Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/418830/Gau-13610.inp" -scrdir="/scratch/webmo-13362/418830/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13611. 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 6-Oct-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C7H14 cycloheptane ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 6 B9 7 A8 1 D7 0 H 6 B10 7 A9 1 D8 0 H 5 B11 6 A10 7 D9 0 H 5 B12 6 A11 7 D10 0 H 4 B13 5 A12 6 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 4 A14 5 D13 0 H 3 B16 4 A15 5 D14 0 H 2 B17 1 A16 7 D15 0 H 2 B18 1 A17 7 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.53354 B2 1.53693 B3 1.53553 B4 1.53545 B5 1.53545 B6 1.53693 B7 1.1174 B8 1.11508 B9 1.11555 B10 1.11722 B11 1.11705 B12 1.11705 B13 1.11722 B14 1.11555 B15 1.11508 B16 1.1174 B17 1.11602 B18 1.11746 B19 1.11602 B20 1.11746 A1 114.94653 A2 112.90356 A3 115.09116 A4 116.40572 A5 114.94653 A6 107.24598 A7 111.16757 A8 109.15947 A9 109.25705 A10 107.89319 A11 108.90787 A12 107.70192 A13 109.94006 A14 110.95008 A15 107.94637 A16 109.62733 A17 107.81337 A18 109.62733 A19 107.81337 D1 72.75599 D2 -87.53443 D3 38.86545 D4 -55.27936 D5 -168.46721 D6 -52.6832 D7 36.61434 D8 151.18491 D9 161.58263 D10 -83.3209 D11 160.98759 D12 -84.87148 D13 38.02217 D14 154.09663 D15 68.53885 D16 -176.60485 D17 68.53885 D18 -176.60485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 estimate D2E/DX2 ! ! R2 R(1,7) 1.5369 estimate D2E/DX2 ! ! R3 R(1,20) 1.116 estimate D2E/DX2 ! ! R4 R(1,21) 1.1175 estimate D2E/DX2 ! ! R5 R(2,3) 1.5369 estimate D2E/DX2 ! ! R6 R(2,18) 1.116 estimate D2E/DX2 ! ! R7 R(2,19) 1.1175 estimate D2E/DX2 ! ! R8 R(3,4) 1.5355 estimate D2E/DX2 ! ! R9 R(3,16) 1.1151 estimate D2E/DX2 ! ! R10 R(3,17) 1.1174 estimate D2E/DX2 ! ! R11 R(4,5) 1.5355 estimate D2E/DX2 ! ! R12 R(4,14) 1.1172 estimate D2E/DX2 ! ! R13 R(4,15) 1.1155 estimate D2E/DX2 ! ! R14 R(5,6) 1.5355 estimate D2E/DX2 ! ! R15 R(5,12) 1.117 estimate D2E/DX2 ! ! R16 R(5,13) 1.117 estimate D2E/DX2 ! ! R17 R(6,7) 1.5355 estimate D2E/DX2 ! ! R18 R(6,10) 1.1155 estimate D2E/DX2 ! ! R19 R(6,11) 1.1172 estimate D2E/DX2 ! ! R20 R(7,8) 1.1174 estimate D2E/DX2 ! ! R21 R(7,9) 1.1151 estimate D2E/DX2 ! ! A1 A(2,1,7) 114.9465 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.6273 estimate D2E/DX2 ! ! A3 A(2,1,21) 107.8134 estimate D2E/DX2 ! ! A4 A(7,1,20) 109.4898 estimate D2E/DX2 ! ! A5 A(7,1,21) 108.6488 estimate D2E/DX2 ! ! A6 A(20,1,21) 105.9133 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.9465 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.6273 estimate D2E/DX2 ! ! A9 A(1,2,19) 107.8134 estimate D2E/DX2 ! ! A10 A(3,2,18) 109.4898 estimate D2E/DX2 ! ! A11 A(3,2,19) 108.6488 estimate D2E/DX2 ! ! A12 A(18,2,19) 105.9133 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.9036 estimate D2E/DX2 ! ! A14 A(2,3,16) 111.1676 estimate D2E/DX2 ! ! A15 A(2,3,17) 107.246 estimate D2E/DX2 ! ! A16 A(4,3,16) 110.9501 estimate D2E/DX2 ! ! A17 A(4,3,17) 107.9464 estimate D2E/DX2 ! ! A18 A(16,3,17) 106.2804 estimate D2E/DX2 ! ! A19 A(3,4,5) 115.0912 estimate D2E/DX2 ! ! A20 A(3,4,14) 109.257 estimate D2E/DX2 ! ! A21 A(3,4,15) 109.1595 estimate D2E/DX2 ! ! A22 A(5,4,14) 107.7019 estimate D2E/DX2 ! ! A23 A(5,4,15) 109.9401 estimate D2E/DX2 ! ! A24 A(14,4,15) 105.2222 estimate D2E/DX2 ! ! A25 A(4,5,6) 116.4057 estimate D2E/DX2 ! ! A26 A(4,5,12) 108.9079 estimate D2E/DX2 ! ! A27 A(4,5,13) 107.8932 estimate D2E/DX2 ! ! A28 A(6,5,12) 107.8932 estimate D2E/DX2 ! ! A29 A(6,5,13) 108.9079 estimate D2E/DX2 ! ! A30 A(12,5,13) 106.3968 estimate D2E/DX2 ! ! A31 A(5,6,7) 115.0912 estimate D2E/DX2 ! ! A32 A(5,6,10) 109.9401 estimate D2E/DX2 ! ! A33 A(5,6,11) 107.7019 estimate D2E/DX2 ! ! A34 A(7,6,10) 109.1595 estimate D2E/DX2 ! ! A35 A(7,6,11) 109.257 estimate D2E/DX2 ! ! A36 A(10,6,11) 105.2222 estimate D2E/DX2 ! ! A37 A(1,7,6) 112.9036 estimate D2E/DX2 ! ! A38 A(1,7,8) 107.246 estimate D2E/DX2 ! ! A39 A(1,7,9) 111.1676 estimate D2E/DX2 ! ! A40 A(6,7,8) 107.9464 estimate D2E/DX2 ! ! A41 A(6,7,9) 110.9501 estimate D2E/DX2 ! ! A42 A(8,7,9) 106.2804 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -55.2794 estimate D2E/DX2 ! ! D2 D(7,1,2,18) 68.5389 estimate D2E/DX2 ! ! D3 D(7,1,2,19) -176.6048 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 68.5389 estimate D2E/DX2 ! ! D5 D(20,1,2,18) -167.6429 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -52.7866 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -176.6048 estimate D2E/DX2 ! ! D8 D(21,1,2,18) -52.7866 estimate D2E/DX2 ! ! D9 D(21,1,2,19) 62.0697 estimate D2E/DX2 ! ! D10 D(2,1,7,6) 72.756 estimate D2E/DX2 ! ! D11 D(2,1,7,8) -168.4672 estimate D2E/DX2 ! ! D12 D(2,1,7,9) -52.6832 estimate D2E/DX2 ! ! D13 D(20,1,7,6) -51.135 estimate D2E/DX2 ! ! D14 D(20,1,7,8) 67.6418 estimate D2E/DX2 ! ! D15 D(20,1,7,9) -176.5742 estimate D2E/DX2 ! ! D16 D(21,1,7,6) -166.3747 estimate D2E/DX2 ! ! D17 D(21,1,7,8) -47.5979 estimate D2E/DX2 ! ! D18 D(21,1,7,9) 68.1861 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 72.756 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -52.6832 estimate D2E/DX2 ! ! D21 D(1,2,3,17) -168.4672 estimate D2E/DX2 ! ! D22 D(18,2,3,4) -51.135 estimate D2E/DX2 ! ! D23 D(18,2,3,16) -176.5742 estimate D2E/DX2 ! ! D24 D(18,2,3,17) 67.6418 estimate D2E/DX2 ! ! D25 D(19,2,3,4) -166.3747 estimate D2E/DX2 ! ! D26 D(19,2,3,16) 68.1861 estimate D2E/DX2 ! ! D27 D(19,2,3,17) -47.5979 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -87.5344 estimate D2E/DX2 ! ! D29 D(2,3,4,14) 151.1849 estimate D2E/DX2 ! ! D30 D(2,3,4,15) 36.6143 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 38.0222 estimate D2E/DX2 ! ! D32 D(16,3,4,14) -83.2585 estimate D2E/DX2 ! ! D33 D(16,3,4,15) 162.1709 estimate D2E/DX2 ! ! D34 D(17,3,4,5) 154.0966 estimate D2E/DX2 ! ! D35 D(17,3,4,14) 32.816 estimate D2E/DX2 ! ! D36 D(17,3,4,15) -81.7546 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 38.8654 estimate D2E/DX2 ! ! D38 D(3,4,5,12) -83.3209 estimate D2E/DX2 ! ! D39 D(3,4,5,13) 161.5826 estimate D2E/DX2 ! ! D40 D(14,4,5,6) 160.9876 estimate D2E/DX2 ! ! D41 D(14,4,5,12) 38.8012 estimate D2E/DX2 ! ! D42 D(14,4,5,13) -76.2952 estimate D2E/DX2 ! ! D43 D(15,4,5,6) -84.8715 estimate D2E/DX2 ! ! D44 D(15,4,5,12) 152.9422 estimate D2E/DX2 ! ! D45 D(15,4,5,13) 37.8457 estimate D2E/DX2 ! ! D46 D(4,5,6,7) 38.8654 estimate D2E/DX2 ! ! D47 D(4,5,6,10) -84.8715 estimate D2E/DX2 ! ! D48 D(4,5,6,11) 160.9876 estimate D2E/DX2 ! ! D49 D(12,5,6,7) 161.5826 estimate D2E/DX2 ! ! D50 D(12,5,6,10) 37.8457 estimate D2E/DX2 ! ! D51 D(12,5,6,11) -76.2952 estimate D2E/DX2 ! ! D52 D(13,5,6,7) -83.3209 estimate D2E/DX2 ! ! D53 D(13,5,6,10) 152.9422 estimate D2E/DX2 ! ! D54 D(13,5,6,11) 38.8012 estimate D2E/DX2 ! ! D55 D(5,6,7,1) -87.5344 estimate D2E/DX2 ! ! D56 D(5,6,7,8) 154.0966 estimate D2E/DX2 ! ! D57 D(5,6,7,9) 38.0222 estimate D2E/DX2 ! ! D58 D(10,6,7,1) 36.6143 estimate D2E/DX2 ! ! D59 D(10,6,7,8) -81.7546 estimate D2E/DX2 ! ! D60 D(10,6,7,9) 162.1709 estimate D2E/DX2 ! ! D61 D(11,6,7,1) 151.1849 estimate D2E/DX2 ! ! D62 D(11,6,7,8) 32.816 estimate D2E/DX2 ! ! D63 D(11,6,7,9) -83.2585 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 126 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 6 0 0.000000 0.000000 1.533542 3 6 0 1.393538 0.000000 2.181777 4 6 0 2.112236 1.350893 2.053640 5 6 0 2.929557 1.534120 0.766771 6 6 0 2.313430 0.966693 -0.520098 7 6 0 0.793725 1.145403 -0.648235 8 1 0 0.538255 1.151328 -1.736020 9 1 0 0.473374 2.135045 -0.246498 10 1 0 2.564188 -0.116005 -0.616688 11 1 0 2.817017 1.462750 -1.385264 12 1 0 3.932346 1.061635 0.904494 13 1 0 3.112368 2.627467 0.629048 14 1 0 2.806795 1.482269 2.918807 15 1 0 1.365150 2.173679 2.150230 16 1 0 2.024499 -0.826985 1.780041 17 1 0 1.252899 -0.213356 3.269562 18 1 0 -0.585040 0.873322 1.908413 19 1 0 -0.553116 -0.908805 1.875394 20 1 0 0.384593 -0.978291 -0.374871 21 1 0 -1.062024 0.063006 -0.341852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533542 0.000000 3 C 2.588841 1.536931 0.000000 4 C 3.240971 2.560655 1.535532 0.000000 5 C 3.394667 3.394667 2.591355 1.535454 0.000000 6 C 2.560655 3.240971 3.013441 2.610023 1.535454 7 C 1.536931 2.588841 3.111381 3.013441 2.591355 8 H 2.151521 3.507893 4.172074 4.108377 3.482645 9 H 2.200742 2.819760 3.361791 2.931109 2.724089 10 H 2.639852 3.348433 3.035669 3.080049 2.184117 11 H 3.463261 4.312152 4.109710 3.512164 2.156158 12 H 4.172352 4.121422 3.033821 2.171868 1.117048 13 H 4.121422 4.172352 3.502703 2.158557 1.117048 14 H 4.312152 3.463261 2.176610 1.117222 2.156158 15 H 3.348433 2.639852 2.174093 1.115546 2.184117 16 H 2.819760 2.200742 1.115083 2.196750 2.724089 17 H 3.507893 2.151521 1.117397 2.159584 3.482645 18 H 2.178762 1.116016 2.179952 2.743076 3.753984 19 H 2.156146 1.117464 2.170083 3.498873 4.396128 20 H 1.116016 2.178762 2.917442 3.782527 3.753984 21 H 1.117464 2.156146 3.521712 4.180067 4.396128 6 7 8 9 10 6 C 0.000000 7 C 1.535532 0.000000 8 H 2.159584 1.117397 0.000000 9 H 2.196750 1.115083 1.786220 0.000000 10 H 1.115546 2.174093 2.638833 3.094474 0.000000 11 H 1.117222 2.176610 2.326536 2.690991 1.774007 12 H 2.158557 3.502703 4.301187 3.800195 2.360654 13 H 2.171868 3.033821 3.794547 2.823712 3.062515 14 H 3.512164 4.109710 5.188758 3.986242 3.887552 15 H 3.080049 3.035669 4.102669 2.557550 3.786315 16 H 2.931109 3.361791 4.299457 3.909792 2.557550 17 H 4.108377 4.172074 5.237264 4.299457 4.102669 18 H 3.782527 2.917442 3.823738 2.712163 4.156025 19 H 4.180067 3.521712 4.298552 3.849823 4.068979 20 H 2.743076 2.179952 2.532117 3.117246 2.356405 21 H 3.498873 2.170083 2.385171 2.580676 3.641015 11 12 13 14 15 11 H 0.000000 12 H 2.578342 0.000000 13 H 2.345475 1.788872 0.000000 14 H 4.304128 2.345475 2.578342 0.000000 15 H 3.887552 3.062515 2.360654 1.774007 0.000000 16 H 3.986242 2.823712 3.800195 2.690991 3.094474 17 H 5.188758 3.794547 4.301188 2.326536 2.638833 18 H 4.771764 4.631425 4.287730 3.591136 2.356405 19 H 5.254899 4.994462 5.243507 4.253816 3.641015 20 H 3.591136 4.287730 4.631425 4.771764 4.156025 21 H 4.253816 5.243507 4.994462 5.254899 4.068979 16 17 18 19 20 16 H 0.000000 17 H 1.786220 0.000000 18 H 3.117246 2.532117 0.000000 19 H 2.580676 2.385171 1.782719 0.000000 20 H 2.712163 3.823738 3.095488 2.438815 0.000000 21 H 3.849823 4.298552 2.438815 2.473779 1.782719 21 21 H 0.000000 Stoichiometry C7H14 Framework group C2[C2(C),X(C6H14)] Deg. of freedom 29 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127410 -0.756112 -1.538543 2 6 0 -0.127410 0.756112 -1.538543 3 6 0 -0.872612 1.287913 -0.304032 4 6 0 -0.000000 1.305011 0.959342 5 6 0 -0.000000 0.000000 1.768394 6 6 0 0.000000 -1.305011 0.959342 7 6 0 0.872612 -1.287913 -0.304032 8 1 0 1.175407 -2.340011 -0.527600 9 1 0 1.816925 -0.721390 -0.128721 10 1 0 -1.044471 -1.578963 0.679210 11 1 0 0.346728 -2.123949 1.635587 12 1 0 -0.894368 -0.011043 2.437557 13 1 0 0.894368 0.011043 2.437557 14 1 0 -0.346728 2.123949 1.635587 15 1 0 1.044471 1.578963 0.679210 16 1 0 -1.816925 0.721390 -0.128721 17 1 0 -1.175407 2.340011 -0.527600 18 1 0 0.840838 1.299424 -1.651677 19 1 0 -0.725087 1.002070 -2.450142 20 1 0 -0.840838 -1.299424 -1.651677 21 1 0 0.725087 -1.002070 -2.450142 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1453102 2.8393493 1.7250929 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 68 symmetry adapted basis functions of A symmetry. There are 65 symmetry adapted basis functions of B symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.1768853327 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 133 RedAO= T EigKep= 3.53D-03 NBF= 68 65 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 68 65 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=59585556. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.179989224 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0112 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17730 -10.17728 -10.17706 -10.17687 -10.17639 Alpha occ. eigenvalues -- -10.17615 -10.17606 -0.81500 -0.74987 -0.74833 Alpha occ. eigenvalues -- -0.63596 -0.63493 -0.55209 -0.53309 -0.46937 Alpha occ. eigenvalues -- -0.44430 -0.43985 -0.41961 -0.39232 -0.39082 Alpha occ. eigenvalues -- -0.36811 -0.36637 -0.32235 -0.31840 -0.31334 Alpha occ. eigenvalues -- -0.30407 -0.29515 -0.29387 Alpha virt. eigenvalues -- 0.07655 0.09992 0.11463 0.13233 0.13270 Alpha virt. eigenvalues -- 0.13927 0.16096 0.17248 0.17855 0.17936 Alpha virt. eigenvalues -- 0.18562 0.18696 0.20896 0.21513 0.23046 Alpha virt. eigenvalues -- 0.23954 0.25728 0.26552 0.29276 0.31306 Alpha virt. eigenvalues -- 0.34124 0.51485 0.52950 0.53307 0.53848 Alpha virt. eigenvalues -- 0.55289 0.57413 0.59798 0.62748 0.63871 Alpha virt. eigenvalues -- 0.65414 0.66747 0.68496 0.73119 0.74903 Alpha virt. eigenvalues -- 0.75160 0.77108 0.78169 0.83702 0.84316 Alpha virt. eigenvalues -- 0.84430 0.85437 0.85572 0.87980 0.89850 Alpha virt. eigenvalues -- 0.91486 0.92531 0.92770 0.94546 0.95338 Alpha virt. eigenvalues -- 0.96549 0.96944 0.99978 1.02021 1.05674 Alpha virt. eigenvalues -- 1.09616 1.17484 1.21575 1.35223 1.42142 Alpha virt. eigenvalues -- 1.50819 1.53596 1.56598 1.60165 1.63105 Alpha virt. eigenvalues -- 1.71102 1.71254 1.74862 1.83434 1.84486 Alpha virt. eigenvalues -- 1.88390 1.88523 1.90637 1.91653 1.95248 Alpha virt. eigenvalues -- 1.98972 2.03120 2.04812 2.08398 2.09387 Alpha virt. eigenvalues -- 2.20175 2.20474 2.23951 2.27843 2.29486 Alpha virt. eigenvalues -- 2.36041 2.37709 2.38387 2.38951 2.43363 Alpha virt. eigenvalues -- 2.44343 2.56832 2.61132 2.65105 2.66656 Alpha virt. eigenvalues -- 2.72825 2.74277 2.77573 4.08739 4.20840 Alpha virt. eigenvalues -- 4.25910 4.44967 4.49113 4.56507 4.63128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994312 0.382535 -0.046873 -0.001511 -0.000247 -0.041190 2 C 0.382535 4.994312 0.379116 -0.041190 -0.000247 -0.001511 3 C -0.046873 0.379116 5.014234 0.368912 -0.044591 0.001132 4 C -0.001511 -0.041190 0.368912 5.021266 0.372086 -0.052329 5 C -0.000247 -0.000247 -0.044591 0.372086 5.002339 0.372086 6 C -0.041190 -0.001511 0.001132 -0.052329 0.372086 5.021266 7 C 0.379116 -0.046873 -0.007698 0.001132 -0.044591 0.368912 8 H -0.034553 0.004963 0.000003 -0.000081 0.005025 -0.034769 9 H -0.038580 -0.004839 -0.000409 -0.000655 -0.005970 -0.042754 10 H -0.008476 -0.000560 0.002192 -0.002634 -0.037424 0.373856 11 H 0.004403 -0.000010 -0.000129 0.005158 -0.034089 0.366731 12 H -0.000165 -0.000148 -0.002697 -0.037432 0.369778 -0.037101 13 H -0.000148 -0.000165 0.005117 -0.037101 0.369778 -0.037432 14 H -0.000010 0.004403 -0.034046 0.366731 -0.034089 0.005158 15 H -0.000560 -0.008476 -0.045055 0.373856 -0.037424 -0.002634 16 H -0.004839 -0.038580 0.370857 -0.042754 -0.005970 -0.000655 17 H 0.004963 -0.034553 0.365590 -0.034769 0.005025 -0.000081 18 H -0.038705 0.371499 -0.041188 -0.008984 0.000132 -0.000265 19 H -0.034852 0.363160 -0.035558 0.005194 -0.000164 -0.000204 20 H 0.371499 -0.038705 -0.004867 -0.000265 0.000132 -0.008984 21 H 0.363160 -0.034852 0.005343 -0.000204 -0.000164 0.005194 7 8 9 10 11 12 1 C 0.379116 -0.034553 -0.038580 -0.008476 0.004403 -0.000165 2 C -0.046873 0.004963 -0.004839 -0.000560 -0.000010 -0.000148 3 C -0.007698 0.000003 -0.000409 0.002192 -0.000129 -0.002697 4 C 0.001132 -0.000081 -0.000655 -0.002634 0.005158 -0.037432 5 C -0.044591 0.005025 -0.005970 -0.037424 -0.034089 0.369778 6 C 0.368912 -0.034769 -0.042754 0.373856 0.366731 -0.037101 7 C 5.014234 0.365590 0.370857 -0.045055 -0.034046 0.005117 8 H 0.365590 0.621269 -0.036004 0.000317 -0.008201 -0.000176 9 H 0.370857 -0.036004 0.612955 0.005263 0.000608 0.000093 10 H -0.045055 0.000317 0.005263 0.615918 -0.037265 -0.007928 11 H -0.034046 -0.008201 0.000608 -0.037265 0.618861 0.000749 12 H 0.005117 -0.000176 0.000093 -0.007928 0.000749 0.620619 13 H -0.002697 -0.000129 0.002574 0.005475 -0.008559 -0.035367 14 H -0.000129 -0.000001 -0.000042 -0.000044 -0.000158 -0.008559 15 H 0.002192 -0.000044 0.001491 -0.000127 -0.000044 0.005475 16 H -0.000409 -0.000025 0.000160 0.001491 -0.000042 0.002574 17 H 0.000003 0.000005 -0.000025 -0.000044 -0.000001 -0.000129 18 H -0.004867 -0.000037 0.003927 0.000055 -0.000000 0.000005 19 H 0.005343 -0.000199 0.000021 -0.000042 0.000005 0.000008 20 H -0.041188 -0.002108 0.005345 0.007593 0.000170 -0.000015 21 H -0.035558 -0.005724 -0.001587 0.000214 -0.000222 0.000004 13 14 15 16 17 18 1 C -0.000148 -0.000010 -0.000560 -0.004839 0.004963 -0.038705 2 C -0.000165 0.004403 -0.008476 -0.038580 -0.034553 0.371499 3 C 0.005117 -0.034046 -0.045055 0.370857 0.365590 -0.041188 4 C -0.037101 0.366731 0.373856 -0.042754 -0.034769 -0.008984 5 C 0.369778 -0.034089 -0.037424 -0.005970 0.005025 0.000132 6 C -0.037432 0.005158 -0.002634 -0.000655 -0.000081 -0.000265 7 C -0.002697 -0.000129 0.002192 -0.000409 0.000003 -0.004867 8 H -0.000129 -0.000001 -0.000044 -0.000025 0.000005 -0.000037 9 H 0.002574 -0.000042 0.001491 0.000160 -0.000025 0.003927 10 H 0.005475 -0.000044 -0.000127 0.001491 -0.000044 0.000055 11 H -0.008559 -0.000158 -0.000044 -0.000042 -0.000001 -0.000000 12 H -0.035367 -0.008559 0.005475 0.002574 -0.000129 0.000005 13 H 0.620619 0.000749 -0.007928 0.000093 -0.000176 -0.000015 14 H 0.000749 0.618861 -0.037265 0.000608 -0.008201 0.000170 15 H -0.007928 -0.037265 0.615918 0.005263 0.000317 0.007593 16 H 0.000093 0.000608 0.005263 0.612955 -0.036004 0.005345 17 H -0.000176 -0.008201 0.000317 -0.036004 0.621269 -0.002108 18 H -0.000015 0.000170 0.007593 0.005345 -0.002108 0.618189 19 H 0.000004 -0.000222 0.000214 -0.001587 -0.005724 -0.036337 20 H 0.000005 -0.000000 0.000055 0.003927 -0.000037 0.005568 21 H 0.000008 0.000005 -0.000042 0.000021 -0.000199 -0.005227 19 20 21 1 C -0.034852 0.371499 0.363160 2 C 0.363160 -0.038705 -0.034852 3 C -0.035558 -0.004867 0.005343 4 C 0.005194 -0.000265 -0.000204 5 C -0.000164 0.000132 -0.000164 6 C -0.000204 -0.008984 0.005194 7 C 0.005343 -0.041188 -0.035558 8 H -0.000199 -0.002108 -0.005724 9 H 0.000021 0.005345 -0.001587 10 H -0.000042 0.007593 0.000214 11 H 0.000005 0.000170 -0.000222 12 H 0.000008 -0.000015 0.000004 13 H 0.000004 0.000005 0.000008 14 H -0.000222 -0.000000 0.000005 15 H 0.000214 0.000055 -0.000042 16 H -0.001587 0.003927 0.000021 17 H -0.005724 -0.000037 -0.000199 18 H -0.036337 0.005568 -0.005227 19 H 0.626112 -0.005227 -0.002440 20 H -0.005227 0.618189 -0.036337 21 H -0.002440 -0.036337 0.626112 Mulliken charges: 1 1 C -0.249277 2 C -0.249277 3 C -0.249387 4 C -0.254426 5 C -0.251411 6 C -0.254426 7 C -0.249387 8 H 0.124881 9 H 0.127572 10 H 0.127223 11 H 0.126080 12 H 0.125295 13 H 0.125295 14 H 0.126080 15 H 0.127223 16 H 0.127572 17 H 0.124881 18 H 0.125250 19 H 0.122496 20 H 0.125250 21 H 0.122496 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001531 2 C -0.001531 3 C 0.003066 4 C -0.001124 5 C -0.000821 6 C -0.001124 7 C 0.003066 Electronic spatial extent (au): = 815.9315 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0044 Tot= 0.0044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1855 YY= -46.7954 ZZ= -47.1773 XY= 0.1562 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5339 YY= -0.0760 ZZ= -0.4579 XY= 0.1562 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.3567 XYY= -0.0000 XXY= 0.0000 XXZ= 0.2753 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.1422 XYZ= -0.4251 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.1358 YYYY= -435.4859 ZZZZ= -528.1104 XXXY= 53.8699 XXXZ= 0.0000 YYYX= 47.3502 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -101.7867 XXZZ= -113.4385 YYZZ= -160.7239 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 15.0236 N-N= 3.281768853327D+02 E-N=-1.291630447552D+03 KE= 2.721342028789D+02 Symmetry A KE= 1.532851589609D+02 Symmetry B KE= 1.188490439181D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.013588651 -0.001204253 -0.003626839 2 6 -0.008729587 -0.010483128 0.003626839 3 6 -0.002099613 -0.004016611 0.014782538 4 6 0.005174405 0.007075512 0.011010968 5 6 0.014258131 0.007466548 0.000000000 6 6 0.008762854 0.000223006 -0.011010968 7 6 -0.004497298 0.000562010 -0.014782538 8 1 0.001754979 0.001623664 0.011082593 9 1 0.002398946 -0.009212383 -0.003381595 10 1 -0.003734705 0.009805957 0.000836871 11 1 -0.004511705 -0.005613202 0.008754485 12 1 -0.009134252 0.006231123 -0.001423744 13 1 -0.000081045 -0.011056893 0.001423744 14 1 -0.007183466 -0.000511202 -0.008754485 15 1 0.005932700 -0.008654934 -0.000836871 16 1 -0.006205635 0.007218937 0.003381595 17 1 0.002334146 0.000517686 -0.011082593 18 1 0.006674823 -0.007287728 -0.002929201 19 1 0.004447140 0.009347531 -0.002809410 20 1 -0.002188250 0.009637209 0.002929201 21 1 0.010216082 -0.001668849 0.002809410 ------------------------------------------------------------------- Cartesian Forces: Max 0.014782538 RMS 0.007085438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011305654 RMS 0.003789717 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.00475 0.00610 0.00715 0.01820 Eigenvalues --- 0.01872 0.03189 0.03268 0.03516 0.04268 Eigenvalues --- 0.04284 0.04527 0.04601 0.04710 0.04784 Eigenvalues --- 0.05223 0.05517 0.05886 0.06716 0.07342 Eigenvalues --- 0.07777 0.08371 0.08411 0.08704 0.08709 Eigenvalues --- 0.08756 0.08756 0.08920 0.12362 0.12387 Eigenvalues --- 0.12532 0.12626 0.14789 0.16419 0.20856 Eigenvalues --- 0.21911 0.27321 0.27495 0.28023 0.28846 Eigenvalues --- 0.28854 0.28923 0.29038 0.31822 0.31822 Eigenvalues --- 0.31829 0.31829 0.31847 0.31847 0.31865 Eigenvalues --- 0.31865 0.31971 0.31971 0.32020 0.32020 Eigenvalues --- 0.32068 0.32068 RFO step: Lambda=-7.06237722D-03 EMin= 2.93594893D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02006325 RMS(Int)= 0.00024962 Iteration 2 RMS(Cart)= 0.00027290 RMS(Int)= 0.00017849 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017849 ClnCor: largest displacement from symmetrization is 5.70D-10 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89797 0.00207 0.00000 0.00831 0.00832 2.90630 R2 2.90438 0.00164 0.00000 0.00584 0.00589 2.91026 R3 2.10896 -0.01019 0.00000 -0.03117 -0.03117 2.07780 R4 2.11170 -0.01066 0.00000 -0.03278 -0.03278 2.07892 R5 2.90438 0.00164 0.00000 0.00584 0.00589 2.91026 R6 2.10896 -0.01019 0.00000 -0.03117 -0.03117 2.07780 R7 2.11170 -0.01066 0.00000 -0.03278 -0.03278 2.07892 R8 2.90173 0.00333 0.00000 0.01148 0.01143 2.91317 R9 2.10720 -0.01008 0.00000 -0.03077 -0.03077 2.07643 R10 2.11157 -0.01118 0.00000 -0.03437 -0.03437 2.07721 R11 2.90159 0.00493 0.00000 0.01541 0.01541 2.91700 R12 2.11124 -0.01131 0.00000 -0.03473 -0.03473 2.07651 R13 2.10808 -0.01043 0.00000 -0.03187 -0.03187 2.07621 R14 2.90159 0.00493 0.00000 0.01541 0.01541 2.91700 R15 2.11091 -0.01101 0.00000 -0.03381 -0.03381 2.07711 R16 2.11091 -0.01101 0.00000 -0.03381 -0.03381 2.07711 R17 2.90173 0.00333 0.00000 0.01148 0.01143 2.91317 R18 2.10808 -0.01043 0.00000 -0.03187 -0.03187 2.07621 R19 2.11124 -0.01131 0.00000 -0.03473 -0.03473 2.07651 R20 2.11157 -0.01118 0.00000 -0.03437 -0.03437 2.07721 R21 2.10720 -0.01008 0.00000 -0.03077 -0.03077 2.07643 A1 2.00620 0.00129 0.00000 0.02415 0.02370 2.02990 A2 1.91336 -0.00057 0.00000 -0.01198 -0.01173 1.90162 A3 1.88170 0.00050 0.00000 0.00824 0.00795 1.88965 A4 1.91096 -0.00157 0.00000 -0.02596 -0.02580 1.88516 A5 1.89628 0.00015 0.00000 0.00784 0.00756 1.90384 A6 1.84853 0.00016 0.00000 -0.00352 -0.00350 1.84504 A7 2.00620 0.00129 0.00000 0.02415 0.02370 2.02990 A8 1.91336 -0.00057 0.00000 -0.01198 -0.01173 1.90162 A9 1.88170 0.00050 0.00000 0.00824 0.00795 1.88965 A10 1.91096 -0.00157 0.00000 -0.02596 -0.02580 1.88516 A11 1.89628 0.00015 0.00000 0.00784 0.00756 1.90384 A12 1.84853 0.00016 0.00000 -0.00352 -0.00350 1.84504 A13 1.97054 0.00161 0.00000 0.01640 0.01563 1.98617 A14 1.94024 -0.00175 0.00000 -0.02071 -0.02046 1.91978 A15 1.87180 0.00064 0.00000 0.01274 0.01252 1.88432 A16 1.93644 -0.00096 0.00000 -0.01222 -0.01198 1.92447 A17 1.88402 0.00077 0.00000 0.01403 0.01384 1.89786 A18 1.85494 -0.00028 0.00000 -0.00969 -0.00964 1.84531 A19 2.00872 0.00229 0.00000 0.02183 0.02160 2.03032 A20 1.90690 0.00020 0.00000 0.00698 0.00689 1.91378 A21 1.90519 -0.00209 0.00000 -0.02274 -0.02272 1.88247 A22 1.87975 -0.00037 0.00000 0.00294 0.00271 1.88246 A23 1.91882 -0.00049 0.00000 -0.00753 -0.00735 1.91147 A24 1.83647 0.00033 0.00000 -0.00301 -0.00300 1.83347 A25 2.03166 -0.00184 0.00000 0.00690 0.00657 2.03823 A26 1.90080 0.00074 0.00000 0.00104 0.00121 1.90201 A27 1.88309 0.00079 0.00000 0.00289 0.00284 1.88594 A28 1.88309 0.00079 0.00000 0.00289 0.00284 1.88594 A29 1.90080 0.00074 0.00000 0.00104 0.00121 1.90201 A30 1.85697 -0.00121 0.00000 -0.01718 -0.01721 1.83976 A31 2.00872 0.00229 0.00000 0.02183 0.02160 2.03032 A32 1.91882 -0.00049 0.00000 -0.00753 -0.00735 1.91147 A33 1.87975 -0.00037 0.00000 0.00294 0.00271 1.88246 A34 1.90519 -0.00209 0.00000 -0.02274 -0.02272 1.88247 A35 1.90690 0.00020 0.00000 0.00698 0.00689 1.91378 A36 1.83647 0.00033 0.00000 -0.00301 -0.00300 1.83347 A37 1.97054 0.00161 0.00000 0.01640 0.01563 1.98617 A38 1.87180 0.00064 0.00000 0.01274 0.01252 1.88432 A39 1.94024 -0.00175 0.00000 -0.02071 -0.02046 1.91978 A40 1.88402 0.00077 0.00000 0.01403 0.01384 1.89786 A41 1.93644 -0.00096 0.00000 -0.01222 -0.01198 1.92447 A42 1.85494 -0.00028 0.00000 -0.00969 -0.00964 1.84531 D1 -0.96481 0.00184 0.00000 0.03398 0.03427 -0.93053 D2 1.19623 0.00026 0.00000 0.00780 0.00793 1.20416 D3 -3.08234 0.00043 0.00000 0.00189 0.00197 -3.08037 D4 1.19623 0.00026 0.00000 0.00780 0.00793 1.20416 D5 -2.92592 -0.00132 0.00000 -0.01837 -0.01842 -2.94434 D6 -0.92130 -0.00115 0.00000 -0.02429 -0.02438 -0.94568 D7 -3.08234 0.00043 0.00000 0.00189 0.00197 -3.08037 D8 -0.92130 -0.00115 0.00000 -0.02429 -0.02438 -0.94568 D9 1.08332 -0.00099 0.00000 -0.03021 -0.03034 1.05298 D10 1.26983 -0.00261 0.00000 -0.04663 -0.04688 1.22295 D11 -2.94031 -0.00030 0.00000 -0.01139 -0.01149 -2.95180 D12 -0.91950 -0.00119 0.00000 -0.02661 -0.02672 -0.94621 D13 -0.89247 -0.00156 0.00000 -0.02784 -0.02788 -0.92036 D14 1.18057 0.00076 0.00000 0.00740 0.00750 1.18808 D15 -3.08180 -0.00014 0.00000 -0.00782 -0.00772 -3.08952 D16 -2.90379 -0.00098 0.00000 -0.01395 -0.01400 -2.91779 D17 -0.83074 0.00133 0.00000 0.02129 0.02139 -0.80935 D18 1.19007 0.00043 0.00000 0.00607 0.00616 1.19623 D19 1.26983 -0.00261 0.00000 -0.04663 -0.04688 1.22295 D20 -0.91950 -0.00119 0.00000 -0.02661 -0.02672 -0.94621 D21 -2.94031 -0.00030 0.00000 -0.01139 -0.01149 -2.95180 D22 -0.89247 -0.00156 0.00000 -0.02784 -0.02788 -0.92036 D23 -3.08180 -0.00014 0.00000 -0.00782 -0.00772 -3.08952 D24 1.18057 0.00076 0.00000 0.00740 0.00750 1.18808 D25 -2.90379 -0.00098 0.00000 -0.01395 -0.01400 -2.91779 D26 1.19007 0.00043 0.00000 0.00607 0.00616 1.19623 D27 -0.83074 0.00133 0.00000 0.02129 0.02139 -0.80935 D28 -1.52776 0.00240 0.00000 0.04692 0.04716 -1.48060 D29 2.63867 0.00113 0.00000 0.02264 0.02267 2.66134 D30 0.63904 0.00176 0.00000 0.03479 0.03482 0.67386 D31 0.66361 0.00055 0.00000 0.02231 0.02243 0.68604 D32 -1.45313 -0.00071 0.00000 -0.00196 -0.00207 -1.45521 D33 2.83042 -0.00008 0.00000 0.01019 0.01009 2.84050 D34 2.68949 0.00014 0.00000 0.01217 0.01226 2.70175 D35 0.57275 -0.00112 0.00000 -0.01211 -0.01224 0.56051 D36 -1.42689 -0.00049 0.00000 0.00004 -0.00008 -1.42697 D37 0.67833 -0.00106 0.00000 -0.01226 -0.01254 0.66579 D38 -1.45422 -0.00137 0.00000 -0.02188 -0.02207 -1.47630 D39 2.82015 -0.00074 0.00000 -0.00374 -0.00396 2.81618 D40 2.80976 0.00047 0.00000 0.01362 0.01356 2.82332 D41 0.67721 0.00015 0.00000 0.00400 0.00402 0.68123 D42 -1.33160 0.00078 0.00000 0.02214 0.02213 -1.30947 D43 -1.48129 0.00041 0.00000 0.00780 0.00771 -1.47357 D44 2.66934 0.00010 0.00000 -0.00182 -0.00182 2.66752 D45 0.66053 0.00073 0.00000 0.01632 0.01629 0.67682 D46 0.67833 -0.00106 0.00000 -0.01226 -0.01254 0.66579 D47 -1.48129 0.00041 0.00000 0.00780 0.00771 -1.47357 D48 2.80976 0.00047 0.00000 0.01362 0.01356 2.82332 D49 2.82015 -0.00074 0.00000 -0.00374 -0.00396 2.81618 D50 0.66053 0.00073 0.00000 0.01632 0.01629 0.67682 D51 -1.33160 0.00078 0.00000 0.02214 0.02213 -1.30947 D52 -1.45422 -0.00137 0.00000 -0.02188 -0.02207 -1.47630 D53 2.66934 0.00010 0.00000 -0.00182 -0.00182 2.66752 D54 0.67721 0.00015 0.00000 0.00400 0.00402 0.68123 D55 -1.52776 0.00240 0.00000 0.04692 0.04716 -1.48060 D56 2.68949 0.00014 0.00000 0.01217 0.01226 2.70175 D57 0.66361 0.00055 0.00000 0.02231 0.02243 0.68604 D58 0.63904 0.00176 0.00000 0.03479 0.03482 0.67386 D59 -1.42689 -0.00049 0.00000 0.00004 -0.00008 -1.42697 D60 2.83042 -0.00008 0.00000 0.01019 0.01009 2.84050 D61 2.63867 0.00113 0.00000 0.02264 0.02267 2.66134 D62 0.57275 -0.00112 0.00000 -0.01211 -0.01224 0.56051 D63 -1.45313 -0.00071 0.00000 -0.00196 -0.00207 -1.45521 Item Value Threshold Converged? Maximum Force 0.011306 0.000450 NO RMS Force 0.003790 0.000300 NO Maximum Displacement 0.076773 0.001800 NO RMS Displacement 0.020039 0.001200 NO Predicted change in Energy=-3.731103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012245 0.005582 -0.002128 2 6 0 -0.002386 -0.013244 1.535670 3 6 0 1.382335 0.002113 2.209503 4 6 0 2.129265 1.342976 2.065775 5 6 0 2.939655 1.539408 0.766771 6 6 0 2.316622 0.985199 -0.532233 7 6 0 0.789081 1.134991 -0.675961 8 1 0 0.533832 1.140477 -1.745112 9 1 0 0.464037 2.109934 -0.287125 10 1 0 2.561318 -0.081346 -0.630779 11 1 0 2.817151 1.472342 -1.380537 12 1 0 3.931159 1.081644 0.891358 13 1 0 3.128138 2.615094 0.642184 14 1 0 2.814756 1.476916 2.914079 15 1 0 1.392003 2.151580 2.164321 16 1 0 1.998542 -0.820357 1.820667 17 1 0 1.241460 -0.210811 3.278654 18 1 0 -0.570837 0.851545 1.907090 19 1 0 -0.556796 -0.901461 1.873248 20 1 0 0.374783 -0.954213 -0.373547 21 1 0 -1.058083 0.055798 -0.339706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537945 0.000000 3 C 2.614608 1.540045 0.000000 4 C 3.263573 2.581526 1.541583 0.000000 5 C 3.414314 3.414314 2.621068 1.543609 0.000000 6 C 2.581526 3.263573 3.058834 2.629211 1.543609 7 C 1.540045 2.614608 3.156148 3.058834 2.621068 8 H 2.150390 3.518825 4.201763 4.136335 3.500955 9 H 2.176319 2.836903 3.394014 2.982841 2.750432 10 H 2.650657 3.357189 3.076389 3.080059 2.173276 11 H 3.472301 4.319840 4.136262 3.516673 2.151845 12 H 4.184096 4.133605 3.065844 2.166650 1.099158 13 H 4.133605 4.184096 3.511693 2.154679 1.099158 14 H 4.319840 3.472301 2.173316 1.098844 2.151845 15 H 3.357189 2.650657 2.149963 1.098684 2.173276 16 H 2.836903 2.176319 1.098800 2.181095 2.750432 17 H 3.518825 2.150390 1.099212 2.161835 3.500955 18 H 2.161664 1.099522 2.151249 2.749043 3.754602 19 H 2.153207 1.100118 2.165581 3.505637 4.405372 20 H 1.099522 2.161664 2.932895 3.782271 3.754602 21 H 1.100118 2.153207 3.529446 4.195516 4.405372 6 7 8 9 10 6 C 0.000000 7 C 1.541583 0.000000 8 H 2.161835 1.099212 0.000000 9 H 2.181095 1.098800 1.752269 0.000000 10 H 1.098684 2.149963 2.616351 3.052605 0.000000 11 H 1.098844 2.173316 2.335936 2.671932 1.744000 12 H 2.154679 3.511693 4.300728 3.803568 2.354976 13 H 2.166650 3.065844 3.821532 2.866397 3.035212 14 H 3.516673 4.136262 5.198449 4.021728 3.880519 15 H 3.080059 3.076389 4.128250 2.621534 3.763753 16 H 2.982841 3.394014 4.324930 3.922256 2.621534 17 H 4.136335 4.201763 5.250232 4.324930 4.128250 18 H 3.782271 2.932895 3.826532 2.732963 4.137808 19 H 4.195516 3.529446 4.295521 3.844192 4.082324 20 H 2.749043 2.151249 2.508826 3.066665 2.368332 21 H 3.505637 2.165581 2.384510 2.557165 3.633676 11 12 13 14 15 11 H 0.000000 12 H 2.560305 0.000000 13 H 2.343927 1.748827 0.000000 14 H 4.294619 2.343927 2.560305 0.000000 15 H 3.880519 3.035212 2.354976 1.744000 0.000000 16 H 4.021728 2.866397 3.803568 2.671932 3.052605 17 H 5.198449 3.821532 4.300728 2.335936 2.616351 18 H 4.761548 4.620890 4.288649 3.587110 2.368332 19 H 5.254101 5.003854 5.240269 4.255276 3.633676 20 H 3.587110 4.288649 4.620890 4.761548 4.137808 21 H 4.255276 5.240269 5.003854 5.254101 4.082324 16 17 18 19 20 16 H 0.000000 17 H 1.752269 0.000000 18 H 3.066665 2.508826 0.000000 19 H 2.557165 2.384510 1.753389 0.000000 20 H 2.732963 3.826532 3.058801 2.432840 0.000000 21 H 3.844192 4.295521 2.432840 2.462681 1.753389 21 21 H 0.000000 Stoichiometry C7H14 Framework group C2[C2(C),X(C6H14)] Deg. of freedom 29 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301830 -0.707261 -1.546784 2 6 0 0.301830 0.707261 -1.546784 3 6 0 0.000000 1.578074 -0.312960 4 6 0 0.710947 1.105777 0.970771 5 6 0 0.000000 -0.000000 1.779808 6 6 0 -0.710947 -1.105777 0.970771 7 6 0 -0.000000 -1.578074 -0.312960 8 1 0 -0.320501 -2.605478 -0.536537 9 1 0 1.085020 -1.633633 -0.148625 10 1 0 -1.718458 -0.767047 0.692763 11 1 0 -0.872410 -1.962101 1.640172 12 1 0 -0.740784 0.464584 2.445803 13 1 0 0.740784 -0.464584 2.445803 14 1 0 0.872410 1.962101 1.640172 15 1 0 1.718458 0.767047 0.692763 16 1 0 -1.085020 1.633633 -0.148625 17 1 0 0.320501 2.605478 -0.536537 18 1 0 1.393813 0.629565 -1.649182 19 1 0 -0.045624 1.230495 -2.449979 20 1 0 -1.393813 -0.629565 -1.649182 21 1 0 0.045624 -1.230495 -2.449979 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1038604 2.8258455 1.6953874 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 68 symmetry adapted basis functions of A symmetry. There are 65 symmetry adapted basis functions of B symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.5675405616 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 133 RedAO= T EigKep= 3.62D-03 NBF= 68 65 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 68 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/418830/Gau-13611.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.957682 -0.000000 -0.000000 0.287830 Ang= 33.46 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=59585556. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.183447639 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000204925 -0.000235913 0.000115203 2 6 -0.000310627 -0.000034066 -0.000115203 3 6 0.000191675 -0.000327725 0.000224207 4 6 -0.000251336 0.000521457 0.000602864 5 6 0.000367812 0.000192612 0.000000000 6 6 0.000285451 -0.000503592 -0.000602864 7 6 -0.000160197 0.000344209 -0.000224207 8 1 0.000395020 -0.000497424 0.000699458 9 1 -0.000212967 0.000808654 0.000039586 10 1 -0.000058778 -0.000423382 0.000365385 11 1 -0.000628633 0.000352184 0.000544680 12 1 -0.000413175 -0.000234033 -0.000457049 13 1 -0.000427695 -0.000206305 0.000457049 14 1 -0.000068581 -0.000717293 -0.000544680 15 1 -0.000381472 0.000192836 -0.000365385 16 1 0.000543364 -0.000635635 -0.000039586 17 1 -0.000183858 0.000608003 -0.000699458 18 1 -0.000241345 0.000614088 0.000222423 19 1 0.000670455 0.000414459 -0.000563241 20 1 0.000367279 -0.000548141 -0.000222423 21 1 0.000722535 0.000315007 0.000563241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808654 RMS 0.000424393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882467 RMS 0.000307341 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.46D-03 DEPred=-3.73D-03 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D-01 6.7142D-01 Trust test= 9.27D-01 RLast= 2.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00462 0.00591 0.00692 0.01784 Eigenvalues --- 0.01827 0.03101 0.03174 0.03384 0.04066 Eigenvalues --- 0.04424 0.04597 0.04612 0.04720 0.04747 Eigenvalues --- 0.05211 0.05481 0.05885 0.06859 0.07372 Eigenvalues --- 0.07926 0.08530 0.08535 0.08933 0.08937 Eigenvalues --- 0.08960 0.08962 0.09022 0.12480 0.12510 Eigenvalues --- 0.12673 0.12742 0.14953 0.16564 0.20911 Eigenvalues --- 0.21919 0.27434 0.27533 0.27954 0.28846 Eigenvalues --- 0.28909 0.28924 0.29072 0.29992 0.31822 Eigenvalues --- 0.31826 0.31829 0.31843 0.31847 0.31864 Eigenvalues --- 0.31865 0.31971 0.31995 0.32020 0.32037 Eigenvalues --- 0.32068 0.33031 RFO step: Lambda=-9.56060258D-05 EMin= 2.93585645D-03 Quartic linear search produced a step of -0.02253. Iteration 1 RMS(Cart)= 0.00501872 RMS(Int)= 0.00001979 Iteration 2 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000570 ClnCor: largest displacement from symmetrization is 3.21D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90630 -0.00088 -0.00019 -0.00280 -0.00299 2.90331 R2 2.91026 -0.00048 -0.00013 -0.00141 -0.00155 2.90872 R3 2.07780 0.00068 0.00070 0.00091 0.00161 2.07940 R4 2.07892 -0.00085 0.00074 -0.00384 -0.00310 2.07582 R5 2.91026 -0.00048 -0.00013 -0.00141 -0.00155 2.90872 R6 2.07780 0.00068 0.00070 0.00091 0.00161 2.07940 R7 2.07892 -0.00085 0.00074 -0.00384 -0.00310 2.07582 R8 2.91317 -0.00065 -0.00026 -0.00183 -0.00209 2.91108 R9 2.07643 0.00079 0.00069 0.00124 0.00194 2.07837 R10 2.07721 -0.00077 0.00077 -0.00368 -0.00291 2.07430 R11 2.91700 -0.00046 -0.00035 -0.00081 -0.00115 2.91585 R12 2.07651 -0.00055 0.00078 -0.00301 -0.00223 2.07429 R13 2.07621 0.00037 0.00072 -0.00009 0.00063 2.07684 R14 2.91700 -0.00046 -0.00035 -0.00081 -0.00115 2.91585 R15 2.07711 -0.00033 0.00076 -0.00229 -0.00153 2.07558 R16 2.07711 -0.00033 0.00076 -0.00229 -0.00153 2.07558 R17 2.91317 -0.00065 -0.00026 -0.00183 -0.00209 2.91108 R18 2.07621 0.00037 0.00072 -0.00009 0.00063 2.07684 R19 2.07651 -0.00055 0.00078 -0.00301 -0.00223 2.07429 R20 2.07721 -0.00077 0.00077 -0.00368 -0.00291 2.07430 R21 2.07643 0.00079 0.00069 0.00124 0.00194 2.07837 A1 2.02990 0.00002 -0.00053 0.00098 0.00045 2.03035 A2 1.90162 0.00003 0.00026 0.00113 0.00139 1.90302 A3 1.88965 -0.00015 -0.00018 -0.00313 -0.00330 1.88635 A4 1.88516 0.00007 0.00058 0.00009 0.00067 1.88583 A5 1.90384 -0.00010 -0.00017 -0.00160 -0.00177 1.90206 A6 1.84504 0.00016 0.00008 0.00278 0.00286 1.84790 A7 2.02990 0.00002 -0.00053 0.00098 0.00045 2.03035 A8 1.90162 0.00003 0.00026 0.00113 0.00139 1.90302 A9 1.88965 -0.00015 -0.00018 -0.00313 -0.00330 1.88635 A10 1.88516 0.00007 0.00058 0.00009 0.00067 1.88583 A11 1.90384 -0.00010 -0.00017 -0.00160 -0.00177 1.90206 A12 1.84504 0.00016 0.00008 0.00278 0.00286 1.84790 A13 1.98617 -0.00023 -0.00035 -0.00252 -0.00286 1.98331 A14 1.91978 0.00023 0.00046 0.00451 0.00496 1.92474 A15 1.88432 -0.00005 -0.00028 -0.00333 -0.00363 1.88068 A16 1.92447 0.00009 0.00027 0.00344 0.00370 1.92817 A17 1.89786 -0.00007 -0.00031 -0.00366 -0.00399 1.89388 A18 1.84531 0.00005 0.00022 0.00157 0.00180 1.84711 A19 2.03032 -0.00006 -0.00049 0.00131 0.00083 2.03115 A20 1.91378 -0.00033 -0.00016 -0.00358 -0.00374 1.91005 A21 1.88247 0.00020 0.00051 -0.00015 0.00036 1.88283 A22 1.88246 0.00011 -0.00006 -0.00132 -0.00138 1.88108 A23 1.91147 -0.00017 0.00017 -0.00119 -0.00103 1.91044 A24 1.83347 0.00029 0.00007 0.00543 0.00550 1.83897 A25 2.03823 -0.00004 -0.00015 0.00131 0.00118 2.03941 A26 1.90201 0.00029 -0.00003 0.00225 0.00222 1.90424 A27 1.88594 -0.00035 -0.00006 -0.00410 -0.00417 1.88177 A28 1.88594 -0.00035 -0.00006 -0.00410 -0.00417 1.88177 A29 1.90201 0.00029 -0.00003 0.00225 0.00222 1.90424 A30 1.83976 0.00018 0.00039 0.00262 0.00301 1.84278 A31 2.03032 -0.00006 -0.00049 0.00131 0.00083 2.03115 A32 1.91147 -0.00017 0.00017 -0.00119 -0.00103 1.91044 A33 1.88246 0.00011 -0.00006 -0.00132 -0.00138 1.88108 A34 1.88247 0.00020 0.00051 -0.00015 0.00036 1.88283 A35 1.91378 -0.00033 -0.00016 -0.00358 -0.00374 1.91005 A36 1.83347 0.00029 0.00007 0.00543 0.00550 1.83897 A37 1.98617 -0.00023 -0.00035 -0.00252 -0.00286 1.98331 A38 1.88432 -0.00005 -0.00028 -0.00333 -0.00363 1.88068 A39 1.91978 0.00023 0.00046 0.00451 0.00496 1.92474 A40 1.89786 -0.00007 -0.00031 -0.00366 -0.00399 1.89388 A41 1.92447 0.00009 0.00027 0.00344 0.00370 1.92817 A42 1.84531 0.00005 0.00022 0.00157 0.00180 1.84711 D1 -0.93053 -0.00033 -0.00077 -0.00676 -0.00754 -0.93807 D2 1.20416 -0.00020 -0.00018 -0.00502 -0.00520 1.19895 D3 -3.08037 -0.00008 -0.00004 -0.00281 -0.00286 -3.08323 D4 1.20416 -0.00020 -0.00018 -0.00502 -0.00520 1.19895 D5 -2.94434 -0.00007 0.00041 -0.00329 -0.00287 -2.94721 D6 -0.94568 0.00005 0.00055 -0.00108 -0.00052 -0.94621 D7 -3.08037 -0.00008 -0.00004 -0.00281 -0.00286 -3.08323 D8 -0.94568 0.00005 0.00055 -0.00108 -0.00052 -0.94621 D9 1.05298 0.00016 0.00068 0.00114 0.00182 1.05480 D10 1.22295 0.00021 0.00106 0.00160 0.00266 1.22561 D11 -2.95180 -0.00006 0.00026 -0.00700 -0.00673 -2.95853 D12 -0.94621 0.00009 0.00060 -0.00459 -0.00399 -0.95020 D13 -0.92036 0.00011 0.00063 -0.00066 -0.00003 -0.92039 D14 1.18808 -0.00017 -0.00017 -0.00926 -0.00942 1.17865 D15 -3.08952 -0.00001 0.00017 -0.00685 -0.00668 -3.09621 D16 -2.91779 -0.00006 0.00032 -0.00315 -0.00284 -2.92062 D17 -0.80935 -0.00034 -0.00048 -0.01175 -0.01223 -0.82158 D18 1.19623 -0.00018 -0.00014 -0.00935 -0.00949 1.18674 D19 1.22295 0.00021 0.00106 0.00160 0.00266 1.22561 D20 -0.94621 0.00009 0.00060 -0.00459 -0.00399 -0.95020 D21 -2.95180 -0.00006 0.00026 -0.00700 -0.00673 -2.95853 D22 -0.92036 0.00011 0.00063 -0.00066 -0.00003 -0.92039 D23 -3.08952 -0.00001 0.00017 -0.00685 -0.00668 -3.09621 D24 1.18808 -0.00017 -0.00017 -0.00926 -0.00942 1.17865 D25 -2.91779 -0.00006 0.00032 -0.00315 -0.00284 -2.92062 D26 1.19623 -0.00018 -0.00014 -0.00935 -0.00949 1.18674 D27 -0.80935 -0.00034 -0.00048 -0.01175 -0.01223 -0.82158 D28 -1.48060 -0.00011 -0.00106 0.00338 0.00232 -1.47828 D29 2.66134 0.00006 -0.00051 0.00710 0.00660 2.66794 D30 0.67386 -0.00021 -0.00078 0.00262 0.00184 0.67570 D31 0.68604 0.00009 -0.00051 0.01016 0.00965 0.69569 D32 -1.45521 0.00026 0.00005 0.01388 0.01393 -1.44128 D33 2.84050 -0.00002 -0.00023 0.00940 0.00917 2.84968 D34 2.70175 0.00016 -0.00028 0.01186 0.01157 2.71333 D35 0.56051 0.00032 0.00028 0.01558 0.01585 0.57636 D36 -1.42697 0.00005 0.00000 0.01110 0.01109 -1.41587 D37 0.66579 0.00012 0.00028 -0.00022 0.00007 0.66587 D38 -1.47630 0.00038 0.00050 0.00246 0.00296 -1.47333 D39 2.81618 0.00020 0.00009 0.00038 0.00047 2.81666 D40 2.82332 -0.00027 -0.00031 -0.00510 -0.00540 2.81792 D41 0.68123 -0.00001 -0.00009 -0.00242 -0.00251 0.67872 D42 -1.30947 -0.00019 -0.00050 -0.00450 -0.00500 -1.31447 D43 -1.47357 0.00004 -0.00017 -0.00001 -0.00018 -1.47376 D44 2.66752 0.00030 0.00004 0.00267 0.00271 2.67023 D45 0.67682 0.00012 -0.00037 0.00058 0.00022 0.67704 D46 0.66579 0.00012 0.00028 -0.00022 0.00007 0.66587 D47 -1.47357 0.00004 -0.00017 -0.00001 -0.00018 -1.47376 D48 2.82332 -0.00027 -0.00031 -0.00510 -0.00540 2.81792 D49 2.81618 0.00020 0.00009 0.00038 0.00047 2.81666 D50 0.67682 0.00012 -0.00037 0.00058 0.00022 0.67704 D51 -1.30947 -0.00019 -0.00050 -0.00450 -0.00500 -1.31447 D52 -1.47630 0.00038 0.00050 0.00246 0.00296 -1.47333 D53 2.66752 0.00030 0.00004 0.00267 0.00271 2.67023 D54 0.68123 -0.00001 -0.00009 -0.00242 -0.00251 0.67872 D55 -1.48060 -0.00011 -0.00106 0.00338 0.00232 -1.47828 D56 2.70175 0.00016 -0.00028 0.01186 0.01157 2.71333 D57 0.68604 0.00009 -0.00051 0.01016 0.00965 0.69569 D58 0.67386 -0.00021 -0.00078 0.00262 0.00184 0.67570 D59 -1.42697 0.00005 0.00000 0.01110 0.01109 -1.41587 D60 2.84050 -0.00002 -0.00023 0.00940 0.00917 2.84968 D61 2.66134 0.00006 -0.00051 0.00710 0.00660 2.66794 D62 0.56051 0.00032 0.00028 0.01558 0.01585 0.57636 D63 -1.45521 0.00026 0.00005 0.01388 0.01393 -1.44128 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.017636 0.001800 NO RMS Displacement 0.005019 0.001200 NO Predicted change in Energy=-4.979786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008893 0.005778 -0.001356 2 6 0 -0.000316 -0.010600 1.534898 3 6 0 1.382886 0.000603 2.210064 4 6 0 2.129558 1.340313 2.066117 5 6 0 2.937821 1.538447 0.766771 6 6 0 2.314600 0.986957 -0.532575 7 6 0 0.788153 1.136304 -0.676522 8 1 0 0.536713 1.131216 -1.744997 9 1 0 0.459660 2.114378 -0.295632 10 1 0 2.560161 -0.079607 -0.632464 11 1 0 2.811231 1.480185 -1.378123 12 1 0 3.928250 1.078843 0.885893 13 1 0 3.124179 2.614299 0.647650 14 1 0 2.817830 1.467583 2.911666 15 1 0 1.392773 2.149638 2.166007 16 1 0 1.999701 -0.826486 1.829174 17 1 0 1.235489 -0.203168 3.278539 18 1 0 -0.567985 0.855831 1.906207 19 1 0 -0.553996 -0.898384 1.869452 20 1 0 0.379930 -0.954309 -0.372665 21 1 0 -1.053959 0.056347 -0.335910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536365 0.000000 3 C 2.612939 1.539227 0.000000 4 C 3.260123 2.577504 1.540476 0.000000 5 C 3.409137 3.409137 2.620283 1.542999 0.000000 6 C 2.577504 3.260123 3.059911 2.629125 1.542999 7 C 1.539227 2.612939 3.158465 3.059911 2.620283 8 H 2.145828 3.514236 4.199619 4.135875 3.498590 9 H 2.179986 2.842174 3.405717 2.994260 2.757114 10 H 2.646814 3.355333 3.077723 3.079599 2.172231 11 H 3.467342 4.314271 4.135749 3.513835 2.149417 12 H 4.176095 4.128162 3.065112 2.167161 1.098351 13 H 4.128162 4.176095 3.507798 2.150432 1.098351 14 H 4.314271 3.467342 2.168719 1.097665 2.149417 15 H 3.355333 2.646814 2.149509 1.099016 2.172231 16 H 2.842174 2.179986 1.099824 2.183580 2.757114 17 H 3.514236 2.145828 1.097673 2.156771 3.498590 18 H 2.161937 1.100373 2.151659 2.745366 3.748994 19 H 2.148155 1.098475 2.162337 3.500272 4.398504 20 H 1.100373 2.161937 2.930574 3.778114 3.748994 21 H 1.098475 2.148155 3.524671 4.189640 4.398504 6 7 8 9 10 6 C 0.000000 7 C 1.540476 0.000000 8 H 2.156771 1.097673 0.000000 9 H 2.183580 1.099824 1.753055 0.000000 10 H 1.099016 2.149509 2.607328 3.055999 0.000000 11 H 1.097665 2.168719 2.330195 2.665310 1.746995 12 H 2.150432 3.507798 4.292650 3.807814 2.349273 13 H 2.167161 3.065112 3.823515 2.870428 3.035446 14 H 3.513835 4.135749 5.196262 4.033121 3.875700 15 H 3.079599 3.077723 4.131098 2.632795 3.763477 16 H 2.994260 3.405717 4.329853 3.941473 2.632795 17 H 4.135875 4.199619 5.244499 4.329853 4.131098 18 H 3.778114 2.930574 3.824590 2.736438 4.135842 19 H 4.189640 3.524671 4.286393 3.846014 4.077739 20 H 2.745366 2.151659 2.501457 3.070689 2.363473 21 H 3.500272 2.162337 2.381408 2.555026 3.628814 11 12 13 14 15 11 H 0.000000 12 H 2.556281 0.000000 13 H 2.342628 1.749547 0.000000 14 H 4.289812 2.342628 2.556281 0.000000 15 H 3.875700 3.035446 2.349273 1.746995 0.000000 16 H 4.033121 2.870428 3.807814 2.665310 3.055999 17 H 5.196262 3.823515 4.292650 2.330195 2.607328 18 H 4.753498 4.615940 4.278814 3.584540 2.363473 19 H 5.246817 4.996733 5.230746 4.248908 3.628814 20 H 3.584540 4.278814 4.615940 4.753498 4.135842 21 H 4.248908 5.230746 4.996733 5.246817 4.077739 16 17 18 19 20 16 H 0.000000 17 H 1.753055 0.000000 18 H 3.070689 2.501457 0.000000 19 H 2.555026 2.381408 1.754655 0.000000 20 H 2.736438 3.824590 3.060786 2.429493 0.000000 21 H 3.846014 4.286393 2.429493 2.454607 1.754655 21 21 H 0.000000 Stoichiometry C7H14 Framework group C2[C2(C),X(C6H14)] Deg. of freedom 29 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303330 -0.705759 -1.543874 2 6 0 0.303330 0.705759 -1.543874 3 6 0 -0.000000 1.579232 -0.313323 4 6 0 0.709666 1.106548 0.969646 5 6 0 0.000000 0.000000 1.777589 6 6 0 -0.709666 -1.106548 0.969646 7 6 0 -0.000000 -1.579232 -0.313323 8 1 0 -0.331202 -2.601249 -0.538430 9 1 0 1.085748 -1.644674 -0.150591 10 1 0 -1.717840 -0.768093 0.692395 11 1 0 -0.864098 -1.963150 1.638416 12 1 0 -0.743675 0.460625 2.441777 13 1 0 0.743675 -0.460625 2.441777 14 1 0 0.864098 1.963150 1.638416 15 1 0 1.717840 0.768093 0.692395 16 1 0 -1.085748 1.644674 -0.150591 17 1 0 0.331202 2.601249 -0.538430 18 1 0 1.396205 0.626669 -1.644816 19 1 0 -0.044903 1.226482 -2.446220 20 1 0 -1.396205 -0.626669 -1.644816 21 1 0 0.044903 -1.226482 -2.446220 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1025774 2.8333971 1.6976505 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 68 symmetry adapted basis functions of A symmetry. There are 65 symmetry adapted basis functions of B symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.7497135101 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 133 RedAO= T EigKep= 3.61D-03 NBF= 68 65 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 68 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/418830/Gau-13611.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000189 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=59585556. 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) = -275.183496598 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000073264 0.000191543 0.000178912 2 6 0.000115707 -0.000169317 -0.000178912 3 6 -0.000107700 0.000124465 -0.000026251 4 6 0.000061090 -0.000039280 -0.000005713 5 6 -0.000023625 -0.000012371 -0.000000000 6 6 0.000002509 0.000072585 0.000005713 7 6 0.000040959 -0.000159415 0.000026251 8 1 -0.000029084 -0.000053217 -0.000282110 9 1 0.000010815 0.000045045 0.000041710 10 1 -0.000046944 -0.000066921 0.000059512 11 1 0.000083671 0.000175335 -0.000100510 12 1 0.000133777 -0.000115456 0.000000993 13 1 -0.000018702 0.000175718 -0.000000993 14 1 0.000191772 -0.000031094 0.000100510 15 1 -0.000081743 -0.000000468 -0.000059512 16 1 0.000043184 -0.000016767 -0.000041710 17 1 -0.000060307 0.000006406 0.000282110 18 1 0.000046650 0.000090151 0.000041777 19 1 -0.000144304 -0.000198237 0.000049255 20 1 0.000100669 -0.000013004 -0.000041777 21 1 -0.000245131 -0.000005698 -0.000049255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282110 RMS 0.000106689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282256 RMS 0.000072991 Search for a local minimum. Step number 3 out of a maximum of 126 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 1 2 3 DE= -4.90D-05 DEPred=-4.98D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 8.4853D-01 1.7757D-01 Trust test= 9.83D-01 RLast= 5.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00294 0.00462 0.00591 0.00632 0.01734 Eigenvalues --- 0.01828 0.03104 0.03182 0.03401 0.04096 Eigenvalues --- 0.04456 0.04594 0.04611 0.04731 0.04732 Eigenvalues --- 0.05167 0.05472 0.05953 0.06877 0.07477 Eigenvalues --- 0.07898 0.08495 0.08514 0.08930 0.08940 Eigenvalues --- 0.08956 0.08963 0.09025 0.12463 0.12500 Eigenvalues --- 0.12671 0.12697 0.14987 0.16538 0.20941 Eigenvalues --- 0.21925 0.27417 0.27539 0.27978 0.28846 Eigenvalues --- 0.28924 0.28948 0.29537 0.31793 0.31822 Eigenvalues --- 0.31829 0.31830 0.31847 0.31859 0.31865 Eigenvalues --- 0.31943 0.31971 0.31987 0.32020 0.32055 Eigenvalues --- 0.32068 0.34384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.29203942D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22771 -0.22771 Iteration 1 RMS(Cart)= 0.00181965 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 ClnCor: largest displacement from symmetrization is 4.77D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90331 0.00006 -0.00068 0.00073 0.00005 2.90336 R2 2.90872 0.00012 -0.00035 0.00066 0.00031 2.90903 R3 2.07940 0.00006 0.00037 -0.00005 0.00031 2.07972 R4 2.07582 0.00025 -0.00071 0.00135 0.00064 2.07646 R5 2.90872 0.00012 -0.00035 0.00066 0.00031 2.90903 R6 2.07940 0.00006 0.00037 -0.00005 0.00031 2.07972 R7 2.07582 0.00025 -0.00071 0.00135 0.00064 2.07646 R8 2.91108 0.00011 -0.00048 0.00073 0.00025 2.91133 R9 2.07837 0.00005 0.00044 -0.00015 0.00029 2.07866 R10 2.07430 0.00028 -0.00066 0.00142 0.00076 2.07507 R11 2.91585 0.00010 -0.00026 0.00054 0.00027 2.91612 R12 2.07429 0.00019 -0.00051 0.00103 0.00052 2.07481 R13 2.07684 0.00005 0.00014 0.00009 0.00023 2.07707 R14 2.91585 0.00010 -0.00026 0.00054 0.00027 2.91612 R15 2.07558 0.00017 -0.00035 0.00083 0.00048 2.07607 R16 2.07558 0.00017 -0.00035 0.00083 0.00048 2.07607 R17 2.91108 0.00011 -0.00048 0.00073 0.00025 2.91133 R18 2.07684 0.00005 0.00014 0.00009 0.00023 2.07707 R19 2.07429 0.00019 -0.00051 0.00103 0.00052 2.07481 R20 2.07430 0.00028 -0.00066 0.00142 0.00076 2.07507 R21 2.07837 0.00005 0.00044 -0.00015 0.00029 2.07866 A1 2.03035 0.00002 0.00010 0.00100 0.00111 2.03146 A2 1.90302 -0.00001 0.00032 -0.00070 -0.00038 1.90263 A3 1.88635 0.00000 -0.00075 0.00056 -0.00019 1.88616 A4 1.88583 -0.00006 0.00015 -0.00130 -0.00115 1.88468 A5 1.90206 0.00002 -0.00040 0.00068 0.00028 1.90234 A6 1.84790 0.00002 0.00065 -0.00036 0.00029 1.84819 A7 2.03035 0.00002 0.00010 0.00100 0.00111 2.03146 A8 1.90302 -0.00001 0.00032 -0.00070 -0.00038 1.90263 A9 1.88635 0.00000 -0.00075 0.00056 -0.00019 1.88616 A10 1.88583 -0.00006 0.00015 -0.00130 -0.00115 1.88468 A11 1.90206 0.00002 -0.00040 0.00068 0.00028 1.90234 A12 1.84790 0.00002 0.00065 -0.00036 0.00029 1.84819 A13 1.98331 0.00006 -0.00065 0.00112 0.00046 1.98377 A14 1.92474 -0.00004 0.00113 -0.00098 0.00016 1.92490 A15 1.88068 0.00001 -0.00083 0.00048 -0.00035 1.88033 A16 1.92817 -0.00006 0.00084 -0.00098 -0.00014 1.92803 A17 1.89388 -0.00001 -0.00091 0.00029 -0.00062 1.89325 A18 1.84711 0.00003 0.00041 0.00006 0.00047 1.84758 A19 2.03115 0.00008 0.00019 0.00100 0.00119 2.03233 A20 1.91005 -0.00000 -0.00085 0.00058 -0.00027 1.90978 A21 1.88283 -0.00005 0.00008 -0.00075 -0.00067 1.88216 A22 1.88108 -0.00003 -0.00031 -0.00029 -0.00060 1.88048 A23 1.91044 -0.00005 -0.00023 -0.00040 -0.00064 1.90980 A24 1.83897 0.00006 0.00125 -0.00025 0.00100 1.83997 A25 2.03941 -0.00004 0.00027 0.00072 0.00099 2.04039 A26 1.90424 0.00003 0.00051 -0.00055 -0.00004 1.90419 A27 1.88177 -0.00002 -0.00095 0.00025 -0.00070 1.88107 A28 1.88177 -0.00002 -0.00095 0.00025 -0.00070 1.88107 A29 1.90424 0.00003 0.00051 -0.00055 -0.00004 1.90419 A30 1.84278 0.00002 0.00069 -0.00020 0.00049 1.84327 A31 2.03115 0.00008 0.00019 0.00100 0.00119 2.03233 A32 1.91044 -0.00005 -0.00023 -0.00040 -0.00064 1.90980 A33 1.88108 -0.00003 -0.00031 -0.00029 -0.00060 1.88048 A34 1.88283 -0.00005 0.00008 -0.00075 -0.00067 1.88216 A35 1.91005 -0.00000 -0.00085 0.00058 -0.00027 1.90978 A36 1.83897 0.00006 0.00125 -0.00025 0.00100 1.83997 A37 1.98331 0.00006 -0.00065 0.00112 0.00046 1.98377 A38 1.88068 0.00001 -0.00083 0.00048 -0.00035 1.88033 A39 1.92474 -0.00004 0.00113 -0.00098 0.00016 1.92490 A40 1.89388 -0.00001 -0.00091 0.00029 -0.00062 1.89325 A41 1.92817 -0.00006 0.00084 -0.00098 -0.00014 1.92803 A42 1.84711 0.00003 0.00041 0.00006 0.00047 1.84758 D1 -0.93807 0.00007 -0.00172 0.00194 0.00023 -0.93784 D2 1.19895 -0.00000 -0.00119 0.00037 -0.00081 1.19814 D3 -3.08323 0.00002 -0.00065 -0.00012 -0.00077 -3.08400 D4 1.19895 -0.00000 -0.00119 0.00037 -0.00081 1.19814 D5 -2.94721 -0.00007 -0.00065 -0.00120 -0.00185 -2.94905 D6 -0.94621 -0.00005 -0.00012 -0.00169 -0.00181 -0.94801 D7 -3.08323 0.00002 -0.00065 -0.00012 -0.00077 -3.08400 D8 -0.94621 -0.00005 -0.00012 -0.00169 -0.00181 -0.94801 D9 1.05480 -0.00003 0.00041 -0.00218 -0.00177 1.05303 D10 1.22561 -0.00008 0.00061 -0.00237 -0.00177 1.22384 D11 -2.95853 -0.00005 -0.00153 -0.00097 -0.00250 -2.96103 D12 -0.95020 -0.00002 -0.00091 -0.00115 -0.00206 -0.95226 D13 -0.92039 -0.00004 -0.00001 -0.00112 -0.00113 -0.92152 D14 1.17865 -0.00001 -0.00215 0.00028 -0.00186 1.17679 D15 -3.09621 0.00002 -0.00152 0.00011 -0.00141 -3.09762 D16 -2.92062 -0.00005 -0.00065 -0.00036 -0.00100 -2.92163 D17 -0.82158 -0.00001 -0.00278 0.00105 -0.00174 -0.82332 D18 1.18674 0.00002 -0.00216 0.00087 -0.00129 1.18545 D19 1.22561 -0.00008 0.00061 -0.00237 -0.00177 1.22384 D20 -0.95020 -0.00002 -0.00091 -0.00115 -0.00206 -0.95226 D21 -2.95853 -0.00005 -0.00153 -0.00097 -0.00250 -2.96103 D22 -0.92039 -0.00004 -0.00001 -0.00112 -0.00113 -0.92152 D23 -3.09621 0.00002 -0.00152 0.00011 -0.00141 -3.09762 D24 1.17865 -0.00001 -0.00215 0.00028 -0.00186 1.17679 D25 -2.92062 -0.00005 -0.00065 -0.00036 -0.00100 -2.92163 D26 1.18674 0.00002 -0.00216 0.00087 -0.00129 1.18545 D27 -0.82158 -0.00001 -0.00278 0.00105 -0.00174 -0.82332 D28 -1.47828 0.00009 0.00053 0.00263 0.00316 -1.47513 D29 2.66794 0.00007 0.00150 0.00180 0.00331 2.67124 D30 0.67570 0.00003 0.00042 0.00220 0.00262 0.67832 D31 0.69569 0.00004 0.00220 0.00140 0.00360 0.69929 D32 -1.44128 0.00002 0.00317 0.00058 0.00375 -1.43752 D33 2.84968 -0.00002 0.00209 0.00098 0.00307 2.85274 D34 2.71333 0.00004 0.00264 0.00110 0.00373 2.71706 D35 0.57636 0.00002 0.00361 0.00028 0.00388 0.58025 D36 -1.41587 -0.00002 0.00253 0.00067 0.00320 -1.41267 D37 0.66587 -0.00004 0.00002 -0.00093 -0.00092 0.66495 D38 -1.47333 -0.00001 0.00067 -0.00133 -0.00066 -1.47400 D39 2.81666 -0.00004 0.00011 -0.00095 -0.00084 2.81582 D40 2.81792 -0.00001 -0.00123 0.00032 -0.00091 2.81701 D41 0.67872 0.00002 -0.00057 -0.00009 -0.00066 0.67806 D42 -1.31447 -0.00001 -0.00114 0.00030 -0.00084 -1.31531 D43 -1.47376 0.00002 -0.00004 -0.00034 -0.00038 -1.47414 D44 2.67023 0.00004 0.00062 -0.00074 -0.00013 2.67010 D45 0.67704 0.00001 0.00005 -0.00036 -0.00031 0.67673 D46 0.66587 -0.00004 0.00002 -0.00093 -0.00092 0.66495 D47 -1.47376 0.00002 -0.00004 -0.00034 -0.00038 -1.47414 D48 2.81792 -0.00001 -0.00123 0.00032 -0.00091 2.81701 D49 2.81666 -0.00004 0.00011 -0.00095 -0.00084 2.81582 D50 0.67704 0.00001 0.00005 -0.00036 -0.00031 0.67673 D51 -1.31447 -0.00001 -0.00114 0.00030 -0.00084 -1.31531 D52 -1.47333 -0.00001 0.00067 -0.00133 -0.00066 -1.47400 D53 2.67023 0.00004 0.00062 -0.00074 -0.00013 2.67010 D54 0.67872 0.00002 -0.00057 -0.00009 -0.00066 0.67806 D55 -1.47828 0.00009 0.00053 0.00263 0.00316 -1.47513 D56 2.71333 0.00004 0.00264 0.00110 0.00373 2.71706 D57 0.69569 0.00004 0.00220 0.00140 0.00360 0.69929 D58 0.67570 0.00003 0.00042 0.00220 0.00262 0.67832 D59 -1.41587 -0.00002 0.00253 0.00067 0.00320 -1.41267 D60 2.84968 -0.00002 0.00209 0.00098 0.00307 2.85274 D61 2.66794 0.00007 0.00150 0.00180 0.00331 2.67124 D62 0.57636 0.00002 0.00361 0.00028 0.00388 0.58025 D63 -1.44128 0.00002 0.00317 0.00058 0.00375 -1.43752 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.007195 0.001800 NO RMS Displacement 0.001819 0.001200 NO Predicted change in Energy=-2.648922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009055 0.005888 -0.001367 2 6 0 -0.000318 -0.010796 1.534910 3 6 0 1.382352 0.000404 2.211539 4 6 0 2.130690 1.339258 2.066868 5 6 0 2.937768 1.538420 0.766771 6 6 0 2.314378 0.988489 -0.533326 7 6 0 0.787686 1.135979 -0.677997 8 1 0 0.537090 1.128204 -1.747069 9 1 0 0.458186 2.114675 -0.299138 10 1 0 2.560715 -0.077927 -0.634210 11 1 0 2.810718 1.483992 -1.378074 12 1 0 3.928403 1.078295 0.884522 13 1 0 3.123815 2.614737 0.649021 14 1 0 2.820667 1.464993 2.911617 15 1 0 1.394470 2.149137 2.167753 16 1 0 1.999105 -0.827867 1.832680 17 1 0 1.233228 -0.201143 3.280611 18 1 0 -0.567306 0.856337 1.906111 19 1 0 -0.554952 -0.898483 1.869256 20 1 0 0.380733 -0.954040 -0.372569 21 1 0 -1.054586 0.055618 -0.335714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536392 0.000000 3 C 2.614000 1.539393 0.000000 4 C 3.260979 2.578143 1.540607 0.000000 5 C 3.409173 3.409173 2.621482 1.543144 0.000000 6 C 2.578143 3.260979 3.062559 2.630169 1.543144 7 C 1.539393 2.614000 3.161104 3.062559 2.621482 8 H 2.146006 3.515325 4.202021 4.138867 3.500132 9 H 2.180359 2.844571 3.409946 2.999422 2.759812 10 H 2.647873 3.356856 3.081065 3.080448 2.171979 11 H 3.468607 4.315297 4.138428 3.514401 2.149294 12 H 4.175935 4.128435 3.066790 2.167444 1.098607 13 H 4.128435 4.175935 3.508404 2.150217 1.098607 14 H 4.315297 3.468607 2.168843 1.097942 2.149294 15 H 3.356856 2.647873 2.149213 1.099137 2.171979 16 H 2.844571 2.180359 1.099977 2.183710 2.759812 17 H 3.515325 2.146006 1.098077 2.156721 3.500132 18 H 2.161801 1.100539 2.151064 2.745586 3.748184 19 H 2.148284 1.098815 2.162938 3.501316 4.399212 20 H 1.100539 2.161801 2.931180 3.777886 3.748184 21 H 1.098815 2.148284 3.525651 4.191195 4.399212 6 7 8 9 10 6 C 0.000000 7 C 1.540607 0.000000 8 H 2.156721 1.098077 0.000000 9 H 2.183710 1.099977 1.753811 0.000000 10 H 1.099137 2.149213 2.605430 3.056208 0.000000 11 H 1.097942 2.168843 2.330692 2.663883 1.747977 12 H 2.150217 3.508404 4.292874 3.810189 2.348183 13 H 2.167444 3.066790 3.826509 2.873090 3.035490 14 H 3.514401 4.138428 5.199183 4.038855 3.875702 15 H 3.080448 3.081065 4.135605 2.638819 3.764430 16 H 2.999422 3.409946 4.333394 3.946852 2.638819 17 H 4.138867 4.202021 5.246841 4.333394 4.135605 18 H 3.777886 2.931180 3.826137 2.738279 4.136496 19 H 4.191195 3.525651 4.286936 3.848052 4.080201 20 H 2.745586 2.151064 2.499888 3.070571 2.363970 21 H 3.501316 2.162938 2.382393 2.555295 3.630060 11 12 13 14 15 11 H 0.000000 12 H 2.556003 0.000000 13 H 2.342163 1.750279 0.000000 14 H 4.289744 2.342163 2.556003 0.000000 15 H 3.875702 3.035490 2.348183 1.747977 0.000000 16 H 4.038855 2.873090 3.810189 2.663883 3.056208 17 H 5.199183 3.826509 4.292874 2.330692 2.605430 18 H 4.752986 4.615660 4.277455 3.586066 2.363970 19 H 5.248721 4.997782 5.231158 4.250569 3.630060 20 H 3.586066 4.277455 4.615660 4.752986 4.136496 21 H 4.250569 5.231158 4.997782 5.248721 4.080201 16 17 18 19 20 16 H 0.000000 17 H 1.753811 0.000000 18 H 3.070571 2.499888 0.000000 19 H 2.555295 2.382393 1.755251 0.000000 20 H 2.738279 3.826137 3.060821 2.429891 0.000000 21 H 3.848052 4.286936 2.429891 2.453943 1.755251 21 21 H 0.000000 Stoichiometry C7H14 Framework group C2[C2(C),X(C6H14)] Deg. of freedom 29 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302880 -0.705967 -1.543935 2 6 0 0.302880 0.705967 -1.543935 3 6 0 0.000000 1.580552 -0.313856 4 6 0 0.708171 1.108125 0.970191 5 6 0 -0.000000 0.000000 1.777560 6 6 0 -0.708171 -1.108125 0.970191 7 6 0 -0.000000 -1.580552 -0.313856 8 1 0 -0.333548 -2.602130 -0.539462 9 1 0 1.085883 -1.647807 -0.151728 10 1 0 -1.717100 -0.770909 0.693697 11 1 0 -0.859953 -1.964932 1.639759 12 1 0 -0.744934 0.459285 2.441690 13 1 0 0.744934 -0.459285 2.441690 14 1 0 0.859953 1.964932 1.639759 15 1 0 1.717100 0.770909 0.693697 16 1 0 -1.085883 1.647807 -0.151728 17 1 0 0.333548 2.602130 -0.539462 18 1 0 1.396025 0.627113 -1.643949 19 1 0 -0.045172 1.226140 -2.447083 20 1 0 -1.396025 -0.627113 -1.643949 21 1 0 0.045172 -1.226140 -2.447083 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0993363 2.8332109 1.6961306 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 68 symmetry adapted basis functions of A symmetry. There are 65 symmetry adapted basis functions of B symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.6669988604 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 133 RedAO= T EigKep= 3.62D-03 NBF= 68 65 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 68 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/418830/Gau-13611.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000264 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=59585556. 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) = -275.183499618 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000025661 0.000014755 0.000032652 2 6 0.000026744 0.000012688 -0.000032652 3 6 -0.000022155 0.000005089 -0.000014736 4 6 -0.000002137 -0.000024612 0.000004095 5 6 0.000011343 0.000005940 0.000000000 6 6 -0.000021447 0.000012262 -0.000004095 7 6 -0.000008436 -0.000021109 0.000014736 8 1 -0.000005564 -0.000004339 -0.000021272 9 1 0.000018283 -0.000025825 -0.000011789 10 1 -0.000010653 0.000019483 -0.000017745 11 1 0.000002690 0.000005838 -0.000001397 12 1 0.000003213 0.000009573 -0.000004825 13 1 0.000009699 -0.000002811 0.000004825 14 1 0.000006331 -0.000001115 0.000001397 15 1 0.000009946 -0.000019853 0.000017745 16 1 -0.000010813 0.000029737 0.000011789 17 1 -0.000006736 -0.000002102 0.000021272 18 1 0.000010655 -0.000019973 0.000010297 19 1 -0.000012123 -0.000008817 0.000008554 20 1 -0.000010347 0.000020134 -0.000010297 21 1 -0.000014152 -0.000004942 -0.000008554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032652 RMS 0.000014822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034953 RMS 0.000009888 Search for a local minimum. Step number 4 out of a maximum of 126 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 1 2 3 4 DE= -3.02D-06 DEPred=-2.65D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 8.4853D-01 5.2352D-02 Trust test= 1.14D+00 RLast= 1.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00294 0.00449 0.00553 0.00590 0.01742 Eigenvalues --- 0.01826 0.03100 0.03178 0.03436 0.04093 Eigenvalues --- 0.04434 0.04598 0.04612 0.04732 0.04814 Eigenvalues --- 0.05173 0.05468 0.05893 0.06879 0.07468 Eigenvalues --- 0.07900 0.08490 0.08518 0.08940 0.08940 Eigenvalues --- 0.08965 0.08993 0.09033 0.12464 0.12505 Eigenvalues --- 0.12677 0.12720 0.14960 0.16541 0.20886 Eigenvalues --- 0.21928 0.27390 0.27543 0.27953 0.28846 Eigenvalues --- 0.28924 0.28999 0.29541 0.31810 0.31822 Eigenvalues --- 0.31829 0.31834 0.31847 0.31862 0.31865 Eigenvalues --- 0.31971 0.31981 0.32005 0.32020 0.32068 Eigenvalues --- 0.33145 0.33866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.49251110D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29145 -0.28588 -0.00557 Iteration 1 RMS(Cart)= 0.00066263 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 9.47D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90336 0.00000 -0.00000 -0.00007 -0.00007 2.90329 R2 2.90903 -0.00001 0.00008 -0.00016 -0.00008 2.90895 R3 2.07972 -0.00002 0.00010 -0.00013 -0.00002 2.07969 R4 2.07646 0.00002 0.00017 -0.00012 0.00005 2.07651 R5 2.90903 -0.00001 0.00008 -0.00016 -0.00008 2.90895 R6 2.07972 -0.00002 0.00010 -0.00013 -0.00002 2.07969 R7 2.07646 0.00002 0.00017 -0.00012 0.00005 2.07651 R8 2.91133 -0.00001 0.00006 -0.00013 -0.00007 2.91126 R9 2.07866 -0.00003 0.00010 -0.00018 -0.00009 2.07857 R10 2.07507 0.00002 0.00021 -0.00012 0.00009 2.07515 R11 2.91612 0.00003 0.00007 0.00008 0.00015 2.91627 R12 2.07481 0.00000 0.00014 -0.00012 0.00002 2.07483 R13 2.07707 -0.00002 0.00007 -0.00011 -0.00004 2.07703 R14 2.91612 0.00003 0.00007 0.00008 0.00015 2.91627 R15 2.07607 -0.00000 0.00013 -0.00013 0.00000 2.07607 R16 2.07607 -0.00000 0.00013 -0.00013 0.00000 2.07607 R17 2.91133 -0.00001 0.00006 -0.00013 -0.00007 2.91126 R18 2.07707 -0.00002 0.00007 -0.00011 -0.00004 2.07703 R19 2.07481 0.00000 0.00014 -0.00012 0.00002 2.07483 R20 2.07507 0.00002 0.00021 -0.00012 0.00009 2.07515 R21 2.07866 -0.00003 0.00010 -0.00018 -0.00009 2.07857 A1 2.03146 0.00001 0.00033 -0.00012 0.00020 2.03166 A2 1.90263 0.00001 -0.00010 0.00021 0.00011 1.90274 A3 1.88616 0.00000 -0.00007 0.00001 -0.00006 1.88609 A4 1.88468 -0.00001 -0.00033 0.00022 -0.00011 1.88457 A5 1.90234 -0.00000 0.00007 -0.00014 -0.00007 1.90227 A6 1.84819 -0.00000 0.00010 -0.00019 -0.00009 1.84810 A7 2.03146 0.00001 0.00033 -0.00012 0.00020 2.03166 A8 1.90263 0.00001 -0.00010 0.00021 0.00011 1.90274 A9 1.88616 0.00000 -0.00007 0.00001 -0.00006 1.88609 A10 1.88468 -0.00001 -0.00033 0.00022 -0.00011 1.88457 A11 1.90234 -0.00000 0.00007 -0.00014 -0.00007 1.90227 A12 1.84819 -0.00000 0.00010 -0.00019 -0.00009 1.84810 A13 1.98377 0.00001 0.00012 0.00000 0.00012 1.98389 A14 1.92490 -0.00000 0.00007 0.00001 0.00008 1.92498 A15 1.88033 0.00000 -0.00012 0.00003 -0.00009 1.88024 A16 1.92803 -0.00001 -0.00002 -0.00005 -0.00007 1.92796 A17 1.89325 -0.00000 -0.00020 0.00010 -0.00011 1.89315 A18 1.84758 0.00000 0.00015 -0.00009 0.00006 1.84764 A19 2.03233 0.00001 0.00035 0.00001 0.00036 2.03269 A20 1.90978 0.00000 -0.00010 -0.00001 -0.00011 1.90967 A21 1.88216 -0.00001 -0.00019 0.00003 -0.00016 1.88200 A22 1.88048 -0.00000 -0.00018 0.00006 -0.00013 1.88036 A23 1.90980 0.00000 -0.00019 0.00022 0.00003 1.90984 A24 1.83997 -0.00000 0.00032 -0.00035 -0.00003 1.83994 A25 2.04039 -0.00001 0.00029 0.00010 0.00039 2.04078 A26 1.90419 0.00001 -0.00000 -0.00000 -0.00000 1.90419 A27 1.88107 0.00000 -0.00023 0.00008 -0.00015 1.88091 A28 1.88107 0.00000 -0.00023 0.00008 -0.00015 1.88091 A29 1.90419 0.00001 -0.00000 -0.00000 -0.00000 1.90419 A30 1.84327 -0.00001 0.00016 -0.00029 -0.00013 1.84314 A31 2.03233 0.00001 0.00035 0.00001 0.00036 2.03269 A32 1.90980 0.00000 -0.00019 0.00022 0.00003 1.90984 A33 1.88048 -0.00000 -0.00018 0.00006 -0.00013 1.88036 A34 1.88216 -0.00001 -0.00019 0.00003 -0.00016 1.88200 A35 1.90978 0.00000 -0.00010 -0.00001 -0.00011 1.90967 A36 1.83997 -0.00000 0.00032 -0.00035 -0.00003 1.83994 A37 1.98377 0.00001 0.00012 0.00000 0.00012 1.98389 A38 1.88033 0.00000 -0.00012 0.00003 -0.00009 1.88024 A39 1.92490 -0.00000 0.00007 0.00001 0.00008 1.92498 A40 1.89325 -0.00000 -0.00020 0.00010 -0.00011 1.89315 A41 1.92803 -0.00001 -0.00002 -0.00005 -0.00007 1.92796 A42 1.84758 0.00000 0.00015 -0.00009 0.00006 1.84764 D1 -0.93784 0.00000 0.00002 -0.00061 -0.00059 -0.93843 D2 1.19814 0.00000 -0.00027 -0.00024 -0.00051 1.19764 D3 -3.08400 -0.00000 -0.00024 -0.00035 -0.00059 -3.08459 D4 1.19814 0.00000 -0.00027 -0.00024 -0.00051 1.19764 D5 -2.94905 -0.00000 -0.00055 0.00013 -0.00042 -2.94948 D6 -0.94801 -0.00000 -0.00053 0.00002 -0.00051 -0.94852 D7 -3.08400 -0.00000 -0.00024 -0.00035 -0.00059 -3.08459 D8 -0.94801 -0.00000 -0.00053 0.00002 -0.00051 -0.94852 D9 1.05303 -0.00000 -0.00050 -0.00008 -0.00059 1.05244 D10 1.22384 -0.00001 -0.00050 0.00040 -0.00011 1.22374 D11 -2.96103 0.00000 -0.00077 0.00054 -0.00023 -2.96126 D12 -0.95226 0.00000 -0.00062 0.00046 -0.00017 -0.95243 D13 -0.92152 -0.00001 -0.00033 0.00003 -0.00030 -0.92182 D14 1.17679 -0.00001 -0.00060 0.00018 -0.00042 1.17637 D15 -3.09762 -0.00000 -0.00045 0.00009 -0.00036 -3.09798 D16 -2.92163 -0.00000 -0.00031 0.00021 -0.00010 -2.92173 D17 -0.82332 0.00000 -0.00057 0.00035 -0.00022 -0.82354 D18 1.18545 0.00001 -0.00043 0.00027 -0.00016 1.18529 D19 1.22384 -0.00001 -0.00050 0.00040 -0.00011 1.22374 D20 -0.95226 0.00000 -0.00062 0.00046 -0.00017 -0.95243 D21 -2.96103 0.00000 -0.00077 0.00054 -0.00023 -2.96126 D22 -0.92152 -0.00001 -0.00033 0.00003 -0.00030 -0.92182 D23 -3.09762 -0.00000 -0.00045 0.00009 -0.00036 -3.09798 D24 1.17679 -0.00001 -0.00060 0.00018 -0.00042 1.17637 D25 -2.92163 -0.00000 -0.00031 0.00021 -0.00010 -2.92173 D26 1.18545 0.00001 -0.00043 0.00027 -0.00016 1.18529 D27 -0.82332 0.00000 -0.00057 0.00035 -0.00022 -0.82354 D28 -1.47513 0.00002 0.00093 0.00015 0.00108 -1.47405 D29 2.67124 0.00001 0.00100 0.00007 0.00107 2.67232 D30 0.67832 0.00002 0.00077 0.00047 0.00125 0.67957 D31 0.69929 0.00001 0.00110 0.00012 0.00122 0.70052 D32 -1.43752 0.00000 0.00117 0.00005 0.00122 -1.43630 D33 2.85274 0.00001 0.00095 0.00045 0.00139 2.85414 D34 2.71706 0.00001 0.00115 0.00004 0.00119 2.71825 D35 0.58025 -0.00000 0.00122 -0.00003 0.00119 0.58143 D36 -1.41267 0.00001 0.00099 0.00037 0.00136 -1.41131 D37 0.66495 -0.00001 -0.00027 -0.00016 -0.00043 0.66452 D38 -1.47400 -0.00001 -0.00018 -0.00033 -0.00051 -1.47450 D39 2.81582 -0.00000 -0.00024 -0.00003 -0.00028 2.81554 D40 2.81701 -0.00000 -0.00030 -0.00012 -0.00042 2.81659 D41 0.67806 0.00000 -0.00021 -0.00029 -0.00050 0.67757 D42 -1.31531 0.00000 -0.00027 0.00001 -0.00026 -1.31558 D43 -1.47414 -0.00000 -0.00011 -0.00039 -0.00050 -1.47464 D44 2.67010 -0.00000 -0.00002 -0.00056 -0.00058 2.66952 D45 0.67673 0.00000 -0.00009 -0.00026 -0.00035 0.67638 D46 0.66495 -0.00001 -0.00027 -0.00016 -0.00043 0.66452 D47 -1.47414 -0.00000 -0.00011 -0.00039 -0.00050 -1.47464 D48 2.81701 -0.00000 -0.00030 -0.00012 -0.00042 2.81659 D49 2.81582 -0.00000 -0.00024 -0.00003 -0.00028 2.81554 D50 0.67673 0.00000 -0.00009 -0.00026 -0.00035 0.67638 D51 -1.31531 0.00000 -0.00027 0.00001 -0.00026 -1.31558 D52 -1.47400 -0.00001 -0.00018 -0.00033 -0.00051 -1.47450 D53 2.67010 -0.00000 -0.00002 -0.00056 -0.00058 2.66952 D54 0.67806 0.00000 -0.00021 -0.00029 -0.00050 0.67757 D55 -1.47513 0.00002 0.00093 0.00015 0.00108 -1.47405 D56 2.71706 0.00001 0.00115 0.00004 0.00119 2.71825 D57 0.69929 0.00001 0.00110 0.00012 0.00122 0.70052 D58 0.67832 0.00002 0.00077 0.00047 0.00125 0.67957 D59 -1.41267 0.00001 0.00099 0.00037 0.00136 -1.41131 D60 2.85274 0.00001 0.00095 0.00045 0.00139 2.85414 D61 2.67124 0.00001 0.00100 0.00007 0.00107 2.67232 D62 0.58025 -0.00000 0.00122 -0.00003 0.00119 0.58143 D63 -1.43752 0.00000 0.00117 0.00005 0.00122 -1.43630 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002482 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-1.246365D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008867 0.005732 -0.001352 2 6 0 -0.000340 -0.010553 1.534895 3 6 0 1.382071 0.000412 2.211966 4 6 0 2.131040 1.338859 2.067173 5 6 0 2.937689 1.538378 0.766771 6 6 0 2.314249 0.989003 -0.533631 7 6 0 0.787533 1.135743 -0.678424 8 1 0 0.537070 1.127216 -1.747567 9 1 0 0.457693 2.114511 -0.300179 10 1 0 2.561024 -0.077213 -0.635306 11 1 0 2.810337 1.485305 -1.378072 12 1 0 3.928385 1.078262 0.884059 13 1 0 3.123778 2.614740 0.649484 14 1 0 2.821529 1.463931 2.911614 15 1 0 1.395232 2.148984 2.168848 16 1 0 1.998690 -0.828178 1.833722 17 1 0 1.232404 -0.200596 3.281110 18 1 0 -0.567166 0.856753 1.905900 19 1 0 -0.555305 -0.898030 1.869341 20 1 0 0.381155 -0.954161 -0.372357 21 1 0 -1.054414 0.055070 -0.335799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536357 0.000000 3 C 2.614100 1.539353 0.000000 4 C 3.261171 2.578181 1.540571 0.000000 5 C 3.408990 3.408990 2.621807 1.543223 0.000000 6 C 2.578181 3.261171 3.063425 2.630617 1.543223 7 C 1.539353 2.614100 3.161773 3.063425 2.621807 8 H 2.145936 3.515378 4.202573 4.139780 3.500561 9 H 2.180350 2.844853 3.410977 3.001014 2.760561 10 H 2.648229 3.357796 3.082679 3.081159 2.172057 11 H 3.468776 4.315422 4.139229 3.514627 2.149276 12 H 4.175671 4.128436 3.067378 2.167514 1.098609 13 H 4.128436 4.175671 3.508505 2.150173 1.098609 14 H 4.315422 3.468776 2.168740 1.097952 2.149276 15 H 3.357796 2.648229 2.149045 1.099115 2.172057 16 H 2.844853 2.180350 1.099932 2.183591 2.760561 17 H 3.515378 2.145936 1.098122 2.156643 3.500561 18 H 2.161838 1.100526 2.150935 2.745679 3.747831 19 H 2.148226 1.098843 2.162872 3.501323 4.399176 20 H 1.100526 2.161838 2.931173 3.777744 3.747831 21 H 1.098843 2.148226 3.525699 4.191600 4.399176 6 7 8 9 10 6 C 0.000000 7 C 1.540571 0.000000 8 H 2.156643 1.098122 0.000000 9 H 2.183591 1.099932 1.753849 0.000000 10 H 1.099115 2.149045 2.604643 3.056136 0.000000 11 H 1.097952 2.168740 2.330772 2.663209 1.747948 12 H 2.150173 3.508505 4.292886 3.810765 2.348035 13 H 2.167514 3.067378 3.827485 2.874039 3.035456 14 H 3.514627 4.139229 5.200010 4.040618 3.876033 15 H 3.081159 3.082679 4.137482 2.641262 3.765409 16 H 3.001014 3.410977 4.334228 3.948117 2.641262 17 H 4.139780 4.202573 5.247301 4.334228 4.137482 18 H 3.777744 2.931173 3.826265 2.738444 4.137099 19 H 4.191600 3.525699 4.286832 3.848167 4.081482 20 H 2.745679 2.150935 2.499529 3.070475 2.364320 21 H 3.501323 2.162872 2.382311 2.555198 3.630233 11 12 13 14 15 11 H 0.000000 12 H 2.555964 0.000000 13 H 2.341976 1.750195 0.000000 14 H 4.289754 2.341976 2.555964 0.000000 15 H 3.876033 3.035456 2.348035 1.747948 0.000000 16 H 4.040618 2.874039 3.810765 2.663209 3.056136 17 H 5.200010 3.827485 4.292886 2.330772 2.604643 18 H 4.752585 4.615539 4.276934 3.586556 2.364320 19 H 5.249145 4.997998 5.230990 4.250671 3.630233 20 H 3.586556 4.276934 4.615539 4.752585 4.137099 21 H 4.250671 5.230990 4.997998 5.249145 4.081482 16 17 18 19 20 16 H 0.000000 17 H 1.753849 0.000000 18 H 3.070475 2.499529 0.000000 19 H 2.555198 2.382311 1.755204 0.000000 20 H 2.738444 3.826265 3.060912 2.430087 0.000000 21 H 3.848167 4.286832 2.430087 2.453600 1.755204 21 21 H 0.000000 Stoichiometry C7H14 Framework group C2[C2(C),X(C6H14)] Deg. of freedom 29 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302946 -0.705919 -1.543829 2 6 0 0.302946 0.705919 -1.543829 3 6 0 0.000000 1.580886 -0.314088 4 6 0 0.707614 1.108747 0.970329 5 6 0 -0.000000 0.000000 1.777484 6 6 0 -0.707614 -1.108747 0.970329 7 6 0 -0.000000 -1.580886 -0.314088 8 1 0 -0.334050 -2.602298 -0.539926 9 1 0 1.085849 -1.648587 -0.152228 10 1 0 -1.716951 -0.772433 0.694314 11 1 0 -0.858355 -1.965636 1.640043 12 1 0 -0.745227 0.458729 2.441671 13 1 0 0.745227 -0.458729 2.441671 14 1 0 0.858355 1.965636 1.640043 15 1 0 1.716951 0.772433 0.694314 16 1 0 -1.085849 1.648587 -0.152228 17 1 0 0.334050 2.602298 -0.539926 18 1 0 1.396098 0.627061 -1.643619 19 1 0 -0.044853 1.225980 -2.447172 20 1 0 -1.396098 -0.627061 -1.643619 21 1 0 0.044853 -1.225980 -2.447172 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0983984 2.8334339 1.6957447 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 68 symmetry adapted basis functions of A symmetry. There are 65 symmetry adapted basis functions of B symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.6519792435 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 133 RedAO= T EigKep= 3.62D-03 NBF= 68 65 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 68 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/418830/Gau-13611.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000099 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=59585556. 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) = -275.183499787 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000001411 0.000011692 0.000009292 2 6 0.000010413 -0.000005500 -0.000009292 3 6 -0.000003230 0.000007859 -0.000008142 4 6 0.000002427 -0.000015750 -0.000003368 5 6 -0.000009992 -0.000005233 0.000000000 6 6 -0.000011563 0.000010966 0.000003368 7 6 0.000004620 -0.000007132 0.000008142 8 1 0.000001438 0.000005300 0.000004203 9 1 -0.000001050 -0.000000246 0.000000626 10 1 0.000003191 0.000001885 -0.000008154 11 1 0.000001647 0.000001794 0.000000918 12 1 -0.000002269 0.000003506 0.000001067 13 1 0.000001589 -0.000003862 -0.000001067 14 1 0.000002412 0.000000332 -0.000000918 15 1 0.000003367 0.000001550 0.000008154 16 1 -0.000000800 -0.000000723 -0.000000626 17 1 0.000005176 -0.000001837 -0.000004203 18 1 -0.000000492 -0.000006621 -0.000002730 19 1 -0.000002216 0.000001106 0.000003334 20 1 -0.000005723 0.000003367 0.000002730 21 1 -0.000000354 -0.000002452 -0.000003334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015750 RMS 0.000005393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009790 RMS 0.000002754 Search for a local minimum. Step number 5 out of a maximum of 126 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 1 2 3 4 5 DE= -1.69D-07 DEPred=-1.25D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.92D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00294 0.00392 0.00539 0.00589 0.01771 Eigenvalues --- 0.01826 0.03098 0.03177 0.03463 0.04092 Eigenvalues --- 0.04430 0.04600 0.04611 0.04714 0.04732 Eigenvalues --- 0.05179 0.05466 0.05973 0.06974 0.07452 Eigenvalues --- 0.07900 0.08474 0.08519 0.08942 0.08962 Eigenvalues --- 0.08968 0.09037 0.09075 0.12506 0.12570 Eigenvalues --- 0.12678 0.12719 0.14897 0.16540 0.20953 Eigenvalues --- 0.21928 0.27350 0.27544 0.28099 0.28846 Eigenvalues --- 0.28924 0.29069 0.29625 0.31822 0.31829 Eigenvalues --- 0.31833 0.31842 0.31847 0.31856 0.31865 Eigenvalues --- 0.31971 0.31993 0.32020 0.32050 0.32068 Eigenvalues --- 0.32855 0.34658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.08746781D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.33446 -0.36199 0.02152 0.00601 Iteration 1 RMS(Cart)= 0.00015927 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.43D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90329 -0.00001 -0.00001 -0.00005 -0.00006 2.90323 R2 2.90895 -0.00000 -0.00002 0.00000 -0.00002 2.90893 R3 2.07969 -0.00000 -0.00003 0.00001 -0.00001 2.07968 R4 2.07651 0.00000 0.00002 -0.00001 0.00001 2.07652 R5 2.90895 -0.00000 -0.00002 0.00000 -0.00002 2.90893 R6 2.07969 -0.00000 -0.00003 0.00001 -0.00001 2.07968 R7 2.07651 0.00000 0.00002 -0.00001 0.00001 2.07652 R8 2.91126 -0.00001 -0.00002 -0.00002 -0.00004 2.91122 R9 2.07857 -0.00000 -0.00005 0.00004 -0.00001 2.07856 R10 2.07515 -0.00000 0.00002 -0.00003 -0.00001 2.07514 R11 2.91627 -0.00001 0.00005 -0.00007 -0.00002 2.91625 R12 2.07483 0.00000 0.00001 0.00000 0.00001 2.07483 R13 2.07703 0.00000 -0.00002 0.00003 0.00001 2.07703 R14 2.91627 -0.00001 0.00005 -0.00007 -0.00002 2.91625 R15 2.07607 -0.00000 -0.00000 -0.00001 -0.00001 2.07606 R16 2.07607 -0.00000 -0.00000 -0.00001 -0.00001 2.07606 R17 2.91126 -0.00001 -0.00002 -0.00002 -0.00004 2.91122 R18 2.07703 0.00000 -0.00002 0.00003 0.00001 2.07703 R19 2.07483 0.00000 0.00001 0.00000 0.00001 2.07483 R20 2.07515 -0.00000 0.00002 -0.00003 -0.00001 2.07514 R21 2.07857 -0.00000 -0.00005 0.00004 -0.00001 2.07856 A1 2.03166 -0.00000 0.00003 -0.00004 -0.00001 2.03165 A2 1.90274 -0.00000 0.00004 -0.00007 -0.00003 1.90270 A3 1.88609 0.00000 0.00000 0.00004 0.00004 1.88613 A4 1.88457 0.00000 -0.00001 0.00004 0.00003 1.88460 A5 1.90227 0.00000 -0.00002 0.00003 0.00001 1.90228 A6 1.84810 -0.00000 -0.00005 0.00001 -0.00004 1.84806 A7 2.03166 -0.00000 0.00003 -0.00004 -0.00001 2.03165 A8 1.90274 -0.00000 0.00004 -0.00007 -0.00003 1.90270 A9 1.88609 0.00000 0.00000 0.00004 0.00004 1.88613 A10 1.88457 0.00000 -0.00001 0.00004 0.00003 1.88460 A11 1.90227 0.00000 -0.00002 0.00003 0.00001 1.90228 A12 1.84810 -0.00000 -0.00005 0.00001 -0.00004 1.84806 A13 1.98389 0.00000 0.00004 0.00002 0.00006 1.98396 A14 1.92498 -0.00000 -0.00001 -0.00000 -0.00001 1.92497 A15 1.88024 0.00000 0.00000 0.00001 0.00001 1.88026 A16 1.92796 0.00000 -0.00004 0.00004 -0.00000 1.92795 A17 1.89315 -0.00000 0.00001 -0.00006 -0.00005 1.89310 A18 1.84764 -0.00000 -0.00000 -0.00001 -0.00002 1.84762 A19 2.03269 -0.00000 0.00008 -0.00004 0.00004 2.03273 A20 1.90967 0.00000 -0.00001 0.00000 -0.00000 1.90967 A21 1.88200 -0.00000 -0.00004 0.00006 0.00003 1.88203 A22 1.88036 -0.00000 -0.00002 -0.00004 -0.00005 1.88030 A23 1.90984 0.00000 0.00003 -0.00001 0.00003 1.90987 A24 1.83994 -0.00000 -0.00007 0.00002 -0.00005 1.83988 A25 2.04078 0.00000 0.00010 0.00001 0.00011 2.04089 A26 1.90419 -0.00000 -0.00001 -0.00002 -0.00004 1.90415 A27 1.88091 0.00000 -0.00001 0.00000 -0.00001 1.88091 A28 1.88091 0.00000 -0.00001 0.00000 -0.00001 1.88091 A29 1.90419 -0.00000 -0.00001 -0.00002 -0.00004 1.90415 A30 1.84314 -0.00000 -0.00008 0.00004 -0.00004 1.84310 A31 2.03269 -0.00000 0.00008 -0.00004 0.00004 2.03273 A32 1.90984 0.00000 0.00003 -0.00001 0.00003 1.90987 A33 1.88036 -0.00000 -0.00002 -0.00004 -0.00005 1.88030 A34 1.88200 -0.00000 -0.00004 0.00006 0.00003 1.88203 A35 1.90967 0.00000 -0.00001 0.00000 -0.00000 1.90967 A36 1.83994 -0.00000 -0.00007 0.00002 -0.00005 1.83988 A37 1.98389 0.00000 0.00004 0.00002 0.00006 1.98396 A38 1.88024 0.00000 0.00000 0.00001 0.00001 1.88026 A39 1.92498 -0.00000 -0.00001 -0.00000 -0.00001 1.92497 A40 1.89315 -0.00000 0.00001 -0.00006 -0.00005 1.89310 A41 1.92796 0.00000 -0.00004 0.00004 -0.00000 1.92795 A42 1.84764 -0.00000 -0.00000 -0.00001 -0.00002 1.84762 D1 -0.93843 0.00000 -0.00016 0.00001 -0.00015 -0.93858 D2 1.19764 0.00000 -0.00012 -0.00003 -0.00014 1.19750 D3 -3.08459 -0.00000 -0.00016 -0.00003 -0.00019 -3.08478 D4 1.19764 0.00000 -0.00012 -0.00003 -0.00014 1.19750 D5 -2.94948 0.00000 -0.00007 -0.00006 -0.00013 -2.94961 D6 -0.94852 0.00000 -0.00012 -0.00007 -0.00018 -0.94870 D7 -3.08459 -0.00000 -0.00016 -0.00003 -0.00019 -3.08478 D8 -0.94852 0.00000 -0.00012 -0.00007 -0.00018 -0.94870 D9 1.05244 -0.00000 -0.00016 -0.00007 -0.00023 1.05221 D10 1.22374 0.00000 -0.00000 0.00005 0.00005 1.22378 D11 -2.96126 -0.00000 0.00003 -0.00000 0.00003 -2.96123 D12 -0.95243 -0.00000 0.00003 -0.00002 0.00001 -0.95242 D13 -0.92182 0.00000 -0.00007 0.00014 0.00007 -0.92175 D14 1.17637 0.00000 -0.00003 0.00009 0.00005 1.17643 D15 -3.09798 0.00000 -0.00004 0.00008 0.00003 -3.09795 D16 -2.92173 0.00000 0.00001 0.00009 0.00010 -2.92163 D17 -0.82354 0.00000 0.00005 0.00004 0.00009 -0.82345 D18 1.18529 0.00000 0.00004 0.00003 0.00007 1.18536 D19 1.22374 0.00000 -0.00000 0.00005 0.00005 1.22378 D20 -0.95243 -0.00000 0.00003 -0.00002 0.00001 -0.95242 D21 -2.96126 -0.00000 0.00003 -0.00000 0.00003 -2.96123 D22 -0.92182 0.00000 -0.00007 0.00014 0.00007 -0.92175 D23 -3.09798 0.00000 -0.00004 0.00008 0.00003 -3.09795 D24 1.17637 0.00000 -0.00003 0.00009 0.00005 1.17643 D25 -2.92173 0.00000 0.00001 0.00009 0.00010 -2.92163 D26 1.18529 0.00000 0.00004 0.00003 0.00007 1.18536 D27 -0.82354 0.00000 0.00005 0.00004 0.00009 -0.82345 D28 -1.47405 0.00000 0.00026 -0.00005 0.00021 -1.47384 D29 2.67232 0.00000 0.00023 0.00002 0.00025 2.67256 D30 0.67957 0.00000 0.00033 -0.00004 0.00030 0.67987 D31 0.70052 0.00000 0.00025 -0.00001 0.00024 0.70076 D32 -1.43630 0.00000 0.00022 0.00006 0.00028 -1.43603 D33 2.85414 0.00000 0.00033 0.00000 0.00033 2.85447 D34 2.71825 -0.00000 0.00023 -0.00004 0.00019 2.71844 D35 0.58143 -0.00000 0.00019 0.00003 0.00023 0.58166 D36 -1.41131 0.00000 0.00030 -0.00002 0.00028 -1.41103 D37 0.66452 -0.00000 -0.00012 -0.00000 -0.00012 0.66440 D38 -1.47450 -0.00000 -0.00017 0.00001 -0.00016 -1.47467 D39 2.81554 -0.00000 -0.00007 -0.00003 -0.00010 2.81544 D40 2.81659 0.00000 -0.00008 -0.00005 -0.00014 2.81646 D41 0.67757 -0.00000 -0.00013 -0.00004 -0.00018 0.67739 D42 -1.31558 0.00000 -0.00004 -0.00008 -0.00011 -1.31569 D43 -1.47464 -0.00000 -0.00016 -0.00006 -0.00021 -1.47485 D44 2.66952 -0.00000 -0.00021 -0.00005 -0.00025 2.66927 D45 0.67638 -0.00000 -0.00011 -0.00008 -0.00019 0.67620 D46 0.66452 -0.00000 -0.00012 -0.00000 -0.00012 0.66440 D47 -1.47464 -0.00000 -0.00016 -0.00006 -0.00021 -1.47485 D48 2.81659 0.00000 -0.00008 -0.00005 -0.00014 2.81646 D49 2.81554 -0.00000 -0.00007 -0.00003 -0.00010 2.81544 D50 0.67638 -0.00000 -0.00011 -0.00008 -0.00019 0.67620 D51 -1.31558 