 0.037093 17(1) 1(1) 4580.339 4406.553 0.069650 0.044578 0.037064 17(1) 2(1) 4579.310 4400.359 0.069653 0.044580 0.037066 17(1) 3(1) 4577.404 4402.716 0.069661 0.044585 0.037070 17(1) 4(1) 4573.388 4403.187 0.069661 0.044581 0.037071 17(1) 5(1) 4555.274 4374.797 0.069652 0.044593 0.037073 17(1) 6(1) 4550.091 4382.926 0.069650 0.044587 0.037070 17(1) 7(1) 4540.000 4361.640 0.069681 0.044536 0.037043 17(1) 8(1) 4524.536 4353.012 0.069607 0.044612 0.037067 17(1) 9(1) 4519.179 4350.597 0.069666 0.044577 0.037068 17(1) 10(1) 4516.329 4364.587 0.069703 0.044551 0.037053 17(1) 11(1) 4511.147 4334.030 0.069675 0.044583 0.037070 17(1) 12(1) 4509.195 4337.910 0.069671 0.044543 0.037048 17(1) 13(1) 4504.578 4318.793 0.069642 0.044606 0.037075 17(1) 14(1) 3007.396 2932.236 0.069738 0.044579 0.037068 L 17(1) 15(1) 3003.479 2970.435 0.069678 0.044595 0.037079 L 17(1) 16(1) 2999.979 2923.568 0.069672 0.044591 0.037089 18(1) 1(1) 4540.359 4374.022 0.069630 0.044563 0.037077 18(1) 2(1) 4539.329 4367.726 0.069633 0.044564 0.037079 18(1) 3(1) 4537.424 4369.284 0.069641 0.044569 0.037082 18(1) 4(1) 4533.407 4371.120 0.069641 0.044565 0.037083 18(1) 5(1) 4515.294 4350.055 0.069632 0.044577 0.037086 18(1) 6(1) 4510.110 4353.888 0.069630 0.044571 0.037083 18(1) 7(1) 4500.019 4312.783 0.069661 0.044521 0.037056 18(1) 8(1) 4484.555 4320.166 0.069587 0.044596 0.037080 18(1) 9(1) 4479.199 4315.331 0.069646 0.044561 0.037080 18(1) 10(1) 4476.349 4330.906 0.069683 0.044535 0.037065 18(1) 11(1) 4471.166 4311.926 0.069655 0.044567 0.037083 18(1) 12(1) 4469.215 4278.508 0.069651 0.044528 0.037061 18(1) 13(1) 4464.597 4301.140 0.069622 0.044590 0.037088 18(1) 14(1) 2967.415 2900.908 0.069718 0.044563 0.037081 18(1) 15(1) 2963.498 2898.331 0.069658 0.044580 0.037092 18(1) 16(1) 2959.998 2894.663 0.069652 0.044575 0.037102 18(1) 17(1) 2953.860 2891.126 0.069670 0.044590 0.037088 19(1) 1(1) 4537.255 4363.464 0.069632 0.044572 0.037065 19(1) 2(1) 4536.226 4344.982 0.069635 0.044574 0.037067 19(1) 3(1) 4534.321 4356.301 0.069643 0.044579 0.037071 19(1) 4(1) 4530.304 4359.960 0.069643 0.044575 0.037072 19(1) 5(1) 4512.190 4338.750 0.069634 0.044587 0.037074 19(1) 6(1) 4507.007 4342.855 0.069632 0.044581 0.037071 19(1) 7(1) 4496.916 4318.341 0.069663 0.044530 0.037044 19(1) 8(1) 4481.452 4285.938 0.069589 0.044606 0.037068 19(1) 9(1) 4476.095 4304.617 0.069648 0.044571 0.037069 19(1) 10(1) 4473.246 4320.074 0.069686 0.044545 0.037054 19(1) 11(1) 4468.063 4301.302 0.069657 0.044577 0.037071 19(1) 12(1) 4466.111 4294.632 0.069654 0.044537 0.037049 19(1) 13(1) 4461.494 4289.864 0.069624 0.044600 0.037076 19(1) 14(1) 2964.312 2890.123 0.069720 0.044573 0.037069 19(1) 15(1) 2960.395 2885.778 0.069660 0.044589 0.037080 19(1) 16(1) 2956.895 2883.541 0.069654 0.044585 0.037090 19(1) 17(1) 2950.757 2879.568 0.069672 0.044600 0.037076 19(1) 18(1) 2910.777 2846.903 0.069652 0.044584 0.037089 20(1) 1(1) 4533.702 4351.014 0.069644 0.044563 0.037063 20(1) 2(1) 4532.673 4359.347 0.069648 0.044564 0.037065 20(1) 3(1) 4530.768 4360.907 0.069656 0.044569 0.037069 20(1) 4(1) 4526.751 4361.923 0.069656 0.044565 0.037070 20(1) 5(1) 4508.637 4340.623 0.069646 0.044577 0.037072 20(1) 6(1) 4503.454 4344.568 0.069644 0.044571 0.037069 20(1) 7(1) 4493.363 4319.750 0.069676 0.044521 0.037042 20(1) 8(1) 4477.899 4310.962 0.069601 0.044596 0.037067 20(1) 9(1) 4472.542 4306.541 0.069661 0.044561 0.037067 20(1) 10(1) 4469.692 4323.695 0.069698 0.044535 0.037052 20(1) 11(1) 4464.510 4302.177 0.069670 0.044567 0.037069 20(1) 12(1) 4462.558 4296.426 0.069666 0.044528 0.037048 20(1) 13(1) 4457.941 4291.941 0.069637 0.044590 0.037075 20(1) 14(1) 2960.759 2892.244 0.069733 0.044563 0.037067 20(1) 15(1) 2956.842 2887.298 0.069673 0.044580 0.037079 20(1) 16(1) 2953.342 2885.604 0.069667 0.044575 0.037088 20(1) 17(1) 2947.204 2881.372 0.069684 0.044590 0.037075 20(1) 18(1) 2907.223 2847.403 0.069664 0.044575 0.037087 20(1) 19(1) 2904.120 2838.894 0.069667 0.044584 0.037076 21(1) 1(1) 4501.305 4334.278 0.069533 0.044563 0.037033 21(1) 2(1) 4500.276 4326.959 0.069536 0.044564 0.037035 21(1) 3(1) 4498.371 4327.252 0.069544 0.044569 0.037039 21(1) 4(1) 4494.354 4325.810 0.069544 0.044565 0.037040 21(1) 5(1) 4476.240 4310.053 0.069535 0.044577 0.037042 21(1) 6(1) 4471.057 4313.897 0.069533 0.044571 0.037039 21(1) 7(1) 4460.966 4289.056 0.069564 0.044521 0.037012 21(1) 8(1) 4445.502 4280.056 0.069490 0.044596 0.037036 21(1) 9(1) 4440.145 4257.368 0.069549 0.044561 0.037036 21(1) 10(1) 4437.295 4292.817 0.069586 0.044535 0.037022 21(1) 11(1) 4432.113 4271.945 0.069558 0.044567 0.037039 21(1) 12(1) 4430.161 4265.210 0.069554 0.044528 0.037017 21(1) 13(1) 4425.544 4261.208 0.069525 0.044590 0.037044 21(1) 14(1) 2928.362 2856.876 0.069621 0.044563 0.037037 21(1) 15(1) 2924.445 2857.071 0.069561 0.044579 0.037048 21(1) 16(1) 2920.945 2851.704 0.069555 0.044575 0.037058 21(1) 17(1) 2914.807 2850.861 0.069573 0.044590 0.037044 21(1) 18(1) 2874.826 2818.325 0.069553 0.044574 0.037057 21(1) 19(1) 2871.723 2807.576 0.069555 0.044584 0.037045 21(1) 20(1) 2868.170 2809.530 0.069567 0.044575 0.037043 22(1) 1(1) 4434.449 4266.083 0.069597 0.044545 0.037056 22(1) 2(1) 4433.420 4260.158 0.069600 0.044547 0.037059 22(1) 3(1) 4431.515 4263.107 0.069608 0.044551 0.037062 22(1) 4(1) 4427.498 4263.508 0.069609 0.044548 0.037063 22(1) 5(1) 4409.385 4241.265 0.069599 0.044559 0.037065 22(1) 6(1) 4404.201 4246.778 0.069597 0.044553 0.037062 22(1) 7(1) 4394.110 4221.779 0.069628 0.044503 0.037035 22(1) 8(1) 4378.646 4212.385 0.069554 0.044578 0.037060 22(1) 9(1) 4373.290 4207.862 0.069613 0.044543 0.037060 22(1) 10(1) 4370.440 4223.452 0.069651 0.044517 0.037045 22(1) 11(1) 4365.257 4207.201 0.069622 0.044549 0.037062 22(1) 12(1) 4363.306 4197.675 0.069619 0.044510 0.037041 22(1) 13(1) 4358.688 4199.468 0.069590 0.044573 0.037068 22(1) 14(1) 2861.506 2793.855 0.069685 0.044545 0.037060 22(1) 15(1) 2857.589 2789.457 0.069625 0.044562 0.037072 22(1) 16(1) 2854.089 2786.924 0.069619 0.044558 0.037081 22(1) 17(1) 2847.951 2782.028 0.069637 0.044572 0.037068 22(1) 18(1) 2807.971 2751.300 0.069617 0.044557 0.037080 22(1) 19(1) 2804.867 2739.713 0.069619 0.044566 0.037069 22(1) 20(1) 2801.314 2741.439 0.069632 0.044557 0.037067 22(1) 21(1) 2768.917 2711.255 0.069520 0.044557 0.037036 23(1) 1(1) 4428.760 4260.614 0.069604 0.044540 0.037052 23(1) 2(1) 4427.731 4254.851 0.069607 0.044542 0.037054 23(1) 3(1) 4425.825 4257.533 0.069615 0.044547 0.037057 23(1) 4(1) 4421.809 4257.856 0.069615 0.044543 0.037058 23(1) 5(1) 4403.695 4233.956 0.069606 0.044555 0.037060 23(1) 6(1) 4398.512 4238.599 0.069604 0.044549 0.037058 23(1) 7(1) 4388.421 4216.127 0.069635 0.044498 0.037030 23(1) 8(1) 4372.957 4206.726 0.069561 0.044574 0.037055 23(1) 9(1) 4367.600 4202.212 0.069620 0.044539 0.037055 23(1) 10(1) 4364.750 4218.088 0.069658 0.044513 0.037040 23(1) 11(1) 4359.568 4203.462 0.069629 0.044545 0.037058 23(1) 12(1) 4357.616 4192.016 0.069625 0.044505 0.037036 23(1) 13(1) 4352.999 4190.297 0.069596 0.044568 0.037063 23(1) 14(1) 2855.817 2788.190 0.069692 0.044541 0.037056 23(1) 15(1) 2851.900 2784.185 0.069632 0.044557 0.037067 23(1) 16(1) 2848.400 2781.458 0.069626 0.044553 0.037077 23(1) 17(1) 2842.262 2777.008 0.069644 0.044568 0.037063 23(1) 18(1) 2802.281 2745.654 0.069624 0.044552 0.037075 23(1) 19(1) 2799.178 2734.309 0.069626 0.044562 0.037064 23(1) 20(1) 2795.625 2735.906 0.069639 0.044552 0.037062 23(1) 21(1) 2763.228 2705.585 0.069527 0.044552 0.037032 23(1) 22(1) 2696.372 2625.602 0.069591 0.044534 0.037055 24(1) 1(1) 4371.465 4208.301 0.069601 0.044551 0.037056 24(1) 2(1) 4370.436 4202.213 0.069604 0.044553 0.037058 24(1) 3(1) 4368.530 4204.992 0.069612 0.044558 0.037061 24(1) 4(1) 4364.514 4205.258 0.069612 0.044554 0.037062 24(1) 5(1) 4346.400 4183.131 0.069603 0.044566 0.037065 24(1) 6(1) 4341.217 4186.657 0.069601 0.044560 0.037062 24(1) 7(1) 4331.126 4163.462 0.069632 0.044509 0.037034 24(1) 8(1) 4315.662 4152.884 0.069558 0.044585 0.037059 24(1) 9(1) 4310.305 4149.439 0.069617 0.044549 0.037059 24(1) 10(1) 4307.455 4163.463 0.069655 0.044523 0.037044 24(1) 11(1) 4302.273 4144.034 0.069626 0.044556 0.037062 24(1) 12(1) 4300.321 4139.695 0.069623 0.044516 0.037040 24(1) 13(1) 4295.704 4133.495 0.069593 0.044579 0.037067 24(1) 14(1) 2798.522 2735.632 0.069689 0.044552 0.037060 24(1) 15(1) 2794.605 2731.614 0.069629 0.044568 0.037071 24(1) 16(1) 2791.105 2728.805 0.069623 0.044564 0.037081 24(1) 17(1) 2784.967 2724.626 0.069641 0.044579 0.037067 24(1) 18(1) 2744.986 2693.011 0.069621 0.044563 0.037079 24(1) 19(1) 2741.883 2681.166 0.069623 0.044573 0.037068 24(1) 20(1) 2738.330 2682.381 0.069636 0.044563 0.037066 24(1) 21(1) 2705.933 2652.959 0.069524 0.044563 0.037036 24(1) 22(1) 2639.077 2581.439 0.069588 0.044545 0.037059 24(1) 23(1) 2633.388 2575.031 0.069595 0.044541 0.037054 25(1) 1(1) 4367.003 4197.442 0.069620 0.044545 0.037056 25(1) 2(1) 4365.974 4191.606 0.069623 0.044547 0.037059 25(1) 3(1) 4364.069 4194.413 0.069631 0.044552 0.037062 25(1) 4(1) 4360.052 4194.776 0.069632 0.044548 0.037063 25(1) 5(1) 4341.938 4172.440 0.069622 0.044560 0.037065 25(1) 6(1) 4336.755 4175.637 0.069620 0.044554 0.037063 25(1) 7(1) 4326.664 4152.981 0.069651 0.044503 0.037035 25(1) 8(1) 4311.200 4144.073 0.069577 0.044579 0.037060 25(1) 9(1) 4305.843 4139.161 0.069636 0.044544 0.037060 25(1) 10(1) 4302.993 4155.041 0.069674 0.044518 0.037045 25(1) 11(1) 4297.811 4134.939 0.069645 0.044550 0.037063 25(1) 12(1) 4295.859 4129.141 0.069642 0.044510 0.037041 25(1) 13(1) 4291.242 4123.919 0.069613 0.044573 0.037068 25(1) 14(1) 2794.060 2725.114 0.069708 0.044546 0.037061 25(1) 15(1) 2790.143 2721.164 0.069649 0.044562 0.037072 25(1) 16(1) 2786.643 2718.376 0.069642 0.044558 0.037081 25(1) 17(1) 2780.505 2713.618 0.069660 0.044573 0.037068 25(1) 18(1) 2740.524 2682.503 0.069640 0.044557 0.037080 25(1) 19(1) 2737.421 2670.778 0.069642 0.044567 0.037069 25(1) 20(1) 2733.868 2672.649 0.069655 0.044557 0.037067 25(1) 21(1) 2701.471 2642.462 0.069543 0.044557 0.037037 25(1) 22(1) 2634.615 2571.802 0.069607 0.044539 0.037060 25(1) 23(1) 2628.926 2562.444 0.069614 0.044535 0.037055 25(1) 24(1) 2571.631 2513.282 0.069611 0.044546 0.037059 26(1) 1(1) 4359.080 4193.170 0.069566 0.044597 0.037056 26(1) 2(1) 4358.050 4187.116 0.069569 0.044599 0.037058 26(1) 3(1) 4356.145 4189.464 0.069577 0.044603 0.037061 26(1) 4(1) 4352.128 4188.797 0.069578 0.044600 0.037062 26(1) 5(1) 4334.015 4168.578 0.069568 0.044611 0.037065 26(1) 6(1) 4328.831 4172.363 0.069566 0.044605 0.037062 26(1) 7(1) 4318.740 4145.262 0.069597 0.044555 0.037034 26(1) 8(1) 4303.276 4138.617 0.069523 0.044630 0.037059 26(1) 9(1) 4297.920 4133.467 0.069582 0.044595 0.037059 26(1) 10(1) 4295.070 4149.500 0.069620 0.044569 0.037044 26(1) 11(1) 4289.887 4130.435 0.069591 0.044601 0.037062 26(1) 12(1) 4287.936 4129.440 0.069588 0.044562 0.037040 26(1) 13(1) 4283.318 4119.576 0.069558 0.044624 0.037067 26(1) 14(1) 2786.136 2718.098 0.069654 0.044597 0.037060 26(1) 15(1) 2782.219 2716.163 0.069594 0.044614 0.037071 26(1) 16(1) 2778.719 2711.645 0.069588 0.044610 0.037081 26(1) 17(1) 2772.581 2709.478 0.069606 0.044624 0.037067 26(1) 18(1) 2732.601 2675.636 0.069586 0.044609 0.037079 26(1) 19(1) 2729.498 2666.500 0.069588 0.044618 0.037068 26(1) 20(1) 2725.944 2668.227 0.069601 0.044609 0.037066 26(1) 21(1) 2693.547 2634.645 0.069489 0.044609 0.037036 26(1) 22(1) 2626.692 2569.515 0.069553 0.044591 0.037059 26(1) 23(1) 2621.002 2563.800 0.069560 0.044586 0.037054 26(1) 24(1) 2563.707 2510.556 0.069557 0.044597 0.037058 26(1) 25(1) 2559.245 2500.118 0.069576 0.044591 0.037059 27(1) 1(1) 4346.510 4181.458 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24(1) 2309.199 2261.746 0.069495 0.044638 0.037082 33(1) 25(1) 2304.737 2251.182 0.069514 0.044632 0.037082 33(1) 26(1) 2296.814 2242.513 0.069460 0.044684 0.037082 33(1) 27(1) 2284.244 2230.911 0.069470 0.044678 0.037103 33(1) 28(1) 2246.765 2199.836 0.069480 0.044636 0.037105 33(1) 29(1) 2203.337 2153.746 0.069486 0.044629 0.037062 33(1) 30(1) 2126.168 2084.937 0.069507 0.044644 0.037092 33(1) 31(1) 2073.522 2034.194 0.069488 0.044679 0.037096 33(1) 32(1) 2045.150 1995.173 0.069481 0.044645 0.037078 34(1) 1(1) 4064.460 3909.633 0.069560 0.044585 0.037075 34(1) 2(1) 4063.431 3902.978 0.069563 0.044587 0.037077 34(1) 3(1) 4061.526 3904.680 0.069571 0.044592 0.037080 34(1) 4(1) 4057.509 3904.669 0.069571 0.044588 0.037082 34(1) 5(1) 4039.395 3885.200 0.069562 0.044600 0.037084 34(1) 6(1) 4034.212 3889.001 0.069560 0.044594 0.037081 34(1) 7(1) 4024.121 3861.108 0.069591 0.044543 0.037054 34(1) 8(1) 4008.657 3855.197 0.069517 0.044619 0.037078 34(1) 9(1) 4003.300 3849.311 0.069576 0.044584 0.037078 34(1) 10(1) 4000.450 3866.043 0.069613 0.044558 0.037064 34(1) 11(1) 3995.268 3847.030 0.069585 0.044590 0.037081 34(1) 12(1) 3993.316 3835.896 0.069581 0.044550 0.037059 34(1) 13(1) 3988.699 3836.355 0.069552 0.044613 0.037086 34(1) 14(1) 2491.517 2433.569 0.069648 0.044586 0.037079 34(1) 15(1) 2487.600 2432.875 0.069588 0.044602 0.037090 34(1) 16(1) 2484.100 2428.377 0.069582 0.044598 0.037100 34(1) 17(1) 2477.962 2426.039 0.069600 0.044613 0.037086 34(1) 18(1) 2437.981 2391.863 0.069580 0.044597 0.037099 34(1) 19(1) 2434.878 2383.041 0.069582 0.044607 0.037087 34(1) 20(1) 2431.325 2384.884 0.069594 0.044597 0.037085 34(1) 21(1) 2398.928 2352.329 0.069483 0.044597 0.037055 34(1) 22(1) 2332.072 2286.395 0.069547 0.044579 0.037078 34(1) 23(1) 2326.383 2280.757 0.069554 0.044575 0.037074 34(1) 24(1) 2269.088 2228.093 0.069551 0.044586 0.037078 34(1) 25(1) 2264.626 2217.541 0.069570 0.044580 0.037078 34(1) 26(1) 2256.702 2209.832 0.069516 0.044631 0.037078 34(1) 27(1) 2244.133 2197.468 0.069525 0.044625 0.037099 34(1) 28(1) 2206.653 2166.081 0.069536 0.044584 0.037101 34(1) 29(1) 2163.226 2119.922 0.069541 0.044577 0.037058 34(1) 30(1) 2086.057 2051.137 0.069563 0.044592 0.037088 34(1) 31(1) 2033.411 2002.200 0.069544 0.044627 0.037092 34(1) 32(1) 2005.038 1961.440 0.069536 0.044592 0.037074 34(1) 33(1) 2002.194 1961.250 0.069454 0.044672 0.037101 35(1) 1(1) 4062.727 3911.447 0.069527 0.044611 0.037057 35(1) 2(1) 4061.697 3905.456 0.069530 0.044613 0.037059 35(1) 3(1) 4059.792 3908.065 0.069538 0.044617 0.037063 35(1) 4(1) 4055.775 3907.023 0.069539 0.044614 0.037064 35(1) 5(1) 4037.662 3886.913 0.069529 0.044625 0.037066 35(1) 6(1) 4032.479 3890.736 0.069527 0.044619 0.037063 35(1) 7(1) 4022.388 3864.046 0.069558 0.044569 0.037036 35(1) 8(1) 4006.924 3856.928 0.069484 0.044644 0.037060 35(1) 9(1) 4001.567 3851.852 0.069543 0.044609 0.037060 35(1) 10(1) 3998.717 3867.759 0.069581 0.044583 0.037046 35(1) 11(1) 3993.535 3848.771 0.069552 0.044615 0.037063 35(1) 12(1) 3991.583 3840.202 0.069549 0.044576 0.037041 35(1) 13(1) 3986.966 3838.007 0.069520 0.044639 0.037068 35(1) 14(1) 2489.784 2436.084 0.069615 0.044611 0.037061 35(1) 15(1) 2485.867 2434.625 0.069555 0.044628 0.037072 35(1) 16(1) 2482.367 2430.310 0.069549 0.044624 0.037082 35(1) 17(1) 2476.228 2427.852 0.069567 0.044638 0.037068 35(1) 18(1) 2436.248 2394.960 0.069547 0.044623 0.037081 35(1) 19(1) 2433.145 2384.859 0.069549 0.044632 0.037069 35(1) 20(1) 2429.592 2386.632 0.069562 0.044623 0.037067 35(1) 21(1) 2397.195 2352.516 0.069450 0.044623 0.037037 35(1) 22(1) 2330.339 2288.136 0.069514 0.044605 0.037060 35(1) 23(1) 2324.649 2282.445 0.069521 0.044600 0.037056 35(1) 24(1) 2267.354 2229.557 0.069518 0.044611 0.037060 35(1) 25(1) 2262.893 2219.205 0.069537 0.044605 0.037061 35(1) 26(1) 2254.969 2208.888 0.069483 0.044657 0.037060 35(1) 27(1) 2242.400 2199.030 0.069493 0.044651 0.037081 35(1) 28(1) 2204.920 2167.860 0.069503 0.044609 0.037083 35(1) 29(1) 2161.492 2121.707 0.069509 0.044602 0.037040 35(1) 30(1) 2084.323 2052.813 0.069530 0.044617 0.037070 35(1) 31(1) 2031.677 2003.053 0.069511 0.044653 0.037074 35(1) 32(1) 2003.305 1963.226 0.069503 0.044618 0.037056 35(1) 33(1) 2000.461 1959.826 0.069421 0.044698 0.037083 35(1) 34(1) 1960.350 1930.154 0.069477 0.044645 0.037079 36(1) 1(1) 4036.653 3880.754 0.069601 0.044534 0.037057 36(1) 2(1) 4035.624 3875.207 0.069605 0.044535 0.037059 36(1) 3(1) 4033.719 3878.045 0.069613 0.044540 0.037063 36(1) 4(1) 4029.702 3878.504 0.069613 0.044536 0.037064 36(1) 5(1) 4011.588 3856.678 0.069604 0.044548 0.037066 36(1) 6(1) 4006.405 3860.025 0.069601 0.044542 0.037063 36(1) 7(1) 3996.314 3836.780 0.069633 0.044492 0.037036 36(1) 8(1) 3980.850 3826.863 0.069558 0.044567 0.037060 36(1) 9(1) 3975.493 3822.786 0.069618 0.044532 0.037061 36(1) 10(1) 3972.644 3837.678 0.069655 0.044506 0.037046 36(1) 11(1) 3967.461 3819.076 0.069627 0.044538 0.037063 36(1) 12(1) 3965.509 3812.614 0.069623 0.044499 0.037041 36(1) 13(1) 3960.892 3808.834 0.069594 0.044561 0.037068 36(1) 14(1) 2463.710 2408.833 0.069690 0.044534 0.037061 36(1) 15(1) 2459.793 2405.156 0.069630 0.044550 0.037072 36(1) 16(1) 2456.293 2402.142 0.069624 0.044546 0.037082 36(1) 17(1) 2450.155 2397.364 0.069642 0.044561 0.037068 36(1) 18(1) 2410.174 2366.362 0.069621 0.044545 0.037081 36(1) 19(1) 2407.071 2355.088 0.069624 0.044555 0.037069 36(1) 20(1) 2403.518 2356.727 0.069636 0.044545 0.037068 36(1) 21(1) 2371.121 2326.274 0.069524 0.044545 0.037037 36(1) 22(1) 2304.265 2257.700 0.069589 0.044528 0.037061 36(1) 23(1) 2298.576 2251.738 0.069596 0.044523 0.037056 36(1) 24(1) 2241.281 2198.620 0.069593 0.044534 0.037060 36(1) 25(1) 2236.819 2188.733 0.069612 0.044528 0.037061 36(1) 26(1) 2228.896 2184.677 0.069558 0.044580 0.037060 36(1) 27(1) 2216.326 2173.093 0.069567 0.044574 0.037081 36(1) 28(1) 2178.846 2136.889 0.069578 0.044532 0.037083 36(1) 29(1) 2135.419 2089.742 0.069583 0.044525 0.037041 36(1) 30(1) 2058.250 2023.885 0.069605 0.044540 0.037070 36(1) 31(1) 2005.604 1973.355 0.069586 0.044575 0.037074 36(1) 32(1) 1977.231 1929.294 0.069578 0.044541 0.037056 36(1) 33(1) 1974.387 1935.300 0.069496 0.044620 0.037083 36(1) 34(1) 1934.276 1901.472 0.069551 0.044568 0.037079 36(1) 35(1) 1932.543 1903.147 0.069519 0.044594 0.037061 37(1) 1(1) 4013.978 3864.103 0.069612 0.044563 0.037051 37(1) 2(1) 4012.948 3858.408 0.069615 0.044565 0.037053 37(1) 3(1) 4011.043 3861.151 0.069623 0.044570 0.037056 37(1) 4(1) 4007.026 3861.499 0.069624 0.044566 0.037057 37(1) 5(1) 3988.913 3839.698 0.069614 0.044578 0.037060 37(1) 6(1) 3983.730 3843.837 0.069612 0.044572 0.037057 37(1) 7(1) 3973.639 3819.698 0.069644 0.044521 0.037030 37(1) 8(1) 3958.175 3808.154 0.069569 0.044597 0.037054 37(1) 9(1) 3952.818 3805.670 0.069629 0.044562 0.037054 37(1) 10(1) 3949.968 3819.751 0.069666 0.044536 0.037039 37(1) 11(1) 3944.786 3800.917 0.069638 0.044568 0.037057 37(1) 12(1) 3942.834 3795.559 0.069634 0.044528 0.037035 37(1) 13(1) 3938.217 3789.969 0.069605 0.044591 0.037062 37(1) 14(1) 2441.035 2391.770 0.069701 0.044564 0.037055 37(1) 15(1) 2437.118 2386.159 0.069641 0.044580 0.037066 37(1) 16(1) 2433.618 2384.370 0.069635 0.044576 0.037076 37(1) 17(1) 2427.479 2378.921 0.069652 0.044591 0.037062 37(1) 18(1) 2387.499 2349.320 0.069632 0.044575 0.037074 37(1) 19(1) 2384.396 2337.641 0.069634 0.044585 0.037063 37(1) 20(1) 2380.843 2339.315 0.069647 0.044575 0.037061 37(1) 21(1) 2348.446 2309.296 0.069535 0.044575 0.037031 37(1) 22(1) 2281.590 2241.561 0.069600 0.044557 0.037054 37(1) 23(1) 2275.900 2235.986 0.069606 0.044553 0.037049 37(1) 24(1) 2218.605 2181.581 0.069603 0.044564 0.037053 37(1) 25(1) 2214.144 2171.492 0.069623 0.044558 0.037054 37(1) 26(1) 2206.220 2167.794 0.069569 0.044609 0.037053 37(1) 27(1) 2193.651 2156.449 0.069578 0.044603 0.037074 37(1) 28(1) 2156.171 2119.252 0.069588 0.044562 0.037077 37(1) 29(1) 2112.743 2073.308 0.069594 0.044555 0.037034 37(1) 30(1) 2035.574 2006.680 0.069615 0.044570 0.037064 37(1) 31(1) 1982.928 1957.622 0.069597 0.044605 0.037068 37(1) 32(1) 1954.556 1916.287 0.069589 0.044570 0.037050 37(1) 33(1) 1951.712 1918.604 0.069507 0.044650 0.037077 37(1) 34(1) 1911.601 1884.430 0.069562 0.044598 0.037073 37(1) 35(1) 1909.867 1886.213 0.069530 0.044623 0.037055 37(1) 36(1) 1883.794 1857.202 0.069604 0.044546 0.037055 38(1) 1(1) 3947.516 3791.849 0.069684 0.044511 0.037047 38(1) 2(1) 3946.487 3785.551 0.069687 0.044513 0.037049 38(1) 3(1) 3944.582 3788.082 0.069695 0.044517 0.037053 38(1) 4(1) 3940.565 3788.298 0.069696 0.044514 0.037054 38(1) 5(1) 3922.451 3767.224 0.069686 0.044525 0.037056 38(1) 6(1) 3917.268 3770.638 0.069684 0.044519 0.037053 38(1) 7(1) 3907.177 3746.572 0.069715 0.044469 0.037026 38(1) 8(1) 3891.713 3736.733 0.069641 0.044545 0.037050 38(1) 9(1) 3886.356 3732.595 0.069700 0.044509 0.037051 38(1) 10(1) 3883.507 3747.753 0.069738 0.044483 0.037036 38(1) 11(1) 3878.324 3728.478 0.069709 0.044515 0.037053 38(1) 12(1) 3876.372 3722.432 0.069706 0.044476 0.037031 38(1) 13(1) 3871.755 3717.710 0.069676 0.044539 0.037058 38(1) 14(1) 2374.573 2318.514 0.069772 0.044512 0.037051 38(1) 15(1) 2370.656 2313.774 0.069712 0.044528 0.037062 38(1) 16(1) 2367.156 2311.041 0.069706 0.044524 0.037072 38(1) 17(1) 2361.018 2305.551 0.069724 0.044539 0.037058 38(1) 18(1) 2321.038 2275.862 0.069704 0.044523 0.037071 38(1) 19(1) 2317.934 2264.060 0.069706 0.044533 0.037059 38(1) 20(1) 2314.381 2265.995 0.069719 0.044523 0.037057 38(1) 21(1) 2281.984 2236.036 0.069607 0.044523 0.037027 38(1) 22(1) 2215.128 2167.391 0.069671 0.044505 0.037051 38(1) 23(1) 2209.439 2161.783 0.069678 0.044501 0.037046 38(1) 24(1) 2152.144 2109.184 0.069675 0.044511 0.037050 38(1) 25(1) 2147.682 2098.969 0.069694 0.044506 0.037051 38(1) 26(1) 2139.759 2094.556 0.069640 0.044557 0.037050 38(1) 27(1) 2127.189 2082.914 0.069650 0.044551 0.037071 38(1) 28(1) 2089.709 2046.403 0.069660 0.044510 0.037073 38(1) 29(1) 2046.282 2001.320 0.069666 0.044502 0.037031 38(1) 30(1) 1969.113 1932.608 0.069687 0.044517 0.037060 38(1) 31(1) 1916.467 1883.549 0.069668 0.044553 0.037064 38(1) 32(1) 1888.094 1841.308 0.069660 0.044518 0.037046 38(1) 33(1) 1885.250 1845.224 0.069578 0.044598 0.037073 38(1) 34(1) 1845.139 1811.219 0.069634 0.044546 0.037069 38(1) 35(1) 1843.406 1812.940 0.069601 0.044571 0.037051 38(1) 36(1) 1817.332 1781.826 0.069676 0.044494 0.037051 38(1) 37(1) 1794.657 1766.105 0.069687 0.044524 0.037045 39(1) 1(1) 3934.052 3778.271 0.069590 0.044513 0.037050 39(1) 2(1) 3933.022 3772.906 0.069593 0.044515 0.037052 39(1) 3(1) 3931.117 3775.338 0.069601 0.044520 0.037056 39(1) 4(1) 3927.100 3775.584 0.069602 0.044516 0.037057 39(1) 5(1) 3908.987 3754.998 0.069592 0.044528 0.037059 39(1) 6(1) 3903.804 3758.438 0.069590 0.044522 0.037056 39(1) 7(1) 3893.713 3733.883 0.069621 0.044471 0.037029 39(1) 8(1) 3878.249 3725.099 0.069547 0.044547 0.037053 39(1) 9(1) 3872.892 3719.895 0.069606 0.044512 0.037054 39(1) 10(1) 3870.042 3735.171 0.069644 0.044486 0.037039 39(1) 11(1) 3864.860 3716.737 0.069615 0.044518 0.037056 39(1) 12(1) 3862.908 3709.756 0.069612 0.044478 0.037034 39(1) 13(1) 3858.291 3706.437 0.069582 0.044541 0.037061 39(1) 14(1) 2361.109 2305.976 0.069678 0.044514 0.037054 39(1) 15(1) 2357.192 2302.141 0.069618 0.044530 0.037065 39(1) 16(1) 2353.692 2299.259 0.069612 0.044526 0.037075 39(1) 17(1) 2347.553 2294.406 0.069630 0.044541 0.037061 39(1) 18(1) 2307.573 2263.430 0.069610 0.044525 0.037074 39(1) 19(1) 2304.470 2251.939 0.069612 0.044535 0.037062 39(1) 20(1) 2300.917 2254.232 0.069625 0.044525 0.037060 39(1) 21(1) 2268.520 2223.336 0.069513 0.044525 0.037030 39(1) 22(1) 2201.664 2153.280 0.069577 0.044507 0.037053 39(1) 23(1) 2195.975 2147.185 0.069584 0.044503 0.037049 39(1) 24(1) 2138.680 2096.270 0.069581 0.044514 0.037053 39(1) 25(1) 2134.218 2085.023 0.069600 0.044508 0.037054 39(1) 26(1) 2126.294 2081.800 0.069546 0.044559 0.037053 39(1) 27(1) 2113.725 2070.300 0.069556 0.044553 0.037074 39(1) 28(1) 2076.245 2033.553 0.069566 0.044512 0.037076 39(1) 29(1) 2032.818 1988.078 0.069572 0.044505 0.037034 39(1) 30(1) 1955.648 1919.918 0.069593 0.044520 0.037063 39(1) 31(1) 1903.002 1870.220 0.069574 0.044555 0.037067 39(1) 32(1) 1874.630 1826.200 0.069566 0.044520 0.037049 39(1) 33(1) 1871.786 1832.368 0.069484 0.044600 0.037076 39(1) 34(1) 1831.675 1798.402 0.069540 0.044548 0.037072 39(1) 35(1) 1829.941 1800.162 0.069507 0.044573 0.037054 39(1) 36(1) 1803.868 1768.571 0.069582 0.044496 0.037054 39(1) 37(1) 1781.192 1752.671 0.069593 0.044526 0.037048 39(1) 38(1) 1714.731 1678.874 0.069664 0.044474 0.037044 40(1) 1(1) 3926.808 3771.830 0.069526 0.044510 0.037032 40(1) 2(1) 3925.779 3765.386 0.069529 0.044511 0.037034 40(1) 3(1) 3923.874 3768.786 0.069537 0.044516 0.037037 40(1) 4(1) 3919.857 3769.467 0.069538 0.044512 0.037039 40(1) 5(1) 3901.743 3748.436 0.069528 0.044524 0.037041 40(1) 6(1) 3896.560 3752.327 0.069526 0.044518 0.037038 40(1) 7(1) 3886.469 3727.914 0.069557 0.044467 0.037011 40(1) 8(1) 3871.005 3717.681 0.069483 0.044543 0.037035 40(1) 9(1) 3865.649 3713.706 0.069542 0.044508 0.037035 40(1) 10(1) 3862.799 3728.601 0.069580 0.044482 0.037021 40(1) 11(1) 3857.616 3710.378 0.069551 0.044514 0.037038 40(1) 12(1) 3855.664 3703.800 0.069548 0.044475 0.037016 40(1) 13(1) 3851.047 3699.512 0.069518 0.044537 0.037043 40(1) 14(1) 2353.865 2299.850 0.069614 0.044510 0.037036 40(1) 15(1) 2349.948 2296.637 0.069554 0.044526 0.037047 40(1) 16(1) 2346.448 2293.463 0.069548 0.044522 0.037057 40(1) 17(1) 2340.310 2289.468 0.069566 0.044537 0.037043 40(1) 18(1) 2300.330 2257.233 0.069546 0.044521 0.037056 40(1) 19(1) 2297.226 2245.878 0.069548 0.044531 0.037044 40(1) 20(1) 2293.673 2247.395 0.069561 0.044521 0.037042 40(1) 21(1) 2261.276 2217.280 0.069449 0.044521 0.037012 40(1) 22(1) 2194.421 2149.815 0.069513 0.044504 0.037035 40(1) 23(1) 2188.731 2143.469 0.069520 0.044499 0.037031 40(1) 24(1) 2131.436 2091.160 0.069517 0.044510 0.037035 40(1) 25(1) 2126.974 2080.452 0.069536 0.044504 0.037035 40(1) 26(1) 2119.051 2075.703 0.069482 0.044555 0.037035 40(1) 27(1) 2106.481 2064.055 0.069492 0.044550 0.037056 40(1) 28(1) 2069.001 2029.022 0.069502 0.044508 0.037058 40(1) 29(1) 2025.574 1983.399 0.069508 0.044501 0.037015 40(1) 30(1) 1948.405 1914.511 0.069529 0.044516 0.037045 40(1) 31(1) 1895.759 1865.089 0.069510 0.044551 0.037049 40(1) 32(1) 1867.386 1823.938 0.069502 0.044516 0.037031 40(1) 33(1) 1864.543 1826.318 0.069420 0.044596 0.037058 40(1) 34(1) 1824.431 1792.462 0.069476 0.044544 0.037054 40(1) 35(1) 1822.698 1794.102 0.069443 0.044570 0.037036 40(1) 36(1) 1796.624 1764.445 0.069518 0.044492 0.037036 40(1) 37(1) 1773.949 1747.822 0.069529 0.044522 0.037030 40(1) 38(1) 1707.487 1673.359 0.069600 0.044470 0.037026 40(1) 39(1) 1694.023 1661.033 0.069506 0.044472 0.037029 41(1) 1(1) 3868.615 3715.363 0.069630 0.044494 0.037021 41(1) 2(1) 3867.586 3711.061 0.069633 0.044496 0.037023 41(1) 3(1) 3865.680 3713.721 0.069641 0.044501 0.037026 41(1) 4(1) 3861.664 3714.151 0.069642 0.044497 0.037027 41(1) 5(1) 3843.550 3692.824 0.069632 0.044509 0.037029 41(1) 6(1) 3838.367 3696.761 0.069630 0.044503 0.037027 41(1) 7(1) 3828.276 3672.516 0.069661 0.044452 0.036999 41(1) 8(1) 3812.812 3662.444 0.069587 0.044528 0.037024 41(1) 9(1) 3807.455 3658.473 0.069646 0.044493 0.037024 41(1) 10(1) 3804.605 3673.723 0.069684 0.044467 0.037009 41(1) 11(1) 3799.423 3654.732 0.069655 0.044499 0.037027 41(1) 12(1) 3797.471 3648.322 0.069652 0.044459 0.037005 41(1) 13(1) 3792.854 3643.857 0.069623 0.044522 0.037032 41(1) 14(1) 2295.672 2244.477 0.069718 0.044495 0.037025 41(1) 15(1) 2291.755 2241.331 0.069659 0.044511 0.037036 41(1) 16(1) 2288.255 2237.758 0.069652 0.044507 0.037046 41(1) 17(1) 2282.116 2234.031 0.069670 0.044522 0.037032 41(1) 18(1) 2242.136 2201.482 0.069650 0.044506 0.037044 41(1) 19(1) 2239.033 2189.086 0.069652 0.044516 0.037033 41(1) 20(1) 2235.480 2191.423 0.069665 0.044506 0.037031 41(1) 21(1) 2203.083 2161.882 0.069553 0.044506 0.037001 41(1) 22(1) 2136.227 2094.145 0.069617 0.044488 0.037024 41(1) 23(1) 2130.538 2088.528 0.069624 0.044484 0.037019 41(1) 24(1) 2073.243 2037.194 0.069621 0.044495 0.037023 41(1) 25(1) 2068.781 2025.208 0.069640 0.044489 0.037024 41(1) 26(1) 2060.857 2020.340 0.069586 0.044540 0.037023 41(1) 27(1) 2048.288 2008.696 0.069596 0.044534 0.037044 41(1) 28(1) 2010.808 1973.662 0.069606 0.044493 0.037047 41(1) 29(1) 1967.381 1926.815 0.069612 0.044486 0.037004 41(1) 30(1) 1890.211 1859.158 0.069633 0.044501 0.037034 41(1) 31(1) 1837.565 1809.895 0.069614 0.044536 0.037038 41(1) 32(1) 1809.193 1769.143 0.069607 0.044501 0.037019 41(1) 33(1) 1806.349 1770.982 0.069524 0.044581 0.037047 41(1) 34(1) 1766.238 1737.157 0.069580 0.044529 0.037043 41(1) 35(1) 1764.504 1738.717 0.069547 0.044554 0.037025 41(1) 36(1) 1738.431 1709.307 0.069622 0.044477 0.037025 41(1) 37(1) 1715.755 1692.331 0.069633 0.044507 0.037018 41(1) 38(1) 1649.294 1618.689 0.069704 0.044454 0.037015 41(1) 39(1) 1635.829 1606.177 0.069610 0.044457 0.037018 41(1) 40(1) 1628.586 1596.962 0.069546 0.044453 0.037000 42(1) 1(1) 3821.949 3670.379 0.069626 0.044471 0.037002 42(1) 2(1) 3820.919 3664.204 0.069629 0.044473 0.037005 42(1) 3(1) 3819.014 3666.815 0.069637 0.044478 0.037008 42(1) 4(1) 3814.997 3667.104 0.069638 0.044474 0.037009 42(1) 5(1) 3796.884 3646.185 0.069628 0.044486 0.037011 42(1) 6(1) 3791.701 3650.078 0.069626 0.044479 0.037008 42(1) 7(1) 3781.610 3624.602 0.069657 0.044429 0.036981 42(1) 8(1) 3766.146 3617.139 0.069583 0.044505 0.037006 42(1) 9(1) 3760.789 3611.553 0.069643 0.044469 0.037006 42(1) 10(1) 3757.939 3627.247 0.069680 0.044443 0.036991 42(1) 11(1) 3752.757 3608.143 0.069651 0.044476 0.037008 42(1) 12(1) 3750.805 3600.447 0.069648 0.044436 0.036987 42(1) 13(1) 3746.188 3597.515 0.069619 0.044499 0.037014 42(1) 14(1) 2249.006 2197.435 0.069714 0.044472 0.037006 42(1) 15(1) 2245.089 2194.597 0.069655 0.044488 0.037018 42(1) 16(1) 2241.589 2191.191 0.069648 0.044484 0.037027 42(1) 17(1) 2235.450 2187.372 0.069666 0.044499 0.037014 42(1) 18(1) 2195.470 2157.058 0.069646 0.044483 0.037026 42(1) 19(1) 2192.367 2146.341 0.069648 0.044493 0.037015 42(1) 20(1) 2188.814 2146.335 0.069661 0.044483 0.037013 42(1) 21(1) 2156.417 2115.252 0.069549 0.044483 0.036982 42(1) 22(1) 2089.561 2047.790 0.069614 0.044465 0.037006 42(1) 23(1) 2083.871 2042.175 0.069620 0.044461 0.037001 42(1) 24(1) 2026.576 1989.309 0.069617 0.044471 0.037005 42(1) 25(1) 2022.115 1978.451 0.069637 0.044466 0.037006 42(1) 26(1) 2014.191 1973.262 0.069582 0.044517 0.037005 42(1) 27(1) 2001.622 1961.917 0.069592 0.044511 0.037026 42(1) 28(1) 1964.142 1926.907 0.069602 0.044470 0.037028 42(1) 29(1) 1920.714 1880.720 0.069608 0.044462 0.036986 42(1) 30(1) 1843.545 1812.167 0.069629 0.044477 0.037016 42(1) 31(1) 1790.899 1763.091 0.069610 0.044513 0.037019 42(1) 32(1) 1762.527 1723.166 0.069603 0.044478 0.037001 42(1) 33(1) 1759.683 1724.429 0.069521 0.044558 0.037028 42(1) 34(1) 1719.572 1690.734 0.069576 0.044506 0.037024 42(1) 35(1) 1717.838 1692.164 0.069544 0.044531 0.037006 42(1) 36(1) 1691.765 1662.820 0.069618 0.044454 0.037007 42(1) 37(1) 1669.089 1645.861 0.069629 0.044484 0.037000 42(1) 38(1) 1602.628 1572.480 0.069700 0.044431 0.036997 42(1) 39(1) 1589.163 1559.515 0.069607 0.044434 0.036999 42(1) 40(1) 1581.920 1553.108 0.069542 0.044430 0.036981 42(1) 41(1) 1523.726 1498.398 0.069647 0.044415 0.036970 43(1) 1(1) 3791.620 3640.476 0.069551 0.044501 0.037011 43(1) 2(1) 3790.590 3634.627 0.069554 0.044503 0.037013 43(1) 3(1) 3788.685 3636.860 0.069562 0.044508 0.037016 43(1) 4(1) 3784.668 3636.966 0.069563 0.044504 0.037018 43(1) 5(1) 3766.555 3616.398 0.069553 0.044516 0.037020 43(1) 6(1) 3761.371 3620.172 0.069551 0.044510 0.037017 43(1) 7(1) 3751.280 3593.803 0.069582 0.044459 0.036990 43(1) 8(1) 3735.817 3586.314 0.069508 0.044535 0.037014 43(1) 9(1) 3730.460 3581.304 0.069567 0.044500 0.037014 43(1) 10(1) 3727.610 3595.677 0.069605 0.044474 0.037000 43(1) 11(1) 3722.427 3578.103 0.069576 0.044506 0.037017 43(1) 12(1) 3720.476 3569.615 0.069573 0.044466 0.036995 43(1) 13(1) 3715.858 3567.534 0.069544 0.044529 0.037022 43(1) 14(1) 2218.676 2167.136 0.069639 0.044502 0.037015 43(1) 15(1) 2214.759 2164.709 0.069580 0.044518 0.037026 43(1) 16(1) 2211.259 2161.045 0.069573 0.044514 0.037036 43(1) 17(1) 2205.121 2157.402 0.069591 0.044529 0.037022 43(1) 18(1) 2165.141 2128.282 0.069571 0.044513 0.037035 43(1) 19(1) 2162.038 2114.618 0.069573 0.044523 0.037023 43(1) 20(1) 2158.484 2115.779 0.069586 0.044513 0.037021 43(1) 21(1) 2126.087 2085.332 0.069474 0.044513 0.036991 43(1) 22(1) 2059.232 2017.497 0.069538 0.044495 0.037014 43(1) 23(1) 2053.542 2011.731 0.069545 0.044491 0.037010 43(1) 24(1) 1996.247 1959.334 0.069542 0.044502 0.037014 43(1) 25(1) 1991.785 1948.609 0.069561 0.044496 0.037014 43(1) 26(1) 1983.862 1942.814 0.069507 0.044547 0.037014 43(1) 27(1) 1971.293 1931.606 0.069517 0.044541 0.037035 43(1) 28(1) 1933.813 1897.443 0.069527 0.044500 0.037037 43(1) 29(1) 1890.385 1851.046 0.069533 0.044493 0.036994 43(1) 30(1) 1813.216 1782.190 0.069554 0.044508 0.037024 43(1) 31(1) 1760.570 1733.096 0.069535 0.044543 0.037028 43(1) 32(1) 1732.198 1692.746 0.069527 0.044508 0.037010 43(1) 33(1) 1729.354 1694.214 0.069445 0.044588 0.037037 43(1) 34(1) 1689.242 1660.887 0.069501 0.044536 0.037033 43(1) 35(1) 1687.509 1664.091 0.069468 0.044561 0.037015 43(1) 36(1) 1661.436 1632.605 0.069543 0.044484 0.037015 43(1) 37(1) 1638.760 1615.890 0.069554 0.044514 0.037009 43(1) 38(1) 1572.299 1542.427 0.069625 0.044462 0.037005 43(1) 39(1) 1558.834 1529.585 0.069531 0.044464 0.037008 43(1) 40(1) 1551.591 1522.647 0.069467 0.044460 0.036990 43(1) 41(1) 1493.397 1468.262 0.069571 0.044445 0.036979 H 43(1) 42(1) 1446.731 1414.915 0.069568 0.044422 0.036960 44(1) 1(1) 3789.551 3634.866 0.069593 0.044522 0.037035 44(1) 2(1) 3788.521 3628.475 0.069596 0.044523 0.037038 44(1) 3(1) 3786.616 3632.279 0.069604 0.044528 0.037041 44(1) 4(1) 3782.599 3633.168 0.069604 0.044524 0.037042 44(1) 5(1) 3764.486 3611.935 0.069595 0.044536 0.037044 44(1) 6(1) 3759.303 3615.770 0.069593 0.044530 0.037041 44(1) 7(1) 3749.212 3591.495 0.069624 0.044480 0.037014 44(1) 8(1) 3733.748 3579.492 0.069549 0.044555 0.037039 44(1) 9(1) 3728.391 3577.531 0.069609 0.044520 0.037039 44(1) 10(1) 3725.541 3593.044 0.069646 0.044494 0.037024 44(1) 11(1) 3720.359 3574.235 0.069618 0.044526 0.037041 44(1) 12(1) 3718.407 3567.367 0.069614 0.044487 0.037020 44(1) 13(1) 3713.790 3563.382 0.069585 0.044549 0.037047 44(1) 14(1) 2216.608 2163.620 0.069681 0.044522 0.037040 44(1) 15(1) 2212.691 2160.455 0.069621 0.044538 0.037051 44(1) 16(1) 2209.191 2157.277 0.069615 0.044534 0.037060 44(1) 17(1) 2203.052 2153.139 0.069633 0.044549 0.037047 44(1) 18(1) 2163.072 2121.282 0.069612 0.044533 0.037059 44(1) 19(1) 2159.969 2111.298 0.069615 0.044543 0.037048 44(1) 20(1) 2156.416 2111.812 0.069627 0.044533 0.037046 44(1) 21(1) 2124.019 2081.311 0.069515 0.044533 0.037015 44(1) 22(1) 2057.163 2013.260 0.069580 0.044516 0.037039 44(1) 23(1) 2051.473 2007.749 0.069587 0.044511 0.037034 44(1) 24(1) 1994.179 1954.852 0.069584 0.044522 0.037038 44(1) 25(1) 1989.717 1944.371 0.069603 0.044516 0.037039 44(1) 26(1) 1981.793 1939.255 0.069549 0.044568 0.037038 44(1) 27(1) 1969.224 1928.044 0.069558 0.044562 0.037059 44(1) 28(1) 1931.744 1892.977 0.069569 0.044520 0.037061 44(1) 29(1) 1888.316 1847.035 0.069574 0.044513 0.037019 44(1) 30(1) 1811.147 1778.759 0.069596 0.044528 0.037049 44(1) 31(1) 1758.501 1729.641 0.069577 0.044563 0.037052 44(1) 32(1) 1730.129 1688.784 0.069569 0.044528 0.037034 44(1) 33(1) 1727.285 1690.288 0.069487 0.044608 0.037061 44(1) 34(1) 1687.174 1656.113 0.069542 0.044556 0.037057 44(1) 35(1) 1685.440 1657.929 0.069510 0.044582 0.037039 44(1) 36(1) 1659.367 1627.891 0.069584 0.044504 0.037040 44(1) 37(1) 1636.691 1612.303 0.069595 0.044534 0.037033 44(1) 38(1) 1570.230 1538.069 0.069667 0.044482 0.037030 44(1) 39(1) 1556.765 1525.642 0.069573 0.044484 0.037032 44(1) 40(1) 1549.522 1519.202 0.069509 0.044480 0.037014 44(1) 41(1) 1491.328 1464.420 0.069613 0.044465 0.037003 44(1) 42(1) 1444.662 1413.665 0.069609 0.044442 0.036985 44(1) 43(1) 1414.333 1385.888 0.069534 0.044472 0.036993 45(1) 1(1) 3729.743 3581.557 0.069593 0.044485 0.037017 45(1) 2(1) 3728.714 3575.607 0.069596 0.044486 0.037019 45(1) 3(1) 3726.809 3577.979 0.069604 0.044491 0.037022 45(1) 4(1) 3722.792 3578.363 0.069605 0.044487 0.037023 45(1) 5(1) 3704.679 3556.909 0.069595 0.044499 0.037026 45(1) 6(1) 3699.495 3560.663 0.069593 0.044493 0.037023 45(1) 7(1) 3689.404 3534.947 0.069624 0.044442 0.036996 45(1) 8(1) 3673.940 3526.988 0.069550 0.044518 0.037020 45(1) 9(1) 3668.584 3522.538 0.069609 0.044483 0.037020 45(1) 10(1) 3665.734 3537.166 0.069647 0.044457 0.037005 45(1) 11(1) 3660.551 3518.820 0.069618 0.044489 0.037023 45(1) 12(1) 3658.600 3510.788 0.069615 0.044450 0.037001 45(1) 13(1) 3653.982 3508.129 0.069586 0.044512 0.037028 45(1) 14(1) 2156.800 2108.039 0.069681 0.044485 0.037021 45(1) 15(1) 2152.883 2105.409 0.069622 0.044501 0.037032 45(1) 16(1) 2149.383 2101.668 0.069615 0.044497 0.037042 45(1) 17(1) 2143.245 2098.116 0.069633 0.044512 0.037028 45(1) 18(1) 2103.265 2065.921 0.069613 0.044496 0.037041 45(1) 19(1) 2100.161 2055.185 0.069615 0.044506 0.037029 45(1) 20(1) 2096.608 2057.518 0.069628 0.044496 0.037027 45(1) 21(1) 2064.211 2026.203 0.069516 0.044496 0.036997 45(1) 22(1) 1997.356 1958.638 0.069580 0.044479 0.037020 45(1) 23(1) 1991.666 1952.808 0.069587 0.044474 0.037015 45(1) 24(1) 1934.371 1900.221 0.069584 0.044485 0.037019 45(1) 25(1) 1929.909 1886.371 0.069604 0.044479 0.037020 45(1) 26(1) 1921.986 1885.039 0.069549 0.044530 0.037019 45(1) 27(1) 1909.416 1872.654 0.069559 0.044525 0.037040 45(1) 28(1) 1871.937 1838.288 0.069569 0.044483 0.037043 45(1) 29(1) 1828.509 1790.693 0.069575 0.044476 0.037000 45(1) 30(1) 1751.340 1722.881 0.069596 0.044491 0.037030 45(1) 31(1) 1698.694 1673.893 0.069577 0.044526 0.037034 45(1) 32(1) 1670.322 1633.854 0.069570 0.044491 0.037016 45(1) 33(1) 1667.478 1635.394 0.069488 0.044571 0.037043 45(1) 34(1) 1627.366 1602.423 0.069543 0.044519 0.037039 45(1) 35(1) 1625.633 1604.482 0.069510 0.044545 0.037021 45(1) 36(1) 1599.559 1574.091 0.069585 0.044467 0.037021 45(1) 37(1) 1576.884 1557.818 0.069596 0.044497 0.037014 45(1) 38(1) 1510.422 1484.082 0.069667 0.044445 0.037011 45(1) 39(1) 1496.958 1469.919 0.069573 0.044447 0.037014 45(1) 40(1) 1489.715 1464.107 0.069509 0.044443 0.036996 45(1) 41(1) 1431.521 1407.419 0.069613 0.044428 0.036984 45(1) 42(1) 1384.855 1360.649 0.069610 0.044405 0.036966 45(1) 43(1) 1354.526 1331.429 0.069534 0.044435 0.036975 45(1) 44(1) 1352.457 1328.937 0.069576 0.044455 0.036999 46(1) 1(1) 3677.465 3532.073 0.069599 0.044503 0.037013 46(1) 2(1) 3676.436 3525.659 0.069602 0.044505 0.037015 46(1) 3(1) 3674.531 3528.395 0.069610 0.044510 0.037019 46(1) 4(1) 3670.514 3528.475 0.069611 0.044506 0.037020 46(1) 5(1) 3652.401 3507.354 0.069601 0.044518 0.037022 46(1) 6(1) 3647.217 3511.085 0.069599 0.044512 0.037019 46(1) 7(1) 3637.126 3486.789 0.069630 0.044461 0.036992 46(1) 8(1) 3621.662 3475.776 0.069556 0.044537 0.037016 46(1) 9(1) 3616.306 3472.699 0.069615 0.044501 0.037017 46(1) 10(1) 3613.456 3486.709 0.069653 0.044475 0.037002 46(1) 11(1) 3608.273 3469.030 0.069624 0.044508 0.037019 46(1) 12(1) 3606.322 3462.571 0.069621 0.044468 0.036997 46(1) 13(1) 3601.704 3458.581 0.069592 0.044531 0.037024 46(1) 14(1) 2104.522 2058.819 0.069687 0.044504 0.037017 46(1) 15(1) 2100.605 2055.387 0.069628 0.044520 0.037028 46(1) 16(1) 2097.105 2052.172 0.069621 0.044516 0.037038 46(1) 17(1) 2090.967 2048.573 0.069639 0.044531 0.037024 46(1) 18(1) 2050.987 2016.305 0.069619 0.044515 0.037037 46(1) 19(1) 2047.883 2005.893 0.069621 0.044525 0.037025 46(1) 20(1) 2044.330 2008.641 0.069634 0.044515 0.037023 46(1) 21(1) 2011.933 1976.520 0.069522 0.044515 0.036993 46(1) 22(1) 1945.078 1908.766 0.069586 0.044497 0.037016 46(1) 23(1) 1939.388 1903.142 0.069593 0.044493 0.037012 46(1) 24(1) 1882.093 1850.293 0.069590 0.044503 0.037016 46(1) 25(1) 1877.631 1839.817 0.069609 0.044498 0.037017 46(1) 26(1) 1869.708 1833.497 0.069555 0.044549 0.037016 46(1) 27(1) 1857.138 1823.332 0.069565 0.044543 0.037037 46(1) 28(1) 1819.659 1788.519 0.069575 0.044502 0.037039 46(1) 29(1) 1776.231 1740.384 0.069581 0.044494 0.036997 46(1) 30(1) 1699.062 1673.220 0.069602 0.044509 0.037026 46(1) 31(1) 1646.416 1624.426 0.069583 0.044545 0.037030 46(1) 32(1) 1618.044 1583.776 0.069576 0.044510 0.037012 46(1) 33(1) 1615.200 1586.129 0.069493 0.044590 0.037039 46(1) 34(1) 1575.088 1551.852 0.069549 0.044538 0.037035 46(1) 35(1) 1573.355 1552.924 0.069516 0.044563 0.037017 46(1) 36(1) 1547.281 1524.132 0.069591 0.044486 0.037017 46(1) 37(1) 1524.606 1508.219 0.069602 0.044516 0.037011 46(1) 38(1) 1458.144 1434.343 0.069673 0.044463 0.037007 46(1) 39(1) 1444.680 1420.323 0.069579 0.044466 0.037010 46(1) 40(1) 1437.437 1411.673 0.069515 0.044462 0.036992 46(1) 41(1) 1379.243 1358.527 0.069619 0.044447 0.036981 46(1) 42(1) 1332.577 1312.686 0.069616 0.044423 0.036962 46(1) 43(1) 1302.248 1282.272 0.069540 0.044454 0.036971 46(1) 44(1) 1300.179 1278.402 0.069582 0.044474 0.036996 46(1) 45(1) 1240.372 1222.611 0.069582 0.044437 0.036977 47(1) 1(1) 3581.474 3441.755 0.069618 0.044547 0.037058 47(1) 2(1) 3580.445 3435.721 0.069622 0.044549 0.037060 47(1) 3(1) 3578.540 3438.278 0.069630 0.044554 0.037063 47(1) 4(1) 3574.523 3438.526 0.069630 0.044550 0.037064 47(1) 5(1) 3556.409 3416.976 0.069621 0.044561 0.037066 47(1) 6(1) 3551.226 3420.893 0.069618 0.044555 0.037064 47(1) 7(1) 3541.135 3396.763 0.069650 0.044505 0.037036 47(1) 8(1) 3525.671 3387.453 0.069575 0.044581 0.037061 47(1) 9(1) 3520.314 3382.842 0.069635 0.044545 0.037061 47(1) 10(1) 3517.465 3398.268 0.069672 0.044519 0.037046 47(1) 11(1) 3512.282 3378.866 0.069644 0.044552 0.037064 47(1) 12(1) 3510.330 3372.632 0.069640 0.044512 0.037042 47(1) 13(1) 3505.713 3368.218 0.069611 0.044575 0.037069 47(1) 14(1) 2008.531 1969.019 0.069707 0.044548 0.037062 47(1) 15(1) 2004.614 1966.260 0.069647 0.044564 0.037073 47(1) 16(1) 2001.114 1962.779 0.069641 0.044560 0.037083 47(1) 17(1) 1994.976 1958.790 0.069658 0.044575 0.037069 47(1) 18(1) 1954.995 1926.442 0.069638 0.044559 0.037081 47(1) 19(1) 1951.892 1915.599 0.069641 0.044569 0.037070 47(1) 20(1) 1948.339 1917.225 0.069653 0.044559 0.037068 47(1) 21(1) 1915.942 1886.307 0.069541 0.044559 0.037038 47(1) 22(1) 1849.086 1818.610 0.069606 0.044541 0.037061 47(1) 23(1) 1843.397 1812.073 0.069613 0.044537 0.037056 47(1) 24(1) 1786.102 1761.588 0.069610 0.044547 0.037060 47(1) 25(1) 1781.640 1749.462 0.069629 0.044542 0.037061 47(1) 26(1) 1773.717 1744.914 0.069575 0.044593 0.037060 47(1) 27(1) 1761.147 1733.328 0.069584 0.044587 0.037081 47(1) 28(1) 1723.667 1698.014 0.069595 0.044546 0.037084 47(1) 29(1) 1680.240 1651.954 0.069600 0.044538 0.037041 47(1) 30(1) 1603.071 1583.039 0.069622 0.044553 0.037071 47(1) 31(1) 1550.425 1533.917 0.069603 0.044589 0.037074 47(1) 32(1) 1522.052 1492.578 0.069595 0.044554 0.037056 47(1) 33(1) 1519.208 1495.559 0.069513 0.044634 0.037084 47(1) 34(1) 1479.097 1461.254 0.069568 0.044582 0.037080 47(1) 35(1) 1477.364 1463.129 0.069536 0.044607 0.037062 47(1) 36(1) 1451.290 1433.323 0.069610 0.044530 0.037062 47(1) 37(1) 1428.615 1416.144 0.069621 0.044560 0.037055 47(1) 38(1) 1362.153 1343.005 0.069693 0.044507 0.037052 47(1) 39(1) 1348.689 1330.760 0.069599 0.044510 0.037055 47(1) 40(1) 1341.445 1324.139 0.069535 0.044506 0.037037 47(1) 41(1) 1283.252 1267.800 0.069639 0.044491 0.037025 47(1) 42(1) 1236.586 1222.422 0.069635 0.044467 0.037007 47(1) 43(1) 1206.257 1192.570 0.069560 0.044498 0.037016 47(1) 44(1) 1204.188 1188.578 0.069601 0.044518 0.037040 47(1) 45(1) 1144.380 1133.138 0.069602 0.044481 0.037021 47(1) 46(1) 1092.102 1083.787 0.069608 0.044499 0.037018 48(1) 1(1) 3483.698 3343.437 0.069624 0.044516 0.037047 48(1) 2(1) 3482.668 3337.393 0.069627 0.044518 0.037049 48(1) 3(1) 3480.763 3339.791 0.069635 0.044523 0.037052 48(1) 4(1) 3476.746 3339.849 0.069636 0.044519 0.037053 48(1) 5(1) 3458.633 3318.920 0.069626 0.044531 0.037055 48(1) 6(1) 3453.449 3322.714 0.069624 0.044525 0.037053 48(1) 7(1) 3443.359 3298.201 0.069655 0.044474 0.037025 48(1) 8(1) 3427.895 3288.793 0.069581 0.044550 0.037050 48(1) 9(1) 3422.538 3284.193 0.069640 0.044514 0.037050 48(1) 10(1) 3419.688 3299.558 0.069678 0.044488 0.037035 48(1) 11(1) 3414.505 3280.730 0.069649 0.044521 0.037053 48(1) 12(1) 3412.554 3274.013 0.069646 0.044481 0.037031 48(1) 13(1) 3407.936 3270.003 0.069616 0.044544 0.037058 48(1) 14(1) 1910.754 1870.394 0.069712 0.044517 0.037051 48(1) 15(1) 1906.837 1867.433 0.069652 0.044533 0.037062 48(1) 16(1) 1903.337 1863.997 0.069646 0.044529 0.037072 48(1) 17(1) 1897.199 1860.085 0.069664 0.044544 0.037058 48(1) 18(1) 1857.219 1828.091 0.069644 0.044528 0.037070 48(1) 19(1) 1854.116 1817.441 0.069646 0.044538 0.037059 48(1) 20(1) 1850.562 1818.708 0.069659 0.044528 0.037057 48(1) 21(1) 1818.165 1787.781 0.069547 0.044528 0.037027 48(1) 22(1) 1751.310 1719.916 0.069611 0.044510 0.037050 48(1) 23(1) 1745.620 1714.214 0.069618 0.044506 0.037045 48(1) 24(1) 1688.325 1661.818 0.069615 0.044517 0.037049 48(1) 25(1) 1683.863 1651.161 0.069634 0.044511 0.037050 48(1) 26(1) 1675.940 1646.591 0.069580 0.044562 0.037049 48(1) 27(1) 1663.371 1634.901 0.069590 0.044556 0.037070 48(1) 28(1) 1625.891 1599.756 0.069600 0.044515 0.037073 48(1) 29(1) 1582.463 1552.537 0.069606 0.044508 0.037030 48(1) 30(1) 1505.294 1484.084 0.069627 0.044522 0.037060 48(1) 31(1) 1452.648 1434.783 0.069608 0.044558 0.037063 48(1) 32(1) 1424.276 1394.672 0.069600 0.044523 0.037045 48(1) 33(1) 1421.432 1396.983 0.069518 0.044603 0.037073 48(1) 34(1) 1381.320 1362.992 0.069574 0.044551 0.037069 48(1) 35(1) 1379.587 1364.034 0.069541 0.044576 0.037051 48(1) 36(1) 1353.514 1334.935 0.069616 0.044499 0.037051 48(1) 37(1) 1330.838 1318.052 0.069627 0.044529 0.037044 48(1) 38(1) 1264.377 1244.581 0.069698 0.044476 0.037041 48(1) 39(1) 1250.912 1232.092 0.069604 0.044479 0.037044 48(1) 40(1) 1243.669 1225.655 0.069540 0.044475 0.037026 48(1) 41(1) 1185.475 1171.135 0.069644 0.044460 0.037014 48(1) 42(1) 1138.809 1123.948 0.069640 0.044436 0.036996 48(1) 43(1) 1108.480 1093.778 0.069565 0.044467 0.037005 48(1) 44(1) 1106.411 1090.418 0.069607 0.044487 0.037029 48(1) 45(1) 1046.604 1033.992 0.069607 0.044450 0.037010 48(1) 46(1) 994.326 984.729 0.069613 0.044469 0.037007 48(1) 47(1) 898.335 895.137 0.069633 0.044512 0.037051 49(1) 1(1) 3412.482 3267.608 0.069663 0.044562 0.037062 49(1) 2(1) 3411.453 3261.576 0.069666 0.044563 0.037064 49(1) 3(1) 3409.547 3263.942 0.069674 0.044568 0.037068 49(1) 4(1) 3405.531 3264.050 0.069675 0.044564 0.037069 49(1) 5(1) 3387.417 3243.244 0.069665 0.044576 0.037071 49(1) 6(1) 3382.234 3247.050 0.069663 0.044570 0.037068 49(1) 7(1) 3372.143 3222.607 0.069694 0.044520 0.037041 49(1) 8(1) 3356.679 3213.249 0.069620 0.044595 0.037065 49(1) 9(1) 3351.322 3208.381 0.069679 0.044560 0.037065 49(1) 10(1) 3348.472 3224.232 0.069717 0.044534 0.037051 49(1) 11(1) 3343.290 3205.130 0.069688 0.044566 0.037068 49(1) 12(1) 3341.338 3198.380 0.069685 0.044527 0.037046 49(1) 13(1) 3336.721 3194.352 0.069656 0.044589 0.037073 49(1) 14(1) 1839.539 1794.869 0.069751 0.044562 0.037066 49(1) 15(1) 1835.622 1791.756 0.069692 0.044579 0.037077 49(1) 16(1) 1832.122 1788.368 0.069685 0.044574 0.037087 49(1) 17(1) 1825.984 1784.363 0.069703 0.044589 0.037073 49(1) 18(1) 1786.003 1752.299 0.069683 0.044574 0.037086 49(1) 19(1) 1782.900 1741.214 0.069685 0.044583 0.037074 49(1) 20(1) 1779.347 1742.952 0.069698 0.044574 0.037072 49(1) 21(1) 1746.950 1712.293 0.069586 0.044574 0.037042 49(1) 22(1) 1680.094 1644.938 0.069650 0.044556 0.037065 49(1) 23(1) 1674.405 1638.565 0.069657 0.044551 0.037061 49(1) 24(1) 1617.110 1586.067 0.069654 0.044562 0.037065 49(1) 25(1) 1612.648 1575.940 0.069673 0.044556 0.037066 49(1) 26(1) 1604.724 1568.403 0.069619 0.044608 0.037065 49(1) 27(1) 1592.155 1558.740 0.069629 0.044602 0.037086 49(1) 28(1) 1554.675 1524.213 0.069639 0.044560 0.037088 49(1) 29(1) 1511.248 1478.506 0.069645 0.044553 0.037046 49(1) 30(1) 1434.078 1409.245 0.069666 0.044568 0.037075 49(1) 31(1) 1381.432 1359.886 0.069647 0.044604 0.037079 49(1) 32(1) 1353.060 1319.866 0.069640 0.044569 0.037061 49(1) 33(1) 1350.216 1319.228 0.069557 0.044649 0.037088 49(1) 34(1) 1310.105 1287.927 0.069613 0.044596 0.037084 49(1) 35(1) 1308.371 1290.282 0.069580 0.044622 0.037066 49(1) 36(1) 1282.298 1259.413 0.069655 0.044544 0.037066 49(1) 37(1) 1259.622 1242.402 0.069666 0.044574 0.037060 49(1) 38(1) 1193.161 1169.054 0.069737 0.044522 0.037056 49(1) 39(1) 1179.696 1156.058 0.069643 0.044524 0.037059 49(1) 40(1) 1172.453 1150.001 0.069579 0.044520 0.037041 49(1) 41(1) 1114.259 1094.648 0.069683 0.044505 0.037030 49(1) 42(1) 1067.593 1048.146 0.069680 0.044482 0.037011 49(1) 43(1) 1037.264 1018.143 0.069604 0.044512 0.037020 49(1) 44(1) 1035.195 1013.920 0.069646 0.044532 0.037044 49(1) 45(1) 975.388 958.466 0.069646 0.044495 0.037026 49(1) 46(1) 923.110 910.016 0.069652 0.044514 0.037022 49(1) 47(1) 827.119 819.493 0.069672 0.044558 0.037067 49(1) 48(1) 729.342 723.130 0.069677 0.044527 0.037056 50(1) 1(1) 3366.254 3220.648 0.069508 0.044616 0.037068 50(1) 2(1) 3365.225 3214.111 0.069511 0.044618 0.037071 50(1) 3(1) 3363.320 3216.857 0.069519 0.044622 0.037074 50(1) 4(1) 3359.303 3217.307 0.069520 0.044619 0.037075 50(1) 5(1) 3341.189 3196.240 0.069510 0.044630 0.037077 50(1) 6(1) 3336.006 3199.908 0.069508 0.044624 0.037074 50(1) 7(1) 3325.915 3175.679 0.069539 0.044574 0.037047 50(1) 8(1) 3310.451 3166.098 0.069465 0.044650 0.037072 50(1) 9(1) 3305.094 3161.575 0.069525 0.044614 0.037072 50(1) 10(1) 3302.245 3177.424 0.069562 0.044588 0.037057 50(1) 11(1) 3297.062 3158.260 0.069533 0.044620 0.037074 50(1) 12(1) 3295.110 3151.587 0.069530 0.044581 0.037053 50(1) 13(1) 3290.493 3147.604 0.069501 0.044644 0.037080 50(1) 14(1) 1793.311 1747.502 0.069596 0.044617 0.037072 50(1) 15(1) 1789.394 1744.166 0.069537 0.044633 0.037084 50(1) 16(1) 1785.894 1741.271 0.069530 0.044629 0.037093 50(1) 17(1) 1779.756 1737.131 0.069548 0.044643 0.037080 50(1) 18(1) 1739.775 1705.306 0.069528 0.044628 0.037092 50(1) 19(1) 1736.672 1693.859 0.069530 0.044638 0.037081 50(1) 20(1) 1733.119 1695.705 0.069543 0.044628 0.037079 50(1) 21(1) 1700.722 1665.253 0.069431 0.044628 0.037048 50(1) 22(1) 1633.866 1597.330 0.069495 0.044610 0.037072 50(1) 23(1) 1628.177 1592.140 0.069502 0.044605 0.037067 50(1) 24(1) 1570.882 1538.905 0.069499 0.044616 0.037071 50(1) 25(1) 1566.420 1528.371 0.069519 0.044611 0.037072 50(1) 26(1) 1558.497 1523.859 0.069464 0.044662 0.037071 50(1) 27(1) 1545.927 1511.225 0.069474 0.044656 0.037092 50(1) 28(1) 1508.447 1477.017 0.069484 0.044614 0.037094 50(1) 29(1) 1465.020 1431.434 0.069490 0.044607 0.037052 50(1) 30(1) 1387.851 1362.695 0.069511 0.044622 0.037082 50(1) 31(1) 1335.205 1312.316 0.069492 0.044658 0.037085 50(1) 32(1) 1306.832 1272.530 0.069485 0.044623 0.037067 50(1) 33(1) 1303.988 1274.409 0.069403 0.044703 0.037094 50(1) 34(1) 1263.877 1239.230 0.069458 0.044651 0.037090 50(1) 35(1) 1262.144 1242.170 0.069425 0.044676 0.037072 50(1) 36(1) 1236.070 1212.624 0.069500 0.044599 0.037073 50(1) 37(1) 1213.395 1195.830 0.069511 0.044628 0.037066 50(1) 38(1) 1146.933 1121.557 0.069582 0.044576 0.037063 50(1) 39(1) 1133.469 1108.929 0.069488 0.044579 0.037065 50(1) 40(1) 1126.225 1102.442 0.069424 0.044575 0.037047 50(1) 41(1) 1068.032 1047.555 0.069529 0.044559 0.037036 50(1) 42(1) 1021.366 1001.067 0.069525 0.044536 0.037018 50(1) 43(1) 991.037 971.806 0.069450 0.044567 0.037026 50(1) 44(1) 988.968 967.001 0.069491 0.044587 0.037051 50(1) 45(1) 929.160 910.870 0.069492 0.044550 0.037032 50(1) 46(1) 876.882 862.446 0.069498 0.044568 0.037028 50(1) 47(1) 780.891 773.329 0.069517 0.044612 0.037073 50(1) 48(1) 683.115 673.411 0.069522 0.044581 0.037062 50(1) 49(1) 611.899 596.730 0.069562 0.044627 0.037077 51(1) 1(1) 3347.276 3199.158 0.069594 0.044531 0.037047 51(1) 2(1) 3346.247 3193.276 0.069597 0.044533 0.037049 51(1) 3(1) 3344.341 3195.759 0.069605 0.044538 0.037053 51(1) 4(1) 3340.325 3196.064 0.069605 0.044534 0.037054 51(1) 5(1) 3322.211 3175.216 0.069596 0.044546 0.037056 51(1) 6(1) 3317.028 3178.759 0.069594 0.044540 0.037053 51(1) 7(1) 3306.937 3154.462 0.069625 0.044489 0.037026 51(1) 8(1) 3291.473 3145.007 0.069551 0.044565 0.037051 51(1) 9(1) 3286.116 3140.346 0.069610 0.044530 0.037051 51(1) 10(1) 3283.266 3156.073 0.069647 0.044504 0.037036 51(1) 11(1) 3278.084 3137.191 0.069619 0.044536 0.037053 51(1) 12(1) 3276.132 3130.371 0.069615 0.044496 0.037031 51(1) 13(1) 3271.515 3126.741 0.069586 0.044559 0.037058 51(1) 14(1) 1774.333 1726.139 0.069682 0.044532 0.037051 51(1) 15(1) 1770.416 1723.625 0.069622 0.044548 0.037062 51(1) 16(1) 1766.916 1720.164 0.069616 0.044544 0.037072 51(1) 17(1) 1760.778 1716.039 0.069634 0.044559 0.037058 51(1) 18(1) 1720.797 1684.192 0.069614 0.044543 0.037071 51(1) 19(1) 1717.694 1673.885 0.069616 0.044553 0.037059 51(1) 20(1) 1714.141 1674.572 0.069628 0.044543 0.037058 51(1) 21(1) 1681.744 1644.023 0.069517 0.044543 0.037027 51(1) 22(1) 1614.888 1575.794 0.069581 0.044525 0.037051 51(1) 23(1) 1609.199 1570.609 0.069588 0.044521 0.037046 51(1) 24(1) 1551.904 1517.541 0.069585 0.044532 0.037050 51(1) 25(1) 1547.442 1506.860 0.069604 0.044526 0.037051 51(1) 26(1) 1539.518 1502.270 0.069550 0.044577 0.037050 51(1) 27(1) 1526.949 1489.930 0.069559 0.044571 0.037071 51(1) 28(1) 1489.469 1455.100 0.069570 0.044530 0.037073 51(1) 29(1) 1446.042 1408.670 0.069575 0.044523 0.037031 51(1) 30(1) 1368.873 1341.915 0.069597 0.044538 0.037060 51(1) 31(1) 1316.226 1291.827 0.069578 0.044573 0.037064 51(1) 32(1) 1287.854 1251.091 0.069570 0.044538 0.037046 51(1) 33(1) 1285.010 1253.438 0.069488 0.044618 0.037073 51(1) 34(1) 1244.899 1218.766 0.069543 0.044566 0.037069 51(1) 35(1) 1243.165 1222.501 0.069511 0.044591 0.037051 51(1) 36(1) 1217.092 1191.706 0.069585 0.044514 0.037051 51(1) 37(1) 1194.416 1173.889 0.069596 0.044544 0.037045 51(1) 38(1) 1127.955 1100.283 0.069668 0.044491 0.037041 51(1) 39(1) 1114.490 1087.047 0.069574 0.044494 0.037044 51(1) 40(1) 1107.247 1081.478 0.069510 0.044490 0.037026 51(1) 41(1) 1049.054 1026.102 0.069614 0.044475 0.037015 51(1) 42(1) 1002.387 980.190 0.069610 0.044452 0.036997 51(1) 43(1) 972.058 948.252 0.069535 0.044482 0.037005 51(1) 44(1) 969.989 945.168 0.069576 0.044502 0.037030 51(1) 45(1) 910.182 889.991 0.069577 0.044465 0.037011 51(1) 46(1) 857.904 841.872 0.069583 0.044484 0.037007 51(1) 47(1) 761.913 752.911 0.069602 0.044528 0.037052 51(1) 48(1) 664.136 652.827 0.069608 0.044497 0.037041 51(1) 49(1) 592.921 576.070 0.069647 0.044542 0.037056 51(1) 50(1) 546.693 526.797 0.069492 0.044596 0.037063 52(1) 1(1) 3334.948 3185.806 0.069731 0.044489 0.037045 52(1) 2(1) 3333.919 3178.794 0.069735 0.044491 0.037047 52(1) 3(1) 3332.014 3181.752 0.069743 0.044496 0.037050 52(1) 4(1) 3327.997 3182.242 0.069743 0.044492 0.037052 52(1) 5(1) 3309.883 3161.253 0.069733 0.044504 0.037054 52(1) 6(1) 3304.700 3165.088 0.069731 0.044498 0.037051 52(1) 7(1) 3294.609 3140.713 0.069763 0.044447 0.037024 52(1) 8(1) 3279.145 3131.941 0.069688 0.044523 0.037048 52(1) 9(1) 3273.789 3126.545 0.069748 0.044487 0.037048 52(1) 10(1) 3270.939 3142.557 0.069785 0.044461 0.037034 52(1) 11(1) 3265.756 3123.182 0.069757 0.044494 0.037051 52(1) 12(1) 3263.804 3116.585 0.069753 0.044454 0.037029 52(1) 13(1) 3259.187 3112.591 0.069724 0.044517 0.037056 52(1) 14(1) 1762.005 1712.346 0.069820 0.044490 0.037049 52(1) 15(1) 1758.088 1709.815 0.069760 0.044506 0.037060 52(1) 16(1) 1754.588 1706.461 0.069754 0.044502 0.037070 52(1) 17(1) 1748.450 1702.431 0.069771 0.044517 0.037056 52(1) 18(1) 1708.470 1670.439 0.069751 0.044501 0.037069 52(1) 19(1) 1705.366 1658.402 0.069754 0.044511 0.037057 52(1) 20(1) 1701.813 1661.352 0.069766 0.044501 0.037055 52(1) 21(1) 1669.416 1630.107 0.069654 0.044501 0.037025 52(1) 22(1) 1602.561 1562.280 0.069719 0.044483 0.037048 52(1) 23(1) 1596.871 1556.925 0.069726 0.044479 0.037043 52(1) 24(1) 1539.576 1504.274 0.069723 0.044490 0.037048 52(1) 25(1) 1535.114 1493.576 0.069742 0.044484 0.037048 52(1) 26(1) 1527.191 1489.014 0.069688 0.044535 0.037048 52(1) 27(1) 1514.621 1476.899 0.069697 0.044529 0.037069 52(1) 28(1) 1477.141 1442.217 0.069708 0.044488 0.037071 52(1) 29(1) 1433.714 1395.674 0.069713 0.044481 0.037028 52(1) 30(1) 1356.545 1328.072 0.069734 0.044496 0.037058 52(1) 31(1) 1303.899 1278.092 0.069716 0.044531 0.037062 52(1) 32(1) 1275.527 1237.256 0.069708 0.044496 0.037044 52(1) 33(1) 1272.683 1239.071 0.069626 0.044576 0.037071 52(1) 34(1) 1232.571 1204.988 0.069681 0.044524 0.037067 52(1) 35(1) 1230.838 1207.113 0.069649 0.044549 0.037049 52(1) 36(1) 1204.764 1176.880 0.069723 0.044472 0.037049 52(1) 37(1) 1182.089 1161.343 0.069734 0.044502 0.037043 52(1) 38(1) 1115.627 1086.904 0.069806 0.044449 0.037039 52(1) 39(1) 1102.163 1074.196 0.069712 0.044452 0.037042 52(1) 40(1) 1094.919 