0.00000 -0.00004 -0.00008 -0.00011 -1.31569 D52 -1.47450 -0.00000 -0.00017 0.00001 -0.00016 -1.47467 D53 2.66952 -0.00000 -0.00021 -0.00005 -0.00025 2.66927 D54 0.67757 -0.00000 -0.00013 -0.00004 -0.00018 0.67739 D55 -1.47405 0.00000 0.00026 -0.00005 0.00021 -1.47384 D56 2.71825 -0.00000 0.00023 -0.00004 0.00019 2.71844 D57 0.70052 0.00000 0.00025 -0.00001 0.00024 0.70076 D58 0.67957 0.00000 0.00033 -0.00004 0.00030 0.67987 D59 -1.41131 0.00000 0.00030 -0.00002 0.00028 -1.41103 D60 2.85414 0.00000 0.00033 0.00000 0.00033 2.85447 D61 2.67232 0.00000 0.00023 0.00002 0.00025 2.67256 D62 0.58143 -0.00000 0.00019 0.00003 0.00023 0.58166 D63 -1.43630 0.00000 0.00022 0.00006 0.00028 -1.43603 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-7.164354D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5364 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5394 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1005 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5394 -DE/DX = 0.0 ! ! R6 R(2,18) 1.1005 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0988 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5406 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0999 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0981 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5432 -DE/DX = 0.0 ! ! R12 R(4,14) 1.098 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0991 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5432 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0986 -DE/DX = 0.0 ! ! R16 R(5,13) 1.0986 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5406 -DE/DX = 0.0 ! ! R18 R(6,10) 1.0991 -DE/DX = 0.0 ! ! R19 R(6,11) 1.098 -DE/DX = 0.0 ! ! R20 R(7,8) 1.0981 -DE/DX = 0.0 ! ! R21 R(7,9) 1.0999 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.4054 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.0189 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.0652 -DE/DX = 0.0 ! ! A4 A(7,1,20) 107.9778 -DE/DX = 0.0 ! ! A5 A(7,1,21) 108.992 -DE/DX = 0.0 ! ! A6 A(20,1,21) 105.8884 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4054 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.0189 -DE/DX = 0.0 ! ! A9 A(1,2,19) 108.0652 -DE/DX = 0.0 ! ! A10 A(3,2,18) 107.9778 -DE/DX = 0.0 ! ! A11 A(3,2,19) 108.992 -DE/DX = 0.0 ! ! A12 A(18,2,19) 105.8884 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6687 -DE/DX = 0.0 ! ! A14 A(2,3,16) 110.2931 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.73 -DE/DX = 0.0 ! ! A16 A(4,3,16) 110.4637 -DE/DX = 0.0 ! ! A17 A(4,3,17) 108.4694 -DE/DX = 0.0 ! ! A18 A(16,3,17) 105.8619 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.4644 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.416 -DE/DX = 0.0 ! ! A21 A(3,4,15) 107.8308 -DE/DX = 0.0 ! ! A22 A(5,4,14) 107.7365 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.4257 -DE/DX = 0.0 ! ! A24 A(14,4,15) 105.4206 -DE/DX = 0.0 ! ! A25 A(4,5,6) 116.9283 -DE/DX = 0.0 ! ! A26 A(4,5,12) 109.102 -DE/DX = 0.0 ! ! A27 A(4,5,13) 107.7684 -DE/DX = 0.0 ! ! A28 A(6,5,12) 107.7684 -DE/DX = 0.0 ! ! A29 A(6,5,13) 109.102 -DE/DX = 0.0 ! ! A30 A(12,5,13) 105.604 -DE/DX = 0.0 ! ! A31 A(5,6,7) 116.4644 -DE/DX = 0.0 ! ! A32 A(5,6,10) 109.4257 -DE/DX = 0.0 ! ! A33 A(5,6,11) 107.7365 -DE/DX = 0.0 ! ! A34 A(7,6,10) 107.8308 -DE/DX = 0.0 ! ! A35 A(7,6,11) 109.416 -DE/DX = 0.0 ! ! A36 A(10,6,11) 105.4206 -DE/DX = 0.0 ! ! A37 A(1,7,6) 113.6687 -DE/DX = 0.0 ! ! A38 A(1,7,8) 107.73 -DE/DX = 0.0 ! ! A39 A(1,7,9) 110.2931 -DE/DX = 0.0 ! ! A40 A(6,7,8) 108.4694 -DE/DX = 0.0 ! ! A41 A(6,7,9) 110.4637 -DE/DX = 0.0 ! ! A42 A(8,7,9) 105.8619 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -53.7681 -DE/DX = 0.0 ! ! D2 D(7,1,2,18) 68.6196 -DE/DX = 0.0 ! ! D3 D(7,1,2,19) -176.7339 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 68.6196 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -168.9926 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -54.3461 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -176.7339 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -54.3461 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 60.3004 -DE/DX = 0.0 ! ! D10 D(2,1,7,6) 70.115 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -169.6677 -DE/DX = 0.0 ! ! D12 D(2,1,7,9) -54.5701 -DE/DX = 0.0 ! ! D13 D(20,1,7,6) -52.8162 -DE/DX = 0.0 ! ! D14 D(20,1,7,8) 67.4011 -DE/DX = 0.0 ! ! D15 D(20,1,7,9) -177.5013 -DE/DX = 0.0 ! ! D16 D(21,1,7,6) -167.4027 -DE/DX = 0.0 ! ! D17 D(21,1,7,8) -47.1854 -DE/DX = 0.0 ! ! D18 D(21,1,7,9) 67.9123 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 70.115 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -54.5701 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) -169.6677 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -52.8162 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) -177.5013 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 67.4011 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) -167.4027 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 67.9123 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -47.1854 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -84.4566 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 153.1125 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) 38.9367 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 40.1366 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -82.2942 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) 163.53 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) 155.7445 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) 33.3136 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) -80.8622 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 38.0743 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -84.4828 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) 161.3186 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) 161.3788 -DE/DX = 0.0 ! ! D41 D(14,4,5,12) 38.8216 -DE/DX = 0.0 ! ! D42 D(14,4,5,13) -75.3769 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) -84.4905 -DE/DX = 0.0 ! ! D44 D(15,4,5,12) 152.9524 -DE/DX = 0.0 ! ! D45 D(15,4,5,13) 38.7538 -DE/DX = 0.0 ! ! D46 D(4,5,6,7) 38.0743 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) -84.4905 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 161.3788 -DE/DX = 0.0 ! ! D49 D(12,5,6,7) 161.3186 -DE/DX = 0.0 ! ! D50 D(12,5,6,10) 38.7538 -DE/DX = 0.0 ! ! D51 D(12,5,6,11) -75.3769 -DE/DX = 0.0 ! ! D52 D(13,5,6,7) -84.4828 -DE/DX = 0.0 ! ! D53 D(13,5,6,10) 152.9524 -DE/DX = 0.0 ! ! D54 D(13,5,6,11) 38.8216 -DE/DX = 0.0 ! ! D55 D(5,6,7,1) -84.4566 -DE/DX = 0.0 ! ! D56 D(5,6,7,8) 155.7445 -DE/DX = 0.0 ! ! D57 D(5,6,7,9) 40.1366 -DE/DX = 0.0 ! ! D58 D(10,6,7,1) 38.9367 -DE/DX = 0.0 ! ! D59 D(10,6,7,8) -80.8622 -DE/DX = 0.0 ! ! D60 D(10,6,7,9) 163.53 -DE/DX = 0.0 ! ! D61 D(11,6,7,1) 153.1125 -DE/DX = 0.0 ! ! D62 D(11,6,7,8) 33.3136 -DE/DX = 0.0 ! ! D63 D(11,6,7,9) -82.2942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008867 0.005732 -0.001352 2 6 0 -0.000340 -0.010553 1.534895 3 6 0 1.382071 0.000412 2.211966 4 6 0 2.131040 1.338859 2.067173 5 6 0 2.937689 1.538378 0.766771 6 6 0 2.314249 0.989003 -0.533631 7 6 0 0.787533 1.135743 -0.678424 8 1 0 0.537070 1.127216 -1.747567 9 1 0 0.457693 2.114511 -0.300179 10 1 0 2.561024 -0.077213 -0.635306 11 1 0 2.810337 1.485305 -1.378072 12 1 0 3.928385 1.078262 0.884059 13 1 0 3.123778 2.614740 0.649484 14 1 0 2.821529 1.463931 2.911614 15 1 0 1.395232 2.148984 2.168848 16 1 0 1.998690 -0.828178 1.833722 17 1 0 1.232404 -0.200596 3.281110 18 1 0 -0.567166 0.856753 1.905900 19 1 0 -0.555305 -0.898030 1.869341 20 1 0 0.381155 -0.954161 -0.372357 21 1 0 -1.054414 0.055070 -0.335799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536357 0.000000 3 C 2.614100 1.539353 0.000000 4 C 3.261171 2.578181 1.540571 0.000000 5 C 3.408990 3.408990 2.621807 1.543223 0.000000 6 C 2.578181 3.261171 3.063425 2.630617 1.543223 7 C 1.539353 2.614100 3.161773 3.063425 2.621807 8 H 2.145936 3.515378 4.202573 4.139780 3.500561 9 H 2.180350 2.844853 3.410977 3.001014 2.760561 10 H 2.648229 3.357796 3.082679 3.081159 2.172057 11 H 3.468776 4.315422 4.139229 3.514627 2.149276 12 H 4.175671 4.128436 3.067378 2.167514 1.098609 13 H 4.128436 4.175671 3.508505 2.150173 1.098609 14 H 4.315422 3.468776 2.168740 1.097952 2.149276 15 H 3.357796 2.648229 2.149045 1.099115 2.172057 16 H 2.844853 2.180350 1.099932 2.183591 2.760561 17 H 3.515378 2.145936 1.098122 2.156643 3.500561 18 H 2.161838 1.100526 2.150935 2.745679 3.747831 19 H 2.148226 1.098843 2.162872 3.501323 4.399176 20 H 1.100526 2.161838 2.931173 3.777744 3.747831 21 H 1.098843 2.148226 3.525699 4.191600 4.399176 6 7 8 9 10 6 C 0.000000 7 C 1.540571 0.000000 8 H 2.156643 1.098122 0.000000 9 H 2.183591 1.099932 1.753849 0.000000 10 H 1.099115 2.149045 2.604643 3.056136 0.000000 11 H 1.097952 2.168740 2.330772 2.663209 1.747948 12 H 2.150173 3.508505 4.292886 3.810765 2.348035 13 H 2.167514 3.067378 3.827485 2.874039 3.035456 14 H 3.514627 4.139229 5.200010 4.040618 3.876033 15 H 3.081159 3.082679 4.137482 2.641262 3.765409 16 H 3.001014 3.410977 4.334228 3.948117 2.641262 17 H 4.139780 4.202573 5.247301 4.334228 4.137482 18 H 3.777744 2.931173 3.826265 2.738444 4.137099 19 H 4.191600 3.525699 4.286832 3.848167 4.081482 20 H 2.745679 2.150935 2.499529 3.070475 2.364320 21 H 3.501323 2.162872 2.382311 2.555198 3.630233 11 12 13 14 15 11 H 0.000000 12 H 2.555964 0.000000 13 H 2.341976 1.750195 0.000000 14 H 4.289754 2.341976 2.555964 0.000000 15 H 3.876033 3.035456 2.348035 1.747948 0.000000 16 H 4.040618 2.874039 3.810765 2.663209 3.056136 17 H 5.200010 3.827485 4.292886 2.330772 2.604643 18 H 4.752585 4.615539 4.276934 3.586556 2.364320 19 H 5.249145 4.997998 5.230990 4.250671 3.630233 20 H 3.586556 4.276934 4.615539 4.752585 4.137099 21 H 4.250671 5.230990 4.997998 5.249145 4.081482 16 17 18 19 20 16 H 0.000000 17 H 1.753849 0.000000 18 H 3.070475 2.499529 0.000000 19 H 2.555198 2.382311 1.755204 0.000000 20 H 2.738444 3.826265 3.060912 2.430087 0.000000 21 H 3.848167 4.286832 2.430087 2.453600 1.755204 21 21 H 0.000000 Stoichiometry C7H14 Framework group C2[C2(C),X(C6H14)] Deg. of freedom 29 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302946 -0.705919 -1.543829 2 6 0 0.302946 0.705919 -1.543829 3 6 0 0.000000 1.580886 -0.314088 4 6 0 0.707614 1.108747 0.970329 5 6 0 -0.000000 -0.000000 1.777484 6 6 0 -0.707614 -1.108747 0.970329 7 6 0 -0.000000 -1.580886 -0.314088 8 1 0 -0.334050 -2.602298 -0.539926 9 1 0 1.085849 -1.648587 -0.152228 10 1 0 -1.716951 -0.772433 0.694314 11 1 0 -0.858355 -1.965636 1.640043 12 1 0 -0.745227 0.458729 2.441671 13 1 0 0.745227 -0.458729 2.441671 14 1 0 0.858355 1.965636 1.640043 15 1 0 1.716951 0.772433 0.694314 16 1 0 -1.085849 1.648587 -0.152228 17 1 0 0.334050 2.602298 -0.539926 18 1 0 1.396098 0.627061 -1.643619 19 1 0 -0.044853 1.225980 -2.447172 20 1 0 -1.396098 -0.627061 -1.643619 21 1 0 0.044853 -1.225980 -2.447172 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0983984 2.8334339 1.6957447 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17350 -10.17348 -10.17327 -10.17316 -10.17308 Alpha occ. eigenvalues -- -10.17271 -10.17266 -0.81270 -0.75018 -0.74952 Alpha occ. eigenvalues -- -0.63925 -0.63870 -0.55395 -0.53822 -0.46915 Alpha occ. eigenvalues -- -0.44679 -0.43955 -0.42178 -0.39501 -0.39154 Alpha occ. eigenvalues -- -0.36820 -0.36445 -0.32123 -0.32009 -0.31478 Alpha occ. eigenvalues -- -0.30308 -0.29734 -0.29707 Alpha virt. eigenvalues -- 0.08008 0.10886 0.11949 0.13689 0.13758 Alpha virt. eigenvalues -- 0.14361 0.16838 0.17626 0.18086 0.18497 Alpha virt. eigenvalues -- 0.18764 0.19133 0.21180 0.21438 0.23266 Alpha virt. eigenvalues -- 0.23870 0.25722 0.26468 0.29081 0.31636 Alpha virt. eigenvalues -- 0.33932 0.50556 0.52205 0.53141 0.54059 Alpha virt. eigenvalues -- 0.55357 0.57319 0.59967 0.62468 0.63675 Alpha virt. eigenvalues -- 0.65699 0.67052 0.68638 0.73114 0.75110 Alpha virt. eigenvalues -- 0.75137 0.76692 0.78513 0.84196 0.84992 Alpha virt. eigenvalues -- 0.85568 0.86675 0.86937 0.89140 0.91095 Alpha virt. eigenvalues -- 0.92623 0.93669 0.93677 0.95873 0.96938 Alpha virt. eigenvalues -- 0.98384 0.98535 1.01044 1.01661 1.05402 Alpha virt. eigenvalues -- 1.09029 1.16154 1.21353 1.33431 1.42495 Alpha virt. eigenvalues -- 1.50925 1.52695 1.55889 1.59667 1.63870 Alpha virt. eigenvalues -- 1.70662 1.70726 1.73689 1.83530 1.84143 Alpha virt. eigenvalues -- 1.87946 1.88554 1.90747 1.91985 1.96241 Alpha virt. eigenvalues -- 1.99248 2.04301 2.04488 2.07746 2.11648 Alpha virt. eigenvalues -- 2.20532 2.22797 2.24543 2.27589 2.30817 Alpha virt. eigenvalues -- 2.37061 2.37475 2.38616 2.39278 2.44811 Alpha virt. eigenvalues -- 2.46100 2.57454 2.62144 2.65846 2.66735 Alpha virt. eigenvalues -- 2.72863 2.73516 2.76838 4.08501 4.21186 Alpha virt. eigenvalues -- 4.26146 4.45198 4.49040 4.56205 4.62336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985844 0.386222 -0.043973 -0.001203 -0.000295 -0.039691 2 C 0.386222 4.985844 0.383537 -0.039691 -0.000295 -0.001203 3 C -0.043973 0.383537 5.001911 0.374089 -0.041701 0.000827 4 C -0.001203 -0.039691 0.374089 5.008676 0.375136 -0.049130 5 C -0.000295 -0.000295 -0.041701 0.375136 4.993667 0.375136 6 C -0.039691 -0.001203 0.000827 -0.049130 0.375136 5.008676 7 C 0.383537 -0.043973 -0.006686 0.000827 -0.041701 0.374089 8 H -0.033842 0.004830 0.000000 -0.000071 0.004836 -0.033823 9 H -0.040268 -0.004975 -0.000281 -0.000632 -0.005778 -0.043249 10 H -0.008534 -0.000643 0.002248 -0.002601 -0.037880 0.374894 11 H 0.004376 -0.000003 -0.000126 0.004991 -0.034046 0.368277 12 H -0.000140 -0.000168 -0.002584 -0.036977 0.371834 -0.036283 13 H -0.000168 -0.000140 0.004899 -0.036283 0.371834 -0.036977 14 H -0.000003 0.004376 -0.033576 0.368277 -0.034046 0.004991 15 H -0.000643 -0.008534 -0.046580 0.374894 -0.037880 -0.002601 16 H -0.004975 -0.040268 0.371571 -0.043249 -0.005778 -0.000632 17 H 0.004830 -0.033842 0.367688 -0.033823 0.004836 -0.000071 18 H -0.040172 0.371705 -0.043182 -0.009117 