1067.557 0.069648 0.044448 0.037024 52(1) 41(1) 1036.726 1012.470 0.069752 0.044433 0.037013 52(1) 42(1) 990.060 965.993 0.069748 0.044410 0.036994 52(1) 43(1) 959.731 936.119 0.069673 0.044440 0.037003 52(1) 44(1) 957.662 932.484 0.069714 0.044460 0.037027 52(1) 45(1) 897.855 876.754 0.069715 0.044423 0.037009 52(1) 46(1) 845.577 827.686 0.069721 0.044442 0.037005 52(1) 47(1) 749.585 738.364 0.069740 0.044485 0.037050 52(1) 48(1) 651.809 639.051 0.069746 0.044455 0.037038 52(1) 49(1) 580.593 562.425 0.069785 0.044500 0.037054 52(1) 50(1) 534.365 515.034 0.069630 0.044554 0.037060 52(1) 51(1) 515.387 493.046 0.069715 0.044470 0.037039 53(1) 1(1) 3291.429 3138.538 0.069597 0.044568 0.037063 53(1) 2(1) 3290.400 3132.119 0.069600 0.044570 0.037065 53(1) 3(1) 3288.495 3134.837 0.069608 0.044575 0.037069 53(1) 4(1) 3284.478 3135.429 0.069609 0.044571 0.037070 53(1) 5(1) 3266.364 3113.979 0.069599 0.044583 0.037072 53(1) 6(1) 3261.181 3117.802 0.069597 0.044577 0.037069 53(1) 7(1) 3251.090 3094.052 0.069628 0.044526 0.037042 53(1) 8(1) 3235.626 3084.054 0.069554 0.044602 0.037067 53(1) 9(1) 3230.269 3079.428 0.069613 0.044567 0.037067 53(1) 10(1) 3227.420 3095.079 0.069651 0.044541 0.037052 53(1) 11(1) 3222.237 3075.852 0.069622 0.044573 0.037069 53(1) 12(1) 3220.285 3070.093 0.069619 0.044533 0.037047 53(1) 13(1) 3215.668 3065.100 0.069589 0.044596 0.037075 53(1) 14(1) 1718.486 1664.704 0.069685 0.044569 0.037067 53(1) 15(1) 1714.569 1662.323 0.069625 0.044585 0.037079 53(1) 16(1) 1711.069 1659.099 0.069619 0.044581 0.037088 53(1) 17(1) 1704.931 1655.708 0.069637 0.044596 0.037075 53(1) 18(1) 1664.951 1623.258 0.069617 0.044580 0.037087 53(1) 19(1) 1661.847 1612.036 0.069619 0.044590 0.037076 53(1) 20(1) 1658.294 1614.192 0.069632 0.044580 0.037074 53(1) 21(1) 1625.897 1583.313 0.069520 0.044580 0.037043 53(1) 22(1) 1559.041 1515.307 0.069584 0.044562 0.037067 53(1) 23(1) 1553.352 1509.654 0.069591 0.044558 0.037062 53(1) 24(1) 1496.057 1456.883 0.069588 0.044569 0.037066 53(1) 25(1) 1491.595 1446.398 0.069607 0.044563 0.037067 53(1) 26(1) 1483.672 1440.101 0.069553 0.044614 0.037066 53(1) 27(1) 1471.102 1429.148 0.069563 0.044608 0.037087 53(1) 28(1) 1433.622 1395.189 0.069573 0.044567 0.037089 53(1) 29(1) 1390.195 1349.071 0.069579 0.044560 0.037047 53(1) 30(1) 1313.026 1280.305 0.069600 0.044575 0.037077 53(1) 31(1) 1260.380 1230.737 0.069581 0.044610 0.037080 53(1) 32(1) 1232.007 1190.327 0.069573 0.044575 0.037062 53(1) 33(1) 1229.163 1192.077 0.069491 0.044655 0.037089 53(1) 34(1) 1189.052 1157.845 0.069547 0.044603 0.037085 53(1) 35(1) 1187.319 1161.333 0.069514 0.044628 0.037067 53(1) 36(1) 1161.245 1130.545 0.069589 0.044551 0.037068 53(1) 37(1) 1138.570 1113.514 0.069600 0.044581 0.037061 53(1) 38(1) 1072.108 1039.857 0.069671 0.044529 0.037057 53(1) 39(1) 1058.644 1026.935 0.069577 0.044531 0.037060 53(1) 40(1) 1051.400 1020.861 0.069513 0.044527 0.037042 53(1) 41(1) 993.207 965.710 0.069617 0.044512 0.037031 53(1) 42(1) 946.541 919.191 0.069614 0.044489 0.037013 53(1) 43(1) 916.212 889.081 0.069538 0.044519 0.037021 53(1) 44(1) 914.143 884.823 0.069580 0.044539 0.037046 53(1) 45(1) 854.335 829.693 0.069580 0.044502 0.037027 53(1) 46(1) 802.057 780.094 0.069586 0.044521 0.037023 53(1) 47(1) 706.066 691.011 0.069606 0.044565 0.037068 53(1) 48(1) 608.290 591.570 0.069611 0.044534 0.037057 53(1) 49(1) 537.074 515.450 0.069650 0.044579 0.037072 53(1) 50(1) 490.846 466.237 0.069495 0.044633 0.037079 53(1) 51(1) 471.868 444.325 0.069581 0.044549 0.037058 53(1) 52(1) 459.540 431.903 0.069719 0.044507 0.037055 54(1) 1(1) 3231.486 3098.604 0.069712 0.044514 0.037032 54(1) 2(1) 3230.457 3092.427 0.069715 0.044516 0.037034 54(1) 3(1) 3228.552 3094.947 0.069723 0.044521 0.037037 54(1) 4(1) 3224.535 3094.926 0.069723 0.044517 0.037038 54(1) 5(1) 3206.421 3073.865 0.069714 0.044529 0.037041 54(1) 6(1) 3201.238 3077.735 0.069712 0.044523 0.037038 54(1) 7(1) 3191.147 3052.993 0.069743 0.044472 0.037011 54(1) 8(1) 3175.683 3043.944 0.069669 0.044548 0.037035 54(1) 9(1) 3170.327 3039.544 0.069728 0.044513 0.037035 54(1) 10(1) 3167.477 3058.772 0.069766 0.044487 0.037020 54(1) 11(1) 3162.294 3036.202 0.069737 0.044519 0.037038 54(1) 12(1) 3160.342 3028.969 0.069734 0.044479 0.037016 54(1) 13(1) 3155.725 3024.870 0.069704 0.044542 0.037043 54(1) 14(1) 1658.543 1626.098 0.069800 0.044515 0.037036 54(1) 15(1) 1654.626 1622.381 0.069740 0.044531 0.037047 54(1) 16(1) 1651.126 1619.511 0.069734 0.044527 0.037057 54(1) 17(1) 1644.988 1614.939 0.069752 0.044542 0.037043 54(1) 18(1) 1605.008 1584.021 0.069732 0.044526 0.037056 54(1) 19(1) 1601.904 1571.869 0.069734 0.044536 0.037044 54(1) 20(1) 1598.351 1574.500 0.069747 0.044526 0.037042 54(1) 21(1) 1565.954 1543.618 0.069635 0.044526 0.037012 54(1) 22(1) 1499.099 1475.121 0.069699 0.044508 0.037035 54(1) 23(1) 1493.409 1469.057 0.069706 0.044504 0.037030 54(1) 24(1) 1436.114 1417.143 0.069703 0.044515 0.037034 54(1) 25(1) 1431.652 1406.218 0.069722 0.044509 0.037035 54(1) 26(1) 1423.729 1401.414 0.069668 0.044560 0.037034 54(1) 27(1) 1411.159 1390.336 0.069678 0.044554 0.037055 54(1) 28(1) 1373.679 1355.130 0.069688 0.044513 0.037058 54(1) 29(1) 1330.252 1308.841 0.069694 0.044506 0.037015 54(1) 30(1) 1253.083 1240.871 0.069715 0.044521 0.037045 54(1) 31(1) 1200.437 1190.595 0.069696 0.044556 0.037049 54(1) 32(1) 1172.065 1150.167 0.069688 0.044521 0.037031 54(1) 33(1) 1169.221 1152.730 0.069606 0.044601 0.037058 54(1) 34(1) 1129.109 1118.544 0.069662 0.044549 0.037054 54(1) 35(1) 1127.376 1120.114 0.069629 0.044574 0.037036 54(1) 36(1) 1101.302 1089.332 0.069704 0.044497 0.037036 54(1) 37(1) 1078.627 1072.679 0.069714 0.044527 0.037029 54(1) 38(1) 1012.165 999.402 0.069786 0.044475 0.037026 54(1) 39(1) 998.701 986.816 0.069692 0.044477 0.037029 54(1) 40(1) 991.458 980.726 0.069628 0.044473 0.037011 54(1) 41(1) 933.264 925.223 0.069732 0.044458 0.036999 54(1) 42(1) 886.598 879.001 0.069728 0.044435 0.036981 54(1) 43(1) 856.269 848.558 0.069653 0.044465 0.036990 54(1) 44(1) 854.200 844.603 0.069695 0.044485 0.037014 54(1) 45(1) 794.393 789.993 0.069695 0.044448 0.036996 54(1) 46(1) 742.115 740.544 0.069701 0.044467 0.036992 54(1) 47(1) 646.123 650.181 0.069721 0.044511 0.037036 54(1) 48(1) 548.347 551.209 0.069726 0.044480 0.037025 54(1) 49(1) 477.131 475.892 0.069765 0.044525 0.037041 54(1) 50(1) 430.903 428.677 0.069610 0.044580 0.037047 54(1) 51(1) 411.925 406.129 0.069696 0.044495 0.037026 54(1) 52(1) 399.598 394.607 0.069834 0.044453 0.037024 54(1) 53(1) 356.078 344.294 0.069699 0.044532 0.037042 55(1) 1(1) 3226.955 3069.244 0.069645 0.044579 0.037059 55(1) 2(1) 3225.926 3061.185 0.069648 0.044581 0.037061 55(1) 3(1) 3224.021 3064.872 0.069656 0.044586 0.037064 55(1) 4(1) 3220.004 3065.905 0.069657 0.044582 0.037065 55(1) 5(1) 3201.890 3044.669 0.069647 0.044594 0.037068 55(1) 6(1) 3196.707 3048.646 0.069645 0.044588 0.037065 55(1) 7(1) 3186.616 3024.263 0.069676 0.044537 0.037037 55(1) 8(1) 3171.152 3014.151 0.069602 0.044613 0.037062 55(1) 9(1) 3165.796 3010.054 0.069661 0.044577 0.037062 55(1) 10(1) 3162.946 3025.672 0.069699 0.044551 0.037047 55(1) 11(1) 3157.763 3006.677 0.069670 0.044584 0.037065 55(1) 12(1) 3155.811 3000.255 0.069667 0.044544 0.037043 55(1) 13(1) 3151.194 2995.710 0.069638 0.044607 0.037070 55(1) 14(1) 1654.012 1595.911 0.069733 0.044580 0.037063 55(1) 15(1) 1650.095 1593.589 0.069674 0.044596 0.037074 55(1) 16(1) 1646.595 1590.464 0.069667 0.044592 0.037084 55(1) 17(1) 1640.457 1586.588 0.069685 0.044607 0.037070 55(1) 18(1) 1600.477 1554.799 0.069665 0.044591 0.037082 55(1) 19(1) 1597.373 1541.004 0.069667 0.044601 0.037071 55(1) 20(1) 1593.820 1545.782 0.069680 0.044591 0.037069 55(1) 21(1) 1561.423 1513.541 0.069568 0.044591 0.037039 55(1) 22(1) 1494.568 1446.442 0.069632 0.044573 0.037062 55(1) 23(1) 1488.878 1440.624 0.069639 0.044569 0.037057 55(1) 24(1) 1431.583 1388.506 0.069636 0.044579 0.037061 55(1) 25(1) 1427.121 1377.581 0.069655 0.044574 0.037062 55(1) 26(1) 1419.198 1372.304 0.069601 0.044625 0.037061 55(1) 27(1) 1406.628 1360.797 0.069611 0.044619 0.037082 55(1) 28(1) 1369.148 1326.418 0.069621 0.044578 0.037085 55(1) 29(1) 1325.721 1280.069 0.069627 0.044570 0.037042 55(1) 30(1) 1248.552 1211.299 0.069648 0.044585 0.037072 55(1) 31(1) 1195.906 1161.534 0.069629 0.044621 0.037076 55(1) 32(1) 1167.534 1121.271 0.069622 0.044586 0.037058 55(1) 33(1) 1164.690 1122.298 0.069539 0.044666 0.037085 55(1) 34(1) 1124.578 1088.585 0.069595 0.044614 0.037081 55(1) 35(1) 1122.845 1090.839 0.069562 0.044639 0.037063 55(1) 36(1) 1096.771 1061.273 0.069637 0.044562 0.037063 55(1) 37(1) 1074.096 1044.693 0.069648 0.044592 0.037056 55(1) 38(1) 1007.634 970.890 0.069719 0.044539 0.037053 55(1) 39(1) 994.170 958.607 0.069625 0.044542 0.037056 55(1) 40(1) 986.926 951.321 0.069561 0.044538 0.037038 55(1) 41(1) 928.733 895.846 0.069665 0.044523 0.037026 55(1) 42(1) 882.067 849.768 0.069662 0.044499 0.037008 55(1) 43(1) 851.738 820.405 0.069586 0.044530 0.037017 55(1) 44(1) 849.669 814.588 0.069628 0.044550 0.037041 55(1) 45(1) 789.862 760.745 0.069629 0.044513 0.037022 55(1) 46(1) 737.584 710.397 0.069634 0.044531 0.037019 55(1) 47(1) 641.592 621.167 0.069654 0.044575 0.037063 55(1) 48(1) 543.816 522.278 0.069659 0.044545 0.037052 55(1) 49(1) 472.600 446.323 0.069698 0.044590 0.037068 55(1) 50(1) 426.372 397.828 0.069544 0.044644 0.037074 55(1) 51(1) 407.394 377.504 0.069629 0.044560 0.037053 55(1) 52(1) 395.067 360.718 0.069767 0.044518 0.037051 55(1) 53(1) 351.547 315.418 0.069632 0.044597 0.037069 55(1) 54(1) 291.605 276.859 0.069747 0.044543 0.037037 56(1) 1(1) 3152.842 2988.062 0.069639 0.044546 0.037087 56(1) 2(1) 3151.813 2981.775 0.069642 0.044548 0.037089 56(1) 3(1) 3149.908 2983.436 0.069650 0.044553 0.037093 56(1) 4(1) 3145.891 2984.251 0.069651 0.044549 0.037094 56(1) 5(1) 3127.777 2963.587 0.069641 0.044561 0.037096 56(1) 6(1) 3122.594 2967.537 0.069639 0.044555 0.037093 56(1) 7(1) 3112.503 2943.105 0.069671 0.044504 0.037066 56(1) 8(1) 3097.039 2933.573 0.069596 0.044580 0.037090 56(1) 9(1) 3091.682 2928.697 0.069656 0.044544 0.037091 56(1) 10(1) 3088.832 2945.387 0.069693 0.044518 0.037076 56(1) 11(1) 3083.650 2925.506 0.069665 0.044551 0.037093 56(1) 12(1) 3081.698 2919.226 0.069661 0.044511 0.037071 56(1) 13(1) 3077.081 2914.379 0.069632 0.044574 0.037098 56(1) 14(1) 1579.899 1516.416 0.069728 0.044547 0.037091 56(1) 15(1) 1575.982 1512.236 0.069668 0.044563 0.037102 56(1) 16(1) 1572.482 1509.320 0.069662 0.044559 0.037112 56(1) 17(1) 1566.344 1505.508 0.069679 0.044574 0.037098 56(1) 18(1) 1526.363 1474.135 0.069659 0.044558 0.037111 56(1) 19(1) 1523.260 1461.306 0.069661 0.044568 0.037099 56(1) 20(1) 1519.707 1465.749 0.069674 0.044558 0.037098 56(1) 21(1) 1487.310 1432.734 0.069562 0.044558 0.037067 56(1) 22(1) 1420.454 1365.520 0.069627 0.044540 0.037091 56(1) 23(1) 1414.765 1359.646 0.069633 0.044536 0.037086 56(1) 24(1) 1357.470 1307.908 0.069630 0.044547 0.037090 56(1) 25(1) 1353.008 1296.764 0.069650 0.044541 0.037091 56(1) 26(1) 1345.084 1291.527 0.069596 0.044592 0.037090 56(1) 27(1) 1332.515 1280.221 0.069605 0.044586 0.037111 56(1) 28(1) 1295.035 1245.915 0.069615 0.044545 0.037113 56(1) 29(1) 1251.608 1199.170 0.069621 0.044538 0.037071 56(1) 30(1) 1174.439 1130.072 0.069642 0.044552 0.037100 56(1) 31(1) 1121.793 1081.639 0.069624 0.044588 0.037104 56(1) 32(1) 1093.420 1040.061 0.069616 0.044553 0.037086 56(1) 33(1) 1090.576 1041.459 0.069534 0.044633 0.037113 56(1) 34(1) 1050.465 1007.259 0.069589 0.044581 0.037109 56(1) 35(1) 1048.732 1009.096 0.069557 0.044606 0.037091 56(1) 36(1) 1022.658 980.270 0.069631 0.044529 0.037091 56(1) 37(1) 999.983 963.285 0.069642 0.044559 0.037085 56(1) 38(1) 933.521 889.665 0.069714 0.044506 0.037081 56(1) 39(1) 920.057 876.870 0.069620 0.044509 0.037084 56(1) 40(1) 912.813 870.719 0.069556 0.044505 0.037066 56(1) 41(1) 854.620 815.368 0.069660 0.044490 0.037055 56(1) 42(1) 807.954 767.861 0.069656 0.044466 0.037037 56(1) 43(1) 777.624 738.284 0.069581 0.044497 0.037045 56(1) 44(1) 775.556 733.908 0.069622 0.044517 0.037070 56(1) 45(1) 715.748 679.853 0.069623 0.044480 0.037051 56(1) 46(1) 663.470 629.913 0.069629 0.044499 0.037047 56(1) 47(1) 567.479 539.794 0.069648 0.044542 0.037092 56(1) 48(1) 469.702 442.208 0.069654 0.044512 0.037081 56(1) 49(1) 398.487 361.585 0.069693 0.044557 0.037096 56(1) 50(1) 352.259 318.127 0.069538 0.044611 0.037103 56(1) 51(1) 333.281 296.122 0.069623 0.044527 0.037081 56(1) 52(1) 320.953 279.503 0.069761 0.044485 0.037079 56(1) 53(1) 277.434 232.997 0.069627 0.044564 0.037097 56(1) 54(1) 217.491 195.734 0.069741 0.044510 0.037066 56(1) 55(1) 212.960 161.407 0.069675 0.044575 0.037093 57(1) 1(1) 3143.699 2976.809 0.069686 0.044626 0.037078 57(1) 2(1) 3142.670 2970.603 0.069689 0.044627 0.037080 57(1) 3(1) 3140.764 2972.611 0.069697 0.044632 0.037083 57(1) 4(1) 3136.748 2973.102 0.069698 0.044628 0.037085 57(1) 5(1) 3118.634 2952.340 0.069688 0.044640 0.037087 57(1) 6(1) 3113.451 2956.345 0.069686 0.044634 0.037084 57(1) 7(1) 3103.360 2931.443 0.069717 0.044584 0.037057 57(1) 8(1) 3087.896 2922.488 0.069643 0.044659 0.037081 57(1) 9(1) 3082.539 2917.221 0.069702 0.044624 0.037081 57(1) 10(1) 3079.689 2933.097 0.069740 0.044598 0.037066 57(1) 11(1) 3074.507 2914.120 0.069711 0.044630 0.037084 57(1) 12(1) 3072.555 2907.322 0.069708 0.044591 0.037062 57(1) 13(1) 3067.938 2902.603 0.069678 0.044653 0.037089 57(1) 14(1) 1570.756 1504.563 0.069774 0.044626 0.037082 57(1) 15(1) 1566.839 1501.399 0.069714 0.044642 0.037093 57(1) 16(1) 1563.339 1498.148 0.069708 0.044638 0.037103 57(1) 17(1) 1557.201 1494.527 0.069726 0.044653 0.037089 57(1) 18(1) 1517.220 1463.043 0.069706 0.044637 0.037102 57(1) 19(1) 1514.117 1450.877 0.069708 0.044647 0.037090 57(1) 20(1) 1510.564 1453.563 0.069721 0.044637 0.037088 57(1) 21(1) 1478.167 1421.381 0.069609 0.044637 0.037058 57(1) 22(1) 1411.311 1354.141 0.069673 0.044620 0.037081 57(1) 23(1) 1405.622 1348.287 0.069680 0.044615 0.037076 57(1) 24(1) 1348.327 1297.271 0.069677 0.044626 0.037081 57(1) 25(1) 1343.865 1285.209 0.069696 0.044620 0.037081 57(1) 26(1) 1335.941 1280.713 0.069642 0.044672 0.037081 57(1) 27(1) 1323.372 1269.384 0.069652 0.044666 0.037102 57(1) 28(1) 1285.892 1233.590 0.069662 0.044624 0.037104 57(1) 29(1) 1242.465 1188.266 0.069668 0.044617 0.037061 57(1) 30(1) 1165.296 1118.830 0.069689 0.044632 0.037091 57(1) 31(1) 1112.650 1069.117 0.069670 0.044667 0.037095 57(1) 32(1) 1084.277 1028.474 0.069662 0.044632 0.037077 57(1) 33(1) 1081.433 1030.101 0.069580 0.044712 0.037104 57(1) 34(1) 1041.322 996.503 0.069636 0.044660 0.037100 57(1) 35(1) 1039.588 998.270 0.069603 0.044686 0.037082 57(1) 36(1) 1013.515 968.745 0.069678 0.044608 0.037082 57(1) 37(1) 990.840 953.075 0.069689 0.044638 0.037076 57(1) 38(1) 924.378 877.038 0.069760 0.044586 0.037072 57(1) 39(1) 910.914 865.891 0.069666 0.044588 0.037075 57(1) 40(1) 903.670 859.067 0.069602 0.044584 0.037057 57(1) 41(1) 845.477 804.913 0.069706 0.044569 0.037045 57(1) 42(1) 798.811 757.425 0.069703 0.044546 0.037027 57(1) 43(1) 768.481 726.920 0.069627 0.044576 0.037036 57(1) 44(1) 766.413 721.860 0.069669 0.044596 0.037060 57(1) 45(1) 706.605 668.237 0.069669 0.044559 0.037042 57(1) 46(1) 654.327 618.364 0.069675 0.044578 0.037038 57(1) 47(1) 558.336 528.918 0.069695 0.044622 0.037082 57(1) 48(1) 460.559 429.667 0.069700 0.044591 0.037071 57(1) 49(1) 389.344 352.679 0.069739 0.044636 0.037087 57(1) 50(1) 343.116 305.720 0.069584 0.044691 0.037093 57(1) 51(1) 324.138 281.675 0.069670 0.044606 0.037072 57(1) 52(1) 311.810 269.711 0.069808 0.044564 0.037070 57(1) 53(1) 268.291 220.406 0.069673 0.044643 0.037088 57(1) 54(1) 208.348 181.243 0.069788 0.044589 0.037057 57(1) 55(1) 203.817 152.540 0.069721 0.044654 0.037084 57(1) 56(1) 129.704 61.516 0.069716 0.044621 0.037112 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.47270D+03 kJ/mol ZPE(anh)= 0.46642D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.81295D-80 0.47123D-78 QZvib 0.52936D+03 0.24391D+04 Energy 0.49879D+03 0.49330D+03 kJ/mol Enthalpy 0.50127D+03 0.49578D+03 kJ/mol Entropy 0.40583D+03 0.42117D+03 J/(mol K) Sp.Heat(V) 0.15394D+03 0.15673D+03 J/(mol K) Sp.Heat(P) 0.16225D+03 0.16504D+03 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.81295D-80 0.47123D-78 QZvib 0.52936D+03 0.24391D+04 Energy 0.49879D+03 0.49330D+03 kJ/mol Enthalpy 0.50127D+03 0.49578D+03 kJ/mol Entropy 0.40583D+03 0.42117D+03 J/(mol K) Sp.Heat(V) 0.15394D+03 0.15673D+03 J/(mol K) Sp.Heat(P) 0.16225D+03 0.16504D+03 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.39098D-44 0.96914D-43 QZvib 0.94180D+05 0.51576D+06 Energy 0.53906D+03 0.53427D+03 kJ/mol Enthalpy 0.54321D+03 0.53843D+03 kJ/mol Entropy 0.51131D+03 0.52844D+03 J/(mol K) Sp.Heat(V) 0.24108D+03 0.24504D+03 J/(mol K) Sp.Heat(P) 0.24939D+03 0.25336D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.52786D-14 0.81556D-13 QZvib 0.25907D+11 0.18814D+12 Energy 0.69416D+03 0.69171D+03 kJ/mol Enthalpy 0.70248D+03 0.70003D+03 kJ/mol Entropy 0.72726D+03 0.74757D+03 J/(mol K) Sp.Heat(V) 0.36271D+03 0.36775D+03 J/(mol K) Sp.Heat(P) 0.37102D+03 0.37607D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.53263D-01 0.77816D+00 QZvib 0.15382D+16 0.13586D+17 Energy 0.89147D+03 0.89137D+03 kJ/mol Enthalpy 0.90394D+03 0.90384D+03 kJ/mol Entropy 0.88985D+03 0.91208D+03 J/(mol K) Sp.Heat(V) 0.41988D+03 0.42406D+03 J/(mol K) Sp.Heat(P) 0.42819D+03 0.43238D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.91212D+07 0.13532D+09 QZvib 0.20207D+20 0.20553D+21 Energy 0.11095D+04 0.11112D+04 kJ/mol Enthalpy 0.11261D+04 0.11278D+04 kJ/mol Entropy 0.10175D+04 0.10407D+04 J/(mol K) Sp.Heat(V) 0.44900D+03 0.45207D+03 J/(mol K) Sp.Heat(P) 0.45732D+03 0.46038D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.774605D-03 0.222105D-01 0.709824D-02 2(1) 0.947174D-02 0.151275D-01 0.174910D-01 3(1) 0.137314D-01 -0.598467D-02 0.189158D-01 4(1) 0.292476D-01 0.424506D-02 -0.135382D-01 5(1) -0.122552D-01 -0.190886D-01 0.275331D-01 6(1) -0.276505D-01 0.148280D-01 -0.134390D-02 7(1) 0.849277D-03 0.327147D-02 0.117651D-01 8(1) -0.166074D-01 -0.476620D-02 -0.814779D-02 9(1) 0.806497D-02 0.237230D-01 -0.151918D-02 10(1) 0.146852D-01 0.580102D-03 -0.567737D-02 11(1) 0.115687D-01 0.159622D-01 0.111359D-01 12(1) 0.940673D-03 -0.214703D-01 0.303413D-02 13(1) -0.122522D-01 0.134255D-01 0.113621D-02 14(1) 0.181684D-02 -0.106049D-02 -0.165435D-01 15(1) -0.119924D-02 -0.510411D-02 0.271850D-02 16(1) 0.156435D-01 0.172333D-02 0.260215D-02 17(1) -0.618567D-03 -0.878654D-02 -0.733307D-03 18(1) 0.199426D-01 -0.223723D-02 -0.183159D-01 19(1) -0.842229D-02 0.658755D-02 -0.188083D-01 20(1) 0.580389D-03 0.473086D-02 -0.133564D-01 21(1) 0.117162D-02 -0.608353D-02 0.109403D-02 22(1) 0.127780D-02 -0.117468D-02 0.227990D-02 23(1) -0.229804D-02 -0.244285D-02 0.672040D-02 24(1) 0.744619D-02 -0.721411D-03 0.483804D-02 25(1) -0.985771D-02 0.872805D-02 0.620544D-03 26(1) -0.619905D-02 -0.884186D-02 0.167935D-02 27(1) 0.585941D-03 0.994953D-03 0.748916D-02 28(1) 0.109636D-02 -0.299126D-02 0.281776D-02 29(1) 0.937867D-03 -0.316842D-02 -0.100563D-01 30(1) -0.359513D-01 0.164824D-01 0.858767D-04 31(1) 0.122005D-01 0.196260D-01 -0.180285D-02 32(1) 0.227836D-01 -0.137385D-01 -0.568703D-03 33(1) -0.191432D-01 -0.163420D-01 -0.682051D-03 34(1) 0.478339D-02 0.969298D-03 0.223356D-01 35(1) 0.544133D-02 -0.173269D-02 -0.101974D-02 36(1) -0.413783D-02 -0.497671D-02 -0.699196D-02 37(1) 0.920282D-03 -0.352383D-03 0.457230D-02 38(1) 0.839030D-02 0.328705D-01 -0.209062D-01 39(1) -0.218481D-02 0.269898D-01 0.534822D-02 40(1) 0.114457D-01 0.713455D-01 0.168234D-01 41(1) 0.525091D-01 -0.375577D-01 0.375495D-01 42(1) -0.458656D-01 -0.140140D-01 0.435803D-01 43(1) -0.431978D-02 -0.195737D-01 -0.527298D-01 44(1) -0.784557D-01 0.114668D-02 0.203248D-01 45(1) 0.148634D-01 -0.198982D-02 0.233471D-01 46(1) -0.133734D-01 0.258739D-02 -0.456813D-02 47(1) 0.102348D-01 0.125023D-01 0.100245D-01 48(1) 0.258271D-01 0.123388D-02 0.299721D-02 49(1) 0.137839D-02 0.562318D-02 -0.189930D-02 50(1) -0.112002D-02 -0.376222D-02 -0.362718D-01 51(1) 0.314317D-01 0.295435D-02 -0.220019D-01 52(1) 0.325775D-01 0.605858D-02 0.573606D-02 53(1) 0.501163D-02 0.460335D-02 0.221737D-01 54(1) -0.445681D-01 0.379090D-03 -0.168301D-02 55(1) 0.120034D-01 0.401380D-03 -0.739184D-04 56(1) -0.407886D-02 0.193839D-02 0.107568D-01 57(1) 0.137820D-01 0.112684D-02 0.716260D-02 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.914883D-05 -0.830061D-03 -0.194389D-02 2(2) 0.319315D-03 0.528160D-03 0.144978D-02 3(2) -0.226051D-03 0.792717D-03 0.634896D-04 4(2) 0.191676D-02 0.145029D-02 0.140851D-03 5(2) -0.189498D-02 0.669761D-03 -0.299228D-04 6(2) -0.196791D-02 0.688006D-03 -0.115793D-04 7(2) 0.191239D-02 -0.111057D-02 -0.205962D-04 8(2) -0.859235D-03 -0.835036D-03 0.146231D-02 9(2) 0.199847D-03 0.923511D-04 -0.588989D-04 10(2) 0.890332D-04 0.916449D-03 -0.120950D-02 11(2) -0.996401D-03 -0.985976D-04 -0.424624D-05 12(2) 0.130619D-02 -0.598766D-03 0.953381D-05 13(2) 0.137353D-03 0.794743D-03 -0.618940D-04 14(2) -0.474413D-02 0.120873D-02 -0.413543D-03 15(2) 0.912679D-02 -0.397778D-02 0.153787D-02 16(2) 0.296699D-02 0.338544D-02 -0.300761D-03 17(2) 0.990701D-02 -0.385646D-02 -0.108606D-03 18(2) -0.158615D-02 0.183830D-03 0.351287D-03 19(2) 0.257063D-02 -0.143263D-02 -0.189666D-02 20(2) -0.225675D-02 -0.138151D-02 0.504594D-02 21(2) 0.299265D-02 0.421436D-02 -0.889925D-03 22(2) 0.433729D-03 -0.777855D-03 0.111895D-03 23(2) 0.259265D-02 -0.927922D-03 0.133120D-03 24(2) 0.309493D-03 -0.431750D-03 0.154712D-03 25(2) 0.848301D-03 -0.358917D-03 -0.349184D-04 26(2) -0.160672D-03 -0.505122D-03 -0.544633D-05 27(2) -0.155600D-03 -0.739118D-03 0.517337D-04 28(2) 0.113505D-02 -0.617818D-03 -0.254671D-04 29(2) -0.340975D-03 -0.100350D-03 0.454319D-04 30(2) -0.110898D-02 0.261881D-03 -0.599443D-04 31(2) -0.949760D-03 0.189187D-03 0.288283D-04 32(2) -0.531706D-03 0.138338D-03 0.318414D-04 33(2) 0.251026D-03 0.787607D-03 -0.812110D-04 34(2) 0.129716D-02 -0.318050D-03 0.492297D-03 35(2) 0.761229D-03 -0.629109D-03 -0.450748D-03 36(2) -0.149361D-04 -0.850333D-04 -0.125098D-03 37(2) -0.432180D-03 -0.659201D-04 0.195874D-04 38(2) -0.962339D-03 0.463054D-03 0.120794D-03 39(2) 0.401162D-04 0.264142D-03 -0.346252D-03 40(2) -0.684549D-03 0.221931D-02 0.133683D-03 41(2) -0.752819D-03 0.242262D-02 -0.283348D-03 42(2) 0.288252D-02 -0.103609D-02 -0.128005D-02 43(2) -0.249427D-02 0.731656D-03 0.170711D-02 44(2) 0.175000D-02 -0.754867D-04 -0.167961D-02 45(2) 0.752261D-02 -0.699532D-02 -0.873715D-04 46(2) 0.270891D-02 -0.311483D-03 0.483470D-02 47(2) 0.284890D-02 -0.120582D-02 -0.703964D-03 48(2) -0.136598D-02 0.136938D-02 0.332999D-03 49(2) 0.242133D-02 -0.527142D-03 0.268031D-02 50(2) -0.248772D-02 0.101217D-02 -0.601268D-04 51(2) -0.726207D-03 0.238314D-03 0.463962D-03 52(2) -0.666748D-03 0.114591D-03 0.184218D-03 53(2) -0.138832D-02 0.289016D-03 0.905226D-05 54(2) 0.110628D-02 0.106248D-02 0.317443D-02 55(2) -0.372098D-03 0.568613D-03 -0.609813D-03 56(2) -0.232800D-03 0.360257D-03 0.123155D-03 57(2) 0.898921D-03 0.360251D-03 0.161413D-03 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.143495D-03 -0.403703D-04 0.413721D-03 3(1) 1(1) 0.648167D-04 -0.672873D-03 -0.744602D-03 3(1) 2(1) -0.680316D-03 0.368723D-03 -0.126658D-02 4(1) 1(1) -0.251497D-03 -0.272099D-03 0.904375D-04 4(1) 2(1) 0.364177D-04 -0.136432D-03 -0.377105D-03 4(1) 3(1) 0.374600D-03 -0.149166D-04 -0.144717D-02 5(1) 1(1) 0.297892D-03 -0.413062D-03 -0.355076D-03 5(1) 2(1) 0.537981D-03 0.920270D-04 0.421379D-03 5(1) 3(1) -0.266468D-03 -0.238523D-03 -0.283746D-03 5(1) 4(1) -0.250156D-04 -0.608292D-04 0.526412D-04 6(1) 1(1) -0.204625D-03 -0.333623D-04 -0.781522D-04 6(1) 2(1) 0.215225D-03 -0.112852D-03 -0.791939D-04 6(1) 3(1) -0.185923D-03 0.938848D-04 -0.690264D-05 6(1) 4(1) -0.248987D-04 -0.196963D-04 -0.857030D-05 6(1) 5(1) 0.475843D-03 0.919490D-03 0.144741D-02 7(1) 1(1) -0.187348D-03 0.251185D-03 0.692190D-05 7(1) 2(1) 0.514208D-03 -0.535279D-03 -0.146181D-04 7(1) 3(1) 0.947101D-03 -0.878348D-03 0.159365D-03 7(1) 4(1) -0.113427D-03 0.178771D-03 0.637506D-03 7(1) 5(1) -0.107265D-04 0.266424D-04 -0.234461D-04 7(1) 6(1) 0.894269D-05 -0.322003D-04 -0.714686D-04 8(1) 1(1) -0.670427D-04 -0.128563D-03 0.155595D-04 8(1) 2(1) -0.653718D-03 -0.110428D-02 0.278584D-03 8(1) 3(1) 0.379054D-03 0.664233D-03 -0.139500D-03 8(1) 4(1) -0.144261D-03 -0.189090D-03 0.638883D-04 8(1) 5(1) -0.881579D-03 -0.140225D-04 0.429712D-03 8(1) 6(1) -0.798518D-03 0.367436D-03 0.336479D-03 8(1) 7(1) -0.339531D-04 -0.304239D-05 0.503140D-04 9(1) 1(1) 0.105270D-03 0.288304D-03 -0.102506D-03 9(1) 2(1) -0.661667D-04 -0.501290D-04 0.144697D-03 9(1) 3(1) 0.195306D-03 0.228228D-03 0.480408D-03 9(1) 4(1) 0.120977D-02 0.370994D-04 -0.133431D-03 9(1) 5(1) -0.349755D-03 0.222486D-03 -0.196518D-03 9(1) 6(1) 0.168910D-03 -0.212129D-03 0.233026D-03 9(1) 7(1) -0.411516D-04 -0.498829D-04 -0.857402D-03 9(1) 8(1) -0.116931D-04 0.434151D-05 0.108141D-03 10(1) 1(1) 0.549391D-03 0.101858D-02 0.270193D-04 10(1) 2(1) -0.105037D-04 -0.479493D-04 -0.120322D-03 10(1) 3(1) 0.976636D-04 0.432204D-03 -0.192096D-03 10(1) 4(1) -0.229599D-03 0.119805D-03 0.912731D-06 10(1) 5(1) -0.632740D-03 0.772949D-03 -0.314063D-03 10(1) 6(1) 0.395570D-03 -0.488164D-03 0.614061D-03 10(1) 7(1) -0.299312D-04 0.249840D-05 0.276585D-03 10(1) 8(1) -0.489841D-04 0.378187D-04 0.898303D-04 10(1) 9(1) -0.368736D-04 0.405430D-03 -0.467323D-03 11(1) 1(1) -0.984138D-04 -0.511952D-04 0.600976D-03 11(1) 2(1) 0.430257D-05 -0.115141D-03 -0.300991D-03 11(1) 3(1) -0.353298D-04 0.145149D-04 0.338081D-03 11(1) 4(1) 0.202498D-04 0.472440D-05 0.115705D-04 11(1) 5(1) -0.788355D-03 0.836785D-03 0.935840D-04 11(1) 6(1) -0.926512D-03 -0.121698D-02 0.955258D-03 11(1) 7(1) 0.383638D-04 -0.146499D-04 -0.928883D-04 11(1) 8(1) -0.316301D-03 0.288996D-03 0.306855D-03 11(1) 9(1) -0.238818D-03 -0.679587D-04 -0.191683D-04 11(1) 10(1) -0.982457D-03 -0.448521D-03 0.789543D-04 12(1) 1(1) 0.634211D-04 -0.744456D-04 -0.131425D-03 12(1) 2(1) -0.183247D-04 -0.156109D-04 0.211182D-03 12(1) 3(1) -0.295254D-04 -0.169283D-04 0.467919D-03 12(1) 4(1) -0.618017D-03 -0.278325D-03 -0.581671D-04 12(1) 5(1) -0.308388D-04 0.192948D-04 -0.407262D-04 12(1) 6(1) -0.604084D-04 -0.277846D-04 0.462474D-04 12(1) 7(1) 0.782598D-04 0.139275D-03 0.228590D-02 12(1) 8(1) -0.272341D-05 -0.483082D-04 0.732238D-04 12(1) 9(1) -0.730623D-03 0.746472D-04 0.718866D-05 12(1) 10(1) 0.164465D-03 -0.514645D-04 0.365776D-04 12(1) 11(1) -0.119457D-03 0.420615D-04 0.152509D-04 13(1) 1(1) 0.958132D-04 -0.461655D-04 -0.341993D-03 13(1) 2(1) -0.163897D-03 -0.263895D-04 -0.566389D-03 13(1) 3(1) 0.103263D-03 -0.441129D-05 0.933757D-04 13(1) 4(1) -0.148378D-05 0.633413D-04 -0.993752D-04 13(1) 5(1) -0.100929D-02 -0.136834D-02 -0.310498D-03 13(1) 6(1) 0.522104D-03 -0.722163D-03 0.296261D-03 13(1) 7(1) 0.159384D-04 0.125802D-04 -0.499366D-05 13(1) 8(1) 0.373799D-04 0.971830D-04 0.152321D-03 13(1) 9(1) -0.272071D-04 -0.149257D-04 -0.127599D-04 13(1) 10(1) -0.573207D-04 0.342727D-03 -0.120298D-03 13(1) 11(1) 0.260801D-03 0.133947D-02 -0.135553D-03 13(1) 12(1) -0.261626D-05 0.103953D-03 -0.918084D-06 14(1) 1(1) 0.283120D-03 -0.123648D-03 0.858699D-04 14(1) 2(1) -0.644782D-03 0.351228D-03 0.159358D-04 14(1) 3(1) -0.101138D-02 0.486496D-03 -0.269126D-03 14(1) 4(1) 0.206755D-03 -0.132973D-03 -0.129168D-02 14(1) 5(1) -0.615690D-04 -0.123208D-03 0.897675D-04 14(1) 6(1) -0.127982D-03 0.645698D-04 0.295223D-04 14(1) 7(1) 0.649131D-03 -0.468837D-03 0.410959D-04 14(1) 8(1) 0.875265D-04 0.132768D-03 -0.119276D-03 14(1) 9(1) 0.153185D-03 0.157204D-03 0.132860D-02 14(1) 10(1) 0.165933D-03 0.119250D-03 -0.376718D-03 14(1) 11(1) -0.358109D-04 0.639286D-05 0.707538D-04 14(1) 12(1) -0.515397D-05 0.240723D-04 0.414576D-03 14(1) 13(1) -0.279867D-04 0.327007D-04 -0.111996D-03 15(1) 1(1) 0.416993D-04 0.393961D-03 0.159849D-03 15(1) 2(1) 0.268402D-03 0.222193D-03 -0.307100D-03 15(1) 3(1) 0.134103D-03 -0.858907D-04 -0.495415D-03 15(1) 4(1) 0.108884D-02 0.466393D-03 0.166047D-03 15(1) 5(1) -0.477130D-03 -0.771907D-03 0.845606D-03 15(1) 6(1) -0.125292D-02 0.598064D-03 0.205272D-04 15(1) 7(1) -0.423983D-04 0.548574D-04 0.348441D-03 15(1) 8(1) -0.533865D-03 0.924487D-04 0.175150D-03 15(1) 9(1) 0.108225D-02 -0.100217D-03 -0.698231D-04 15(1) 10(1) 0.104482D-03 -0.125559D-03 0.287019D-03 15(1) 11(1) 0.482028D-03 0.904340D-03 0.584402D-03 15(1) 12(1) -0.728943D-04 -0.956929D-04 -0.595296D-05 15(1) 13(1) -0.433549D-03 0.442246D-03 0.198934D-03 15(1) 14(1) -0.429588D-03 0.112093D-01 -0.665779D-02 16(1) 1(1) 0.246124D-03 0.201060D-03 -0.310997D-03 16(1) 2(1) 0.169642D-03 0.171647D-03 0.466279D-03 16(1) 3(1) -0.231803D-03 -0.977165D-04 0.808441D-03 16(1) 4(1) -0.163258D-02 -0.579759D-03 -0.431816D-04 16(1) 5(1) 0.355612D-04 -0.693885D-03 0.424270D-03 16(1) 6(1) -0.616614D-03 0.586425D-03 -0.357879D-03 16(1) 7(1) -0.530610D-04 -0.162187D-04 -0.596469D-03 16(1) 8(1) -0.148984D-03 -0.328874D-04 0.199228D-04 16(1) 9(1) -0.123481D-02 0.284642D-04 0.163528D-03 16(1) 10(1) 0.939443D-03 -0.579627D-04 0.426494D-03 16(1) 11(1) 0.800972D-03 0.509919D-03 0.290837D-03 16(1) 12(1) 0.766508D-04 0.250225D-03 -0.217908D-04 16(1) 13(1) -0.933615D-04 -0.124924D-03 0.802789D-04 16(1) 14(1) 0.549667D-03 0.107303D-01 0.359735D-02 16(1) 15(1) 0.262871D-02 -0.326097D-02 0.337347D-03 17(1) 1(1) 0.405894D-04 0.601690D-04 0.127679D-03 17(1) 2(1) 0.845196D-04 0.460259D-04 -0.882999D-04 17(1) 3(1) -0.776975D-04 -0.228591D-04 0.400981D-03 17(1) 4(1) -0.446150D-03 -0.160176D-03 -0.154592D-04 17(1) 5(1) -0.118776D-02 0.507826D-03 0.737294D-04 17(1) 6(1) -0.676457D-03 -0.751583D-03 0.134353D-02 17(1) 7(1) 0.570500D-04 -0.266288D-04 -0.176820D-03 17(1) 8(1) -0.428519D-03 0.241577D-03 0.588526D-03 17(1) 9(1) -0.511772D-03 0.139272D-03 -0.132786D-03 17(1) 10(1) -0.704099D-03 0.624757D-05 -0.436144D-03 17(1) 11(1) -0.183740D-02 0.266193D-03 0.908658D-04 17(1) 12(1) -0.607730D-04 0.989465D-04 0.423555D-04 17(1) 13(1) 0.338056D-03 0.219390D-02 0.652329D-04 17(1) 14(1) -0.530783D-02 -0.622310D-02 -0.304911D-02 17(1) 15(1) 0.293273D-02 0.271736D-02 -0.625679D-03 17(1) 16(1) -0.100379D-01 -0.629660D-02 0.208967D-02 18(1) 1(1) 0.146840D-03 0.313782D-03 0.229975D-03 18(1) 2(1) -0.117941D-03 -0.141232D-03 -0.131685D-03 18(1) 3(1) 0.221905D-04 0.160692D-03 -0.101137D-03 18(1) 4(1) -0.351321D-04 -0.650850D-04 0.165072D-04 18(1) 5(1) 0.838763D-04 0.684073D-04 0.404617D-05 18(1) 6(1) -0.940006D-07 -0.383802D-04 -0.951856D-04 18(1) 7(1) -0.435546D-04 -0.139081D-03 -0.206782D-02 18(1) 8(1) -0.536374D-04 -0.842046D-04 0.905996D-04 18(1) 9(1) 0.284979D-03 0.195975D-03 -0.238063D-04 18(1) 10(1) -0.100763D-03 0.833542D-04 -0.258053D-03 18(1) 11(1) 0.176794D-04 -0.166758D-03 0.213434D-04 18(1) 12(1) -0.139753D-02 0.742128D-03 -0.707976D-05 18(1) 13(1) 0.190886D-04 -0.133169D-04 0.379263D-04 18(1) 14(1) -0.133801D-04 -0.246992D-03 0.660257D-04 18(1) 15(1) 0.127616D-03 -0.466966D-03 0.694383D-03 18(1) 16(1) -0.115732D-02 0.145563D-02 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0.100526D-02 54(1) 50(1) -0.189753D-02 -0.228073D-03 -0.618582D-03 54(1) 51(1) -0.953650D-04 -0.177989D-04 0.195880D-03 54(1) 52(1) -0.667026D-03 -0.956873D-03 -0.571819D-03 54(1) 53(1) -0.738395D-03 -0.322651D-03 0.122209D-03 55(1) 1(1) 0.322727D-03 0.580803D-04 -0.209330D-03 55(1) 2(1) -0.651901D-03 0.329965D-03 -0.913378D-03 55(1) 3(1) -0.198251D-02 0.248310D-03 0.676736D-03 55(1) 4(1) 0.547517D-03 0.804104D-03 0.147578D-02 55(1) 5(1) 0.760583D-03 0.360936D-03 0.382122D-03 55(1) 6(1) -0.458052D-03 -0.253988D-03 0.180711D-03 55(1) 7(1) -0.893848D-03 0.336467D-03 0.344898D-03 55(1) 8(1) -0.166667D-03 -0.906644D-04 -0.290850D-03 55(1) 9(1) -0.707380D-03 0.116101D-03 -0.314784D-03 55(1) 10(1) -0.781481D-04 0.552457D-03 -0.196675D-03 55(1) 11(1) -0.331388D-03 0.122206D-03 -0.415328D-03 55(1) 12(1) 0.624371D-03 0.107728D-04 -0.401474D-03 55(1) 13(1) 0.696765D-04 0.649860D-04 -0.654562D-04 55(1) 14(1) 0.831974D-03 -0.724598D-03 -0.986632D-04 55(1) 15(1) -0.105021D-03 -0.296749D-03 -0.477418D-03 55(1) 16(1) 0.141486D-03 0.529167D-03 0.582851D-03 55(1) 17(1) 0.977105D-04 -0.793235D-04 0.383847D-03 55(1) 18(1) 0.180078D-03 0.326559D-03 0.769225D-03 55(1) 19(1) -0.148013D-03 -0.756823D-03 -0.165437D-03 55(1) 20(1) 0.178461D-03 0.976493D-04 0.114547D-03 55(1) 21(1) -0.831630D-03 -0.135904D-03 -0.202244D-03 55(1) 22(1) 0.144490D-04 0.104725D-02 0.368332D-03 55(1) 23(1) -0.509691D-03 -0.147633D-02 -0.392852D-03 55(1) 24(1) -0.620675D-03 0.233394D-03 -0.180096D-03 55(1) 25(1) -0.268247D-03 -0.241393D-03 0.136097D-02 55(1) 26(1) 0.121730D-02 -0.278257D-02 0.114411D-03 55(1) 27(1) 0.810885D-03 0.179105D-03 0.197344D-03 55(1) 28(1) 0.346361D-03 -0.478712D-04 0.298084D-03 55(1) 29(1) 0.218850D-03 -0.885467D-04 -0.771083D-04 55(1) 30(1) 0.382606D-03 0.242452D-04 0.130796D-02 55(1) 31(1) -0.295737D-03 0.321466D-04 -0.612743D-04 55(1) 32(1) -0.830185D-04 0.663909D-04 0.613805D-04 55(1) 33(1) 0.292189D-03 -0.450514D-03 -0.233396D-03 55(1) 34(1) -0.182278D-03 0.462766D-03 -0.246735D-03 55(1) 35(1) -0.107854D-02 -0.138304D-02 0.737658D-04 55(1) 36(1) -0.606749D-02 0.256124D-02 -0.242118D-03 55(1) 37(1) 0.105877D-02 0.278135D-03 0.537410D-03 55(1) 38(1) -0.760349D-03 -0.167272D-03 -0.103571D-03 55(1) 39(1) 0.154318D-02 0.263139D-03 0.134116D-02 55(1) 40(1) 0.865266D-03 0.149015D-02 0.302370D-02 55(1) 41(1) -0.241198D-02 0.164250D-02 -0.224566D-02 55(1) 42(1) -0.191268D-02 -0.395155D-02 -0.188905D-02 55(1) 43(1) -0.374979D-02 -0.199152D-01 -0.489250D-02 55(1) 44(1) -0.263204D-03 0.218841D-01 0.728534D-02 55(1) 45(1) -0.843689D-02 0.114159D-01 -0.102843D-01 55(1) 46(1) 0.263195D-02 -0.620318D-04 -0.378774D-02 55(1) 47(1) -0.123417D-02 -0.283263D-03 -0.548217D-03 55(1) 48(1) 0.140280D-02 -0.367713D-03 -0.242456D-03 55(1) 49(1) 0.138311D-02 0.304558D-03 -0.638994D-03 55(1) 50(1) 0.103754D-02 -0.945936D-04 -0.386035D-03 55(1) 51(1) 0.341200D-03 0.874711D-04 0.109407D-02 55(1) 52(1) -0.812284D-03 -0.487832D-03 0.472051D-03 55(1) 53(1) -0.228878D-03 -0.279524D-04 0.152421D-03 55(1) 54(1) 0.199145D-02 0.678490D-03 -0.997973D-03 56(1) 1(1) -0.441671D-03 0.450614D-03 -0.512942D-04 56(1) 2(1) 0.617673D-03 -0.358597D-03 -0.282602D-03 56(1) 3(1) 0.983424D-03 -0.163468D-02 0.275615D-04 56(1) 4(1) -0.273998D-03 -0.207083D-03 -0.203974D-02 56(1) 5(1) 0.632260D-03 0.414428D-03 0.397305D-03 56(1) 6(1) -0.237244D-03 -0.497145D-03 0.223347D-03 56(1) 7(1) 0.514686D-03 -0.861197D-03 -0.168193D-03 56(1) 8(1) -0.372226D-03 -0.381255D-03 -0.217013D-03 56(1) 9(1) 0.391106D-03 0.139791D-03 0.629554D-02 56(1) 10(1) -0.235486D-03 -0.163232D-02 -0.228251D-02 56(1) 11(1) -0.158471D-03 0.393497D-03 -0.484794D-03 56(1) 12(1) -0.492595D-02 -0.694677D-02 0.181241D-02 56(1) 13(1) 0.296371D-04 0.270492D-03 0.158746D-02 56(1) 14(1) -0.135699D-02 0.136033D-02 0.982585D-04 56(1) 15(1) 0.153733D-03 0.145893D-03 0.609858D-03 56(1) 16(1) -0.125415D-03 -0.296897D-03 -0.855294D-03 56(1) 17(1) -0.142666D-04 -0.243650D-03 0.138561D-03 56(1) 18(1) 0.111184D-04 -0.436909D-04 -0.950454D-03 56(1) 19(1) -0.430405D-03 -0.557403D-03 -0.293398D-03 56(1) 20(1) -0.585016D-03 -0.371651D-03 -0.227434D-03 56(1) 21(1) -0.597208D-03 -0.222116D-03 -0.337765D-02 56(1) 22(1) 0.473111D-04 0.113582D-03 -0.817275D-04 56(1) 23(1) 0.430723D-03 -0.772578D-04 0.802677D-04 56(1) 24(1) -0.136358D-03 -0.151901D-03 -0.108466D-03 56(1) 25(1) 0.105516D-03 -0.213967D-03 0.164913D-03 56(1) 26(1) -0.173350D-03 0.891359D-04 -0.395633D-03 56(1) 27(1) 0.222610D-03 -0.900007D-03 -0.988019D-04 56(1) 28(1) -0.771125D-03 0.439293D-03 0.907748D-04 56(1) 29(1) 0.387674D-03 -0.286777D-03 -0.202831D-04 56(1) 30(1) -0.269921D-03 -0.336143D-03 0.387602D-03 56(1) 31(1) -0.301244D-03 -0.260818D-03 -0.505410D-03 56(1) 32(1) 0.909123D-04 0.307548D-03 -0.248181D-04 56(1) 33(1) -0.445344D-03 0.911939D-04 -0.690313D-03 56(1) 34(1) 0.117876D-01 0.169128D-01 -0.160277D-02 56(1) 35(1) -0.261038D-02 -0.342927D-02 0.232980D-03 56(1) 36(1) -0.598942D-03 0.924808D-04 0.145325D-03 56(1) 37(1) 0.273944D-04 -0.298800D-03 0.346086D-03 56(1) 38(1) -0.217371D-04 0.366491D-03 0.625095D-03 56(1) 39(1) 0.992113D-04 -0.324468D-03 0.444524D-04 56(1) 40(1) -0.246932D-03 -0.172289D-03 -0.363327D-03 56(1) 41(1) -0.894816D-03 0.360793D-03 -0.130208D-03 56(1) 42(1) 0.111275D-02 0.355418D-02 0.112123D-02 56(1) 43(1) -0.153602D-02 -0.213944D-02 0.129981D-03 56(1) 44(1) -0.613250D-02 0.431116D-02 -0.398071D-02 56(1) 45(1) -0.672665D-04 0.112195D-02 -0.415255D-03 56(1) 46(1) -0.944270D-03 0.121135D-03 0.555888D-03 56(1) 47(1) 0.404644D-03 -0.202690D-03 0.494454D-04 56(1) 48(1) -0.575993D-04 -0.292985D-04 -0.571048D-03 56(1) 49(1) -0.303958D-01 -0.851692D-03 -0.248576D-03 56(1) 50(1) -0.107028D-02 -0.236637D-02 -0.518445D-04 56(1) 51(1) 0.937878D-04 -0.444361D-02 -0.214767D-03 56(1) 52(1) -0.868736D-03 -0.140956D-03 -0.498347D-03 56(1) 53(1) 0.719853D-03 0.816456D-03 0.729764D-05 56(1) 54(1) 0.136510D-03 0.874800D-04 0.150971D-02 56(1) 55(1) -0.404504D-03 0.154822D-03 0.321648D-03 57(1) 1(1) 0.651664D-03 0.410301D-04 -0.622932D-03 57(1) 2(1) 0.729873D-03 -0.902960D-03 0.578893D-03 57(1) 3(1) 0.316158D-03 -0.102567D-03 -0.550624D-03 57(1) 4(1) 0.162575D-03 0.685532D-03 -0.826795D-03 57(1) 5(1) -0.829293D-03 0.773915D-03 0.269630D-03 57(1) 6(1) 0.849047D-03 0.165457D-02 -0.151740D-03 57(1) 7(1) 0.107758D-03 -0.330350D-03 0.371331D-03 57(1) 8(1) -0.172068D-03 -0.856669D-03 -0.824959D-03 57(1) 9(1) -0.915887D-03 -0.915231D-03 0.557155D-02 57(1) 10(1) 0.383507D-03 -0.296779D-02 -0.971945D-03 57(1) 11(1) 0.148194D-02 -0.510575D-03 0.596129D-06 57(1) 12(1) 0.637781D-03 0.172651D-03 -0.118516D-02 57(1) 13(1) 0.779805D-03 -0.297921D-03 0.757653D-03 57(1) 14(1) -0.471895D-03 0.528110D-03 -0.149444D-03 57(1) 15(1) 0.167105D-03 -0.415879D-03 0.177104D-03 57(1) 16(1) 0.364741D-03 0.317204D-03 -0.403239D-03 57(1) 17(1) -0.314507D-03 0.189443D-03 0.116002D-03 57(1) 18(1) 0.107863D-03 0.383477D-03 -0.303382D-03 57(1) 19(1) 0.391134D-03 0.873072D-03 -0.200345D-03 57(1) 20(1) -0.917256D-03 -0.663474D-03 -0.527899D-03 57(1) 21(1) 0.463530D-03 0.183790D-03 -0.864157D-03 57(1) 22(1) -0.454650D-03 -0.189849D-03 -0.282040D-03 57(1) 23(1) -0.178202D-03 -0.266467D-04 0.840833D-04 57(1) 24(1) 0.131300D-02 0.334881D-04 0.476258D-03 57(1) 25(1) 0.171867D-03 0.568748D-03 -0.507076D-03 57(1) 26(1) 0.361101D-03 -0.267671D-03 -0.116151D-03 57(1) 27(1) 0.575382D-04 -0.346159D-03 0.180846D-03 57(1) 28(1) 0.526648D-02 0.312764D-02 0.238389D-02 57(1) 29(1) -0.768292D-03 0.298004D-03 0.404835D-03 57(1) 30(1) 0.949330D-03 0.135005D-02 0.653693D-03 57(1) 31(1) 0.124600D-02 -0.878623D-04 -0.483215D-04 57(1) 32(1) -0.176880D-02 -0.226793D-03 -0.194811D-03 57(1) 33(1) -0.750623D-03 0.696784D-03 -0.243033D-03 57(1) 34(1) 0.704257D-03 -0.911425D-03 0.564076D-04 57(1) 35(1) -0.118960D-02 -0.127340D-02 -0.307237D-04 57(1) 36(1) -0.683792D-03 0.219179D-04 0.198565D-03 57(1) 37(1) -0.115967D-02 -0.710158D-03 -0.300454D-02 57(1) 38(1) 0.206665D-02 0.575316D-03 0.317926D-02 57(1) 39(1) -0.491165D-03 -0.105217D-03 0.132059D-03 57(1) 40(1) 0.142871D-02 0.110780D-02 -0.850481D-04 57(1) 41(1) -0.168936D-02 -0.321790D-01 -0.534915D-02 57(1) 42(1) -0.379273D-03 -0.997145D-03 0.143825D-02 57(1) 43(1) 0.500634D-02 0.748599D-03 -0.164555D-02 57(1) 44(1) 0.141823D-01 -0.429752D-02 0.623964D-02 57(1) 45(1) -0.176872D-02 -0.374549D-03 -0.203366D-03 57(1) 46(1) 0.393382D-02 0.374226D-03 0.205806D-02 57(1) 47(1) 0.415453D-03 0.264843D-03 -0.743003D-03 57(1) 48(1) -0.115054D-02 -0.524056D-03 0.689598D-05 57(1) 49(1) 0.171721D-01 0.593521D-03 0.150292D-02 57(1) 50(1) -0.215890D-03 0.760199D-04 0.176737D-02 57(1) 51(1) -0.619613D-04 0.582374D-02 -0.422909D-03 57(1) 52(1) 0.158455D-02 -0.561138D-03 0.868659D-03 57(1) 53(1) 0.123499D-03 0.765354D-03 -0.185129D-04 57(1) 54(1) -0.335342D-03 -0.100452D-03 0.142057D-02 57(1) 55(1) -0.302238D-04 -0.358757D-03 0.835498D-04 57(1) 56(1) 0.566134D-03 -0.302213D-03 0.148614D-03 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.125151D-01 0.202585D-01 0.268348D-02 2(1) -0.276565D-02 0.867052D-03 0.152549D-01 3(1) 0.785720D-02 0.181276D-01 -0.886661D-02 4(1) 0.188520D-01 -0.100204D-01 -0.777016D-02 5(1) 0.122992D-01 0.151818D-02 -0.330401D-01 6(1) -0.243669D-01 0.262531D-02 -0.183596D-01 7(1) -0.803507D-02 0.285604D-03 0.118584D-02 8(1) -0.146473D-01 -0.108895D-01 0.629947D-02 9(1) 0.768949D-03 0.753124D-02 -0.122823D-02 10(1) 0.317238D-02 0.122083D-01 0.387550D-03 11(1) -0.915813D-02 -0.198363D-02 -0.823878D-02 12(1) -0.461492D-02 -0.154349D-01 0.495818D-02 13(1) -0.333601D-02 0.201536D-01 -0.254430D-02 14(1) 0.132216D-02 -0.271950D-02 -0.128353D-01 15(1) 0.548392D-02 -0.274714D-02 -0.757163D-02 16(1) -0.109817D-01 0.325420D-02 -0.768455D-02 17(1) -0.100794D-01 -0.906158D-02 0.169791D-02 18(1) 0.199426D-01 -0.223723D-02 -0.183159D-01 19(1) -0.842229D-02 0.658755D-02 -0.188083D-01 20(1) -0.445889D-02 0.635623D-02 -0.100471D-01 21(1) 0.117162D-02 -0.608353D-02 0.109403D-02 22(1) 0.227775D-02 -0.102433D-02 0.184069D-02 23(1) -0.229804D-02 -0.244285D-02 0.672040D-02 24(1) 0.748867D-02 -0.799698D-03 0.484462D-02 25(1) -0.103556D-01 0.838636D-02 0.261244D-03 26(1) -0.615356D-02 -0.889423D-02 0.168644D-02 27(1) 0.554544D-03 0.920543D-03 0.741535D-02 28(1) 0.109636D-02 -0.299126D-02 0.281776D-02 29(1) 0.827419D-03 -0.312178D-02 -0.931532D-02 30(1) -0.327730D-01 0.145395D-01 0.235338D-03 31(1) 0.122005D-01 0.196260D-01 -0.180285D-02 32(1) 0.248949D-01 -0.146998D-01 -0.573283D-03 33(1) -0.166380D-01 -0.146934D-01 0.218286D-02 34(1) 0.154789D-03 0.863054D-03 0.194151D-01 35(1) 0.133138D-01 0.480696D-02 0.108935D-01 36(1) -0.413783D-02 -0.497671D-02 -0.699196D-02 37(1) 0.920282D-03 -0.352383D-03 0.457230D-02 38(1) 0.839030D-02 0.328705D-01 -0.209062D-01 39(1) -0.218481D-02 0.269898D-01 0.534822D-02 40(1) 0.114457D-01 0.713455D-01 0.168234D-01 41(1) 0.526892D-01 -0.357483D-01 0.419155D-01 42(1) -0.610953D-01 -0.134893D-01 0.468199D-01 43(1) 0.490904D-04 -0.226747D-01 -0.491916D-01 44(1) -0.557204D-01 0.590580D-02 0.126267D-01 45(1) 0.148634D-01 -0.198982D-02 0.233471D-01 46(1) -0.133734D-01 0.258739D-02 -0.456813D-02 47(1) 0.102348D-01 0.125023D-01 0.100245D-01 48(1) 0.258271D-01 0.123388D-02 0.299721D-02 49(1) -0.527899D-02 0.454287D-02 -0.110377D-02 50(1) 0.641001D-02 -0.350533D-02 -0.439451D-01 51(1) 0.422154D-01 0.722560D-02 -0.430510D-02 52(1) 0.147920D-01 0.144897D-02 -0.713477D-02 53(1) -0.580327D-02 0.458281D-02 0.153181D-01 54(1) -0.370392D-01 -0.106516D-02 -0.777673D-02 55(1) 0.162800D-01 0.185318D-02 0.656167D-02 56(1) -0.233816D-01 0.104113D-02 0.437366D-02 57(1) 0.112820D-01 0.196038D-02 0.117738D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.636849D-03 -0.139121D-02 -0.217568D-02 2(2) 0.970448D-03 0.129643D-02 0.204457D-03 3(2) -0.865559D-03 0.270035D-03 -0.368824D-03 4(2) -0.123546D-02 -0.530108D-03 0.996059D-03 5(2) -0.160301D-03 0.105324D-03 0.133039D-04 6(2) -0.192911D-02 0.903818D-03 -0.130912D-04 7(2) 0.970556D-03 -0.348880D-03 0.376166D-04 8(2) -0.120474D-02 -0.756122D-03 0.138885D-02 9(2) 0.901138D-03 0.460838D-03 -0.546857D-03 10(2) 0.449859D-03 0.691766D-03 -0.902839D-03 11(2) -0.154551D-02 0.491128D-03 -0.742002D-03 12(2) 0.215072D-02 -0.109532D-02 0.119512D-06 13(2) -0.812288D-03 0.881557D-03 -0.125004D-03 14(2) 0.922947D-02 -0.161306D-01 -0.226563D-02 15(2) 0.213608D-02 0.135335D-01 -0.205814D-02 16(2) -0.962561D-02 0.998891D-02 0.345759D-02 17(2) -0.180861D-01 -0.426503D-02 -0.677688D-02 18(2) 0.149237D-02 0.167281D-01 0.225331D-03 19(2) -0.254289D-02 -0.435024D-02 -0.368911D-02 20(2) -0.225675D-02 -0.138151D-02 0.504594D-02 21(2) -0.115119D-02 -0.503739D-02 0.173331D-03 22(2) -0.112088D-02 -0.110490D-03 0.161005D-04 23(2) 0.237773D-02 -0.120577D-02 0.173154D-03 24(2) 0.309493D-03 -0.431750D-03 0.154712D-03 25(2) 0.848301D-03 -0.358917D-03 -0.349184D-04 26(2) -0.160672D-03 -0.505122D-03 -0.544633D-05 27(2) -0.155600D-03 -0.739118D-03 0.517337D-04 28(2) 0.113505D-02 -0.617818D-03 -0.254671D-04 29(2) -0.340975D-03 -0.100350D-03 0.454319D-04 30(2) -0.110898D-02 0.261881D-03 -0.599443D-04 31(2) -0.949760D-03 0.189187D-03 0.288283D-04 32(2) -0.531706D-03 0.138338D-03 0.318414D-04 33(2) 0.251026D-03 0.787607D-03 -0.812110D-04 34(2) 0.129716D-02 -0.318050D-03 0.492297D-03 35(2) 0.761229D-03 -0.629109D-03 -0.450748D-03 36(2) -0.149361D-04 -0.850333D-04 -0.125098D-03 37(2) -0.432180D-03 -0.659201D-04 0.195874D-04 38(2) -0.962339D-03 0.463054D-03 0.120794D-03 39(2) 0.401162D-04 0.264142D-03 -0.346252D-03 40(2) -0.684549D-03 0.221931D-02 0.133683D-03 41(2) -0.752819D-03 0.242262D-02 -0.283348D-03 42(2) 0.288252D-02 -0.103609D-02 -0.128005D-02 43(2) -0.249427D-02 0.731656D-03 0.170711D-02 44(2) 0.175000D-02 -0.754867D-04 -0.167961D-02 45(2) 0.752261D-02 -0.699532D-02 -0.873715D-04 46(2) 0.270891D-02 -0.311483D-03 0.483470D-02 47(2) 0.284890D-02 -0.120582D-02 -0.703964D-03 48(2) -0.136598D-02 0.136938D-02 0.332999D-03 49(2) 0.242133D-02 -0.527142D-03 0.268031D-02 50(2) -0.248772D-02 0.101217D-02 -0.601268D-04 51(2) -0.726207D-03 0.238314D-03 0.463962D-03 52(2) -0.666748D-03 0.114591D-03 0.184218D-03 53(2) -0.138832D-02 0.289016D-03 0.905226D-05 54(2) 0.110628D-02 0.106248D-02 0.317443D-02 55(2) -0.372098D-03 0.568613D-03 -0.609813D-03 56(2) -0.463652D-03 0.251382D-03 0.757526D-04 57(2) 0.804538D-03 0.443141D-03 0.188369D-03 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.143495D-03 -0.403703D-04 0.413721D-03 3(1) 1(1) 0.648167D-04 -0.672873D-03 -0.744602D-03 3(1) 2(1) -0.680316D-03 0.368723D-03 -0.126658D-02 4(1) 1(1) -0.251497D-03 -0.272099D-03 0.904375D-04 4(1) 2(1) 0.364177D-04 -0.136432D-03 -0.377105D-03 4(1) 3(1) 0.374600D-03 -0.149166D-04 -0.144717D-02 5(1) 1(1) 0.297892D-03 -0.413062D-03 -0.355076D-03 5(1) 2(1) 0.537981D-03 0.920270D-04 0.421379D-03 5(1) 3(1) -0.266468D-03 -0.238523D-03 -0.283746D-03 5(1) 4(1) -0.250156D-04 -0.608292D-04 0.526412D-04 6(1) 1(1) -0.204625D-03 -0.333623D-04 -0.781522D-04 6(1) 2(1) 0.215225D-03 -0.112852D-03 -0.791939D-04 6(1) 3(1) -0.185923D-03 0.938848D-04 -0.690264D-05 6(1) 4(1) -0.248987D-04 -0.196963D-04 -0.857030D-05 6(1) 5(1) 0.475843D-03 0.919490D-03 0.144741D-02 7(1) 1(1) -0.187348D-03 0.251185D-03 0.692190D-05 7(1) 2(1) 0.514208D-03 -0.535279D-03 -0.146181D-04 7(1) 3(1) 0.947101D-03 -0.878348D-03 0.159365D-03 7(1) 4(1) -0.113427D-03 0.178771D-03 0.637506D-03 7(1) 5(1) -0.107265D-04 0.266424D-04 -0.234461D-04 7(1) 6(1) 0.894269D-05 -0.322003D-04 -0.714686D-04 8(1) 1(1) -0.670427D-04 -0.128563D-03 0.155595D-04 8(1) 2(1) -0.653718D-03 -0.110428D-02 0.278584D-03 8(1) 3(1) 0.379054D-03 0.664233D-03 -0.139500D-03 8(1) 4(1) -0.144261D-03 -0.189090D-03 0.638883D-04 8(1) 5(1) -0.881579D-03 -0.140225D-04 0.429712D-03 8(1) 6(1) -0.798518D-03 0.367436D-03 0.336479D-03 8(1) 7(1) -0.339531D-04 -0.304239D-05 0.503140D-04 9(1) 1(1) 0.105270D-03 0.288304D-03 -0.102506D-03 9(1) 2(1) -0.661667D-04 -0.501290D-04 0.144697D-03 9(1) 3(1) 0.195306D-03 0.228228D-03 0.480408D-03 9(1) 4(1) 0.120977D-02 0.370994D-04 -0.133431D-03 9(1) 5(1) -0.349755D-03 0.222486D-03 -0.196518D-03 9(1) 6(1) 0.168910D-03 -0.212129D-03 0.233026D-03 9(1) 7(1) -0.411516D-04 -0.498829D-04 -0.857402D-03 9(1) 8(1) -0.116931D-04 0.434151D-05 0.108141D-03 10(1) 1(1) 0.549391D-03 0.101858D-02 0.270193D-04 10(1) 2(1) -0.105037D-04 -0.479493D-04 -0.120322D-03 10(1) 3(1) 0.976636D-04 0.432204D-03 -0.192096D-03 10(1) 4(1) -0.229599D-03 0.119805D-03 0.912731D-06 10(1) 5(1) -0.632740D-03 0.772949D-03 -0.314063D-03 10(1) 6(1) 0.395570D-03 -0.488164D-03 0.614061D-03 10(1) 7(1) -0.299312D-04 0.249840D-05 0.276585D-03 10(1) 8(1) -0.489841D-04 0.378187D-04 0.898303D-04 10(1) 9(1) -0.368736D-04 0.405430D-03 -0.467323D-03 11(1) 1(1) -0.984138D-04 -0.511952D-04 0.600976D-03 11(1) 2(1) 0.430257D-05 -0.115141D-03 -0.300991D-03 11(1) 3(1) -0.353298D-04 0.145149D-04 0.338081D-03 11(1) 4(1) 0.202498D-04 0.472440D-05 0.115705D-04 11(1) 5(1) -0.788355D-03 0.836785D-03 0.935840D-04 11(1) 6(1) -0.926512D-03 -0.121698D-02 0.955258D-03 11(1) 7(1) 0.383638D-04 -0.146499D-04 -0.928883D-04 11(1) 8(1) -0.316301D-03 0.288996D-03 0.306855D-03 11(1) 9(1) -0.238818D-03 -0.679587D-04 -0.191683D-04 11(1) 10(1) -0.982457D-03 -0.448521D-03 0.789543D-04 12(1) 1(1) 0.634211D-04 -0.744456D-04 -0.131425D-03 12(1) 2(1) -0.183247D-04 -0.156109D-04 0.211182D-03 12(1) 3(1) -0.295254D-04 -0.169283D-04 0.467919D-03 12(1) 4(1) -0.618017D-03 -0.278325D-03 -0.581671D-04 12(1) 5(1) -0.308388D-04 0.192948D-04 -0.407262D-04 12(1) 6(1) -0.604084D-04 -0.277846D-04 0.462474D-04 12(1) 7(1) 0.782598D-04 0.139275D-03 0.228590D-02 12(1) 8(1) -0.272341D-05 -0.483082D-04 0.732238D-04 12(1) 9(1) -0.730623D-03 0.746472D-04 0.718866D-05 12(1) 10(1) 0.164465D-03 -0.514645D-04 0.365776D-04 12(1) 11(1) -0.119457D-03 0.420615D-04 0.152509D-04 13(1) 1(1) 0.958132D-04 -0.461655D-04 -0.341993D-03 13(1) 2(1) -0.163897D-03 -0.263895D-04 -0.566389D-03 13(1) 3(1) 0.103263D-03 -0.441129D-05 0.933757D-04 13(1) 4(1) -0.148378D-05 0.633413D-04 -0.993752D-04 13(1) 5(1) -0.100929D-02 -0.136834D-02 -0.310498D-03 13(1) 6(1) 0.522104D-03 -0.722163D-03 0.296261D-03 13(1) 7(1) 0.159384D-04 0.125802D-04 -0.499366D-05 13(1) 8(1) 0.373799D-04 0.971830D-04 0.152321D-03 13(1) 9(1) -0.272071D-04 -0.149257D-04 -0.127599D-04 13(1) 10(1) -0.573207D-04 0.342727D-03 -0.120298D-03 13(1) 11(1) 0.260801D-03 0.133947D-02 -0.135553D-03 13(1) 12(1) -0.261626D-05 0.103953D-03 -0.918084D-06 14(1) 1(1) 0.283120D-03 -0.123648D-03 0.858699D-04 14(1) 2(1) -0.644782D-03 0.351228D-03 0.159358D-04 14(1) 3(1) -0.101138D-02 0.486496D-03 -0.269126D-03 14(1) 4(1) 0.206755D-03 -0.132973D-03 -0.129168D-02 14(1) 5(1) -0.615690D-04 -0.123208D-03 0.897675D-04 14(1) 6(1) -0.127982D-03 0.645698D-04 0.295223D-04 14(1) 7(1) 0.649131D-03 -0.468837D-03 0.410959D-04 14(1) 8(1) 0.875265D-04 0.132768D-03 -0.119276D-03 14(1) 9(1) 0.153185D-03 0.157204D-03 0.132860D-02 14(1) 10(1) 0.165933D-03 0.119250D-03 -0.376718D-03 14(1) 11(1) -0.358109D-04 0.639286D-05 0.707538D-04 14(1) 12(1) -0.515397D-05 0.240723D-04 0.414576D-03 14(1) 13(1) -0.279867D-04 0.327007D-04 -0.111996D-03 15(1) 1(1) 0.416993D-04 0.393961D-03 0.159849D-03 15(1) 2(1) 0.268402D-03 0.222193D-03 -0.307100D-03 15(1) 3(1) 0.134103D-03 -0.858907D-04 -0.495415D-03 15(1) 4(1) 0.108884D-02 0.466393D-03 0.166047D-03 15(1) 5(1) -0.477130D-03 -0.771907D-03 0.845606D-03 15(1) 6(1) -0.125292D-02 0.598064D-03 0.205272D-04 15(1) 7(1) -0.423983D-04 0.548574D-04 0.348441D-03 15(1) 8(1) -0.533865D-03 0.924487D-04 0.175150D-03 15(1) 9(1) 0.108225D-02 -0.100217D-03 -0.698231D-04 15(1) 10(1) 0.104482D-03 -0.125559D-03 0.287019D-03 15(1) 11(1) 0.482028D-03 0.904340D-03 0.584402D-03 15(1) 12(1) -0.728943D-04 -0.956929D-04 -0.595296D-05 15(1) 13(1) -0.433549D-03 0.442246D-03 0.198934D-03 15(1) 14(1) -0.429588D-03 0.112093D-01 -0.665779D-02 16(1) 1(1) 0.246124D-03 0.201060D-03 -0.310997D-03 16(1) 2(1) 0.169642D-03 0.171647D-03 0.466279D-03 16(1) 3(1) -0.231803D-03 -0.977165D-04 0.808441D-03 16(1) 4(1) -0.163258D-02 -0.579759D-03 -0.431816D-04 16(1) 5(1) 0.355612D-04 -0.693885D-03 0.424270D-03 16(1) 6(1) -0.616614D-03 0.586425D-03 -0.357879D-03 16(1) 7(1) -0.530610D-04 -0.162187D-04 -0.596469D-03 16(1) 8(1) -0.148984D-03 -0.328874D-04 0.199228D-04 16(1) 9(1) -0.123481D-02 0.284642D-04 0.163528D-03 16(1) 10(1) 0.939443D-03 -0.579627D-04 0.426494D-03 16(1) 11(1) 0.800972D-03 0.509919D-03 0.290837D-03 16(1) 12(1) 0.766508D-04 0.250225D-03 -0.217908D-04 16(1) 13(1) -0.933615D-04 -0.124924D-03 0.802789D-04 16(1) 14(1) 0.872642D-03 0.106622D-01 0.350878D-02 16(1) 15(1) -0.217236D-01 0.109529D-01 0.146676D-02 17(1) 1(1) 0.405894D-04 0.601690D-04 0.127679D-03 17(1) 2(1) 0.845196D-04 0.460259D-04 -0.882999D-04 17(1) 3(1) -0.776975D-04 -0.228591D-04 0.400981D-03 17(1) 4(1) -0.446150D-03 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-0.710865D-03 -0.149632D-04 0.241462D-02 54(1) 42(1) -0.895687D-03 -0.614285D-02 0.211929D-02 54(1) 43(1) -0.403599D-02 -0.991682D-02 0.623680D-03 54(1) 44(1) 0.817109D-03 0.357113D-02 0.242985D-02 54(1) 45(1) -0.587603D-02 0.312925D-02 -0.440366D-02 54(1) 46(1) -0.560012D-02 0.675583D-03 -0.127390D-02 54(1) 47(1) 0.865720D-04 0.622992D-03 0.148809D-05 54(1) 48(1) 0.196996D-02 -0.359688D-03 -0.554605D-03 54(1) 49(1) 0.134054D-02 0.500757D-03 0.100526D-02 54(1) 50(1) -0.189753D-02 -0.228073D-03 -0.618582D-03 54(1) 51(1) -0.953650D-04 -0.177989D-04 0.195880D-03 54(1) 52(1) -0.667026D-03 -0.956873D-03 -0.571819D-03 54(1) 53(1) -0.738395D-03 -0.322651D-03 0.122209D-03 55(1) 1(1) 0.322727D-03 0.580803D-04 -0.209330D-03 55(1) 2(1) -0.651901D-03 0.329965D-03 -0.913378D-03 55(1) 3(1) -0.198251D-02 0.248310D-03 0.676736D-03 55(1) 4(1) 0.547517D-03 0.804104D-03 0.147578D-02 55(1) 5(1) 0.760583D-03 0.360936D-03 0.382122D-03 55(1) 6(1) -0.458052D-03 -0.253988D-03 0.180711D-03 55(1) 7(1) -0.893848D-03 0.336467D-03 0.344898D-03 55(1) 8(1) -0.166667D-03 -0.906644D-04 -0.290850D-03 55(1) 9(1) -0.707380D-03 0.116101D-03 -0.314784D-03 55(1) 10(1) -0.781481D-04 0.552457D-03 -0.196675D-03 55(1) 11(1) -0.331388D-03 0.122206D-03 -0.415328D-03 55(1) 12(1) 0.624371D-03 0.107728D-04 -0.401474D-03 55(1) 13(1) 0.696765D-04 0.649860D-04 -0.654562D-04 55(1) 14(1) 0.831974D-03 -0.724598D-03 -0.986632D-04 55(1) 15(1) -0.105021D-03 -0.296749D-03 -0.477418D-03 55(1) 16(1) 0.141486D-03 0.529167D-03 0.582851D-03 55(1) 17(1) 0.977105D-04 -0.793235D-04 0.383847D-03 55(1) 18(1) 0.180078D-03 0.326559D-03 0.769225D-03 55(1) 19(1) -0.148013D-03 -0.756823D-03 -0.165437D-03 55(1) 20(1) 0.178461D-03 0.976493D-04 0.114547D-03 55(1) 21(1) -0.831630D-03 -0.135904D-03 -0.202244D-03 55(1) 22(1) 0.144490D-04 0.104725D-02 0.368332D-03 55(1) 23(1) -0.509691D-03 -0.147633D-02 -0.392852D-03 55(1) 24(1) -0.620675D-03 0.233394D-03 -0.180096D-03 55(1) 25(1) -0.268247D-03 -0.241393D-03 0.136097D-02 55(1) 26(1) 0.121730D-02 -0.278257D-02 0.114411D-03 55(1) 27(1) 0.810885D-03 0.179105D-03 0.197344D-03 55(1) 28(1) 0.346361D-03 -0.478712D-04 0.298084D-03 55(1) 29(1) 0.218850D-03 -0.885467D-04 -0.771083D-04 55(1) 30(1) 0.382606D-03 0.242452D-04 0.130796D-02 55(1) 31(1) -0.295737D-03 0.321466D-04 -0.612743D-04 55(1) 32(1) -0.830185D-04 0.663909D-04 0.613805D-04 55(1) 33(1) 0.292189D-03 -0.450514D-03 -0.233396D-03 55(1) 34(1) -0.182278D-03 0.462766D-03 -0.246735D-03 55(1) 35(1) -0.107854D-02 -0.138304D-02 0.737658D-04 55(1) 36(1) -0.606749D-02 0.256124D-02 -0.242118D-03 55(1) 37(1) 0.105877D-02 0.278135D-03 0.537410D-03 55(1) 38(1) -0.760349D-03 -0.167272D-03 -0.103571D-03 55(1) 39(1) 0.154318D-02 0.263139D-03 0.134116D-02 55(1) 40(1) 0.865266D-03 0.149015D-02 0.302370D-02 55(1) 41(1) -0.241198D-02 0.164250D-02 -0.224566D-02 55(1) 42(1) -0.191268D-02 -0.395155D-02 -0.188905D-02 55(1) 43(1) -0.374979D-02 -0.199152D-01 -0.489250D-02 55(1) 44(1) -0.263204D-03 0.218841D-01 0.728534D-02 55(1) 45(1) -0.843689D-02 0.114159D-01 -0.102843D-01 55(1) 46(1) 0.263195D-02 -0.620318D-04 -0.378774D-02 55(1) 47(1) -0.123417D-02 -0.283263D-03 -0.548217D-03 55(1) 48(1) 0.140280D-02 -0.367713D-03 -0.242456D-03 55(1) 49(1) 0.138311D-02 0.304558D-03 -0.638994D-03 55(1) 50(1) 0.103754D-02 -0.945936D-04 -0.386035D-03 55(1) 51(1) 0.341200D-03 0.874711D-04 0.109407D-02 55(1) 52(1) -0.812284D-03 -0.487832D-03 0.472051D-03 55(1) 53(1) -0.228878D-03 -0.279524D-04 0.152421D-03 55(1) 54(1) 0.199145D-02 0.678490D-03 -0.997973D-03 56(1) 1(1) -0.441671D-03 0.450614D-03 -0.512942D-04 56(1) 2(1) 0.617673D-03 -0.358597D-03 -0.282602D-03 56(1) 3(1) 0.983424D-03 -0.163468D-02 0.275615D-04 56(1) 4(1) -0.273998D-03 -0.207083D-03 -0.203974D-02 56(1) 5(1) 0.632260D-03 0.414428D-03 0.397305D-03 56(1) 6(1) -0.237244D-03 -0.497145D-03 0.223347D-03 56(1) 7(1) 0.514686D-03 -0.861197D-03 -0.168193D-03 56(1) 8(1) -0.372226D-03 -0.381255D-03 -0.217013D-03 56(1) 9(1) 0.391106D-03 0.139791D-03 0.629554D-02 56(1) 10(1) -0.235486D-03 -0.163232D-02 -0.228251D-02 56(1) 11(1) -0.158471D-03 0.393497D-03 -0.484794D-03 56(1) 12(1) -0.492595D-02 -0.694677D-02 0.181241D-02 56(1) 13(1) 0.296371D-04 0.270492D-03 0.158746D-02 56(1) 14(1) -0.135699D-02 0.136033D-02 0.982585D-04 56(1) 15(1) 0.153733D-03 0.145893D-03 0.609858D-03 56(1) 16(1) -0.125415D-03 -0.296897D-03 -0.855294D-03 56(1) 17(1) -0.142666D-04 -0.243650D-03 0.138561D-03 56(1) 18(1) 0.111184D-04 -0.436909D-04 -0.950454D-03 56(1) 19(1) -0.430405D-03 -0.557403D-03 -0.293398D-03 56(1) 20(1) -0.585016D-03 -0.371651D-03 -0.227434D-03 56(1) 21(1) -0.597208D-03 -0.222116D-03 -0.337765D-02 56(1) 22(1) 0.473111D-04 0.113582D-03 -0.817275D-04 56(1) 23(1) 0.430723D-03 -0.772578D-04 0.802677D-04 56(1) 24(1) -0.136358D-03 -0.151901D-03 -0.108466D-03 56(1) 25(1) 0.105516D-03 -0.213967D-03 0.164913D-03 56(1) 26(1) -0.173350D-03 0.891359D-04 -0.395633D-03 56(1) 27(1) 0.222610D-03 -0.900007D-03 -0.988019D-04 56(1) 28(1) -0.771125D-03 0.439293D-03 0.907748D-04 56(1) 29(1) 0.387674D-03 -0.286777D-03 -0.202831D-04 56(1) 30(1) -0.269921D-03 -0.336143D-03 0.387602D-03 56(1) 31(1) -0.301244D-03 -0.260818D-03 -0.505410D-03 56(1) 32(1) 0.909123D-04 0.307548D-03 -0.248181D-04 56(1) 33(1) -0.445344D-03 0.911939D-04 -0.690313D-03 56(1) 34(1) 0.117876D-01 0.169128D-01 -0.160277D-02 56(1) 35(1) -0.261038D-02 -0.342927D-02 0.232980D-03 56(1) 36(1) -0.598942D-03 0.924808D-04 0.145325D-03 56(1) 37(1) 0.273944D-04 -0.298800D-03 0.346086D-03 56(1) 38(1) -0.217371D-04 0.366491D-03 0.625095D-03 56(1) 39(1) 0.992113D-04 -0.324468D-03 0.444524D-04 56(1) 40(1) -0.246932D-03 -0.172289D-03 -0.363327D-03 56(1) 41(1) -0.894816D-03 0.360793D-03 -0.130208D-03 56(1) 42(1) 0.111275D-02 0.355418D-02 0.112123D-02 56(1) 43(1) -0.153602D-02 -0.213944D-02 0.129981D-03 56(1) 44(1) -0.613250D-02 0.431116D-02 -0.398071D-02 56(1) 45(1) -0.672665D-04 0.112195D-02 -0.415255D-03 56(1) 46(1) -0.944270D-03 0.121135D-03 0.555888D-03 56(1) 47(1) 0.404644D-03 -0.202690D-03 0.494454D-04 56(1) 48(1) -0.575993D-04 -0.292985D-04 -0.571048D-03 56(1) 49(1) -0.303958D-01 -0.851692D-03 -0.248576D-03 56(1) 50(1) -0.107028D-02 -0.236637D-02 -0.518445D-04 56(1) 51(1) 0.937878D-04 -0.444361D-02 -0.214767D-03 56(1) 52(1) -0.868736D-03 -0.140956D-03 -0.498347D-03 56(1) 53(1) 0.719853D-03 0.816456D-03 0.729764D-05 56(1) 54(1) 0.136510D-03 0.874800D-04 0.150971D-02 56(1) 55(1) -0.404504D-03 0.154822D-03 0.321648D-03 57(1) 1(1) 0.651664D-03 0.410301D-04 -0.622932D-03 57(1) 2(1) 0.729873D-03 -0.902960D-03 0.578893D-03 57(1) 3(1) 0.316158D-03 -0.102567D-03 -0.550624D-03 57(1) 4(1) 0.162575D-03 0.685532D-03 -0.826795D-03 57(1) 5(1) -0.829293D-03 0.773915D-03 0.269630D-03 57(1) 6(1) 0.849047D-03 0.165457D-02 -0.151740D-03 57(1) 7(1) 0.107758D-03 -0.330350D-03 0.371331D-03 57(1) 8(1) -0.172068D-03 -0.856669D-03 -0.824959D-03 57(1) 9(1) -0.173556D-02 -0.117552D-02 0.564124D-02 57(1) 10(1) 0.383507D-03 -0.296779D-02 -0.971945D-03 57(1) 11(1) 0.148194D-02 -0.510575D-03 0.596129D-06 57(1) 12(1) 0.637781D-03 0.172651D-03 -0.118516D-02 57(1) 13(1) 0.779805D-03 -0.297921D-03 0.757653D-03 57(1) 14(1) -0.471895D-03 0.528110D-03 -0.149444D-03 57(1) 15(1) 0.167105D-03 -0.415879D-03 0.177104D-03 57(1) 16(1) 0.364741D-03 0.317204D-03 -0.403239D-03 57(1) 17(1) -0.314507D-03 0.189443D-03 0.116002D-03 57(1) 18(1) 0.107863D-03 0.383477D-03 -0.303382D-03 57(1) 19(1) 0.391134D-03 0.873072D-03 -0.200345D-03 57(1) 20(1) -0.611337D-03 -0.333443D-03 -0.951059D-04 57(1) 21(1) 0.463530D-03 0.183790D-03 -0.864157D-03 57(1) 22(1) -0.454650D-03 -0.189849D-03 -0.282040D-03 57(1) 23(1) -0.178202D-03 -0.266467D-04 0.840833D-04 57(1) 24(1) 0.131300D-02 0.334881D-04 0.476258D-03 57(1) 25(1) 0.171867D-03 0.568748D-03 -0.507076D-03 57(1) 26(1) 0.361101D-03 -0.267671D-03 -0.116151D-03 57(1) 27(1) 0.575382D-04 -0.346159D-03 0.180846D-03 57(1) 28(1) 0.526648D-02 0.312764D-02 0.238389D-02 57(1) 29(1) -0.768292D-03 0.298004D-03 0.404835D-03 57(1) 30(1) 0.949330D-03 0.135005D-02 0.653693D-03 57(1) 31(1) 0.124600D-02 -0.878623D-04 -0.483215D-04 57(1) 32(1) -0.176880D-02 -0.226793D-03 -0.194811D-03 57(1) 33(1) -0.750623D-03 0.696784D-03 -0.243033D-03 57(1) 34(1) 0.704257D-03 -0.911425D-03 0.564076D-04 57(1) 35(1) -0.118960D-02 -0.127340D-02 -0.307237D-04 57(1) 36(1) -0.683792D-03 0.219179D-04 0.198565D-03 57(1) 37(1) -0.115967D-02 -0.710158D-03 -0.300454D-02 57(1) 38(1) 0.206665D-02 0.575316D-03 0.317926D-02 57(1) 39(1) -0.491165D-03 -0.105217D-03 0.132059D-03 57(1) 40(1) 0.142871D-02 0.110780D-02 -0.850481D-04 57(1) 41(1) -0.168936D-02 -0.321790D-01 -0.534915D-02 57(1) 42(1) -0.379273D-03 -0.997145D-03 0.143825D-02 57(1) 43(1) 0.500634D-02 0.748599D-03 -0.164555D-02 57(1) 44(1) 0.141823D-01 -0.429752D-02 0.623964D-02 57(1) 45(1) -0.168670D-02 0.133005D-02 0.370336D-02 57(1) 46(1) 0.393382D-02 0.374226D-03 0.205806D-02 57(1) 47(1) 0.415453D-03 0.264843D-03 -0.743003D-03 57(1) 48(1) -0.115054D-02 -0.524056D-03 0.689598D-05 57(1) 49(1) 0.171721D-01 0.593521D-03 0.150292D-02 57(1) 50(1) -0.215890D-03 0.760199D-04 0.176737D-02 57(1) 51(1) -0.619613D-04 0.582374D-02 -0.422909D-03 57(1) 52(1) 0.158455D-02 -0.561138D-03 0.868659D-03 57(1) 53(1) 0.123499D-03 0.765354D-03 -0.185129D-04 57(1) 54(1) -0.335342D-03 -0.100452D-03 0.142057D-02 57(1) 55(1) -0.302238D-04 -0.358757D-03 0.835498D-04 57(1) 56(1) 0.566134D-03 -0.302213D-03 0.148614D-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) 3083.419 2949.586 18.72496877 27.42880138 2(1) 3082.389 2922.668 31.81754142 11.41192366 3(1) 3080.484 2973.847 23.04910829 22.58464571 4(1) 3076.467 2945.545 36.18199136 24.62209828 5(1) 3058.354 2912.818 47.88623788 58.73781823 6(1) 3053.170 2919.755 47.21409097 44.33782208 7(1) 3043.080 2895.639 3.71922628 3.09723872 8(1) 3027.616 2901.241 14.01361575 17.51557669 9(1) 3022.259 2869.787 40.41663418 2.73355381 10(1) 3019.409 2906.467 15.23472930 7.49581992 11(1) 3014.226 2834.930 28.85973124 7.14730518 12(1) 3012.275 2909.254 11.48871576 13.38557284 13(1) 3007.657 2850.470 17.44910911 19.56152045 14(1) 1510.475 1467.375 9.13941614 4.13210983 15(1) 1506.558 1478.602 0.94029558 2.27353472 16(1) 1503.058 1471.117 7.81280633 4.53217409 17(1) 1496.920 1451.219 4.33090523 4.38506763 18(1) 1456.940 1429.427 6.94587549 17.08769204 19(1) 1453.837 1418.613 8.49738896 10.75334174 20(1) 1450.283 1423.219 7.75230491 3.71594349 21(1) 1417.886 1389.388 1.08630964 0.89052119 22(1) 1351.031 1320.577 0.82921919 0.20584814 23(1) 1345.341 1316.145 1.50142417 1.20236011 24(1) 1288.046 1263.619 2.53014237 1.64094344 25(1) 1283.584 1252.727 6.89143091 3.60368487 26(1) 1275.661 1248.004 3.54145599 2.42155135 27(1) 1263.092 1236.152 1.45574625 1.12387818 28(1) 1225.612 1201.541 0.48582117 0.35198092 29(1) 1182.184 1154.582 3.65727656 1.81748790 30(1) 1105.015 1086.321 44.33140814 22.61490107 31(1) 1052.369 1037.013 21.54084328 9.02284528 32(1) 1023.997 996.682 13.59604566 13.49609023 33(1) 1021.153 1003.905 6.80060298 8.08774716 34(1) 981.041 964.984 9.87493895 5.90254323 35(1) 979.308 960.631 1.80861858 4.96303649 36(1) 953.235 936.890 2.15522838 1.37727369 37(1) 930.559 919.872 1.71614404 0.32589097 38(1) 864.098 846.665 20.23185892 21.77217094 39(1) 850.633 833.891 8.03614977 10.28778206 40(1) 843.390 827.852 108.00550626 73.79118038 41(1) 785.196 773.037 77.51803582 72.74580923 42(1) 738.530 727.522 50.56703919 71.94654492 43(1) 708.201 695.431 29.24678540 33.04186425 44(1) 706.132 689.887 45.03714553 36.85756854 45(1) 646.325 636.657 8.71941216 7.93844822 46(1) 594.047 586.939 4.25468514 1.96191263 47(1) 498.056 496.841 2.78022733 2.90898461 48(1) 400.279 398.264 11.20994455 4.36984389 49(1) 329.063 324.511 0.50989679 0.26130604 50(1) 282.836 290.437 6.83007566 9.33403939 51(1) 263.857 245.972 3.28683305 7.38056590 52(1) 251.530 234.990 5.75709010 1.03434813 53(1) 208.011 201.724 2.39260257 0.94514105 54(1) 148.068 160.494 1.14035664 3.72577992 55(1) 143.537 116.551 0.90904073 0.58799279 56(1) 69.423 41.114 0.16993410 0.37745473 57(1) 60.280 23.337 0.26983167 0.10194349 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 6166.837 5813.211 0.66600549 2(2) 6164.779 5801.745 0.25032196 3(2) 6160.968 5868.528 0.09105751 4(2) 6152.935 5830.736 0.26433897 5(2) 6116.707 5843.199 0.00349796 6(2) 6106.341 5788.551 0.42544456 7(2) 6086.159 5783.733 0.09976087 8(2) 6055.231 5705.004 0.36511664 9(2) 6044.518 5738.106 0.12298177 10(2) 6038.818 5755.689 0.13944245 11(2) 6028.453 5717.445 0.29446843 12(2) 6024.549 5656.526 0.53361487 13(2) 6015.315 5663.917 0.13323381 14(2) 3020.951 2960.262 16.80316314 15(2) 3013.117 2935.810 9.12604826 16(2) 3006.117 2952.112 9.77102805 17(2) 2993.841 2926.555 18.54116755 18(2) 2913.880 2821.098 12.88808738 19(2) 2907.673 2809.955 1.77470120 20(2) 2900.567 2822.829 1.48398705 21(2) 2835.773 2750.564 1.19065953 22(2) 2702.062 2633.944 0.05412126 23(2) 2690.683 2620.300 0.30286645 24(2) 2576.093 2524.126 0.01251335 25(2) 2567.169 2502.240 0.03442936 26(2) 2551.322 2486.348 0.01131395 27(2) 2526.183 2468.445 0.02291260 28(2) 2451.223 2400.727 0.06495251 29(2) 2364.369 2305.393 0.00479358 30(2) 2210.030 2170.725 0.04576985 31(2) 2104.738 2073.366 0.03151697 32(2) 2047.994 1987.772 0.00974919 33(2) 2042.306 1990.500 0.02223957 34(2) 1962.083 1928.727 0.06328426 35(2) 1958.616 1929.654 0.03682452 36(2) 1906.469 1872.018 0.00070039 37(2) 1861.118 1839.960 0.00570629 38(2) 1728.195 1691.668 0.03164423 39(2) 1701.266 1665.592 0.00515912 40(2) 1686.779 1653.462 0.14490918 41(2) 1570.392 1542.955 0.16281709 42(2) 1477.060 1450.388 0.25885635 43(2) 1416.402 1389.384 0.21759444 44(2) 1412.264 1379.939 0.13160695 45(2) 1292.650 1273.548 2.17648448 46(2) 1188.094 1173.067 0.58528236 47(2) 996.111 994.154 0.16205402 48(2) 800.558 795.940 0.04965062 49(2) 658.127 644.627 0.13909987 50(2) 565.671 549.555 0.06422682 51(2) 527.715 506.285 0.00655440 52(2) 503.060 479.184 0.00381495 53(2) 416.021 382.487 0.01245653 54(2) 296.136 309.400 0.06227864 55(2) 287.074 243.877 0.00329240 56(2) 138.847 78.638 0.00036155 57(2) 120.561 51.944 0.00073952 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6165.808 5881.556 0.01841931 3(1) 1(1) 6163.903 5870.191 0.09614542 3(1) 2(1) 6162.873 5835.441 0.20818358 4(1) 1(1) 6159.886 5883.874 0.01386076 4(1) 2(1) 6158.857 5870.423 0.01541477 4(1) 3(1) 6156.951 5859.154 0.21204997 5(1) 1(1) 6141.772 5858.310 0.03656668 5(1) 2(1) 6140.743 5851.727 0.04505554 5(1) 3(1) 6138.838 5859.451 0.01977575 5(1) 4(1) 6134.821 5862.181 0.00067374 6(1) 1(1) 6136.589 5866.892 0.00466422 6(1) 2(1) 6135.560 5859.801 0.00619936 6(1) 3(1) 6133.655 5864.846 0.00412474 6(1) 4(1) 6129.638 5866.187 0.00010272 6(1) 5(1) 6111.524 5777.933 0.29632046 7(1) 1(1) 6126.498 5844.295 0.00929783 7(1) 2(1) 6125.469 5833.852 0.05206908 7(1) 3(1) 6123.564 5826.373 0.15982368 7(1) 4(1) 6119.547 5837.620 0.04265783 7(1) 5(1) 6101.433 5820.641 0.00012957 7(1) 6(1) 6096.250 5824.480 0.00058712 8(1) 1(1) 6111.034 5834.746 0.00200932 8(1) 2(1) 6110.005 5786.478 0.16158619 8(1) 3(1) 6108.100 5819.462 0.05695434 8(1) 4(1) 6104.083 5831.659 0.00572749 8(1) 5(1) 6085.969 5803.013 0.09040648 8(1) 6(1) 6080.786 5802.008 0.08323382 8(1) 7(1) 6070.695 5790.675 0.00034636 9(1) 1(1) 6105.677 5824.412 0.00987623 9(1) 2(1) 6104.648 5809.964 0.00261826 9(1) 3(1) 6102.743 5783.901 0.03006878 9(1) 4(1) 6098.726 5761.204 0.13833485 9(1) 5(1) 6080.613 5805.623 0.01978568 9(1) 6(1) 6075.429 5809.019 0.01202527 9(1) 7(1) 6065.338 5779.640 0.06919744 9(1) 8(1) 6049.874 5776.638 0.00110854 10(1) 1(1) 6102.828 5811.972 0.12612658 10(1) 2(1) 6101.798 5839.033 0.00159677 10(1) 3(1) 6099.893 5836.561 0.02204528 10(1) 4(1) 6095.876 5837.119 0.00633992 10(1) 5(1) 6077.763 5811.734 0.10319297 10(1) 6(1) 6072.579 5811.898 0.07264548 10(1) 7(1) 6062.489 5800.618 0.00727075 10(1) 8(1) 6047.025 5792.070 0.00111611 10(1) 9(1) 6041.668 5769.452 0.03588908 11(1) 1(1) 6097.645 5822.697 0.03521650 11(1) 2(1) 6096.616 5820.809 0.00979122 11(1) 3(1) 6094.711 5823.874 0.01091738 11(1) 4(1) 6090.694 5824.219 0.00005341 11(1) 5(1) 6072.580 5756.913 0.12403716 11(1) 6(1) 6067.397 5773.466 0.30404878 11(1) 7(1) 6057.306 5782.243 0.00096585 11(1) 8(1) 6041.842 5770.793 0.02595416 11(1) 9(1) 6036.485 5766.465 0.00579157 11(1) 10(1) 6033.635 5761.694 0.10941254 12(1) 1(1) 6095.693 5820.578 0.00252962 12(1) 2(1) 6094.664 5812.060 0.00425212 12(1) 3(1) 6092.759 5808.478 0.02070388 12(1) 4(1) 6088.742 5815.521 0.04358456 12(1) 5(1) 6070.628 5796.431 0.00027991 12(1) 6(1) 6065.445 5800.292 0.00061618 12(1) 7(1) 6055.354 5666.710 0.48185709 12(1) 8(1) 6039.890 5766.543 0.00071932 12(1) 9(1) 6034.534 5760.410 0.05032091 12(1) 10(1) 6031.684 5776.955 0.00290342 12(1) 11(1) 6026.501 5758.006 0.00151727 13(1) 1(1) 6091.076 5815.027 0.01207915 13(1) 2(1) 6090.047 5807.086 0.03275954 13(1) 3(1) 6088.142 5812.169 0.00182615 13(1) 4(1) 6084.125 5813.383 0.00130762 13(1) 5(1) 6066.011 5754.997 0.27841912 13(1) 6(1) 6060.828 5785.122 0.08261912 13(1) 7(1) 6050.737 5771.644 0.00004087 13(1) 8(1) 6035.273 5758.181 0.00317451 13(1) 9(1) 6029.916 5757.476 0.00010497 13(1) 10(1) 6027.066 5770.350 0.01263565 13(1) 11(1) 6021.884 5705.867 0.17376639 13(1) 12(1) 6019.932 5747.373 0.00100648 14(1) 1(1) 4593.894 4416.893 0.00735445 14(1) 2(1) 4592.865 4410.070 0.03851949 14(1) 3(1) 4590.960 4411.395 0.09515662 14(1) 4(1) 4586.943 4401.758 0.12323833 14(1) 5(1) 4568.829 4392.579 0.00192270 14(1) 6(1) 4563.646 4396.482 0.00152506 14(1) 7(1) 4553.555 4372.283 0.04551845 14(1) 8(1) 4538.091 4362.835 0.00279183 14(1) 9(1) 4532.734 4342.429 0.12751912 14(1) 10(1) 4529.884 4372.286 0.01300487 14(1) 11(1) 4524.702 4355.289 0.00044641 14(1) 12(1) 4522.750 4347.338 0.01214273 14(1) 13(1) 4518.133 4342.623 0.00101237 15(1) 1(1) 4589.977 4413.525 0.01304358 15(1) 2(1) 4588.948 4407.024 0.01539546 15(1) 3(1) 4587.042 4408.347 0.01933198 15(1) 4(1) 4583.026 4409.501 0.10216110 15(1) 5(1) 4564.912 4383.982 0.10922835 15(1) 6(1) 4559.729 4393.588 0.13717177 15(1) 7(1) 4549.638 4368.832 0.00892984 15(1) 8(1) 4534.174 4361.070 0.02289877 15(1) 9(1) 4528.817 4351.485 0.08358863 15(1) 10(1) 4525.967 4369.585 0.00771738 15(1) 11(1) 4520.785 4342.222 0.09786266 15(1) 12(1) 4518.833 4344.818 0.00102066 15(1) 13(1) 4514.216 4330.878 0.02967550 15(1) 14(1) 3017.034 2937.703 8.09504092 16(1) 1(1) 4586.477 4410.293 0.01412140 16(1) 2(1) 4585.448 4402.764 0.01965402 16(1) 3(1) 4583.543 4401.784 0.05109978 16(1) 4(1) 4579.526 4404.311 0.21420615 16(1) 5(1) 4561.412 4383.577 0.04704709 16(1) 6(1) 4556.229 4389.481 0.06057641 16(1) 7(1) 4546.138 4364.992 0.02536634 16(1) 8(1) 4530.674 4356.654 0.00167030 16(1) 9(1) 4525.317 4344.019 0.10920053 16(1) 10(1) 4522.467 4365.965 0.07549724 16(1) 11(1) 4517.285 4342.234 0.06934530 16(1) 12(1) 4515.333 4342.883 0.00485010 16(1) 13(1) 4510.716 4334.847 0.00215981 16(1) 14(1) 3013.534 2930.944 6.01636749 16(1) 15(1) 3009.617 2940.203 28.28414946 17(1) 1(1) 4580.339 4406.553 0.00153922 17(1) 2(1) 4579.310 4400.359 0.00121561 17(1) 3(1) 4577.404 4402.716 0.01193139 17(1) 4(1) 4573.388 4403.187 0.01603991 17(1) 5(1) 4555.274 4374.797 0.11860245 17(1) 6(1) 4550.091 4382.926 0.20069236 17(1) 7(1) 4540.000 4361.640 0.00248833 17(1) 8(1) 4524.536 4353.012 0.04147472 17(1) 9(1) 4519.179 4350.597 0.02106150 17(1) 10(1) 4516.329 4364.587 0.04848805 17(1) 11(1) 4511.147 4334.030 0.24250173 17(1) 12(1) 4509.195 4337.910 0.00107324 17(1) 13(1) 4504.578 4318.793 0.34491946 17(1) 14(1) 3007.396 2932.236 3.62454889 17(1) 15(1) 3003.479 2970.435 21.75840372 17(1) 16(1) 2999.979 2923.568 10.27626797 18(1) 1(1) 4540.359 4374.022 0.01224777 18(1) 2(1) 4539.329 4367.726 0.00362128 18(1) 3(1) 4537.424 4369.284 0.00258566 18(1) 4(1) 4533.407 4371.120 0.00040651 18(1) 5(1) 4515.294 4350.055 0.00082640 18(1) 6(1) 4510.110 4353.888 0.00074268 18(1) 7(1) 4500.019 4312.783 0.30011684 18(1) 8(1) 4484.555 4320.166 0.00127159 18(1) 9(1) 4479.199 4315.331 0.00839895 18(1) 10(1) 4476.349 4330.906 0.00586978 18(1) 11(1) 4471.166 4311.926 0.00199543 18(1) 12(1) 4469.215 4278.508 0.17348637 18(1) 13(1) 4464.597 4301.140 0.00013792 18(1) 14(1) 2967.415 2900.908 0.00307907 18(1) 15(1) 2963.498 2898.331 0.03363009 18(1) 16(1) 2959.998 2894.663 0.16681123 18(1) 17(1) 2953.860 2891.126 0.03594170 19(1) 1(1) 4537.255 4363.464 0.00150359 19(1) 2(1) 4536.226 4344.982 0.18028068 19(1) 3(1) 4534.321 4356.301 0.04475766 19(1) 4(1) 4530.304 4359.960 0.00940208 19(1) 5(1) 4512.190 4338.750 0.02480778 19(1) 6(1) 4507.007 4342.855 0.01429938 19(1) 7(1) 4496.916 4318.341 0.00590220 19(1) 8(1) 4481.452 4285.938 0.24234814 19(1) 9(1) 4476.095 4304.617 0.01091519 19(1) 10(1) 4473.246 4320.074 0.00290833 19(1) 11(1) 4468.063 4301.302 0.03484114 19(1) 12(1) 4466.111 4294.632 0.00362350 19(1) 13(1) 4461.494 4289.864 0.02719844 19(1) 14(1) 2964.312 2890.123 0.12393531 19(1) 15(1) 2960.395 2885.778 0.70756220 19(1) 16(1) 2956.895 2883.541 0.28704662 19(1) 17(1) 2950.757 2879.568 0.23167129 19(1) 18(1) 2910.777 2846.903 0.08934920 20(1) 1(1) 4533.702 4351.014 0.25525836 20(1) 2(1) 4532.673 4359.347 0.00412805 20(1) 3(1) 4530.768 4360.907 0.02967790 20(1) 4(1) 4526.751 4361.923 0.00147763 20(1) 5(1) 4508.637 4340.623 0.02269136 20(1) 6(1) 4503.454 4344.568 0.01121045 20(1) 7(1) 4493.363 4319.750 0.00764615 20(1) 8(1) 4477.899 4310.962 0.00164214 20(1) 9(1) 4472.542 4306.541 0.01288721 20(1) 10(1) 4469.692 4323.695 0.14578980 20(1) 11(1) 4464.510 4302.177 0.07193262 20(1) 12(1) 4462.558 4296.426 0.00614778 20(1) 13(1) 4457.941 4291.941 0.00303076 20(1) 14(1) 2960.759 2892.244 0.01201542 20(1) 15(1) 2956.842 2887.298 0.67655612 20(1) 16(1) 2953.342 2885.604 0.09205868 20(1) 17(1) 2947.204 2881.372 0.16331949 20(1) 18(1) 2907.223 2847.403 0.22732536 20(1) 19(1) 2904.120 2838.894 0.02225466 21(1) 1(1) 4501.305 4334.278 0.01523286 21(1) 2(1) 4500.276 4326.959 0.03928733 21(1) 3(1) 4498.371 4327.252 0.14639897 21(1) 4(1) 4494.354 4325.810 0.37773205 21(1) 5(1) 4476.240 4310.053 0.00203497 21(1) 6(1) 4471.057 4313.897 0.00020819 21(1) 7(1) 4460.966 4289.056 0.14819656 21(1) 8(1) 4445.502 4280.056 0.00094608 21(1) 9(1) 4440.145 4257.368 0.24597682 21(1) 10(1) 4437.295 4292.817 0.05255479 21(1) 11(1) 4432.113 4271.945 0.00559289 21(1) 12(1) 4430.161 4265.210 0.09681144 21(1) 13(1) 4425.544 4261.208 0.00135496 21(1) 14(1) 2928.362 2856.876 0.51800740 21(1) 15(1) 2924.445 2857.071 0.18874770 21(1) 16(1) 2920.945 2851.704 0.48181054 21(1) 17(1) 2914.807 2850.861 0.02914200 21(1) 18(1) 2874.826 2818.325 0.03513524 21(1) 19(1) 2871.723 2807.576 0.02754834 21(1) 20(1) 2868.170 2809.530 0.00965818 22(1) 1(1) 4434.449 4266.083 0.00527709 22(1) 2(1) 4433.420 4260.158 0.00611572 22(1) 3(1) 4431.515 4263.107 0.00121421 22(1) 4(1) 4427.498 4263.508 0.00099779 22(1) 5(1) 4409.385 4241.265 0.02466664 22(1) 6(1) 4404.201 4246.778 0.00149845 22(1) 7(1) 4394.110 4221.779 0.00037061 22(1) 8(1) 4378.646 4212.385 0.01217418 22(1) 9(1) 4373.290 4207.862 0.00175795 22(1) 10(1) 4370.440 4223.452 0.00134543 22(1) 11(1) 4365.257 4207.201 0.08089934 22(1) 12(1) 4363.306 4197.675 0.00080029 22(1) 13(1) 4358.688 4199.468 0.02474218 22(1) 14(1) 2861.506 2793.855 0.00100632 22(1) 15(1) 2857.589 2789.457 0.09480009 22(1) 16(1) 2854.089 2786.924 0.03845411 22(1) 17(1) 2847.951 2782.028 0.14760563 22(1) 18(1) 2807.971 2751.300 0.00229162 22(1) 19(1) 2804.867 2739.713 0.01673645 22(1) 20(1) 2801.314 2741.439 0.01958568 22(1) 21(1) 2768.917 2711.255 0.00051195 23(1) 1(1) 4428.760 4260.614 0.01514728 23(1) 2(1) 4427.731 4254.851 0.01506383 23(1) 3(1) 4425.825 4257.533 0.01182951 23(1) 4(1) 4421.809 4257.856 0.00021180 23(1) 5(1) 4403.695 4233.956 0.00550078 23(1) 6(1) 4398.512 4238.599 0.01027259 23(1) 7(1) 4388.421 4216.127 0.00611519 23(1) 8(1) 4372.957 4206.726 0.03035003 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0.00651629 34(1) 31(1) 2033.411 2002.200 0.00267433 34(1) 32(1) 2005.038 1961.440 0.00013676 34(1) 33(1) 2002.194 1961.250 0.00375311 35(1) 1(1) 4062.727 3911.447 0.00567524 35(1) 2(1) 4061.697 3905.456 0.00974936 35(1) 3(1) 4059.792 3908.065 0.01582033 35(1) 4(1) 4055.775 3907.023 0.06865661 35(1) 5(1) 4037.662 3886.913 0.00211106 35(1) 6(1) 4032.479 3890.736 0.00163032 35(1) 7(1) 4022.388 3864.046 0.01962141 35(1) 8(1) 4006.924 3856.928 0.00485685 35(1) 9(1) 4001.567 3851.852 0.11183800 35(1) 10(1) 3998.717 3867.759 0.01960123 35(1) 11(1) 3993.535 3848.771 0.00301634 35(1) 12(1) 3991.583 3840.202 0.10091758 35(1) 13(1) 3986.966 3838.007 0.00197504 35(1) 14(1) 2489.784 2436.084 0.00593438 35(1) 15(1) 2485.867 2434.625 0.00821061 35(1) 16(1) 2482.367 2430.310 0.00967891 35(1) 17(1) 2476.228 2427.852 0.00076309 35(1) 18(1) 2436.248 2394.960 0.08182669 35(1) 19(1) 2433.145 2384.859 0.00463776 35(1) 20(1) 2429.592 2386.632 0.00196599 35(1) 21(1) 2397.195 2352.516 0.06960477 35(1) 22(1) 2330.339 2288.136 0.00004918 35(1) 23(1) 2324.649 2282.445 0.00035703 35(1) 24(1) 2267.354 2229.557 0.01261351 35(1) 25(1) 2262.893 2219.205 0.01103025 35(1) 26(1) 2254.969 2208.888 0.32024459 35(1) 27(1) 2242.400 2199.030 0.00136949 35(1) 28(1) 2204.920 2167.860 0.00053593 35(1) 29(1) 2161.492 2121.707 0.00110777 35(1) 30(1) 2084.323 2052.813 0.00326469 35(1) 31(1) 2031.677 2003.053 0.00731760 35(1) 32(1) 2003.305 1963.226 0.00128377 35(1) 33(1) 2000.461 1959.826 0.04549084 35(1) 34(1) 1960.350 1930.154 0.02934124 36(1) 1(1) 4036.653 3880.754 0.00329241 36(1) 2(1) 4035.624 3875.207 0.00437150 36(1) 3(1) 4033.719 3878.045 0.00184837 36(1) 4(1) 4029.702 3878.504 0.00086690 36(1) 5(1) 4011.588 3856.678 0.02731455 36(1) 6(1) 4006.405 3860.025 0.07243159 36(1) 7(1) 3996.314 3836.780 0.00760439 36(1) 8(1) 3980.850 3826.863 0.00168132 36(1) 9(1) 3975.493 3822.786 0.00271073 36(1) 10(1) 3972.644 3837.678 0.00136204 36(1) 11(1) 3967.461 3819.076 0.08989094 36(1) 12(1) 3965.509 3812.614 0.00410034 36(1) 13(1) 3960.892 3808.834 0.03277138 36(1) 14(1) 2463.710 2408.833 0.00387572 36(1) 15(1) 2459.793 2405.156 0.00432332 36(1) 16(1) 2456.293 2402.142 0.00538139 36(1) 17(1) 2450.155 2397.364 0.01937268 36(1) 18(1) 2410.174 2366.362 0.00390154 36(1) 19(1) 2407.071 2355.088 0.02588124 36(1) 20(1) 2403.518 2356.727 0.04304260 36(1) 21(1) 2371.121 2326.274 0.00260921 36(1) 22(1) 2304.265 2257.700 0.01851937 36(1) 23(1) 2298.576 2251.738 0.08637457 36(1) 24(1) 2241.281 2198.620 0.01874943 36(1) 25(1) 2236.819 2188.733 0.09607279 36(1) 26(1) 2228.896 2184.677 0.00204758 36(1) 27(1) 2216.326 2173.093 0.00030873 36(1) 28(1) 2178.846 2136.889 0.08472339 36(1) 29(1) 2135.419 2089.742 0.01229662 36(1) 30(1) 2058.250 2023.885 0.25856181 36(1) 31(1) 2005.604 1973.355 0.01452082 36(1) 32(1) 1977.231 1929.294 0.00268045 36(1) 33(1) 1974.387 1935.300 0.00357995 36(1) 34(1) 1934.276 1901.472 0.00056583 36(1) 35(1) 1932.543 1903.147 0.00586130 37(1) 1(1) 4013.978 3864.103 0.02575572 37(1) 2(1) 4012.948 3858.408 0.02238958 37(1) 3(1) 4011.043 3861.151 0.01535593 37(1) 4(1) 4007.026 3861.499 0.00015202 37(1) 5(1) 3988.913 3839.698 0.01210258 37(1) 6(1) 3983.730 3843.837 0.00124871 37(1) 7(1) 3973.639 3819.698 0.01059451 37(1) 8(1) 3958.175 3808.154 0.05361069 37(1) 9(1) 3952.818 3805.670 0.01557375 37(1) 10(1) 3949.968 3819.751 0.14852660 37(1) 11(1) 3944.786 3800.917 0.03540071 37(1) 12(1) 3942.834 3795.559 0.00114819 37(1) 13(1) 3938.217 3789.969 0.08996438 37(1) 14(1) 2441.035 2391.770 0.00296681 37(1) 15(1) 2437.118 2386.159 0.00348829 37(1) 16(1) 2433.618 2384.370 0.00868523 37(1) 17(1) 2427.479 2378.921 0.04691286 37(1) 18(1) 2387.499 2349.320 0.00008337 37(1) 19(1) 2384.396 2337.641 0.00542263 37(1) 20(1) 2380.843 2339.315 0.00555376 37(1) 21(1) 2348.446 2309.296 0.00310298 37(1) 22(1) 2281.590 2241.561 0.04422460 37(1) 23(1) 2275.900 2235.986 0.00209060 37(1) 24(1) 2218.605 2181.581 0.11171728 37(1) 25(1) 2214.144 2171.492 0.01331015 37(1) 26(1) 2206.220 2167.794 0.00313588 37(1) 27(1) 2193.651 2156.449 0.00221431 37(1) 28(1) 2156.171 2119.252 0.09481370 37(1) 29(1) 2112.743 2073.308 0.01421271 37(1) 30(1) 2035.574 2006.680 0.01096535 37(1) 31(1) 1982.928 1957.622 0.10112944 37(1) 32(1) 1954.556 1916.287 0.00041595 37(1) 33(1) 1951.712 1918.604 0.00812373 37(1) 34(1) 1911.601 1884.430 0.01438191 37(1) 35(1) 1909.867 1886.213 0.00268212 37(1) 36(1) 1883.794 1857.202 0.06872685 38(1) 1(1) 3947.516 3791.849 0.00607700 38(1) 2(1) 3946.487 3785.551 0.00793273 38(1) 3(1) 3944.582 3788.082 0.00837647 38(1) 4(1) 3940.565 3788.298 0.00172251 38(1) 5(1) 3922.451 3767.224 0.00474431 38(1) 6(1) 3917.268 3770.638 0.01890541 38(1) 7(1) 3907.177 3746.572 0.01687023 38(1) 8(1) 3891.713 3736.733 0.10526700 38(1) 9(1) 3886.356 3732.595 0.00828288 38(1) 10(1) 3883.507 3747.753 0.07258280 38(1) 11(1) 3878.324 3728.478 0.02160231 38(1) 12(1) 3876.372 3722.432 0.01691084 38(1) 13(1) 3871.755 3717.710 0.07108355 38(1) 14(1) 2374.573 2318.514 0.00473719 38(1) 15(1) 2370.656 2313.774 0.02384465 38(1) 16(1) 2367.156 2311.041 0.01174814 38(1) 17(1) 2361.018 2305.551 0.00153026 38(1) 18(1) 2321.038 2275.862 0.00019772 38(1) 19(1) 2317.934 2264.060 0.02243762 38(1) 20(1) 2314.381 2265.995 0.01818803 38(1) 21(1) 2281.984 2236.036 0.00305798 38(1) 22(1) 2215.128 2167.391 0.00861767 38(1) 23(1) 2209.439 2161.783 0.00513557 38(1) 24(1) 2152.144 2109.184 0.01503511 38(1) 25(1) 2147.682 2098.969 0.02183256 38(1) 26(1) 2139.759 2094.556 0.00044435 38(1) 27(1) 2127.189 2082.914 0.00018598 38(1) 28(1) 2089.709 2046.403 0.01429631 38(1) 29(1) 2046.282 2001.320 0.06830721 38(1) 30(1) 1969.113 1932.608 0.00951715 38(1) 31(1) 1916.467 1883.549 0.01770766 38(1) 32(1) 1888.094 1841.308 0.00168284 38(1) 33(1) 1885.250 1845.224 0.00141495 38(1) 34(1) 1845.139 1811.219 0.00579631 38(1) 35(1) 1843.406 1812.940 0.00172698 38(1) 36(1) 1817.332 1781.826 0.11175905 38(1) 37(1) 1794.657 1766.105 0.03380443 39(1) 1(1) 3934.052 3778.271 0.00633920 39(1) 2(1) 3933.022 3772.906 0.00468528 39(1) 3(1) 3931.117 3775.338 0.00484002 39(1) 4(1) 3927.100 3775.584 0.00056051 39(1) 5(1) 3908.987 3754.998 0.03237953 39(1) 6(1) 3903.804 3758.438 0.08755054 39(1) 7(1) 3893.713 3733.883 0.00185190 39(1) 8(1) 3878.249 3725.099 0.01140888 39(1) 9(1) 3872.892 3719.895 0.00036673 39(1) 10(1) 3870.042 3735.171 0.01001642 39(1) 11(1) 3864.860 3716.737 0.01668047 39(1) 12(1) 3862.908 3709.756 0.00250356 39(1) 13(1) 3858.291 3706.437 0.01120296 39(1) 14(1) 2361.109 2305.976 0.00056031 39(1) 15(1) 2357.192 2302.141 0.01400290 39(1) 16(1) 2353.692 2299.259 0.00711228 39(1) 17(1) 2347.553 2294.406 0.04165577 39(1) 18(1) 2307.573 2263.430 0.00187216 39(1) 19(1) 2304.470 2251.939 0.02241477 39(1) 20(1) 2300.917 2254.232 0.01818446 39(1) 21(1) 2268.520 2223.336 0.00070358 39(1) 22(1) 2201.664 2153.280 0.01732562 39(1) 23(1) 2195.975 2147.185 0.05578427 39(1) 24(1) 2138.680 2096.270 0.02105612 39(1) 25(1) 2134.218 2085.023 0.00181722 39(1) 26(1) 2126.294 2081.800 0.00224531 39(1) 27(1) 2113.725 2070.300 0.00125828 39(1) 28(1) 2076.245 2033.553 0.00240647 39(1) 29(1) 2032.818 1988.078 0.07729274 39(1) 30(1) 1955.648 1919.918 0.07074931 39(1) 31(1) 1903.002 1870.220 0.02118306 39(1) 32(1) 1874.630 1826.200 0.06330419 39(1) 33(1) 1871.786 1832.368 0.00292851 39(1) 34(1) 1831.675 1798.402 0.00376560 39(1) 35(1) 1829.941 1800.162 0.00127751 39(1) 36(1) 1803.868 1768.571 0.00903096 39(1) 37(1) 1781.192 1752.671 0.00578243 39(1) 38(1) 1714.731 1678.874 0.02582069 40(1) 1(1) 3926.808 3771.830 0.07382071 40(1) 2(1) 3925.779 3765.386 0.02529956 40(1) 3(1) 3923.874 3768.786 0.04413884 40(1) 4(1) 3919.857 3769.467 0.00153694 40(1) 5(1) 3901.743 3748.436 0.03241088 40(1) 6(1) 3896.560 3752.327 0.06304073 40(1) 7(1) 3886.469 3727.914 0.02502101 40(1) 8(1) 3871.005 3717.681 0.11570981 40(1) 9(1) 3865.649 3713.706 0.01020224 40(1) 10(1) 3862.799 3728.601 0.05220226 40(1) 11(1) 3857.616 3710.378 0.04352193 40(1) 12(1) 3855.664 3703.800 0.04657469 40(1) 13(1) 3851.047 3699.512 0.01023764 40(1) 14(1) 2353.865 2299.850 0.00433528 40(1) 15(1) 2349.948 2296.637 0.00670242 40(1) 16(1) 2346.448 2293.463 0.00187679 40(1) 17(1) 2340.310 2289.468 0.00184758 40(1) 18(1) 2300.330 2257.233 0.00458213 40(1) 19(1) 2297.226 2245.878 0.03254021 40(1) 20(1) 2293.673 2247.395 0.02707263 40(1) 21(1) 2261.276 2217.280 0.00403910 40(1) 22(1) 2194.421 2149.815 0.01572978 40(1) 23(1) 2188.731 2143.469 0.01005034 40(1) 24(1) 2131.436 2091.160 0.00139821 40(1) 25(1) 2126.974 2080.452 0.00792016 40(1) 26(1) 2119.051 2075.703 0.01423649 40(1) 27(1) 2106.481 2064.055 0.00062688 40(1) 28(1) 2069.001 2029.022 0.00402606 40(1) 29(1) 2025.574 1983.399 0.04667890 40(1) 30(1) 1948.405 1914.511 0.01802794 40(1) 31(1) 1895.759 1865.089 0.00708625 40(1) 32(1) 1867.386 1823.938 0.00704660 40(1) 33(1) 1864.543 1826.318 0.00742329 40(1) 34(1) 1824.431 1792.462 0.00426298 40(1) 35(1) 1822.698 1794.102 0.00588124 40(1) 36(1) 1796.624 1764.445 0.01294583 40(1) 37(1) 1773.949 1747.822 0.00438472 40(1) 38(1) 1707.487 1673.359 0.04710930 40(1) 39(1) 1694.023 1661.033 0.04889295 41(1) 1(1) 3868.615 3715.363 0.04403406 41(1) 2(1) 3867.586 3711.061 0.02018398 41(1) 3(1) 3865.680 3713.721 0.01758507 41(1) 4(1) 3861.664 3714.151 0.00093167 41(1) 5(1) 3843.550 3692.824 0.03655233 41(1) 6(1) 3838.367 3696.761 0.01523317 41(1) 7(1) 3828.276 3672.516 0.00418127 41(1) 8(1) 3812.812 3662.444 0.04381277 41(1) 9(1) 3807.455 3658.473 0.01394450 41(1) 10(1) 3804.605 3673.723 0.13470807 41(1) 11(1) 3799.423 3654.732 0.00717092 41(1) 12(1) 3797.471 3648.322 0.02028561 41(1) 13(1) 3792.854 3643.857 0.01862202 41(1) 14(1) 2295.672 2244.477 0.00176020 41(1) 15(1) 2291.755 2241.331 0.00188680 41(1) 16(1) 2288.255 2237.758 0.00381340 41(1) 17(1) 2282.116 2234.031 0.00086121 41(1) 18(1) 2242.136 2201.482 0.00463829 41(1) 19(1) 2239.033 2189.086 0.03291059 41(1) 20(1) 2235.480 2191.423 0.06641851 41(1) 21(1) 2203.083 2161.882 0.00390664 41(1) 22(1) 2136.227 2094.145 0.01683941 41(1) 23(1) 2130.538 2088.528 0.01535513 41(1) 24(1) 2073.243 2037.194 0.00944110 41(1) 25(1) 2068.781 2025.208 0.03613415 41(1) 26(1) 2060.857 2020.340 0.01582980 41(1) 27(1) 2048.288 2008.696 0.00168740 41(1) 28(1) 2010.808 1973.662 0.01327129 41(1) 29(1) 1967.381 1926.815 0.07521329 41(1) 30(1) 1890.211 1859.158 0.05397415 41(1) 31(1) 1837.565 1809.895 0.03592144 41(1) 32(1) 1809.193 1769.143 0.00563823 41(1) 33(1) 1806.349 1770.982 0.00415177 41(1) 34(1) 1766.238 1737.157 0.00573079 41(1) 35(1) 1764.504 1738.717 0.01817872 41(1) 36(1) 1738.431 1709.307 0.00420121 41(1) 37(1) 1715.755 1692.331 0.03497256 41(1) 38(1) 1649.294 1618.689 0.03346889 41(1) 39(1) 1635.829 1606.177 0.02281155 41(1) 40(1) 1628.586 1596.962 0.24449748 42(1) 1(1) 3821.949 3670.379 0.01520260 42(1) 2(1) 3820.919 3664.204 0.02582638 42(1) 3(1) 3819.014 3666.815 0.02484971 42(1) 4(1) 3814.997 3667.104 0.01577266 42(1) 5(1) 3796.884 3646.185 0.02901656 42(1) 6(1) 3791.701 3650.078 0.00678974 42(1) 7(1) 3781.610 3624.602 0.01081218 42(1) 8(1) 3766.146 3617.139 0.06468030 42(1) 9(1) 3760.789 3611.553 0.01274789 42(1) 10(1) 3757.939 3627.247 0.01936654 42(1) 11(1) 3752.757 3608.143 0.00563341 42(1) 12(1) 3750.805 3600.447 0.08430287 42(1) 13(1) 3746.188 3597.515 0.01576232 42(1) 14(1) 2249.006 2197.435 0.00663602 42(1) 15(1) 2245.089 2194.597 0.02650428 42(1) 16(1) 2241.589 2191.191 0.00590139 42(1) 17(1) 2235.450 2187.372 0.00323151 42(1) 18(1) 2195.470 2157.058 0.08250045 42(1) 19(1) 2192.367 2146.341 0.04317327 42(1) 20(1) 2188.814 2146.335 0.01945096 42(1) 21(1) 2156.417 2115.252 0.01145183 42(1) 22(1) 2089.561 2047.790 0.00860728 42(1) 23(1) 2083.871 2042.175 0.00126850 42(1) 24(1) 2026.576 1989.309 0.01760976 42(1) 25(1) 2022.115 1978.451 0.07678889 42(1) 26(1) 2014.191 1973.262 0.07078286 42(1) 27(1) 2001.622 1961.917 0.01653500 42(1) 28(1) 1964.142 1926.907 0.00932113 42(1) 29(1) 1920.714 1880.720 0.14600635 42(1) 30(1) 1843.545 1812.167 0.03125556 42(1) 31(1) 1790.899 1763.091 0.01431109 42(1) 32(1) 1762.527 1723.166 0.01596103 42(1) 33(1) 1759.683 1724.429 0.02701824 42(1) 34(1) 1719.572 1690.734 0.00769263 42(1) 35(1) 1717.838 1692.164 0.05156668 42(1) 36(1) 1691.765 1662.820 0.00331442 42(1) 37(1) 1669.089 1645.861 0.02002421 42(1) 38(1) 1602.628 1572.480 0.00551699 42(1) 39(1) 1589.163 1559.515 0.00439827 42(1) 40(1) 1581.920 1553.108 0.05973323 42(1) 41(1) 1523.726 1498.398 0.12471438 43(1) 1(1) 3791.620 3640.476 0.05718660 43(1) 2(1) 3790.590 3634.627 0.03227616 43(1) 3(1) 3788.685 3636.860 0.02150035 43(1) 4(1) 3784.668 3636.966 0.01556523 43(1) 5(1) 3766.555 3616.398 0.00497236 43(1) 6(1) 3761.371 3620.172 0.01149999 43(1) 7(1) 3751.280 3593.803 0.01994708 43(1) 8(1) 3735.817 3586.314 0.00588775 43(1) 9(1) 3730.460 3581.304 0.01334200 43(1) 10(1) 3727.610 3595.677 0.07750296 43(1) 11(1) 3722.427 3578.103 0.00827299 43(1) 12(1) 3720.476 3569.615 0.09639051 43(1) 13(1) 3715.858 3567.534 0.00048595 43(1) 14(1) 2218.676 2167.136 0.01006472 43(1) 15(1) 2214.759 2164.709 0.00634224 43(1) 16(1) 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1522.647 0.06082848 43(1) 41(1) 1493.397 1468.262 0.60987358 43(1) 42(1) 1446.731 1414.915 2.91865415 44(1) 1(1) 3789.551 3634.866 0.01797641 44(1) 2(1) 3788.521 3628.475 0.12996281 44(1) 3(1) 3786.616 3632.279 0.03590800 44(1) 4(1) 3782.599 3633.168 0.00031195 44(1) 5(1) 3764.486 3611.935 0.06178806 44(1) 6(1) 3759.303 3615.770 0.00966311 44(1) 7(1) 3749.212 3591.495 0.00574369 44(1) 8(1) 3733.748 3579.492 0.11881531 44(1) 9(1) 3728.391 3577.531 0.00806570 44(1) 10(1) 3725.541 3593.044 0.02984601 44(1) 11(1) 3720.359 3574.235 0.02321775 44(1) 12(1) 3718.407 3567.367 0.01683196 44(1) 13(1) 3713.790 3563.382 0.01888169 44(1) 14(1) 2216.608 2163.620 0.00030577 44(1) 15(1) 2212.691 2160.455 0.01333829 44(1) 16(1) 2209.191 2157.277 0.00658591 44(1) 17(1) 2203.052 2153.139 0.00497431 44(1) 18(1) 2163.072 2121.282 0.01411686 44(1) 19(1) 2159.969 2111.298 0.10650405 44(1) 20(1) 2156.416 2111.812 0.06744754 44(1) 21(1) 2124.019 2081.311 0.00057989 44(1) 22(1) 2057.163 2013.260 0.00740433 44(1) 23(1) 2051.473 2007.749 0.00388623 44(1) 24(1) 1994.179 1954.852 0.01665439 44(1) 25(1) 1989.717 1944.371 0.00884403 44(1) 26(1) 1981.793 1939.255 0.04027668 44(1) 27(1) 1969.224 1928.044 0.00288803 44(1) 28(1) 1931.744 1892.977 0.00496194 44(1) 29(1) 1888.316 1847.035 0.04855292 44(1) 30(1) 1811.147 1778.759 0.00567150 44(1) 31(1) 1758.501 1729.641 0.04013468 44(1) 32(1) 1730.129 1688.784 0.00252118 44(1) 33(1) 1727.285 1690.288 0.01087392 44(1) 34(1) 1687.174 1656.113 0.01289983 44(1) 35(1) 1685.440 1657.929 0.01134943 44(1) 36(1) 1659.367 1627.891 0.01292623 44(1) 37(1) 1636.691 1612.303 0.02692840 44(1) 38(1) 1570.230 1538.069 0.03196766 44(1) 39(1) 1556.765 1525.642 0.01037352 44(1) 40(1) 1549.522 1519.202 0.17668367 44(1) 41(1) 1491.328 1464.420 0.89352042 44(1) 42(1) 1444.662 1413.665 0.92893219 44(1) 43(1) 1414.333 1385.888 0.22777053 45(1) 1(1) 3729.743 3581.557 0.01405469 45(1) 2(1) 3728.714 3575.607 0.00649435 45(1) 3(1) 3726.809 3577.979 0.04749378 45(1) 4(1) 3722.792 3578.363 0.01021779 45(1) 5(1) 3704.679 3556.909 0.01944502 45(1) 6(1) 3699.495 3560.663 0.00929155 45(1) 7(1) 3689.404 3534.947 0.06704127 45(1) 8(1) 3673.940 3526.988 0.02204248 45(1) 9(1) 3668.584 3522.538 0.00312016 45(1) 10(1) 3665.734 3537.166 0.06787035 45(1) 11(1) 3660.551 3518.820 0.00807435 45(1) 12(1) 3658.600 3510.788 0.04805021 45(1) 13(1) 3653.982 3508.129 0.01025630 45(1) 14(1) 2156.800 2108.039 0.00687809 45(1) 15(1) 2152.883 2105.409 0.02383728 45(1) 16(1) 2149.383 2101.668 0.00748363 45(1) 17(1) 2143.245 2098.116 0.00135612 45(1) 18(1) 2103.265 2065.921 0.08025976 45(1) 19(1) 2100.161 2055.185 0.04993753 45(1) 20(1) 2096.608 2057.518 0.02132581 45(1) 21(1) 2064.211 2026.203 0.01165298 45(1) 22(1) 1997.356 1958.638 0.00007405 45(1) 23(1) 1991.666 1952.808 0.00235819 45(1) 24(1) 1934.371 1900.221 0.03196729 45(1) 25(1) 1929.909 1886.371 0.04808822 45(1) 26(1) 1921.986 1885.039 0.06251404 45(1) 27(1) 1909.416 1872.654 0.07745619 45(1) 28(1) 1871.937 1838.288 0.02116965 45(1) 29(1) 1828.509 1790.693 0.19365098 45(1) 30(1) 1751.340 1722.881 0.04660403 45(1) 31(1) 1698.694 1673.893 0.00679830 45(1) 32(1) 1670.322 1633.854 0.00553619 45(1) 33(1) 1667.478 1635.394 0.02010242 45(1) 34(1) 1627.366 1602.423 0.09716617 45(1) 35(1) 1625.633 1604.482 0.00964309 45(1) 36(1) 1599.559 1574.091 0.08056669 45(1) 37(1) 1576.884 1557.818 0.01548541 45(1) 38(1) 1510.422 1484.082 0.33732019 45(1) 39(1) 1496.958 1469.919 0.12828531 45(1) 40(1) 1489.715 1464.107 0.16851430 45(1) 41(1) 1431.521 1407.419 0.13544720 45(1) 42(1) 1384.855 1360.649 0.35291954 45(1) 43(1) 1354.526 1331.429 0.14671843 45(1) 44(1) 1352.457 1328.937 0.15877464 46(1) 1(1) 3677.465 3532.073 0.02968684 46(1) 2(1) 3676.436 3525.659 0.02298034 46(1) 3(1) 3674.531 3528.395 0.00435432 46(1) 4(1) 3670.514 3528.475 0.00680812 46(1) 5(1) 3652.401 3507.354 0.02902365 46(1) 6(1) 3647.217 3511.085 0.00960838 46(1) 7(1) 3637.126 3486.789 0.01665398 46(1) 8(1) 3621.662 3475.776 0.02609576 46(1) 9(1) 3616.306 3472.699 0.01496620 46(1) 10(1) 3613.456 3486.709 0.05366015 46(1) 11(1) 3608.273 3469.030 0.00400983 46(1) 12(1) 3606.322 3462.571 0.01418128 46(1) 13(1) 3601.704 3458.581 0.00921840 46(1) 14(1) 2104.522 2058.819 0.00010954 46(1) 15(1) 2100.605 2055.387 0.00315949 46(1) 16(1) 2097.105 2052.172 0.00423177 46(1) 17(1) 2090.967 2048.573 0.01051158 46(1) 18(1) 2050.987 2016.305 0.03872691 46(1) 19(1) 2047.883 2005.893 0.05991752 46(1) 20(1) 2044.330 2008.641 0.04839633 46(1) 21(1) 2011.933 1976.520 0.00172924 46(1) 22(1) 1945.078 1908.766 0.00020113 46(1) 23(1) 1939.388 1903.142 0.00209661 46(1) 24(1) 1882.093 1850.293 0.07359945 46(1) 25(1) 1877.631 1839.817 0.04855678 46(1) 26(1) 1869.708 1833.497 0.18058976 46(1) 27(1) 1857.138 1823.332 0.01300949 46(1) 28(1) 1819.659 1788.519 0.03051639 46(1) 29(1) 1776.231 1740.384 0.08475890 46(1) 30(1) 1699.062 1673.220 0.02769001 46(1) 31(1) 1646.416 1624.426 0.01954156 46(1) 32(1) 1618.044 1583.776 0.03308363 46(1) 33(1) 1615.200 1586.129 0.02642893 46(1) 34(1) 1575.088 1551.852 0.01638422 46(1) 35(1) 1573.355 1552.924 0.10383901 46(1) 36(1) 1547.281 1524.132 0.01027463 46(1) 37(1) 1524.606 1508.219 0.09125487 46(1) 38(1) 1458.144 1434.343 3.26787346 46(1) 39(1) 1444.680 1420.323 0.41497563 46(1) 40(1) 1437.437 1411.673 2.60527869 46(1) 41(1) 1379.243 1358.527 0.15130988 46(1) 42(1) 1332.577 1312.686 0.45719503 46(1) 43(1) 1302.248 1282.272 1.02390234 46(1) 44(1) 1300.179 1278.402 0.18353141 46(1) 45(1) 1240.372 1222.611 0.37651721 47(1) 1(1) 3581.474 3441.755 0.04719301 47(1) 2(1) 3580.445 3435.721 0.04120540 47(1) 3(1) 3578.540 3438.278 0.02362665 47(1) 4(1) 3574.523 3438.526 0.00371345 47(1) 5(1) 3556.409 3416.976 0.17251877 47(1) 6(1) 3551.226 3420.893 0.15656512 47(1) 7(1) 3541.135 3396.763 0.00100933 47(1) 8(1) 3525.671 3387.453 0.00764517 47(1) 9(1) 3520.314 3382.842 0.00268208 47(1) 10(1) 3517.465 3398.268 0.00237789 47(1) 11(1) 3512.282 3378.866 0.02237852 47(1) 12(1) 3510.330 3372.632 0.00051614 47(1) 13(1) 3505.713 3368.218 0.02304687 47(1) 14(1) 2008.531 1969.019 0.00114084 47(1) 15(1) 2004.614 1966.260 0.11848476 47(1) 16(1) 2001.114 1962.779 0.03317343 47(1) 17(1) 1994.976 1958.790 0.00165309 47(1) 18(1) 1954.995 1926.442 0.00093111 47(1) 19(1) 1951.892 1915.599 0.01595310 47(1) 20(1) 1948.339 1917.225 0.01383776 47(1) 21(1) 1915.942 1886.307 0.00009084 47(1) 22(1) 1849.086 1818.610 0.03027339 47(1) 23(1) 1843.397 1812.073 0.02351973 47(1) 24(1) 1786.102 1761.588 0.00871941 47(1) 25(1) 1781.640 1749.462 0.05067117 47(1) 26(1) 1773.717 1744.914 0.00279691 47(1) 27(1) 1761.147 1733.328 0.00070603 47(1) 28(1) 1723.667 1698.014 0.00242327 47(1) 29(1) 1680.240 1651.954 0.04883492 47(1) 30(1) 1603.071 1583.039 0.00063279 47(1) 31(1) 1550.425 1533.917 0.00003580 47(1) 32(1) 1522.052 1492.578 0.01945907 47(1) 33(1) 1519.208 1495.559 0.02019344 47(1) 34(1) 1479.097 1461.254 0.03880544 47(1) 35(1) 1477.364 1463.129 0.00115213 47(1) 36(1) 1451.290 1433.323 0.19564722 47(1) 37(1) 1428.615 1416.144 0.31477078 47(1) 38(1) 1362.153 1343.005 0.02116261 47(1) 39(1) 1348.689 1330.760 0.25261228 47(1) 40(1) 1341.445 1324.139 0.07382543 47(1) 41(1) 1283.252 1267.800 0.41893611 47(1) 42(1) 1236.586 1222.422 0.00880319 47(1) 43(1) 1206.257 1192.570 0.00426754 47(1) 44(1) 1204.188 1188.578 0.00540633 47(1) 45(1) 1144.380 1133.138 0.04966739 47(1) 46(1) 1092.102 1083.787 0.11464414 48(1) 1(1) 3483.698 3343.437 0.05531303 48(1) 2(1) 3482.668 3337.393 0.01865552 48(1) 3(1) 3480.763 3339.791 0.01253037 48(1) 4(1) 3476.746 3339.849 0.01010683 48(1) 5(1) 3458.633 3318.920 0.02678918 48(1) 6(1) 3453.449 3322.714 0.01515484 48(1) 7(1) 3443.359 3298.201 0.00397707 48(1) 8(1) 3427.895 3288.793 0.01867855 48(1) 9(1) 3422.538 3284.193 0.01050861 48(1) 10(1) 3419.688 3299.558 0.00861244 48(1) 11(1) 3414.505 3280.730 0.00289354 48(1) 12(1) 3412.554 3274.013 0.02031348 48(1) 13(1) 3407.936 3270.003 0.00511375 48(1) 14(1) 1910.754 1870.394 0.00024017 48(1) 15(1) 1906.837 1867.433 0.00265303 48(1) 16(1) 1903.337 1863.997 0.00458279 48(1) 17(1) 1897.199 1860.085 0.00379581 48(1) 18(1) 1857.219 1828.091 0.00793144 48(1) 19(1) 1854.116 1817.441 0.01249666 48(1) 20(1) 1850.562 1818.708 0.00782296 48(1) 21(1) 1818.165 1787.781 0.00037808 48(1) 22(1) 1751.310 1719.916 0.00509752 48(1) 23(1) 1745.620 1714.214 0.01165965 48(1) 24(1) 1688.325 1661.818 0.01198623 48(1) 25(1) 1683.863 1651.161 0.02103396 48(1) 26(1) 1675.940 1646.591 0.16704059 48(1) 27(1) 1663.371 1634.901 0.00210403 48(1) 28(1) 1625.891 1599.756 0.01151489 48(1) 29(1) 1582.463 1552.537 0.02891647 48(1) 30(1) 1505.294 1484.084 0.75304643 48(1) 31(1) 1452.648 1434.783 1.39281493 48(1) 32(1) 1424.276 1394.672 0.00132048 48(1) 33(1) 1421.432 1396.983 0.09705887 48(1) 34(1) 1381.320 1362.992 0.01288143 48(1) 35(1) 1379.587 1364.034 0.03687197 48(1) 36(1) 1353.514 1334.935 0.00308265 48(1) 37(1) 1330.838 1318.052 0.00079297 48(1) 38(1) 1264.377 1244.581 0.00609827 48(1) 39(1) 1250.912 1232.092 0.00329829 48(1) 40(1) 1243.669 1225.655 0.01877180 48(1) 41(1) 1185.475 1171.135 1.10613914 48(1) 42(1) 1138.809 1123.948 0.66367764 48(1) 43(1) 1108.480 1093.778 3.28168678 48(1) 44(1) 1106.411 1090.418 2.69374495 48(1) 45(1) 1046.604 1033.992 0.09373523 48(1) 46(1) 994.326 984.729 0.17065046 48(1) 47(1) 898.335 895.137 0.10453572 49(1) 1(1) 3412.482 3267.608 0.02307521 49(1) 2(1) 3411.453 3261.576 0.02908723 49(1) 3(1) 3409.547 3263.942 0.04767977 49(1) 4(1) 3405.531 3264.050 0.08560669 49(1) 5(1) 3387.417 3243.244 0.00115303 49(1) 6(1) 3382.234 3247.050 0.00261703 49(1) 7(1) 3372.143 3222.607 0.00306305 49(1) 8(1) 3356.679 3213.249 0.01025437 49(1) 9(1) 3351.322 3208.381 0.01330109 49(1) 10(1) 3348.472 3224.232 0.01557248 49(1) 11(1) 3343.290 3205.130 0.00194335 49(1) 12(1) 3341.338 3198.380 0.01283983 49(1) 13(1) 3336.721 3194.352 0.00165532 49(1) 14(1) 1839.539 1794.869 0.00351008 49(1) 15(1) 1835.622 1791.756 0.00064946 49(1) 16(1) 1832.122 1788.368 0.00915562 49(1) 17(1) 1825.984 1784.363 0.00149536 49(1) 18(1) 1786.003 1752.299 0.00489735 49(1) 19(1) 1782.900 1741.214 0.02668821 49(1) 20(1) 1779.347 1742.952 0.01686187 49(1) 21(1) 1746.950 1712.293 0.02341615 49(1) 22(1) 1680.094 1644.938 0.00452494 49(1) 23(1) 1674.405 1638.565 0.00087714 49(1) 24(1) 1617.110 1586.067 0.00498017 49(1) 25(1) 1612.648 1575.940 0.00417614 49(1) 26(1) 1604.724 1568.403 0.00557230 49(1) 27(1) 1592.155 1558.740 0.01603794 49(1) 28(1) 1554.675 1524.213 0.00138528 49(1) 29(1) 1511.248 1478.506 1.05374108 49(1) 30(1) 1434.078 1409.245 0.05030553 49(1) 31(1) 1381.432 1359.886 0.00466756 49(1) 32(1) 1353.060 1319.866 0.03811707 49(1) 33(1) 1350.216 1319.228 0.75216096 49(1) 34(1) 1310.105 1287.927 0.07934796 49(1) 35(1) 1308.371 1290.282 0.16854564 49(1) 36(1) 1282.298 1259.413 1.88530836 49(1) 37(1) 1259.622 1242.402 0.17486411 49(1) 38(1) 1193.161 1169.054 0.00088711 49(1) 39(1) 1179.696 1156.058 0.67117913 49(1) 40(1) 1172.453 1150.001 0.00518710 49(1) 41(1) 1114.259 1094.648 0.33287443 49(1) 42(1) 1067.593 1048.146 0.01728211 49(1) 43(1) 1037.264 1018.143 0.10097443 49(1) 44(1) 1035.195 1013.920 0.03567344 49(1) 45(1) 975.388 958.466 0.69598491 49(1) 46(1) 923.110 910.016 0.19831510 49(1) 47(1) 827.119 819.493 0.09822606 49(1) 48(1) 729.342 723.130 0.46457088 50(1) 1(1) 3366.254 3220.648 0.05959570 50(1) 2(1) 3365.225 3214.111 0.02619018 50(1) 3(1) 3363.320 3216.857 0.00581243 50(1) 4(1) 3359.303 3217.307 0.01291685 50(1) 5(1) 3341.189 3196.240 0.04063320 50(1) 6(1) 3336.006 3199.908 0.02852938 50(1) 7(1) 3325.915 3175.679 0.07835353 50(1) 8(1) 3310.451 3166.098 0.01653127 50(1) 9(1) 3305.094 3161.575 0.00126855 50(1) 10(1) 3302.245 3177.424 0.02273684 50(1) 11(1) 3297.062 3158.260 0.02573312 50(1) 12(1) 3295.110 3151.587 0.00315020 50(1) 13(1) 3290.493 3147.604 0.01988506 50(1) 14(1) 1793.311 1747.502 0.00524069 50(1) 15(1) 1789.394 1744.166 0.00282116 50(1) 16(1) 1785.894 1741.271 0.00624865 50(1) 17(1) 1779.756 1737.131 0.00481739 50(1) 18(1) 1739.775 1705.306 0.01904164 50(1) 19(1) 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0.07705411 50(1) 44(1) 988.968 967.001 0.24222885 50(1) 45(1) 929.160 910.870 1.19521300 50(1) 46(1) 876.882 862.446 0.14032812 50(1) 47(1) 780.891 773.329 0.06670294 50(1) 48(1) 683.115 673.411 0.56136819 50(1) 49(1) 611.899 596.730 0.06230907 51(1) 1(1) 3347.276 3199.158 0.04369652 51(1) 2(1) 3346.247 3193.276 0.00721324 51(1) 3(1) 3344.341 3195.759 0.01785746 51(1) 4(1) 3340.325 3196.064 0.04442758 51(1) 5(1) 3322.211 3175.216 0.07937336 51(1) 6(1) 3317.028 3178.759 0.04163887 51(1) 7(1) 3306.937 3154.462 0.08104663 51(1) 8(1) 3291.473 3145.007 0.01367162 51(1) 9(1) 3286.116 3140.346 0.00873442 51(1) 10(1) 3283.266 3156.073 0.03561270 51(1) 11(1) 3278.084 3137.191 0.04494410 51(1) 12(1) 3276.132 3130.371 0.00768580 51(1) 13(1) 3271.515 3126.741 0.04420904 51(1) 14(1) 1774.333 1726.139 0.00894516 51(1) 15(1) 1770.416 1723.625 0.00479861 51(1) 16(1) 1766.916 1720.164 0.00643876 51(1) 17(1) 1760.778 1716.039 0.01161811 51(1) 18(1) 1720.797 1684.192 0.01976166 51(1) 19(1) 1717.694 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51(1) 44(1) 969.989 945.168 0.11007093 51(1) 45(1) 910.182 889.991 0.02008657 51(1) 46(1) 857.904 841.872 1.07129993 51(1) 47(1) 761.913 752.911 0.23561247 51(1) 48(1) 664.136 652.827 0.10615688 51(1) 49(1) 592.921 576.070 1.89220506 51(1) 50(1) 546.693 526.797 0.01990689 52(1) 1(1) 3334.948 3185.806 0.01802976 52(1) 2(1) 3333.919 3178.794 0.06733150 52(1) 3(1) 3332.014 3181.752 0.03695545 52(1) 4(1) 3327.997 3182.242 0.03617432 52(1) 5(1) 3309.883 3161.253 0.02861869 52(1) 6(1) 3304.700 3165.088 0.02628485 52(1) 7(1) 3294.609 3140.713 0.02681285 52(1) 8(1) 3279.145 3131.941 0.02521942 52(1) 9(1) 3273.789 3126.545 0.00081386 52(1) 10(1) 3270.939 3142.557 0.01448399 52(1) 11(1) 3265.756 3123.182 0.00540008 52(1) 12(1) 3263.804 3116.585 0.00554631 52(1) 13(1) 3259.187 3112.591 0.02695265 52(1) 14(1) 1762.005 1712.346 0.00512469 52(1) 15(1) 1758.088 1709.815 0.00431865 52(1) 16(1) 1754.588 1706.461 0.00282567 52(1) 17(1) 1748.450 1702.431 0.00423350 52(1) 18(1) 1708.470 1670.439 0.00832007 52(1) 19(1) 1705.366 1658.402 0.04781182 52(1) 20(1) 1701.813 1661.352 0.00619144 52(1) 21(1) 1669.416 1630.107 0.00380166 52(1) 22(1) 1602.561 1562.280 0.00638248 52(1) 23(1) 1596.871 1556.925 0.00087710 52(1) 24(1) 1539.576 1504.274 0.00525392 52(1) 25(1) 1535.114 1493.576 0.00835458 52(1) 26(1) 1527.191 1489.014 0.04652608 52(1) 27(1) 1514.621 1476.899 0.25182003 52(1) 28(1) 1477.141 1442.217 0.00190853 52(1) 29(1) 1433.714 1395.674 0.06821454 52(1) 30(1) 1356.545 1328.072 0.03307385 52(1) 31(1) 1303.899 1278.092 0.04165692 52(1) 32(1) 1275.527 1237.256 0.09133913 52(1) 33(1) 1272.683 1239.071 0.32709571 52(1) 34(1) 1232.571 1204.988 0.01675926 52(1) 35(1) 1230.838 1207.113 0.01654663 52(1) 36(1) 1204.764 1176.880 0.05161700 52(1) 37(1) 1182.089 1161.343 0.28452730 52(1) 38(1) 1115.627 1086.904 0.11057874 52(1) 39(1) 1102.163 1074.196 1.72687939 52(1) 40(1) 1094.919 1067.557 0.03157679 52(1) 41(1) 1036.726 1012.470 0.47763290 52(1) 42(1) 990.060 965.993 0.35110831 52(1) 43(1) 959.731 936.119 0.03592533 52(1) 44(1) 957.662 932.484 0.46065523 52(1) 45(1) 897.855 876.754 0.05630066 52(1) 46(1) 845.577 827.686 0.24149110 52(1) 47(1) 749.585 738.364 0.63200159 52(1) 48(1) 651.809 639.051 0.43608327 52(1) 49(1) 580.593 562.425 0.17567083 52(1) 50(1) 534.365 515.034 0.00048836 52(1) 51(1) 515.387 493.046 0.01738738 53(1) 1(1) 3291.429 3138.538 0.03339250 53(1) 2(1) 3290.400 3132.119 0.09184014 53(1) 3(1) 3288.495 3134.837 0.17384210 53(1) 4(1) 3284.478 3135.429 0.25397791 53(1) 5(1) 3266.364 3113.979 0.05258241 53(1) 6(1) 3261.181 3117.802 0.01727956 53(1) 7(1) 3251.090 3094.052 0.01111197 53(1) 8(1) 3235.626 3084.054 0.00655287 53(1) 9(1) 3230.269 3079.428 0.00785617 53(1) 10(1) 3227.420 3095.079 0.01808834 53(1) 11(1) 3222.237 3075.852 0.00989180 53(1) 12(1) 3220.285 3070.093 0.01571734 53(1) 13(1) 3215.668 3065.100 0.02034940 53(1) 14(1) 1718.486 1664.704 0.05067365 53(1) 15(1) 1714.569 1662.323 0.01507338 53(1) 16(1) 1711.069 1659.099 0.02823314 53(1) 17(1) 1704.931 1655.708 0.00339246 53(1) 18(1) 1664.951 1623.258 0.00090948 53(1) 19(1) 1661.847 1612.036 0.00044926 53(1) 20(1) 1658.294 1614.192 0.00265442 53(1) 21(1) 1625.897 1583.313 0.00033071 53(1) 22(1) 1559.041 1515.307 0.00051263 53(1) 23(1) 1553.352 1509.654 0.00013935 53(1) 24(1) 1496.057 1456.883 2.13211270 53(1) 25(1) 1491.595 1446.398 0.01417780 53(1) 26(1) 1483.672 1440.101 0.19119558 53(1) 27(1) 1471.102 1429.148 0.14658323 53(1) 28(1) 1433.622 1395.189 0.00783746 53(1) 29(1) 1390.195 1349.071 0.01409232 53(1) 30(1) 1313.026 1280.305 0.00289935 53(1) 31(1) 1260.380 1230.737 0.11672799 53(1) 32(1) 1232.007 1190.327 0.00970389 53(1) 33(1) 1229.163 1192.077 0.00970175 53(1) 34(1) 1189.052 1157.845 0.02285673 53(1) 35(1) 1187.319 1161.333 0.00453351 53(1) 36(1) 1161.245 1130.545 0.00393196 53(1) 37(1) 1138.570 1113.514 0.00983038 53(1) 38(1) 1072.108 1039.857 0.06635885 53(1) 39(1) 1058.644 1026.935 0.13968151 53(1) 40(1) 1051.400 1020.861 2.40586908 53(1) 41(1) 993.207 965.710 0.00774703 53(1) 42(1) 946.541 919.191 0.00505160 53(1) 43(1) 916.212 889.081 0.03178932 53(1) 44(1) 914.143 884.823 0.04288239 53(1) 45(1) 854.335 829.693 1.98634123 53(1) 46(1) 802.057 780.094 0.03694479 53(1) 47(1) 706.066 691.011 17.62592775 53(1) 48(1) 608.290 591.570 0.00182136 53(1) 49(1) 537.074 515.450 0.00150080 53(1) 50(1) 490.846 466.237 0.02081669 53(1) 51(1) 471.868 444.325 0.00574872 53(1) 52(1) 459.540 431.903 0.00526861 54(1) 1(1) 3231.486 3098.604 0.05516811 54(1) 2(1) 3230.457 3092.427 0.03922461 54(1) 3(1) 3228.552 3094.947 0.19989790 54(1) 4(1) 3224.535 3094.926 0.16035385 54(1) 5(1) 3206.421 3073.865 0.02186956 54(1) 6(1) 3201.238 3077.735 0.00820504 54(1) 7(1) 3191.147 3052.993 0.04628320 54(1) 8(1) 3175.683 3043.944 0.00678735 54(1) 9(1) 3170.327 3039.544 0.02147887 54(1) 10(1) 3167.477 3058.772 0.02590870 54(1) 11(1) 3162.294 3036.202 0.02020169 54(1) 12(1) 3160.342 3028.969 0.02461651 54(1) 13(1) 3155.725 3024.870 0.00603922 54(1) 14(1) 1658.543 1626.098 0.03772100 54(1) 15(1) 1654.626 1622.381 0.01487732 54(1) 16(1) 1651.126 1619.511 0.01664483 54(1) 17(1) 1644.988 1614.939 0.00756019 54(1) 18(1) 1605.008 1584.021 0.01610793 54(1) 19(1) 1601.904 1571.869 0.00386124 54(1) 20(1) 1598.351 1574.500 0.01092218 54(1) 21(1) 1565.954 1543.618 0.02780532 54(1) 22(1) 1499.099 1475.121 0.22171375 54(1) 23(1) 1493.409 1469.057 0.20170112 54(1) 24(1) 1436.114 1417.143 0.00113520 54(1) 25(1) 1431.652 1406.218 0.01035560 54(1) 26(1) 1423.729 1401.414 0.05015107 54(1) 27(1) 1411.159 1390.336 0.01741814 54(1) 28(1) 1373.679 1355.130 0.01168043 54(1) 29(1) 1330.252 1308.841 0.01027784 54(1) 30(1) 1253.083 1240.871 0.01238836 54(1) 31(1) 1200.437 1190.595 0.00479639 54(1) 32(1) 1172.065 1150.167 0.01039776 54(1) 33(1) 1169.221 1152.730 0.00455382 54(1) 34(1) 1129.109 1118.544 0.02523738 54(1) 35(1) 1127.376 1120.114 0.03057018 54(1) 36(1) 1101.302 1089.332 10.87972127 54(1) 37(1) 1078.627 1072.679 0.02409511 54(1) 38(1) 1012.165 999.402 0.15314097 54(1) 39(1) 998.701 986.816 0.03881416 54(1) 40(1) 991.458 980.726 0.00892924 54(1) 41(1) 933.264 925.223 0.09493265 54(1) 42(1) 886.598 879.001 0.61249040 54(1) 43(1) 856.269 848.558 1.58058422 54(1) 44(1) 854.200 844.603 0.26431666 54(1) 45(1) 794.393 789.993 0.81508514 54(1) 46(1) 742.115 740.544 0.40103396 54(1) 47(1) 646.123 650.181 0.00416549 54(1) 48(1) 548.347 551.209 0.03854124 54(1) 49(1) 477.131 475.892 0.02356956 54(1) 50(1) 430.903 428.677 0.02801302 54(1) 51(1) 411.925 406.129 0.00031425 54(1) 52(1) 399.598 394.607 0.01078367 54(1) 53(1) 356.078 344.294 0.00370364 55(1) 1(1) 3226.955 3069.244 0.00752241 55(1) 2(1) 3225.926 3061.185 0.06782157 55(1) 3(1) 3224.021 3064.872 0.22086472 55(1) 4(1) 3220.004 3065.905 0.15511979 55(1) 5(1) 3201.890 3044.669 0.04214547 55(1) 6(1) 3196.707 3048.646 0.01515554 55(1) 7(1) 3186.616 3024.263 0.05049977 55(1) 8(1) 3171.152 3014.151 0.00588625 55(1) 9(1) 3165.796 3010.054 0.02987856 55(1) 10(1) 3162.946 3025.672 0.01714915 55(1) 11(1) 3157.763 3006.677 0.01447321 55(1) 12(1) 3155.811 3000.255 0.02677774 55(1) 13(1) 3151.194 2995.710 0.00064825 55(1) 14(1) 1654.012 1595.911 0.03170993 55(1) 15(1) 1650.095 1593.589 0.00843926 55(1) 16(1) 1646.595 1590.464 0.01647752 55(1) 17(1) 1640.457 1586.588 0.00419259 55(1) 18(1) 1600.477 1554.799 0.01839992 55(1) 19(1) 1597.373 1541.004 0.01552357 55(1) 20(1) 1593.820 1545.782 0.00136439 55(1) 21(1) 1561.423 1513.541 0.01840690 55(1) 22(1) 1494.568 1446.442 0.02887250 55(1) 23(1) 1488.878 1440.624 0.06050961 55(1) 24(1) 1431.583 1388.506 0.01061647 55(1) 25(1) 1427.121 1377.581 0.04422641 55(1) 26(1) 1419.198 1372.304 0.20529018 55(1) 27(1) 1406.628 1360.797 0.01605515 55(1) 28(1) 1369.148 1326.418 0.00453471 55(1) 29(1) 1325.721 1280.069 0.00127863 55(1) 30(1) 1248.552 1211.299 0.03644119 55(1) 31(1) 1195.906 1161.534 0.00173519 55(1) 32(1) 1167.534 1121.271 0.00027359 55(1) 33(1) 1164.690 1122.298 0.00623046 55(1) 34(1) 1124.578 1088.585 0.00543413 55(1) 35(1) 1122.845 1090.839 0.05443479 55(1) 36(1) 1096.771 1061.273 0.74645580 55(1) 37(1) 1074.096 1044.693 0.02515980 55(1) 38(1) 1007.634 970.890 0.00969836 55(1) 39(1) 994.170 958.607 0.06596631 55(1) 40(1) 986.926 951.321 0.18659448 55(1) 41(1) 928.733 895.846 0.19669834 55(1) 42(1) 882.067 849.768 0.31432835 55(1) 43(1) 851.738 820.405 5.77412905 55(1) 44(1) 849.669 814.588 7.01866497 55(1) 45(1) 789.862 760.745 3.78543566 55(1) 46(1) 737.584 710.397 0.24478746 55(1) 47(1) 641.592 621.167 0.01915244 55(1) 48(1) 543.816 522.278 0.01828443 55(1) 49(1) 472.600 446.323 0.01744840 55(1) 50(1) 426.372 397.828 0.00795296 55(1) 51(1) 407.394 377.504 0.00807606 55(1) 52(1) 395.067 360.718 0.00654609 55(1) 53(1) 351.547 315.418 0.00039024 55(1) 54(1) 291.605 276.859 0.02431011 56(1) 1(1) 3152.842 2988.062 0.01939223 56(1) 2(1) 3151.813 2981.775 0.02848824 56(1) 3(1) 3149.908 2983.436 0.17586620 56(1) 4(1) 3145.891 2984.251 0.20676772 56(1) 5(1) 3127.777 2963.587 0.03500367 56(1) 6(1) 3122.594 2967.537 0.01697944 56(1) 7(1) 3112.503 2943.105 0.04932200 56(1) 8(1) 3097.039 2933.573 0.01572478 56(1) 9(1) 3091.682 2928.697 1.88792128 56(1) 10(1) 3088.832 2945.387 0.37823449 56(1) 11(1) 3083.650 2925.506 0.01966002 56(1) 12(1) 3081.698 2919.226 3.58374514 56(1) 13(1) 3077.081 2914.379 0.12242988 56(1) 14(1) 1579.899 1516.416 0.09089948 56(1) 15(1) 1575.982 1512.236 0.01020825 56(1) 16(1) 1572.482 1509.320 0.02041903 56(1) 17(1) 1566.344 1505.508 0.00192039 56(1) 18(1) 1526.363 1474.135 0.02161386 56(1) 19(1) 1523.260 1461.306 0.01377345 56(1) 20(1) 1519.707 1465.749 0.01263006 56(1) 21(1) 1487.310 1432.734 0.27411788 56(1) 22(1) 1420.454 1365.520 0.00048248 56(1) 23(1) 1414.765 1359.646 0.00435816 56(1) 24(1) 1357.470 1307.908 0.00113172 56(1) 25(1) 1353.008 1296.764 0.00176634 56(1) 26(1) 1345.084 1291.527 0.00406843 56(1) 27(1) 1332.515 1280.221 0.01802297 56(1) 28(1) 1295.035 1245.915 0.01605749 56(1) 29(1) 1251.608 1199.170 0.00452365 56(1) 30(1) 1174.439 1130.072 0.00615052 56(1) 31(1) 1121.793 1081.639 0.00725544 56(1) 32(1) 1093.420 1040.061 0.00174268 56(1) 33(1) 1090.576 1041.459 0.01152217 56(1) 34(1) 1050.465 1007.259 6.97419518 56(1) 35(1) 1048.732 1009.096 0.30441139 56(1) 36(1) 1022.658 980.270 0.00616574 56(1) 37(1) 999.983 963.285 0.00327291 56(1) 38(1) 933.521 889.665 0.00757151 56(1) 39(1) 920.057 876.870 0.00166281 56(1) 40(1) 912.813 870.719 0.00313970 56(1) 41(1) 854.620 815.368 0.01251520 56(1) 42(1) 807.954 767.861 0.18810830 56(1) 43(1) 777.624 738.284 0.08313446 56(1) 44(1) 775.556 733.908 0.85619036 56(1) 45(1) 715.748 679.853 0.01580688 56(1) 46(1) 663.470 629.913 0.01239744 56(1) 47(1) 567.479 539.794 0.00181180 56(1) 48(1) 469.702 442.208 0.00236513 56(1) 49(1) 398.487 361.585 5.41457495 56(1) 50(1) 352.259 318.127 0.03476354 56(1) 51(1) 333.281 296.122 0.09495252 56(1) 52(1) 320.953 279.503 0.00463005 56(1) 53(1) 277.434 232.997 0.00447062 56(1) 54(1) 217.491 195.734 0.00730789 56(1) 55(1) 212.960 161.407 0.00076076 57(1) 1(1) 3143.699 2976.809 0.03925928 57(1) 2(1) 3142.670 2970.603 0.08097101 57(1) 3(1) 3140.764 2972.611 0.01991325 57(1) 4(1) 3136.748 2973.102 0.05681194 57(1) 5(1) 3118.634 2952.340 0.06499220 57(1) 6(1) 3113.451 2956.345 0.16667852 57(1) 7(1) 3103.360 2931.443 0.01227771 57(1) 8(1) 3087.896 2922.488 0.06834253 57(1) 9(1) 3082.539 2917.221 1.71098741 57(1) 10(1) 3079.689 2933.097 0.47021712 57(1) 11(1) 3074.507 2914.120 0.11594197 57(1) 12(1) 3072.555 2907.322 0.08668512 57(1) 13(1) 3067.938 2902.603 0.05973828 57(1) 14(1) 1570.756 1504.563 0.01276529 57(1) 15(1) 1566.839 1501.399 0.00564677 57(1) 16(1) 1563.339 1498.148 0.00961363 57(1) 17(1) 1557.201 1494.527 0.00358827 57(1) 18(1) 1517.220 1463.043 0.00594046 57(1) 19(1) 1514.117 1450.877 0.02244725 57(1) 20(1) 1510.564 1453.563 0.01162745 57(1) 21(1) 1478.167 1421.381 0.02291226 57(1) 22(1) 1411.311 1354.141 0.00706766 57(1) 23(1) 1405.622 1348.287 0.00086324 57(1) 24(1) 1348.327 1297.271 0.04100589 57(1) 25(1) 1343.865 1285.209 0.01269869 57(1) 26(1) 1335.941 1280.713 0.00447016 57(1) 27(1) 1323.372 1269.384 0.00320357 57(1) 28(1) 1285.892 1233.590 0.86301920 57(1) 29(1) 1242.465 1188.266 0.01622119 57(1) 30(1) 1165.296 1118.830 0.05709435 57(1) 31(1) 1112.650 1069.117 0.02705327 57(1) 32(1) 1084.277 1028.474 0.05359726 57(1) 33(1) 1081.433 1030.101 0.01848331 57(1) 34(1) 1041.322 996.503 0.02146051 57(1) 35(1) 1039.588 998.270 0.04910692 57(1) 36(1) 1013.515 968.745 0.00796132 57(1) 37(1) 990.840 953.075 0.16786840 57(1) 38(1) 924.378 877.038 0.20891995 57(1) 39(1) 910.914 865.891 0.00378257 57(1) 40(1) 903.670 859.067 0.04557077 57(1) 41(1) 845.477 804.913 13.90756969 57(1) 42(1) 798.811 757.425 0.03933301 57(1) 43(1) 768.481 726.920 0.33351538 57(1) 44(1) 766.413 721.860 3.02228260 57(1) 45(1) 706.605 668.237 0.19834573 57(1) 46(1) 654.327 618.364 0.19878112 57(1) 47(1) 558.336 528.918 0.00680771 57(1) 48(1) 460.559 429.667 0.01112191 57(1) 49(1) 389.344 352.679 1.69907376 57(1) 50(1) 343.116 305.720 0.01572386 57(1) 51(1) 324.138 281.675 0.15553980 57(1) 52(1) 311.810 269.711 0.01563747 57(1) 53(1) 268.291 220.406 0.00214642 57(1) 54(1) 208.348 181.243 0.00628273 57(1) 55(1) 203.817 152.540 0.00033744 57(1) 56(1) 129.704 61.516 0.00043228 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) 3083.419 2949.586 24.22679758 37.09823428 2(1) 3082.389 2922.668 41.18001854 15.57710635 3(1) 3080.484 2973.847 29.84987824 30.29717449 4(1) 3076.467 2945.545 46.91887282 33.34776476 5(1) 3058.354 2912.818 62.46408894 80.44737132 6(1) 3053.170 2919.755 61.69187664 60.58084998 7(1) 3043.080 2895.639 4.87580921 4.26714707 8(1) 3027.616 2901.241 18.46532192 24.08507296 9(1) 3022.259 2869.787 53.35018068 3.80001583 10(1) 3019.409 2906.467 20.12890723 10.28871574 11(1) 3014.226 2834.930 38.19652134 10.05790095 12(1) 3012.275 2909.254 15.21543286 18.35535207 13(1) 3007.657 2850.470 23.14473886 27.37748012 14(1) 1510.475 1467.375 24.13860615 11.23409274 15(1) 1506.558 1478.602 2.48992244 6.13419733 16(1) 1503.058 1471.117 20.73664974 12.29041779 17(1) 1496.920 1451.219 11.54216874 12.05454317 18(1) 1456.940 1429.427 19.01922261 47.69017438 19(1) 1453.837 1418.613 23.31724805 30.24035490 20(1) 1450.283 1423.219 21.32481897 10.41609192 21(1) 1417.886 1389.388 3.05646603 2.55698493 22(1) 1351.031 1320.577 2.44856420 0.62185709 23(1) 1345.341 1316.145 4.45223742 3.64450210 24(1) 1288.046 1263.619 7.83647710 5.18065559 25(1) 1283.584 1252.727 21.41866317 11.47618712 26(1) 1275.661 1248.004 11.07526154 7.74078579 27(1) 1263.092 1236.152 4.59788627 3.62705966 28(1) 1225.612 1201.541 1.58136069 1.16865966 29(1) 1182.184 1154.582 12.34184253 6.27992161 30(1) 1105.015 1086.321 160.04815163 83.05079556 31(1) 1052.369 1037.013 81.65861484 34.71098318 32(1) 1023.997 996.682 52.96895822 54.02054344 33(1) 1021.153 1003.905 26.56831832 32.13973021 34(1) 981.041 964.984 40.15637133 24.40205556 35(1) 979.308 960.631 7.36775280 20.61097060 36(1) 953.235 936.890 9.01988301 5.86460940 37(1) 930.559 919.872 7.35727791 1.41335838 38(1) 864.098 846.665 93.40720431 102.58826418 39(1) 850.633 833.891 37.68886919 49.21751639 40(1) 843.390 827.852 510.88716829 355.59796862 41(1) 785.196 773.037 393.85100182 375.41793770 42(1) 738.530 727.522 273.15346011 394.52196099 43(1) 708.201 695.431 164.75136767 189.54737795 44(1) 706.132 689.887 254.44403682 213.13571183 45(1) 646.325 636.657 53.82001286 49.74365654 46(1) 594.047 586.939 28.57288854 13.33504199 47(1) 498.056 496.841 22.26947174 23.35778882 48(1) 400.279 398.264 111.72440781 43.77256933 49(1) 329.063 324.511 6.18173366 3.21238349 50(1) 282.836 290.437 96.33827545 128.21107136 51(1) 263.857 245.972 49.69537296 119.70492381 52(1) 251.530 234.990 91.31056596 17.55999085 53(1) 208.011 201.724 45.88729462 18.69162071 54(1) 148.068 160.494 30.72469252 92.61183414 55(1) 143.537 116.551 25.26548238 20.12627029 56(1) 69.423 41.114 9.76521492 36.62506096 57(1) 60.280 23.337 17.85764503 17.42710189 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 6166.837 5813.211 0.45705566 2(2) 6164.779 5801.745 0.17212651 3(2) 6160.968 5868.528 0.06190048 4(2) 6152.935 5830.736 0.18086111 5(2) 6116.707 5843.199 0.00238821 6(2) 6106.341 5788.551 0.29321116 7(2) 6086.159 5783.733 0.06881124 8(2) 6055.231 5705.004 0.25531897 9(2) 6044.518 5738.106 0.08550265 10(2) 6038.818 5755.689 0.09665072 11(2) 6028.453 5717.445 0.20546798 12(2) 6024.549 5656.526 0.37634450 13(2) 6015.315 5663.917 0.09384366 14(2) 3020.951 2960.262 22.64479310 15(2) 3013.117 2935.810 12.40115725 16(2) 3006.117 2952.112 13.20428235 17(2) 2993.841 2926.555 25.27480732 18(2) 2913.880 2821.098 18.22542667 19(2) 2907.673 2809.955 2.51960999 20(2) 2900.567 2822.829 2.09726336 21(2) 2835.773 2750.564 1.72692394 22(2) 2702.062 2633.944 0.08197262 23(2) 2690.683 2620.300 0.46111326 24(2) 2576.093 2524.126 0.01977744 25(2) 2567.169 2502.240 0.05489178 26(2) 2551.322 2486.348 0.01815348 27(2) 2526.183 2468.445 0.03703040 28(2) 2451.223 2400.727 0.10793456 29(2) 2364.369 2305.393 0.00829512 30(2) 2210.030 2170.725 0.08411668 31(2) 2104.738 2073.366 0.06064235 32(2) 2047.994 1987.772 0.01956633 33(2) 2042.306 1990.500 0.04457298 34(2) 1962.083 1928.727 0.13089777 35(2) 1958.616 1929.654 0.07613162 36(2) 1906.469 1872.018 0.00149259 37(2) 1861.118 1839.960 0.01237238 38(2) 1728.195 1691.668 0.07462544 39(2) 1701.266 1665.592 0.01235703 40(2) 1686.779 1653.462 0.34963030 41(2) 1570.392 1542.955 0.42097278 42(2) 1477.060 1450.388 0.71200343 43(2) 1416.402 1389.384 0.62478849 44(2) 1412.264 1379.939 0.38047532 45(2) 1292.650 1273.548 6.81785424 46(2) 1188.094 1173.067 1.99044483 47(2) 996.111 994.154 0.65029971 48(2) 800.558 795.940 0.24885803 49(2) 658.127 644.627 0.86084569 50(2) 565.671 549.555 0.46624294 51(2) 527.715 506.285 0.05164704 52(2) 503.060 479.184 0.03176095 53(2) 416.021 382.487 0.12992338 54(2) 296.136 309.400 0.80302053 55(2) 287.074 243.877 0.05385777 56(2) 138.847 78.638 0.01834159 57(2) 120.561 51.944 0.05679648 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6165.808 5881.556 0.01249363 3(1) 1(1) 6163.903 5870.191 0.06534070 3(1) 2(1) 6162.873 5835.441 0.14232466 4(1) 1(1) 6159.886 5883.874 0.00939790 4(1) 2(1) 6158.857 5870.423 0.01047551 4(1) 3(1) 6156.951 5859.154 0.14438122 5(1) 1(1) 6141.772 5858.310 0.02490122 5(1) 2(1) 6140.743 5851.727 0.03071649 5(1) 3(1) 6138.838 5859.451 0.01346429 5(1) 4(1) 6134.821 5862.181 0.00045850 6(1) 1(1) 6136.589 5866.892 0.00317160 6(1) 2(1) 6135.560 5859.801 0.00422057 6(1) 3(1) 6133.655 5864.846 0.00280574 6(1) 4(1) 6129.638 5866.187 0.00006986 6(1) 5(1) 6111.524 5777.933 0.20459570 7(1) 1(1) 6126.498 5844.295 0.00634683 7(1) 2(1) 6125.469 5833.852 0.03560671 7(1) 3(1) 6123.564 5826.373 0.10943348 7(1) 4(1) 6119.547 5837.620 0.02915213 7(1) 5(1) 6101.433 5820.641 0.00008881 7(1) 6(1) 6096.250 5824.480 0.00040214 8(1) 1(1) 6111.034 5834.746 0.00137384 8(1) 2(1) 6110.005 5786.478 0.11140311 8(1) 3(1) 6108.100 5819.462 0.03904374 8(1) 4(1) 6104.083 5831.659 0.00391814 8(1) 5(1) 6085.969 5803.013 0.06215176 8(1) 6(1) 6080.786 5802.008 0.05723068 8(1) 7(1) 6070.695 5790.675 0.00023862 9(1) 1(1) 6105.677 5824.412 0.00676467 9(1) 2(1) 6104.648 5809.964 0.00179783 9(1) 3(1) 6102.743 5783.901 0.02073970 9(1) 4(1) 6098.726 5761.204 0.09579123 9(1) 5(1) 6080.613 5805.623 0.01359595 9(1) 6(1) 6075.429 5809.019 0.00825847 9(1) 7(1) 6065.338 5779.640 0.04776355 9(1) 8(1) 6049.874 5776.638 0.00076557 10(1) 1(1) 6102.828 5811.972 0.08657460 10(1) 2(1) 6101.798 5839.033 0.00109096 10(1) 3(1) 6099.893 5836.561 0.01506836 10(1) 4(1) 6095.876 5837.119 0.00433304 10(1) 5(1) 6077.763 5811.734 0.07083563 10(1) 6(1) 6072.579 5811.898 0.04986525 10(1) 7(1) 6062.489 5800.618 0.00500049 10(1) 8(1) 6047.025 5792.070 0.00076874 10(1) 9(1) 6041.668 5769.452 0.02481619 11(1) 1(1) 6097.645 5822.697 0.02412845 11(1) 2(1) 6096.616 5820.809 0.00671059 11(1) 3(1) 6094.711 5823.874 0.00747849 11(1) 4(1) 6090.694 5824.219 0.00003658 11(1) 5(1) 6072.580 5756.913 0.08595469 11(1) 6(1) 6067.397 5773.466 0.21009419 11(1) 7(1) 6057.306 5782.243 0.00066637 11(1) 8(1) 6041.842 5770.793 0.01794233 11(1) 9(1) 6036.485 5766.465 0.00400677 11(1) 10(1) 6033.635 5761.694 0.07575727 12(1) 1(1) 6095.693 5820.578 0.00173379 12(1) 2(1) 6094.664 5812.060 0.00291866 12(1) 3(1) 6092.759 5808.478 0.01421991 12(1) 4(1) 6088.742 5815.521 0.02989864 12(1) 5(1) 6070.628 5796.431 0.00019265 12(1) 6(1) 6065.445 5800.292 0.00042381 12(1) 7(1) 6055.354 5666.710 0.33923034 12(1) 8(1) 6039.890 5766.543 0.00049764 12(1) 9(1) 6034.534 5760.410 0.03484997 12(1) 10(1) 6031.684 5776.955 0.00200502 12(1) 11(1) 6026.501 5758.006 0.00105123 13(1) 1(1) 6091.076 5815.027 0.00828690 13(1) 2(1) 6090.047 5807.086 0.02250541 13(1) 3(1) 6088.142 5812.169 0.00125345 13(1) 4(1) 6084.125 5813.383 0.00089734 13(1) 5(1) 6066.011 5754.997 0.19300180 13(1) 6(1) 6060.828 5785.122 0.05697384 13(1) 7(1) 6050.737 5771.644 0.00002825 13(1) 8(1) 6035.273 5758.181 0.00219938 13(1) 9(1) 6029.916 5757.476 0.00007273 13(1) 10(1) 6027.066 5770.350 0.00873580 13(1) 11(1) 6021.884 5705.867 0.12149308 13(1) 12(1) 6019.932 5747.373 0.00069862 14(1) 1(1) 4593.894 4416.893 0.00664264 14(1) 2(1) 4592.865 4410.070 0.03484516 14(1) 3(1) 4590.960 4411.395 0.08605389 14(1) 4(1) 4586.943 4401.758 0.11169327 14(1) 5(1) 4568.829 4392.579 0.00174622 14(1) 6(1) 4563.646 4396.482 0.00138385 14(1) 7(1) 4553.555 4372.283 0.04153236 14(1) 8(1) 4538.091 4362.835 0.00255286 14(1) 9(1) 4532.734 4342.429 0.11715208 14(1) 10(1) 4529.884 4372.286 0.01186602 14(1) 11(1) 4524.702 4355.289 0.00040891 14(1) 12(1) 4522.750 4347.338 0.01114296 14(1) 13(1) 4518.133 4342.623 0.00093003 15(1) 1(1) 4589.977 4413.525 0.01179013 15(1) 2(1) 4588.948 4407.024 0.01393653 15(1) 3(1) 4587.042 4408.347 0.01749476 15(1) 4(1) 4583.026 4409.501 0.09242799 15(1) 5(1) 4564.912 4383.982 0.09939716 15(1) 6(1) 4559.729 4393.588 0.12455261 15(1) 7(1) 4549.638 4368.832 0.00815429 15(1) 8(1) 4534.174 4361.070 0.02094722 15(1) 9(1) 4528.817 4351.485 0.07663323 15(1) 10(1) 4525.967 4369.585 0.00704591 15(1) 11(1) 4520.785 4342.222 0.08991092 15(1) 12(1) 4518.833 4344.818 0.00093717 15(1) 13(1) 4514.216 4330.878 0.02733565 15(1) 14(1) 3017.034 2937.703 10.99305773 16(1) 1(1) 4586.477 4410.293 0.01277373 16(1) 2(1) 4585.448 4402.764 0.01780875 16(1) 3(1) 4583.543 4401.784 0.04631245 16(1) 4(1) 4579.526 4404.311 0.19402664 16(1) 5(1) 4561.412 4383.577 0.04281654 16(1) 6(1) 4556.229 4389.481 0.05505513 16(1) 7(1) 4546.138 4364.992 0.02318365 16(1) 8(1) 4530.674 4356.654 0.00152950 16(1) 9(1) 4525.317 4344.019 0.10028602 16(1) 10(1) 4522.467 4365.965 0.06898557 16(1) 11(1) 4517.285 4342.234 0.06371053 16(1) 12(1) 4515.333 4342.883 0.00445533 16(1) 13(1) 4510.716 4334.847 0.00198769 16(1) 14(1) 3013.534 2930.944 8.18906279 16(1) 15(1) 3009.617 2940.203 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1(1) 4062.727 3911.447 0.00578834 35(1) 2(1) 4061.697 3905.456 0.00995891 35(1) 3(1) 4059.792 3908.065 0.01614958 35(1) 4(1) 4055.775 3907.023 0.07010416 35(1) 5(1) 4037.662 3886.913 0.00216672 35(1) 6(1) 4032.479 3890.736 0.00167166 35(1) 7(1) 4022.388 3864.046 0.02025794 35(1) 8(1) 4006.924 3856.928 0.00502366 35(1) 9(1) 4001.567 3851.852 0.11583162 35(1) 10(1) 3998.717 3867.759 0.02021768 35(1) 11(1) 3993.535 3848.771 0.00312655 35(1) 12(1) 3991.583 3840.202 0.10483834 35(1) 13(1) 3986.966 3838.007 0.00205295 35(1) 14(1) 2489.784 2436.084 0.00971831 35(1) 15(1) 2485.867 2434.625 0.01345397 35(1) 16(1) 2482.367 2430.310 0.01588811 35(1) 17(1) 2476.228 2427.852 0.00125390 35(1) 18(1) 2436.248 2394.960 0.13630259 35(1) 19(1) 2433.145 2384.859 0.00775805 35(1) 20(1) 2429.592 2386.632 0.00328626 35(1) 21(1) 2397.195 2352.516 0.11803579 35(1) 22(1) 2330.339 2288.136 0.00008574 35(1) 23(1) 2324.649 2282.445 0.00062405 35(1) 24(1) 2267.354 2229.557 0.02256964 35(1) 25(1) 2262.893 2219.205 0.01982874 35(1) 26(1) 2254.969 2208.888 0.57838301 35(1) 27(1) 2242.400 2199.030 0.00248448 35(1) 28(1) 2204.920 2167.860 0.00098625 35(1) 29(1) 2161.492 2121.707 0.00208292 35(1) 30(1) 2084.323 2052.813 0.00634454 35(1) 31(1) 2031.677 2003.053 0.01457416 35(1) 32(1) 2003.305 1963.226 0.00260870 35(1) 33(1) 2000.461 1959.826 0.09260061 35(1) 34(1) 1960.350 1930.154 0.06064485 36(1) 1(1) 4036.653 3880.754 0.00338459 36(1) 2(1) 4035.624 3875.207 0.00450032 36(1) 3(1) 4033.719 3878.045 0.00190144 36(1) 4(1) 4029.702 3878.504 0.00089169 36(1) 5(1) 4011.588 3856.678 0.02825452 36(1) 6(1) 4006.405 3860.025 0.07485923 36(1) 7(1) 3996.314 3836.780 0.00790687 36(1) 8(1) 3980.850 3826.863 0.00175273 36(1) 9(1) 3975.493 3822.786 0.00282887 36(1) 10(1) 3972.644 3837.678 0.00141589 36(1) 11(1) 3967.461 3819.076 0.09389988 36(1) 12(1) 3965.509 3812.614 0.00429046 36(1) 13(1) 3960.892 3808.834 0.03432496 36(1) 14(1) 2463.710 2408.833 0.00641878 36(1) 15(1) 2459.793 2405.156 0.00717103 36(1) 16(1) 2456.293 2402.142 0.00893724 36(1) 17(1) 2450.155 2397.364 0.03223763 36(1) 18(1) 2410.174 2366.362 0.00657752 36(1) 19(1) 2407.071 2355.088 0.04384150 36(1) 20(1) 2403.518 2356.727 0.07286125 36(1) 21(1) 2371.121 2326.274 0.00447461 36(1) 22(1) 2304.265 2257.700 0.03272408 36(1) 23(1) 2298.576 2251.738 0.15302959 36(1) 24(1) 2241.281 2198.620 0.03402086 36(1) 25(1) 2236.819 2188.733 0.17511163 36(1) 26(1) 2228.896 2184.677 0.00373905 36(1) 27(1) 2216.326 2173.093 0.00056678 36(1) 28(1) 2178.846 2136.889 0.15817168 36(1) 29(1) 2135.419 2089.742 0.02347473 36(1) 30(1) 2058.250 2023.885 0.50966640 36(1) 31(1) 2005.604 1973.355 0.02935577 36(1) 32(1) 1977.231 1929.294 0.00554265 36(1) 33(1) 1974.387 1935.300 0.00737966 36(1) 34(1) 1934.276 1901.472 0.00118714 36(1) 35(1) 1932.543 1903.147 0.01228652 37(1) 1(1) 4013.978 3864.103 0.02659086 37(1) 2(1) 4012.948 3858.408 0.02314970 37(1) 3(1) 4011.043 3861.151 0.01586598 37(1) 4(1) 4007.026 3861.499 0.00015705 37(1) 5(1) 3988.913 3839.698 0.01257443 37(1) 6(1) 3983.730 3843.837 0.00129600 37(1) 7(1) 3973.639 3819.698 0.01106520 37(1) 8(1) 3958.175 3808.154 0.05616222 37(1) 9(1) 3952.818 3805.670 0.01632561 37(1) 10(1) 3949.968 3819.751 0.15512316 37(1) 11(1) 3944.786 3800.917 0.03715618 37(1) 12(1) 3942.834 3795.559 0.00120683 37(1) 13(1) 3938.217 3789.969 0.09469834 37(1) 14(1) 2441.035 2391.770 0.00494855 37(1) 15(1) 2437.118 2386.159 0.00583203 37(1) 16(1) 2433.618 2384.370 0.01453166 37(1) 17(1) 2427.479 2378.921 0.07867183 37(1) 18(1) 2387.499 2349.320 0.00014157 37(1) 19(1) 2384.396 2337.641 0.00925422 37(1) 20(1) 2380.843 2339.315 0.00947122 37(1) 21(1) 2348.446 2309.296 0.00536052 37(1) 22(1) 2281.590 2241.561 0.07870834 37(1) 23(1) 2275.900 2235.986 0.00373000 37(1) 24(1) 2218.605 2181.581 0.20429440 37(1) 25(1) 2214.144 2171.492 0.02445299 37(1) 26(1) 2206.220 2167.794 0.00577096 37(1) 27(1) 2193.651 2156.449 0.00409643 37(1) 28(1) 2156.171 2119.252 0.17848261 37(1) 29(1) 2112.743 2073.308 0.02734769 37(1) 30(1) 2035.574 2006.680 0.02179976 37(1) 31(1) 1982.928 1957.622 0.20608968 37(1) 32(1) 1954.556 1916.287 0.00086595 37(1) 33(1) 1951.712 1918.604 0.01689187 37(1) 34(1) 1911.601 1884.430 0.03044696 37(1) 35(1) 1909.867 1886.213 0.00567277 37(1) 36(1) 1883.794 1857.202 0.14763002 38(1) 1(1) 3947.516 3791.849 0.00639360 38(1) 2(1) 3946.487 3785.551 0.00835990 38(1) 3(1) 3944.582 3788.082 0.00882164 38(1) 4(1) 3940.565 3788.298 0.00181395 38(1) 5(1) 3922.451 3767.224 0.00502410 38(1) 6(1) 3917.268 3770.638 0.02000224 38(1) 7(1) 3907.177 3746.572 0.01796364 38(1) 8(1) 3891.713 3736.733 0.11238480 38(1) 9(1) 3886.356 3732.595 0.00885274 38(1) 10(1) 3883.507 3747.753 0.07726275 38(1) 11(1) 3878.324 3728.478 0.02311405 38(1) 12(1) 3876.372 3722.432 0.01812365 38(1) 13(1) 3871.755 3717.710 0.07627830 38(1) 14(1) 2374.573 2318.514 0.00815115 38(1) 15(1) 2370.656 2313.774 0.04111283 38(1) 16(1) 2367.156 2311.041 0.02028004 38(1) 17(1) 2361.018 2305.551 0.00264788 38(1) 18(1) 2321.038 2275.862 0.00034658 38(1) 19(1) 2317.934 2264.060 0.03953631 38(1) 20(1) 2314.381 2265.995 0.03202094 38(1) 21(1) 2281.984 2236.036 0.00545585 38(1) 22(1) 2215.128 2167.391 0.01586208 38(1) 23(1) 2209.439 2161.783 0.00947729 38(1) 24(1) 2152.144 2109.184 0.02843803 38(1) 25(1) 2147.682 2098.969 0.04149599 38(1) 26(1) 2139.759 2094.556 0.00084633 38(1) 27(1) 2127.189 2082.914 0.00035621 38(1) 28(1) 2089.709 2046.403 0.02787020 38(1) 29(1) 2046.282 2001.320 0.13616247 38(1) 30(1) 1969.113 1932.608 0.01964583 38(1) 31(1) 1916.467 1883.549 0.03750520 38(1) 32(1) 1888.094 1841.308 0.00364606 38(1) 33(1) 1885.250 1845.224 0.00305915 38(1) 34(1) 1845.139 1811.219 0.01276698 38(1) 35(1) 1843.406 1812.940 0.00380025 38(1) 36(1) 1817.332 1781.826 0.25022164 38(1) 37(1) 1794.657 1766.105 0.07635975 39(1) 1(1) 3934.052 3778.271 0.00669343 39(1) 2(1) 3933.022 3772.906 0.00495412 39(1) 3(1) 3931.117 3775.338 0.00511444 39(1) 4(1) 3927.100 3775.584 0.00059225 39(1) 5(1) 3908.987 3754.998 0.03440077 39(1) 6(1) 3903.804 3758.438 0.09293062 39(1) 7(1) 3893.713 3733.883 0.00197862 39(1) 8(1) 3878.249 3725.099 0.01221835 39(1) 9(1) 3872.892 3719.895 0.00039330 39(1) 10(1) 3870.042 3735.171 0.01069818 39(1) 11(1) 3864.860 3716.737 0.01790416 39(1) 12(1) 3862.908 3709.756 0.00269228 39(1) 13(1) 3858.291 3706.437 0.01205823 39(1) 14(1) 2361.109 2305.976 0.00096935 39(1) 15(1) 2357.192 2302.141 0.02426574 39(1) 16(1) 2353.692 2299.259 0.01234037 39(1) 17(1) 2347.553 2294.406 0.07242898 39(1) 18(1) 2307.573 2263.430 0.00329976 39(1) 19(1) 2304.470 2251.939 0.03970864 39(1) 20(1) 2300.917 2254.232 0.03218171 39(1) 21(1) 2268.520 2223.336 0.00126245 39(1) 22(1) 2201.664 2153.280 0.03209931 39(1) 23(1) 2195.975 2147.185 0.10364531 39(1) 24(1) 2138.680 2096.270 0.04007176 39(1) 25(1) 2134.218 2085.023 0.00347699 39(1) 26(1) 2126.294 2081.800 0.00430274 39(1) 27(1) 2113.725 2070.300 0.00242467 39(1) 28(1) 2076.245 2033.553 0.00472097 39(1) 29(1) 2032.818 1988.078 0.15510033 39(1) 30(1) 1955.648 1919.918 0.14701002 39(1) 31(1) 1903.002 1870.220 0.04518595 39(1) 32(1) 1874.630 1826.200 0.13829026 39(1) 33(1) 1871.786 1832.368 0.00637589 39(1) 34(1) 1831.675 1798.402 0.00835324 39(1) 35(1) 1829.941 1800.162 0.00283113 39(1) 36(1) 1803.868 1768.571 0.02037130 39(1) 37(1) 1781.192 1752.671 0.01316186 39(1) 38(1) 1714.731 1678.874 0.06135603 40(1) 1(1) 3926.808 3771.830 0.07807887 40(1) 2(1) 3925.779 3765.386 0.02680470 40(1) 3(1) 3923.874 3768.786 0.04672258 40(1) 4(1) 3919.857 3769.467 0.00162661 40(1) 5(1) 3901.743 3748.436 0.03449437 40(1) 6(1) 3896.560 3752.327 0.06702364 40(1) 7(1) 3886.469 3727.914 0.02677604 40(1) 8(1) 3871.005 3717.681 0.12416678 40(1) 9(1) 3865.649 3713.706 0.01095962 40(1) 10(1) 3862.799 3728.601 0.05585356 40(1) 11(1) 3857.616 3710.378 0.04679478 40(1) 12(1) 3855.664 3703.800 0.05016605 40(1) 13(1) 3851.047 3699.512 0.01103985 40(1) 14(1) 2353.865 2299.850 0.00752013 40(1) 15(1) 2349.948 2296.637 0.01164252 40(1) 16(1) 2346.448 2293.463 0.00326460 40(1) 17(1) 2340.310 2289.468 0.00321942 40(1) 18(1) 2300.330 2257.233 0.00809839 40(1) 19(1) 2297.226 2245.878 0.05780182 40(1) 20(1) 2293.673 2247.395 0.04805720 40(1) 21(1) 2261.276 2217.280 0.00726727 40(1) 22(1) 2194.421 2149.815 0.02918966 40(1) 23(1) 2188.731 2143.469 0.01870556 40(1) 24(1) 2131.436 2091.160 0.00266743 40(1) 25(1) 2126.974 2080.452 0.01518741 40(1) 26(1) 2119.051 2075.703 0.02736183 40(1) 27(1) 2106.481 2064.055 0.00121163 40(1) 28(1) 2069.001 2029.022 0.00791592 40(1) 29(1) 2025.574 1983.399 0.09388968 40(1) 30(1) 1948.405 1914.511 0.03756604 40(1) 31(1) 1895.759 1865.089 0.01515738 40(1) 32(1) 1867.386 1823.938 0.01541263 40(1) 33(1) 1864.543 1826.318 0.01621538 40(1) 34(1) 1824.431 1792.462 0.00948792 40(1) 35(1) 1822.698 1794.102 0.01307764 40(1) 36(1) 1796.624 1764.445 0.02927043 40(1) 37(1) 1773.949 1747.822 0.01000812 40(1) 38(1) 1707.487 1673.359 0.11231167 40(1) 39(1) 1694.023 1661.033 0.11742899 41(1) 1(1) 3868.615 3715.363 0.04728191 41(1) 2(1) 3867.586 3711.061 0.02169782 41(1) 3(1) 3865.680 3713.721 0.01889045 41(1) 4(1) 3861.664 3714.151 0.00100071 41(1) 5(1) 3843.550 3692.824 0.03948789 41(1) 6(1) 3838.367 3696.761 0.01643904 41(1) 7(1) 3828.276 3672.516 0.00454205 41(1) 8(1) 3812.812 3662.444 0.04772404 41(1) 9(1) 3807.455 3658.473 0.01520584 41(1) 10(1) 3804.605 3673.723 0.14628325 41(1) 11(1) 3799.423 3654.732 0.00782756 41(1) 12(1) 3797.471 3648.322 0.02218209 41(1) 13(1) 3792.854 3643.857 0.02038791 41(1) 14(1) 2295.672 2244.477 0.00312863 41(1) 15(1) 2291.755 2241.331 0.00335837 41(1) 16(1) 2288.255 2237.758 0.00679839 41(1) 17(1) 2282.116 2234.031 0.00153790 41(1) 18(1) 2242.136 2201.482 0.00840524 41(1) 19(1) 2239.033 2189.086 0.05997636 41(1) 20(1) 2235.480 2191.423 0.12091226 41(1) 21(1) 2203.083 2161.882 0.00720906 41(1) 22(1) 2136.227 2094.145 0.03207950 41(1) 23(1) 2130.538 2088.528 0.02933057 41(1) 24(1) 2073.243 2037.194 0.01848832 41(1) 25(1) 2068.781 2025.208 0.07117962 41(1) 26(1) 2060.857 2020.340 0.03125779 41(1) 27(1) 2048.288 2008.696 0.00335128 41(1) 28(1) 2010.808 1973.662 0.02682549 41(1) 29(1) 1967.381 1926.815 0.15572628 41(1) 30(1) 1890.211 1859.158 0.11581823 41(1) 31(1) 1837.565 1809.895 0.07917857 41(1) 32(1) 1809.193 1769.143 0.01271415 41(1) 33(1) 1806.349 1770.982 0.00935247 41(1) 34(1) 1766.238 1737.157 0.01316081 41(1) 35(1) 1764.504 1738.717 0.04171016 41(1) 36(1) 1738.431 1709.307 0.00980533 41(1) 37(1) 1715.755 1692.331 0.08244218 41(1) 38(1) 1649.294 1618.689 0.08248693 41(1) 39(1) 1635.829 1606.177 0.05665899 41(1) 40(1) 1628.586 1596.962 0.61078345 42(1) 1(1) 3821.949 3670.379 0.01652397 42(1) 2(1) 3820.919 3664.204 0.02811844 42(1) 3(1) 3819.014 3666.815 0.02703583 42(1) 4(1) 3814.997 3667.104 0.01715888 42(1) 5(1) 3796.884 3646.185 0.03174787 42(1) 6(1) 3791.701 3650.078 0.00742093 42(1) 7(1) 3781.610 3624.602 0.01190037 42(1) 8(1) 3766.146 3617.139 0.07133691 42(1) 9(1) 3760.789 3611.553 0.01408159 42(1) 10(1) 3757.939 3627.247 0.02130014 42(1) 11(1) 3752.757 3608.143 0.00622866 42(1) 12(1) 3750.805 3600.447 0.09340999 42(1) 13(1) 3746.188 3597.515 0.01747933 42(1) 14(1) 2249.006 2197.435 0.01204756 42(1) 15(1) 2245.089 2194.597 0.04818019 42(1) 16(1) 2241.589 2191.191 0.01074438 42(1) 17(1) 2235.450 2187.372 0.00589372 42(1) 18(1) 2195.470 2157.058 0.15258153 42(1) 19(1) 2192.367 2146.341 0.08024604 42(1) 20(1) 2188.814 2146.335 0.03615355 42(1) 21(1) 2156.417 2115.252 0.02159833 42(1) 22(1) 2089.561 2047.790 0.01676826 42(1) 23(1) 2083.871 2042.175 0.00247801 42(1) 24(1) 2026.576 1989.309 0.03531495 42(1) 25(1) 2022.115 1978.451 0.15483907 42(1) 26(1) 2014.191 1973.262 0.14310364 42(1) 27(1) 2001.622 1961.917 0.03362257 42(1) 28(1) 1964.142 1926.907 0.01929812 42(1) 29(1) 1920.714 1880.720 0.30970989 42(1) 30(1) 1843.545 1812.167 0.06880762 42(1) 31(1) 1790.899 1763.091 0.03238211 42(1) 32(1) 1762.527 1723.166 0.03695228 42(1) 33(1) 1759.683 1724.429 0.06250561 42(1) 34(1) 1719.572 1690.734 0.01815128 42(1) 35(1) 1717.838 1692.164 0.12157219 42(1) 36(1) 1691.765 1662.820 0.00795188 42(1) 37(1) 1669.089 1645.861 0.04853661 42(1) 38(1) 1602.628 1572.480 0.01399667 42(1) 39(1) 1589.163 1559.515 0.01125122 42(1) 40(1) 1581.920 1553.108 0.15343407 42(1) 41(1) 1523.726 1498.398 0.33204478 43(1) 1(1) 3791.620 3640.476 0.06266765 43(1) 2(1) 3790.590 3634.627 0.03542659 43(1) 3(1) 3788.685 3636.860 0.02358448 43(1) 4(1) 3784.668 3636.966 0.01707354 43(1) 5(1) 3766.555 3616.398 0.00548522 43(1) 6(1) 3761.371 3620.172 0.01267289 43(1) 7(1) 3751.280 3593.803 0.02214280 43(1) 8(1) 3735.817 3586.314 0.00654950 43(1) 9(1) 3730.460 3581.304 0.01486234 43(1) 10(1) 3727.610 3595.677 0.08598942 43(1) 11(1) 3722.427 3578.103 0.00922396 43(1) 12(1) 3720.476 3569.615 0.10772594 43(1) 13(1) 3715.858 3567.534 0.00054341 43(1) 14(1) 2218.676 2167.136 0.01852776 43(1) 15(1) 2214.759 2164.709 0.01168828 43(1) 16(1) 2211.259 2161.045 0.02023582 43(1) 17(1) 2205.121 2157.402 0.00069169 43(1) 18(1) 2165.141 2128.282 0.15629239 43(1) 19(1) 2162.038 2114.618 0.01803987 43(1) 20(1) 2158.484 2115.779 0.10447063 43(1) 21(1) 2126.087 2085.332 0.03151790 43(1) 22(1) 2059.232 2017.497 0.01260896 43(1) 23(1) 2053.542 2011.731 0.01205354 43(1) 24(1) 1996.247 1959.334 0.03260265 43(1) 25(1) 1991.785 1948.609 0.06017630 43(1) 26(1) 1983.862 1942.814 0.16192810 43(1) 27(1) 1971.293 1931.606 0.08246304 43(1) 28(1) 1933.813 1897.443 0.04502527 43(1) 29(1) 1890.385 1851.046 0.05300662 43(1) 30(1) 1813.216 1782.190 0.03494090 43(1) 31(1) 1760.570 1733.096 0.01706204 43(1) 32(1) 1732.198 1692.746 0.02263543 43(1) 33(1) 1729.354 1694.214 0.07449661 43(1) 34(1) 1689.242 1660.887 0.01240528 43(1) 35(1) 1687.509 1664.091 0.18592599 43(1) 36(1) 1661.436 1632.605 0.01308329 43(1) 37(1) 1638.760 1615.890 0.09570650 43(1) 38(1) 1572.299 1542.427 0.04243964 43(1) 39(1) 1558.834 1529.585 0.01062910 43(1) 40(1) 1551.591 1522.647 0.15937314 43(1) 41(1) 1493.397 1468.262 1.65708017 43(1) 42(1) 1446.731 1414.915 8.22923708 44(1) 1(1) 3789.551 3634.866 0.01972977 44(1) 2(1) 3788.521 3628.475 0.14289017 44(1) 3(1) 3786.616 3632.279 0.03943842 44(1) 4(1) 3782.599 3633.168 0.00034254 44(1) 5(1) 3764.486 3611.935 0.06824519 44(1) 6(1) 3759.303 3615.770 0.01066163 44(1) 7(1) 3749.212 3591.495 0.00638004 44(1) 8(1) 3733.748 3579.492 0.13242147 44(1) 9(1) 3728.391 3577.531 0.00899428 44(1) 10(1) 3725.541 3593.044 0.03313837 44(1) 11(1) 3720.359 3574.235 0.02591460 44(1) 12(1) 3718.407 3567.367 0.01882324 44(1) 13(1) 3713.790 3563.382 0.02113907 44(1) 14(1) 2216.608 2163.620 0.00056379 44(1) 15(1) 2212.691 2160.455 0.02462988 44(1) 16(1) 2209.191 2157.277 0.01217916 44(1) 17(1) 2203.052 2153.139 0.00921655 44(1) 18(1) 2163.072 2121.282 0.02654892 44(1) 19(1) 2159.969 2111.298 0.20124450 44(1) 20(1) 2156.416 2111.812 0.12741433 44(1) 21(1) 2124.019 2081.311 0.00111152 44(1) 22(1) 2057.163 2013.260 0.01467214 44(1) 23(1) 2051.473 2007.749 0.00772195 44(1) 24(1) 1994.179 1954.852 0.03398775 44(1) 25(1) 1989.717 1944.371 0.01814589 44(1) 26(1) 1981.793 1939.255 0.08285643 44(1) 27(1) 1969.224 1928.044 0.00597575 44(1) 28(1) 1931.744 1892.977 0.01045716 44(1) 29(1) 1888.316 1847.035 0.10486911 44(1) 30(1) 1811.147 1778.759 0.01272003 44(1) 31(1) 1758.501 1729.641 0.09257022 44(1) 32(1) 1730.129 1688.784 0.00595577 44(1) 33(1) 1727.285 1690.288 0.02566451 44(1) 34(1) 1687.174 1656.113 0.03107430 44(1) 35(1) 1685.440 1657.929 0.02730962 44(1) 36(1) 1659.367 1627.891 0.03167773 44(1) 37(1) 1636.691 1612.303 0.06663024 44(1) 38(1) 1570.230 1538.069 0.08291680 44(1) 39(1) 1556.765 1525.642 0.02712569 44(1) 40(1) 1549.522 1519.202 0.46396821 44(1) 41(1) 1491.328 1464.420 2.43414407 44(1) 42(1) 1444.662 1413.665 2.62147062 44(1) 43(1) 1414.333 1385.888 0.65565696 45(1) 1(1) 3729.743 3581.557 0.01565513 45(1) 2(1) 3728.714 3575.607 0.00724592 45(1) 3(1) 3726.809 3577.979 0.05295492 45(1) 4(1) 3722.792 3578.363 0.01139147 45(1) 5(1) 3704.679 3556.909 0.02180937 45(1) 6(1) 3699.495 3560.663 0.01041033 45(1) 7(1) 3689.404 3534.947 0.07566007 45(1) 8(1) 3673.940 3526.988 0.02493239 45(1) 9(1) 3668.584 3522.538 0.00353369 45(1) 10(1) 3665.734 3537.166 0.07654769 45(1) 11(1) 3660.551 3518.820 0.00915415 45(1) 12(1) 3658.600 3510.788 0.05460067 45(1) 13(1) 3653.982 3508.129 0.01166332 45(1) 14(1) 2156.800 2108.039 0.01301657 45(1) 15(1) 2152.883 2105.409 0.04516767 45(1) 16(1) 2149.383 2101.668 0.01420546 45(1) 17(1) 2143.245 2098.116 0.00257856 45(1) 18(1) 2103.265 2065.921 0.15498569 45(1) 19(1) 2100.161 2055.185 0.09693567 45(1) 20(1) 2096.608 2057.518 0.04134942 45(1) 21(1) 2064.211 2026.203 0.02294360 45(1) 22(1) 1997.356 1958.638 0.00015082 45(1) 23(1) 1991.666 1952.808 0.00481756 45(1) 24(1) 1934.371 1900.221 0.06711337 45(1) 25(1) 1929.909 1886.371 0.10169953 45(1) 26(1) 1921.986 1885.039 0.13230143 45(1) 27(1) 1909.416 1872.654 0.16500843 45(1) 28(1) 1871.937 1838.288 0.04594176 45(1) 29(1) 1828.509 1790.693 0.43142577 45(1) 30(1) 1751.340 1722.881 0.10791348 45(1) 31(1) 1698.694 1673.893 0.01620242 45(1) 32(1) 1670.322 1633.854 0.01351778 45(1) 33(1) 1667.478 1635.394 0.04903806 45(1) 34(1) 1627.366 1602.423 0.24190534 45(1) 35(1) 1625.633 1604.482 0.02397668 45(1) 36(1) 1599.559 1574.091 0.20418934 45(1) 37(1) 1576.884 1557.818 0.03965639 45(1) 38(1) 1510.422 1484.082 0.90675872 45(1) 39(1) 1496.958 1469.919 0.34816958 45(1) 40(1) 1489.715 1464.107 0.45916767 45(1) 41(1) 1431.521 1407.419 0.38393179 45(1) 42(1) 1384.855 1360.649 1.03475378 45(1) 43(1) 1354.526 1331.429 0.43961667 45(1) 44(1) 1352.457 1328.937 0.47663320 46(1) 1(1) 3677.465 3532.073 0.03353064 46(1) 2(1) 3676.436 3525.659 0.02600300 46(1) 3(1) 3674.531 3528.395 0.00492324 46(1) 4(1) 3670.514 3528.475 0.00769747 46(1) 5(1) 3652.401 3507.354 0.03301261 46(1) 6(1) 3647.217 3511.085 0.01091732 46(1) 7(1) 3637.126 3486.789 0.01905460 46(1) 8(1) 3621.662 3475.776 0.02995198 46(1) 9(1) 3616.306 3472.699 0.01719300 46(1) 10(1) 3613.456 3486.709 0.06139650 46(1) 11(1) 3608.273 3469.030 0.00461132 46(1) 12(1) 3606.322 3462.571 0.01633895 46(1) 13(1) 3601.704 3458.581 0.01063322 46(1) 14(1) 2104.522 2058.819 0.00021226 46(1) 15(1) 2100.605 2055.387 0.00613241 46(1) 16(1) 2097.105 2052.172 0.00822652 46(1) 17(1) 2090.967 2048.573 0.02047029 46(1) 18(1) 2050.987 2016.305 0.07662388 46(1) 19(1) 2047.883 2005.893 0.11916628 46(1) 20(1) 2044.330 2008.641 0.09612082 46(1) 21(1) 2011.933 1976.520 0.00349030 46(1) 22(1) 1945.078 1908.766 0.00042038 46(1) 23(1) 1939.388 1903.142 0.00439495 46(1) 24(1) 1882.093 1850.293 0.15868706 46(1) 25(1) 1877.631 1839.817 0.10528890 46(1) 26(1) 1869.708 1833.497 0.39293456 46(1) 27(1) 1857.138 1823.332 0.02846439 46(1) 28(1) 1819.659 1788.519 0.06806865 46(1) 29(1) 1776.231 1740.384 0.19428878 46(1) 30(1) 1699.062 1673.220 0.06602031 46(1) 31(1) 1646.416 1624.426 0.04799175 46(1) 32(1) 1618.044 1583.776 0.08333486 46(1) 33(1) 1615.200 1586.129 0.06647349 46(1) 34(1) 1575.088 1551.852 0.04211948 46(1) 35(1) 1573.355 1552.924 0.26675814 46(1) 36(1) 1547.281 1524.132 0.02689372 46(1) 37(1) 1524.606 1508.219 0.24137879 46(1) 38(1) 1458.144 1434.343 9.08907119 46(1) 39(1) 1444.680 1420.323 1.16558190 46(1) 40(1) 1437.437 1411.673 7.36253587 46(1) 41(1) 1379.243 1358.527 0.44433082 46(1) 42(1) 1332.577 1312.686 1.38946667 46(1) 43(1) 1302.248 1282.272 3.18556097 46(1) 44(1) 1300.179 1278.402 0.57273044 46(1) 45(1) 1240.372 1222.611 1.22858174 47(1) 1(1) 3581.474 3441.755 0.05470225 47(1) 2(1) 3580.445 3435.721 0.04784578 47(1) 3(1) 3578.540 3438.278 0.02741375 47(1) 4(1) 3574.523 3438.526 0.00430837 47(1) 5(1) 3556.409 3416.976 0.20141967 47(1) 6(1) 3551.226 3420.893 0.18258411 47(1) 7(1) 3541.135 3396.763 0.00118543 47(1) 8(1) 3525.671 3387.453 0.00900371 47(1) 9(1) 3520.314 3382.842 0.00316299 47(1) 10(1) 3517.465 3398.268 0.00279153 47(1) 11(1) 3512.282 3378.866 0.02642213 47(1) 12(1) 3510.330 3372.632 0.00061053 47(1) 13(1) 3505.713 3368.218 0.02729726 47(1) 14(1) 2008.531 1969.019 0.00231144 47(1) 15(1) 2004.614 1966.260 0.24039691 47(1) 16(1) 2001.114 1962.779 0.06742585 47(1) 17(1) 1994.976 1958.790 0.00336678 47(1) 18(1) 1954.995 1926.442 0.00192820 47(1) 19(1) 1951.892 1915.599 0.03322368 47(1) 20(1) 1948.339 1917.225 0.02879387 47(1) 21(1) 1915.942 1886.307 0.00019212 47(1) 22(1) 1849.086 1818.610 0.06640931 47(1) 23(1) 1843.397 1812.073 0.05178024 47(1) 24(1) 1786.102 1761.588 0.01974649 47(1) 25(1) 1781.640 1749.462 0.11554834 47(1) 26(1) 1773.717 1744.914 0.00639458 47(1) 27(1) 1761.147 1733.328 0.00162499 47(1) 28(1) 1723.667 1698.014 0.00569335 47(1) 29(1) 1680.240 1651.954 0.11793424 47(1) 30(1) 1603.071 1583.039 0.00159467 47(1) 31(1) 1550.425 1533.917 0.00009312 47(1) 32(1) 1522.052 1492.578 0.05201066 47(1) 33(1) 1519.208 1495.559 0.05386594 47(1) 34(1) 1479.097 1461.254 0.10594347 47(1) 35(1) 1477.364 1463.129 0.00314143 47(1) 36(1) 1451.290 1433.323 0.54454913 47(1) 37(1) 1428.615 1416.144 0.88673632 47(1) 38(1) 1362.153 1343.005 0.06286358 47(1) 39(1) 1348.689 1330.760 0.75728986 47(1) 40(1) 1341.445 1324.139 0.22242313 47(1) 41(1) 1283.252 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53(1) 45(1) 854.335 829.693 9.55088547 53(1) 46(1) 802.057 780.094 0.18893553 53(1) 47(1) 706.066 691.011 101.75941366 53(1) 48(1) 608.290 591.570 0.01228277 53(1) 49(1) 537.074 515.450 0.01161567 53(1) 50(1) 490.846 466.237 0.17811996 53(1) 51(1) 471.868 444.325 0.05161521 53(1) 52(1) 459.540 431.903 0.04866508 54(1) 1(1) 3231.486 3098.604 0.07102797 54(1) 2(1) 3230.457 3092.427 0.05060188 54(1) 3(1) 3228.552 3094.947 0.25766913 54(1) 4(1) 3224.535 3094.926 0.20669813 54(1) 5(1) 3206.421 3073.865 0.02838329 54(1) 6(1) 3201.238 3077.735 0.01063547 54(1) 7(1) 3191.147 3052.993 0.06047906 54(1) 8(1) 3175.683 3043.944 0.00889551 54(1) 9(1) 3170.327 3039.544 0.02819100 54(1) 10(1) 3167.477 3058.772 0.03379137 54(1) 11(1) 3162.294 3036.202 0.02654388 54(1) 12(1) 3160.342 3028.969 0.03242195 54(1) 13(1) 3155.725 3024.870 0.00796493 54(1) 14(1) 1658.543 1626.098 0.09254306 54(1) 15(1) 1654.626 1622.381 0.03658299 54(1) 16(1) 1651.126 1619.511 0.04100180 54(1) 17(1) 1644.988 1614.939 0.01867600 54(1) 18(1) 1605.008 1584.021 0.04056824 54(1) 19(1) 1601.904 1571.869 0.00979981 54(1) 20(1) 1598.351 1574.500 0.02767413 54(1) 21(1) 1565.954 1543.618 0.07186136 54(1) 22(1) 1499.099 1475.121 0.59961479 54(1) 23(1) 1493.409 1469.057 0.54774327 54(1) 24(1) 1436.114 1417.143 0.00319571 54(1) 25(1) 1431.652 1406.218 0.02937852 54(1) 26(1) 1423.729 1401.414 0.14276482 54(1) 27(1) 1411.159 1390.336 0.04997920 54(1) 28(1) 1373.679 1355.130 0.03438630 54(1) 29(1) 1330.252 1308.841 0.03132728 54(1) 30(1) 1253.083 1240.871 0.03982857 54(1) 31(1) 1200.437 1190.595 0.01607156 54(1) 32(1) 1172.065 1150.167 0.03606504 54(1) 33(1) 1169.221 1152.730 0.01575997 54(1) 34(1) 1129.109 1118.544 0.09001163 54(1) 35(1) 1127.376 1120.114 0.10887876 54(1) 36(1) 1101.302 1089.332 39.84418323 54(1) 37(1) 1078.627 1072.679 0.08961208 54(1) 38(1) 1012.165 999.402 0.61130594 54(1) 39(1) 998.701 986.816 0.15691382 54(1) 40(1) 991.458 980.726 0.03632237 54(1) 41(1) 933.264 925.223 0.40933282 54(1) 42(1) 886.598 879.001 2.77982504 54(1) 43(1) 856.269 848.558 7.43093400 54(1) 44(1) 854.200 844.603 1.24847325 54(1) 45(1) 794.393 789.993 4.11611004 54(1) 46(1) 742.115 740.544 2.16041845 54(1) 47(1) 646.123 650.181 0.02555869 54(1) 48(1) 548.347 551.209 0.27894405 54(1) 49(1) 477.131 475.892 0.19758361 54(1) 50(1) 430.903 428.677 0.26069747 54(1) 51(1) 411.925 406.129 0.00308683 54(1) 52(1) 399.598 394.607 0.10902088 54(1) 53(1) 356.078 344.294 0.04291478 55(1) 1(1) 3226.955 3069.244 0.00977761 55(1) 2(1) 3225.926 3061.185 0.08838645 55(1) 3(1) 3224.021 3064.872 0.28748910 55(1) 4(1) 3220.004 3065.905 0.20184402 55(1) 5(1) 3201.890 3044.669 0.05522278 55(1) 6(1) 3196.707 3048.646 0.01983224 55(1) 7(1) 3186.616 3024.263 0.06661580 55(1) 8(1) 3171.152 3014.151 0.00779078 55(1) 9(1) 3165.796 3010.054 0.03959978 55(1) 10(1) 3162.946 3025.672 0.02261144 55(1) 11(1) 3157.763 3006.677 0.01920372 55(1) 12(1) 3155.811 3000.255 0.03560600 55(1) 13(1) 3151.194 2995.710 0.00086328 55(1) 14(1) 1654.012 1595.911 0.07926729 55(1) 15(1) 1650.095 1593.589 0.02112689 55(1) 16(1) 1646.595 1590.464 0.04133095 55(1) 17(1) 1640.457 1586.588 0.01054206 55(1) 18(1) 1600.477 1554.799 0.04721163 55(1) 19(1) 1597.373 1541.004 0.04018788 55(1) 20(1) 1593.820 1545.782 0.00352127 55(1) 21(1) 1561.423 1513.541 0.04851697 55(1) 22(1) 1494.568 1446.442 0.07963254 55(1) 23(1) 1488.878 1440.624 0.16756415 55(1) 24(1) 1431.583 1388.506 0.03050280 55(1) 25(1) 1427.121 1377.581 0.12807726 55(1) 26(1) 1419.198 1372.304 0.59679514 55(1) 27(1) 1406.628 1360.797 0.04706830 55(1) 28(1) 1369.148 1326.418 0.01363880 55(1) 29(1) 1325.721 1280.069 0.00398492 55(1) 30(1) 1248.552 1211.299 0.12001864 55(1) 31(1) 1195.906 1161.534 0.00595966 55(1) 32(1) 1167.534 1121.271 0.00097343 55(1) 33(1) 1164.690 1122.298 0.02214722 55(1) 34(1) 1124.578 1088.585 0.01991477 55(1) 35(1) 1122.845 1090.839 0.19907800 55(1) 36(1) 1096.771 1061.273 2.80598007 55(1) 37(1) 1074.096 1044.693 0.09607842 55(1) 38(1) 1007.634 970.890 0.03985066 55(1) 39(1) 994.170 958.607 0.27452956 55(1) 40(1) 986.926 951.321 0.78249035 55(1) 41(1) 928.733 895.846 0.87594061 55(1) 42(1) 882.067 849.768 1.47567443 55(1) 43(1) 851.738 820.405 28.07795087 55(1) 44(1) 849.669 814.588 34.37351889 55(1) 45(1) 789.862 760.745 19.85107903 55(1) 46(1) 737.584 710.397 1.37465975 55(1) 47(1) 641.592 621.167 0.12300500 55(1) 48(1) 543.816 522.278 0.13966491 55(1) 49(1) 472.600 446.323 0.15596009 55(1) 50(1) 426.372 397.828 0.07975194 55(1) 51(1) 407.394 377.504 0.08534634 55(1) 52(1) 395.067 360.718 0.07239724 55(1) 53(1) 351.547 315.418 0.00493572 55(1) 54(1) 291.605 276.859 0.35029694 56(1) 1(1) 3152.842 2988.062 0.02589081 56(1) 2(1) 3151.813 2981.775 0.03811519 56(1) 3(1) 3149.908 2983.436 0.23516519 56(1) 4(1) 3145.891 2984.251 0.27641068 56(1) 5(1) 3127.777 2963.587 0.04711978 56(1) 6(1) 3122.594 2967.537 0.02282626 56(1) 7(1) 3112.503 2943.105 0.06685630 56(1) 8(1) 3097.039 2933.573 0.02138430 56(1) 9(1) 3091.682 2928.697 2.57167984 56(1) 10(1) 3088.832 2945.387 0.51230219 56(1) 11(1) 3083.650 2925.506 0.02680960 56(1) 12(1) 3081.698 2919.226 4.89752644 56(1) 13(1) 3077.081 2914.379 0.16759027 56(1) 14(1) 1579.899 1516.416 0.23913904 56(1) 15(1) 1575.982 1512.236 0.02693018 56(1) 16(1) 1572.482 1509.320 0.05397110 56(1) 17(1) 1566.344 1505.508 0.00508879 56(1) 18(1) 1526.363 1474.135 0.05849280 56(1) 19(1) 1523.260 1461.306 0.03760184 56(1) 20(1) 1519.707 1465.749 0.03437583 56(1) 21(1) 1487.310 1432.734 0.76327179 56(1) 22(1) 1420.454 1365.520 0.00140959 56(1) 23(1) 1414.765 1359.646 0.01278748 56(1) 24(1) 1357.470 1307.908 0.00345200 56(1) 25(1) 1353.008 1296.764 0.00543403 56(1) 26(1) 1345.084 1291.527 0.01256697 56(1) 27(1) 1332.515 1280.221 0.05616279 56(1) 28(1) 1295.035 1245.915 0.05141581 56(1) 29(1) 1251.608 1199.170 0.01504927 56(1) 30(1) 1174.439 1130.072 0.02171266 56(1) 31(1) 1121.793 1081.639 0.02676016 56(1) 32(1) 1093.420 1040.061 0.00668446 56(1) 33(1) 1090.576 1041.459 0.04413667 56(1) 34(1) 1050.465 1007.259 27.62231884 56(1) 35(1) 1048.732 1009.096 1.20347199 56(1) 36(1) 1022.658 980.270 0.02509268 56(1) 37(1) 999.983 963.285 0.01355459 56(1) 38(1) 933.521 889.665 0.03395183 56(1) 39(1) 920.057 876.870 0.00756509 56(1) 40(1) 912.813 870.719 0.01438524 56(1) 41(1) 854.620 815.368 0.06123379 56(1) 42(1) 807.954 767.861 0.97731130 56(1) 43(1) 777.624 738.284 0.44922624 56(1) 44(1) 775.556 733.908 4.65410571 56(1) 45(1) 715.748 679.853 0.09275533 56(1) 46(1) 663.470 629.913 0.07851616 56(1) 47(1) 567.479 539.794 0.01339028 56(1) 48(1) 469.702 442.208 0.02133712 56(1) 49(1) 398.487 361.585 59.73949743 56(1) 50(1) 352.259 318.127 0.43594478 56(1) 51(1) 333.281 296.122 1.27921212 56(1) 52(1) 320.953 279.503 0.06608554 56(1) 53(1) 277.434 232.997 0.07654648 56(1) 54(1) 217.491 195.734 0.14894764 56(1) 55(1) 212.960 161.407 0.01880325 57(1) 1(1) 3143.699 2976.809 0.05261369 57(1) 2(1) 3142.670 2970.603 0.10874076 57(1) 3(1) 3140.764 2972.611 0.02672462 57(1) 4(1) 3136.748 2973.102 0.07623198 57(1) 5(1) 3118.634 2952.340 0.08782179 57(1) 6(1) 3113.451 2956.345 0.22492200 57(1) 7(1) 3103.360 2931.443 0.01670873 57(1) 8(1) 3087.896 2922.488 0.09329229 57(1) 9(1) 3082.539 2917.221 2.33983325 57(1) 10(1) 3079.689 2933.097 0.63955727 57(1) 11(1) 3074.507 2914.120 0.15872329 57(1) 12(1) 3072.555 2907.322 0.11894844 57(1) 13(1) 3067.938 2902.603 0.08210554 57(1) 14(1) 1570.756 1504.563 0.03384760 57(1) 15(1) 1566.839 1501.399 0.01500415 57(1) 16(1) 1563.339 1498.148 0.02560001 57(1) 17(1) 1557.201 1494.527 0.00957831 57(1) 18(1) 1517.220 1463.043 0.01619833 57(1) 19(1) 1514.117 1450.877 0.06172202 57(1) 20(1) 1510.564 1453.563 0.03191231 57(1) 21(1) 1478.167 1421.381 0.06430798 57(1) 22(1) 1411.311 1354.141 0.02082184 57(1) 23(1) 1405.622 1348.287 0.00255421 57(1) 24(1) 1348.327 1297.271 0.12610224 57(1) 25(1) 1343.865 1285.209 0.03941784 57(1) 26(1) 1335.941 1280.713 0.01392446 57(1) 27(1) 1323.372 1269.384 0.01006813 57(1) 28(1) 1285.892 1233.590 2.79098236 57(1) 29(1) 1242.465 1188.266 0.05445988 57(1) 30(1) 1165.296 1118.830 0.20358060 57(1) 31(1) 1112.650 1069.117 0.10094895 57(1) 32(1) 1084.277 1028.474 0.20790108 57(1) 33(1) 1081.433 1030.101 0.07158256 57(1) 34(1) 1041.322 996.503 0.08591497 57(1) 35(1) 1039.588 998.270 0.19624648 57(1) 36(1) 1013.515 968.745 0.03278561 57(1) 37(1) 990.840 953.075 0.70266665 57(1) 38(1) 924.378 877.038 0.95031811 57(1) 39(1) 910.914 865.891 0.01742732 57(1) 40(1) 903.670 859.067 0.21162487 57(1) 41(1) 845.477 804.913 68.93023376 57(1) 42(1) 798.811 757.425 0.20716897 57(1) 43(1) 768.481 726.920 1.83036141 57(1) 44(1) 766.413 721.860 16.70279749 57(1) 45(1) 706.605 668.237 1.18413119 57(1) 46(1) 654.327 618.364 1.28244414 57(1) 47(1) 558.336 528.918 0.05134761 57(1) 48(1) 460.559 429.667 0.10326532 57(1) 49(1) 389.344 352.679 19.21941693 57(1) 50(1) 343.116 305.720 0.20518356 57(1) 51(1) 324.138 281.675 2.20293322 57(1) 52(1) 311.810 269.711 0.23129999 57(1) 53(1) 268.291 220.406 0.03885076 57(1) 54(1) 208.348 181.243 0.13829108 57(1) 55(1) 203.817 152.540 0.00882507 57(1) 56(1) 129.704 61.516 0.02803373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000098 RMS 0.000000023 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 --- 0.00101 0.00140 0.00196 0.00332 0.01013 Eigenvalues --- 0.01128 0.02073 0.02522 0.03058 0.03467 Eigenvalues --- 0.03588 0.03737 0.03844 0.03889 0.04110 Eigenvalues --- 0.04232 0.04605 0.04626 0.04763 0.04783 Eigenvalues --- 0.05255 0.05443 0.06145 0.06339 0.06640 Eigenvalues --- 0.07165 0.08153 0.08345 0.09511 0.09982 Eigenvalues --- 0.11694 0.12365 0.15009 0.15638 0.15918 Eigenvalues --- 0.16046 0.17819 0.18540 0.20649 0.23834 Eigenvalues --- 0.24088 0.25409 0.28332 0.29116 0.32093 Eigenvalues --- 0.32232 0.32270 0.32537 0.32707 0.32837 Eigenvalues --- 0.32956 0.33085 0.33105 0.33348 0.33675 Eigenvalues --- 0.33732 0.34152 Angle between quadratic step and forces= 72.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000874 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 3.56218 0.00000 0.00000 0.00000 0.00000 3.56218 R2 2.92605 0.00000 0.00000 0.00000 0.00000 2.92605 R3 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R4 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 R5 3.56814 -0.00000 0.00000 0.00000 0.00000 3.56814 R6 3.07907 -0.00000 0.00000 0.00000 0.00000 3.07907 R7 3.54514 0.00000 0.00000 -0.00000 -0.00000 3.54514 R8 2.92909 0.00000 0.00000 0.00000 0.00000 2.92909 R9 2.06932 0.00000 0.00000 -0.00000 -0.00000 2.06932 R10 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R11 2.91462 -0.00000 0.00000 -0.00000 -0.00000 2.91462 R12 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 R13 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R14 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R15 2.06991 0.00000 0.00000 0.00000 0.00000 2.06991 R16 2.90549 0.00000 0.00000 0.00000 0.00000 2.90549 R17 2.07044 0.00000 0.00000 -0.00000 -0.00000 2.07044 R18 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R19 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A1 1.80240 -0.00000 0.00000 -0.00000 -0.00000 1.80239 A2 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A3 1.91883 -0.00000 0.00000 0.00000 0.00000 1.91883 A4 1.96761 0.00000 0.00000 0.00000 0.00000 1.96761 A5 1.92061 -0.00000 0.00000 -0.00000 -0.00000 1.92061 A6 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A7 1.68110 -0.00000 0.00000 -0.00000 -0.00000 1.68110 A8 1.91955 0.00000 0.00000 -0.00000 -0.00000 1.91955 A9 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 A10 1.91154 -0.00000 0.00000 -0.00000 -0.00000 1.91154 A11 2.05233 0.00000 0.00000 0.00000 0.00000 2.05233 A12 1.84674 -0.00000 0.00000 -0.00000 -0.00000 1.84674 A13 1.81345 0.00000 0.00000 0.00000 0.00000 1.81345 A14 1.89064 -0.00000 0.00000 0.00000 0.00000 1.89064 A15 2.00788 0.00000 0.00000 -0.00000 -0.00000 2.00788 A16 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A17 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A18 1.86379 -0.00000 0.00000 -0.00000 -0.00000 1.86379 A19 1.90325 0.00000 0.00000 0.00000 0.00000 1.90325 A20 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A21 1.95232 0.00000 0.00000 -0.00000 -0.00000 1.95232 A22 1.89929 0.00000 0.00000 -0.00000 -0.00000 1.89929 A23 1.94003 -0.00000 0.00000 -0.00000 -0.00000 1.94003 A24 1.85950 -0.00000 0.00000 -0.00000 -0.00000 1.85950 A25 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A26 1.95552 -0.00000 0.00000 0.00000 0.00000 1.95552 A27 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A28 1.93949 0.00000 0.00000 -0.00000 -0.00000 1.93949 A29 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A30 1.86159 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A31 2.01103 0.00000 0.00000 0.00000 0.00000 2.01103 A32 1.88338 0.00000 0.00000 -0.00000 -0.00000 1.88338 A33 1.87644 -0.00000 0.00000 -0.00000 -0.00000 1.87644 A34 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A35 1.92061 -0.00000 0.00000 -0.00000 -0.00000 1.92061 A36 1.84250 0.00000 0.00000 0.00000 0.00000 1.84250 A37 1.95030 -0.00000 0.00000 -0.00000 -0.00000 1.95030 A38 1.94202 -0.00000 0.00000 -0.00000 -0.00000 1.94202 A39 1.94994 -0.00000 0.00000 -0.00000 -0.00000 1.94994 A40 1.87108 0.00000 0.00000 0.00000 0.00000 1.87108 A41 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A42 1.87138 0.00000 0.00000 0.00000 0.00000 1.87138 D1 0.27404 -0.00000 0.00000 0.00001 0.00001 0.27405 D2 -1.70614 0.00000 0.00000 0.00001 0.00001 -1.70613 D3 2.46588 0.00000 0.00000 0.00001 0.00001 2.46589 D4 2.41387 0.00000 0.00000 0.00001 0.00001 2.41387 D5 0.43368 0.00000 0.00000 0.00001 0.00001 0.43370 D6 -1.67748 0.00000 0.00000 0.00001 0.00001 -1.67746 D7 -1.77492 0.00000 0.00000 0.00001 0.00001 -1.77491 D8 2.52808 0.00000 0.00000 0.00001 0.00001 2.52810 D9 0.41692 0.00000 0.00000 0.00001 0.00001 0.41693 D10 -0.65547 0.00000 0.00000 -0.00001 -0.00001 -0.65548 D11 -2.80521 -0.00000 0.00000 -0.00001 -0.00001 -2.80522 D12 1.41906 0.00000 0.00000 -0.00001 -0.00001 1.41906 D13 -2.80878 0.00000 0.00000 -0.00001 -0.00001 -2.80878 D14 1.32467 0.00000 0.00000 -0.00001 -0.00001 1.32466 D15 -0.73425 0.00000 0.00000 -0.00001 -0.00001 -0.73425 D16 1.39224 -0.00000 0.00000 -0.00001 -0.00001 1.39223 D17 -0.75751 -0.00000 0.00000 -0.00001 -0.00001 -0.75751 D18 -2.81642 0.00000 0.00000 -0.00001 -0.00001 -2.81643 D19 0.16536 -0.00000 0.00000 -0.00001 -0.00001 0.16535 D20 -1.88366 -0.00000 0.00000 -0.00001 -0.00001 -1.88368 D21 2.31597 -0.00000 0.00000 -0.00001 -0.00001 2.31596 D22 2.15211 -0.00000 0.00000 -0.00001 -0.00001 2.15210 D23 0.10309 -0.00000 0.00000 -0.00001 -0.00001 0.10307 D24 -1.98046 -0.00000 0.00000 -0.00001 -0.00001 -1.98047 D25 -2.02341 0.00000 0.00000 -0.00001 -0.00001 -2.02342 D26 2.21075 -0.00000 0.00000 -0.00001 -0.00001 2.21074 D27 0.12721 -0.00000 0.00000 -0.00001 -0.00001 0.12719 D28 -1.03168 -0.00000 0.00000 0.00000 0.00000 -1.03168 D29 1.12343 -0.00000 0.00000 0.00000 0.00000 1.12343 D30 3.10325 -0.00000 0.00000 0.00000 0.00000 3.10325 D31 0.96168 0.00000 0.00000 0.00000 0.00000 0.96168 D32 3.11679 -0.00000 0.00000 0.00000 0.00000 3.11679 D33 -1.18657 -0.00000 0.00000 0.00000 0.00000 -1.18657 D34 3.10275 0.00000 0.00000 0.00000 0.00000 3.10275 D35 -1.02532 0.00000 0.00000 0.00000 0.00000 -1.02532 D36 0.95450 0.00000 0.00000 0.00000 0.00000 0.95450 D37 -0.57685 -0.00000 0.00000 0.00001 0.00001 -0.57685 D38 1.49786 0.00000 0.00000 0.00001 0.00001 1.49787 D39 -2.72990 -0.00000 0.00000 0.00001 0.00001 -2.72989 D40 1.44689 -0.00000 0.00000 0.00001 0.00001 1.44690 D41 -2.76158 0.00000 0.00000 0.00001 0.00001 -2.76157 D42 -0.70615 -0.00000 0.00000 0.00001 0.00001 -0.70614 D43 -2.75804 -0.00000 0.00000 0.00001 0.00001 -2.75803 D44 -0.68332 0.00000 0.00000 0.00001 0.00001 -0.68331 D45 1.37210 -0.00000 0.00000 0.00001 0.00001 1.37211 D46 0.84078 -0.00000 0.00000 -0.00000 -0.00000 0.84078 D47 3.00012 0.00000 0.00000 -0.00000 -0.00000 3.00012 D48 -1.23590 -0.00000 0.00000 -0.00000 -0.00000 -1.23590 D49 -1.23954 -0.00000 0.00000 -0.00000 -0.00000 -1.23954 D50 0.91981 -0.00000 0.00000 -0.00000 -0.00000 0.91980 D51 2.96698 -0.00000 0.00000 -0.00000 -0.00000 2.96697 D52 3.00112 0.00000 0.00000 -0.00000 -0.00000 3.00112 D53 -1.12273 0.00000 0.00000 -0.00000 -0.00000 -1.12273 D54 0.92444 0.00000 0.00000 -0.00000 -0.00000 0.92444 D55 1.06550 0.00000 0.00000 0.00000 0.00000 1.06550 D56 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12678 D57 -1.03573 0.00000 0.00000 0.00000 0.00000 -1.03573 D58 -1.06917 -0.00000 0.00000 0.00000 0.00000 -1.06917 D59 1.02174 -0.00000 0.00000 0.00000 0.00000 1.02174 D60 3.11279 -0.00000 0.00000 0.00000 0.00000 3.11279 D61 -3.09309 0.00000 0.00000 0.00000 0.00000 -3.09309 D62 -1.00219 0.00000 0.00000 0.00000 0.00000 -1.00219 D63 1.08886 0.00000 0.00000 0.00000 0.00000 1.08886 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.322786D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.885 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5484 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8882 -DE/DX = 0.0 ! ! R6 R(2,12) 1.6294 -DE/DX = 0.0 ! ! R7 R(2,13) 1.876 -DE/DX = 0.0 ! ! R8 R(3,4) 1.55 -DE/DX = 0.0 ! ! R9 R(3,10) 1.095 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0917 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5424 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0957 -DE/DX = 0.0 ! ! R13 R(4,9) 1.0933 -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) 1.5375 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0956 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0957 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0928 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,17) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.2696 -DE/DX = 0.0 ! ! A2 A(2,1,20) 113.8987 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.941 -DE/DX = 0.0 ! ! A4 A(5,1,20) 112.7356 -DE/DX = 0.0 ! ! A5 A(5,1,21) 110.0431 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.9514 -DE/DX = 0.0 ! ! A7 A(1,2,3) 96.32 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.9821 -DE/DX = 0.0 ! ! A9 A(1,2,13) 117.3482 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.5233 -DE/DX = 0.0 ! ! A11 A(3,2,13) 117.5899 -DE/DX = 0.0 ! ! A12 A(12,2,13) 105.8102 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.9031 -DE/DX = 0.0 ! ! A14 A(2,3,10) 108.3259 -DE/DX = 0.0 ! ! A15 A(2,3,11) 115.043 -DE/DX = 0.0 ! ! A16 A(4,3,10) 110.3969 -DE/DX = 0.0 ! ! A17 A(4,3,11) 112.3406 -DE/DX = 0.0 ! ! A18 A(10,3,11) 106.7874 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0484 -DE/DX = 0.0 ! ! A20 A(3,4,8) 109.3358 -DE/DX = 0.0 ! ! A21 A(3,4,9) 111.8596 -DE/DX = 0.0 ! ! A22 A(5,4,8) 108.8212 -DE/DX = 0.0 ! ! A23 A(5,4,9) 111.1556 -DE/DX = 0.0 ! ! A24 A(8,4,9) 106.5417 -DE/DX = 0.0 ! ! A25 A(1,5,4) 108.6608 -DE/DX = 0.0 ! ! A26 A(1,5,6) 112.0431 -DE/DX = 0.0 ! ! A27 A(1,5,7) 109.2417 -DE/DX = 0.0 ! ! A28 A(4,5,6) 111.1248 -DE/DX = 0.0 ! ! A29 A(4,5,7) 109.0462 -DE/DX = 0.0 ! ! A30 A(6,5,7) 106.6615 -DE/DX = 0.0 ! ! A31 A(2,13,14) 115.2236 -DE/DX = 0.0 ! ! A32 A(2,13,18) 107.9099 -DE/DX = 0.0 ! ! A33 A(2,13,19) 107.512 -DE/DX = 0.0 ! ! A34 A(14,13,18) 110.1084 -DE/DX = 0.0 ! ! A35 A(14,13,19) 110.0429 -DE/DX = 0.0 ! ! A36 A(18,13,19) 105.5673 -DE/DX = 0.0 ! ! A37 A(13,14,15) 111.7438 -DE/DX = 0.0 ! ! A38 A(13,14,16) 111.2694 -DE/DX = 0.0 ! ! A39 A(13,14,17) 111.7233 -DE/DX = 0.0 ! ! A40 A(15,14,16) 107.2049 -DE/DX = 0.0 ! ! A41 A(15,14,17) 107.423 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.2221 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 15.7017 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -97.7542 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 141.2852 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 138.3048 -DE/DX = 0.0 ! ! D5 D(20,1,2,12) 24.8489 -DE/DX = 0.0 ! ! D6 D(20,1,2,13) -96.1117 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -101.6949 -DE/DX = 0.0 ! ! D8 D(21,1,2,12) 144.8492 -DE/DX = 0.0 ! ! D9 D(21,1,2,13) 23.8886 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -37.556 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -160.7271 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) 81.3059 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -160.9314 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 75.8975 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) -42.0696 -DE/DX = 0.0 ! ! D16 D(21,1,5,4) 79.7689 -DE/DX = 0.0 ! ! D17 D(21,1,5,6) -43.4023 -DE/DX = 0.0 ! ! D18 D(21,1,5,7) -161.3693 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 9.474 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -107.9267 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) 132.6949 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) 123.3062 -DE/DX = 0.0 ! ! D23 D(12,2,3,10) 5.9056 -DE/DX = 0.0 ! ! D24 D(12,2,3,11) -113.4728 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) -115.9334 -DE/DX = 0.0 ! ! D26 D(13,2,3,10) 126.666 -DE/DX = 0.0 ! ! D27 D(13,2,3,11) 7.2876 -DE/DX = 0.0 ! ! D28 D(1,2,13,14) -59.1112 -DE/DX = 0.0 ! ! D29 D(1,2,13,18) 64.3676 -DE/DX = 0.0 ! ! D30 D(1,2,13,19) 177.8031 -DE/DX = 0.0 ! ! D31 D(3,2,13,14) 55.1003 -DE/DX = 0.0 ! ! D32 D(3,2,13,18) 178.5791 -DE/DX = 0.0 ! ! D33 D(3,2,13,19) -67.9854 -DE/DX = 0.0 ! ! D34 D(12,2,13,14) 177.7747 -DE/DX = 0.0 ! ! D35 D(12,2,13,18) -58.7465 -DE/DX = 0.0 ! ! D36 D(12,2,13,19) 54.689 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -33.0508 -DE/DX = 0.0 ! ! D38 D(2,3,4,8) 85.8217 -DE/DX = 0.0 ! ! D39 D(2,3,4,9) -156.4112 -DE/DX = 0.0 ! ! D40 D(10,3,4,5) 82.9013 -DE/DX = 0.0 ! ! D41 D(10,3,4,8) -158.2262 -DE/DX = 0.0 ! ! D42 D(10,3,4,9) -40.4591 -DE/DX = 0.0 ! ! D43 D(11,3,4,5) -158.0235 -DE/DX = 0.0 ! ! D44 D(11,3,4,8) -39.151 -DE/DX = 0.0 ! ! D45 D(11,3,4,9) 78.6161 -DE/DX = 0.0 ! ! D46 D(3,4,5,1) 48.1729 -DE/DX = 0.0 ! ! D47 D(3,4,5,6) 171.894 -DE/DX = 0.0 ! ! D48 D(3,4,5,7) -70.8118 -DE/DX = 0.0 ! ! D49 D(8,4,5,1) -71.0202 -DE/DX = 0.0 ! ! D50 D(8,4,5,6) 52.7009 -DE/DX = 0.0 ! ! D51 D(8,4,5,7) 169.9951 -DE/DX = 0.0 ! ! D52 D(9,4,5,1) 171.9513 -DE/DX = 0.0 ! ! D53 D(9,4,5,6) -64.3276 -DE/DX = 0.0 ! ! D54 D(9,4,5,7) 52.9666 -DE/DX = 0.0 ! ! D55 D(2,13,14,15) 61.0487 -DE/DX = 0.0 ! ! D56 D(2,13,14,16) -179.1511 -DE/DX = 0.0 ! ! D57 D(2,13,14,17) -59.3428 -DE/DX = 0.0 ! ! D58 D(18,13,14,15) -61.2588 -DE/DX = 0.0 ! ! D59 D(18,13,14,16) 58.5413 -DE/DX = 0.0 ! ! D60 D(18,13,14,17) 178.3496 -DE/DX = 0.0 ! ! D61 D(19,13,14,15) -177.2212 -DE/DX = 0.0 ! ! D62 D(19,13,14,16) -57.421 -DE/DX = 0.0 ! ! D63 D(19,13,14,17) 62.3872 -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 0.751205D+00 0.190937D+01 0.636898D+01 x 0.239275D+00 0.608177D+00 0.202866D+01 y 0.677882D+00 0.172300D+01 0.574732D+01 z -0.218021D+00 -0.554153D+00 -0.184846D+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 0.917033D+02 0.135890D+02 0.151198D+02 aniso 0.168301D+02 0.249396D+01 0.277491D+01 xx 0.939140D+02 0.139166D+02 0.154843D+02 yx -0.467728D+01 -0.693102D+00 -0.771180D+00 yy 0.886662D+02 0.131390D+02 0.146191D+02 zx -0.606064D+01 -0.898094D+00 -0.999264D+00 zy 0.533028D+01 0.789866D+00 0.878845D+00 zz 0.925298D+02 0.137115D+02 0.152561D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000026 0.00000031 0.00000256 14 1.13463152 -3.21448121 -1.03384050 6 4.52732184 -2.77886381 -0.01821617 6 4.48883451 -0.28143384 1.51178659 6 2.48383690 1.50113412 0.37272682 1 2.21060736 3.16998535 1.55991182 1 3.15132233 2.18247749 -1.46432737 1 3.98075187 -0.68925611 3.47716999 1 6.34708857 0.62010862 1.55956724 1 5.69242325 -2.56713202 -1.71520601 1 5.32428905 -4.34673133 1.05987806 9 0.99990545 -3.44140819 -4.10158332 6 -0.60534851 -6.03695491 0.22080640 6 -0.64168050 -6.28295012 3.11564059 1 -1.56909309 -4.66853364 4.00903381 1 -1.65946494 -7.97808709 3.71058399 1 1.26649346 -6.40980898 3.89612379 1 -2.54052136 -5.96952866 -0.51218520 1 0.25039447 -7.72256008 -0.62392934 1 -1.28420460 0.90313753 -1.33805167 1 -1.01302570 -0.15370295 1.79915565 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.751205D+00 0.190937D+01 0.636898D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.751205D+00 0.190937D+01 0.636898D+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 0.917033D+02 0.135890D+02 0.151198D+02 aniso 0.168301D+02 0.249396D+01 0.277491D+01 xx 0.911195D+02 0.135025D+02 0.150236D+02 yx 0.684262D+01 0.101397D+01 0.112819D+01 yy 0.988267D+02 0.146446D+02 0.162943D+02 zx 0.508469D+00 0.753473D-01 0.838352D-01 zy -0.642486D+00 -0.952066D-01 -0.105932D+00 zz 0.851638D+02 0.126200D+02 0.140416D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\C6H13F1Si1\ESSELMAN\26 -Jun-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C6H13FSi 1-ETHYL-1-FLUOROSILACYCLOPENTANE conformer A C1 29Si\\0,1\C,0.0000005915,0.0000011307,-0.0000004953\Si,0.00000091 19,0.0000010065,1.885022839\C,1.8767025673,0.0000008793,2.0928757244\C ,2.4102427602,0.2476715348,0.6588214295\C,1.4508240946,-0.407839053,-0 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NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 7 days 9 hours 13 minutes 0.6 seconds. Elapsed time: 0 days 5 hours 34 minutes 46.1 seconds. File lengths (MBytes): RWF= 224 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 26 11:21:59 2025.