0.000056 -0.000324 19 H -0.034341 0.365677 -0.034947 0.005102 -0.000143 -0.000181 20 H 0.371705 -0.040172 -0.004757 -0.000324 0.000056 -0.009117 21 H 0.365677 -0.034341 0.005150 -0.000181 -0.000143 0.005102 7 8 9 10 11 12 1 C 0.383537 -0.033842 -0.040268 -0.008534 0.004376 -0.000140 2 C -0.043973 0.004830 -0.004975 -0.000643 -0.000003 -0.000168 3 C -0.006686 0.000000 -0.000281 0.002248 -0.000126 -0.002584 4 C 0.000827 -0.000071 -0.000632 -0.002601 0.004991 -0.036977 5 C -0.041701 0.004836 -0.005778 -0.037880 -0.034046 0.371834 6 C 0.374089 -0.033823 -0.043249 0.374894 0.368277 -0.036283 7 C 5.001911 0.367688 0.371571 -0.046580 -0.033576 0.004899 8 H 0.367688 0.616053 -0.038080 -0.000091 -0.007450 -0.000172 9 H 0.371571 -0.038080 0.615924 0.005761 0.000294 0.000062 10 H -0.046580 -0.000091 0.005761 0.615985 -0.038344 -0.008131 11 H -0.033576 -0.007450 0.000294 -0.038344 0.614423 0.000872 12 H 0.004899 -0.000172 0.000062 -0.008131 0.000872 0.617072 13 H -0.002584 -0.000124 0.002460 0.005674 -0.008293 -0.038817 14 H -0.000126 -0.000000 -0.000039 -0.000049 -0.000159 -0.008293 15 H 0.002248 -0.000042 0.001271 -0.000126 -0.000049 0.005674 16 H -0.000281 -0.000023 0.000148 0.001271 -0.000039 0.002460 17 H 0.000000 0.000005 -0.000023 -0.000042 -0.000000 -0.000124 18 H -0.004757 -0.000050 0.004028 0.000067 -0.000001 0.000008 19 H 0.005150 -0.000195 -0.000000 -0.000041 0.000005 0.000007 20 H -0.043182 -0.002589 0.005979 0.008070 0.000139 -0.000013 21 H -0.034947 -0.005138 -0.001939 0.000183 -0.000221 0.000003 13 14 15 16 17 18 1 C -0.000168 -0.000003 -0.000643 -0.004975 0.004830 -0.040172 2 C -0.000140 0.004376 -0.008534 -0.040268 -0.033842 0.371705 3 C 0.004899 -0.033576 -0.046580 0.371571 0.367688 -0.043182 4 C -0.036283 0.368277 0.374894 -0.043249 -0.033823 -0.009117 5 C 0.371834 -0.034046 -0.037880 -0.005778 0.004836 0.000056 6 C -0.036977 0.004991 -0.002601 -0.000632 -0.000071 -0.000324 7 C -0.002584 -0.000126 0.002248 -0.000281 0.000000 -0.004757 8 H -0.000124 -0.000000 -0.000042 -0.000023 0.000005 -0.000050 9 H 0.002460 -0.000039 0.001271 0.000148 -0.000023 0.004028 10 H 0.005674 -0.000049 -0.000126 0.001271 -0.000042 0.000067 11 H -0.008293 -0.000159 -0.000049 -0.000039 -0.000000 -0.000001 12 H -0.038817 -0.008293 0.005674 0.002460 -0.000124 0.000008 13 H 0.617072 0.000872 -0.008131 0.000062 -0.000172 -0.000013 14 H 0.000872 0.614423 -0.038344 0.000294 -0.007450 0.000139 15 H -0.008131 -0.038344 0.615985 0.005761 -0.000091 0.008070 16 H 0.000062 0.000294 0.005761 0.615924 -0.038080 0.005979 17 H -0.000172 -0.007450 -0.000091 -0.038080 0.616053 -0.002589 18 H -0.000013 0.000139 0.008070 0.005979 -0.002589 0.621213 19 H 0.000003 -0.000221 0.000183 -0.001939 -0.005138 -0.037650 20 H 0.000008 -0.000001 0.000067 0.004028 -0.000050 0.006040 21 H 0.000007 0.000005 -0.000041 -0.000000 -0.000195 -0.005310 19 20 21 1 C -0.034341 0.371705 0.365677 2 C 0.365677 -0.040172 -0.034341 3 C -0.034947 -0.004757 0.005150 4 C 0.005102 -0.000324 -0.000181 5 C -0.000143 0.000056 -0.000143 6 C -0.000181 -0.009117 0.005102 7 C 0.005150 -0.043182 -0.034947 8 H -0.000195 -0.002589 -0.005138 9 H -0.000000 0.005979 -0.001939 10 H -0.000041 0.008070 0.000183 11 H 0.000005 0.000139 -0.000221 12 H 0.000007 -0.000013 0.000003 13 H 0.000003 0.000008 0.000007 14 H -0.000221 -0.000001 0.000005 15 H 0.000183 0.000067 -0.000041 16 H -0.001939 0.004028 -0.000000 17 H -0.005138 -0.000050 -0.000195 18 H -0.037650 0.006040 -0.005310 19 H 0.619850 -0.005310 -0.002346 20 H -0.005310 0.621213 -0.037650 21 H -0.002346 -0.037650 0.619850 Mulliken charges: 1 1 C -0.253942 2 C -0.253942 3 C -0.253529 4 C -0.258710 5 C -0.257704 6 C -0.258710 7 C -0.253529 8 H 0.128279 9 H 0.127768 10 H 0.128907 11 H 0.128932 12 H 0.128812 13 H 0.128812 14 H 0.128932 15 H 0.128907 16 H 0.127768 17 H 0.128279 18 H 0.125861 19 H 0.126473 20 H 0.125861 21 H 0.126473 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001607 2 C -0.001607 3 C 0.002518 4 C -0.000871 5 C -0.000080 6 C -0.000871 7 C 0.002518 Electronic spatial extent (au): = 822.1314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0016 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2176 YY= -46.3603 ZZ= -46.6874 XY= -0.1213 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2042 YY= 0.0615 ZZ= -0.2657 XY= -0.1213 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.1714 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0310 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.3872 XYZ= -0.1469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.4298 YYYY= -452.2492 ZZZZ= -526.1448 XXXY= -44.6872 XXXZ= 0.0000 YYYX= -39.2552 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -103.3438 XXZZ= -113.6535 YYZZ= -161.0328 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -16.0245 N-N= 3.276519792435D+02 E-N=-1.290780771072D+03 KE= 2.723665530122D+02 Symmetry A KE= 1.534045798213D+02 Symmetry B KE= 1.189619731909D+02 B after Tr= 0.000322 -0.000980 0.000000 Rot= 1.000000 0.000311 0.000163 0.000000 Ang= 0.04 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,7,B8,1,A7,2,D6,0 H,6,B9,7,A8,1,D7,0 H,6,B10,7,A9,1,D8,0 H,5,B11,6,A10,7,D9,0 H,5,B12,6,A11,7,D10,0 H,4,B13,5,A12,6,D11,0 H,4,B14,5,A13,6,D12,0 H,3,B15,4,A14,5,D13,0 H,3,B16,4,A15,5,D14,0 H,2,B17,1,A16,7,D15,0 H,2,B18,1,A17,7,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.5363568 B2=1.53935257 B3=1.54057116 B4=1.54322264 B5=1.54322264 B6=1.53935257 B7=1.09812229 B8=1.09993156 B9=1.09911498 B10=1.09795187 B11=1.09860853 B12=1.09860853 B13=1.09795187 B14=1.09911498 B15=1.09993156 B16=1.09812229 B17=1.10052588 B18=1.09884304 B19=1.10052588 B20=1.09884304 A1=116.40539599 A2=113.6686763 A3=116.46443151 A4=116.92828733 A5=116.40539599 A6=107.73004262 A7=110.29314172 A8=107.83079636 A9=109.41604079 A10=107.76837255 A11=109.10199576 A12=107.73647502 A13=109.42566283 A14=110.46373955 A15=108.46942492 A16=109.01888726 A17=108.06515268 A18=109.01888726 A19=108.06515268 D1=70.11496633 D2=-84.456649 D3=38.07429993 D4=-53.76814695 D5=-169.66771063 D6=-54.57006027 D7=38.93669324 D8=153.11252338 D9=161.31859832 D10=-84.48282916 D11=161.37877907 D12=-84.49049897 D13=40.13664924 D14=155.74446884 D15=68.61962824 D16=-176.73389556 D17=68.61962824 D18=-176.73389556 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C7H14\BESSELMAN\06-Oct-2019\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H14 cycloheptane\\0 ,1\C,-0.0088674324,0.0057316676,-0.0013523087\C,-0.0003395934,-0.01055 31066,1.5348945161\C,1.3820714359,0.0004123456,2.2119660361\C,2.131040 4624,1.338859199,2.067173326\C,2.9376892753,1.5383782758,0.7667711048\ C,2.3142492512,0.9890034453,-0.533631117\C,0.7875331801,1.13574342,-0. 6784238278\H,0.5370697587,1.1272157077,-1.7475673684\H,0.457692865,2.1 145109816,-0.3001793801\H,2.5610238137,-0.0772133945,-0.6353056185\H,2 .8103365241,1.4853052463,-1.3780719091\H,3.9283846662,1.078262021,0.88 40587087\H,3.1237778105,2.6147403815,0.6494835013\H,2.8215294585,1.463 9312003,2.9116141186\H,1.3952321465,2.1489839774,2.1688478274\H,1.9986 895568,-0.8281784257,1.8337215884\H,1.2324043071,-0.2005961075,3.28110 95765\H,-0.5671657867,0.8567533488,1.905899634\H,-0.5553046409,-0.8980 299543,1.8693413147\H,0.3811550799,-0.9541614831,-0.3723574266\H,-1.05 44137657,0.0550695196,-0.3357991079\\Version=ES64L-G16RevC.01\State=1- A\HF=-275.1834998\RMSD=5.064e-09\RMSF=5.393e-06\Dipole=0.0005513,0.000 2887,0.\Quadrupole=-0.111711,0.115409,-0.003698,-0.1638753,0.0098643,- 0.0188368\PG=C02 [C2(C1),X(C6H14)]\\@ The archive entry for this job was punched. EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 4 minutes 32.9 seconds. Elapsed time: 0 days 0 hours 4 minutes 33.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 6 09:56:18 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/418830/Gau-13611.chk" ------------------ C7H14 cycloheptane ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0088674324,0.0057316676,-0.0013523087 C,0,-0.0003395934,-0.0105531066,1.5348945161 C,0,1.3820714359,0.0004123456,2.2119660361 C,0,2.1310404624,1.338859199,2.067173326 C,0,2.9376892753,1.5383782758,0.7667711048 C,0,2.3142492512,0.9890034453,-0.533631117 C,0,0.7875331801,1.13574342,-0.6784238278 H,0,0.5370697587,1.1272157077,-1.7475673684 H,0,0.457692865,2.1145109816,-0.3001793801 H,0,2.5610238137,-0.0772133945,-0.6353056185 H,0,2.8103365241,1.4853052463,-1.3780719091 H,0,3.9283846662,1.078262021,0.8840587087 H,0,3.1237778105,2.6147403815,0.6494835013 H,0,2.8215294585,1.4639312003,2.9116141186 H,0,1.3952321465,2.1489839774,2.1688478274 H,0,1.9986895568,-0.8281784257,1.8337215884 H,0,1.2324043071,-0.2005961075,3.2811095765 H,0,-0.5671657867,0.8567533488,1.905899634 H,0,-0.5553046409,-0.8980299543,1.8693413147 H,0,0.3811550799,-0.9541614831,-0.3723574266 H,0,-1.0544137657,0.0550695196,-0.3357991079 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5364 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5394 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.1005 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0988 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5394 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.1005 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0988 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5406 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0999 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0981 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5432 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.098 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.0991 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5432 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.0986 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.0986 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5406 calculate D2E/DX2 analytically ! ! R18 R(6,10) 1.0991 calculate D2E/DX2 analytically ! ! R19 R(6,11) 1.098 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.0981 calculate D2E/DX2 analytically ! ! R21 R(7,9) 1.0999 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 116.4054 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.0189 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 108.0652 calculate D2E/DX2 analytically ! ! A4 A(7,1,20) 107.9778 calculate D2E/DX2 analytically ! ! A5 A(7,1,21) 108.992 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 105.8884 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.4054 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 109.0189 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 108.0652 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 107.9778 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 108.992 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 105.8884 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.6687 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 110.2931 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 107.73 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 110.4637 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 108.4694 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 105.8619 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 116.4644 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 109.416 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 107.8308 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 107.7365 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 109.4257 calculate D2E/DX2 analytically ! ! A24 A(14,4,15) 105.4206 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 116.9283 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 109.102 calculate D2E/DX2 analytically ! ! A27 A(4,5,13) 107.7684 calculate D2E/DX2 analytically ! ! A28 A(6,5,12) 107.7684 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 109.102 calculate D2E/DX2 analytically ! ! A30 A(12,5,13) 105.604 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 116.4644 calculate D2E/DX2 analytically ! ! A32 A(5,6,10) 109.4257 calculate D2E/DX2 analytically ! ! A33 A(5,6,11) 107.7365 calculate D2E/DX2 analytically ! ! A34 A(7,6,10) 107.8308 calculate D2E/DX2 analytically ! ! A35 A(7,6,11) 109.416 calculate D2E/DX2 analytically ! ! A36 A(10,6,11) 105.4206 calculate D2E/DX2 analytically ! ! A37 A(1,7,6) 113.6687 calculate D2E/DX2 analytically ! ! A38 A(1,7,8) 107.73 calculate D2E/DX2 analytically ! ! A39 A(1,7,9) 110.2931 calculate D2E/DX2 analytically ! ! A40 A(6,7,8) 108.4694 calculate D2E/DX2 analytically ! ! A41 A(6,7,9) 110.4637 calculate D2E/DX2 analytically ! ! A42 A(8,7,9) 105.8619 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -53.7681 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,18) 68.6196 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,19) -176.7339 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 68.6196 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,18) -168.9926 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -54.3461 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -176.7339 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,18) -54.3461 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 60.3004 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,6) 70.115 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,8) -169.6677 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,9) -54.5701 calculate D2E/DX2 analytically ! ! D13 D(20,1,7,6) -52.8162 calculate D2E/DX2 analytically ! ! D14 D(20,1,7,8) 67.4011 calculate D2E/DX2 analytically ! ! D15 D(20,1,7,9) -177.5013 calculate D2E/DX2 analytically ! ! D16 D(21,1,7,6) -167.4027 calculate D2E/DX2 analytically ! ! D17 D(21,1,7,8) -47.1854 calculate D2E/DX2 analytically ! ! D18 D(21,1,7,9) 67.9123 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 70.115 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -54.5701 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) -169.6677 calculate D2E/DX2 analytically ! ! D22 D(18,2,3,4) -52.8162 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,16) -177.5013 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) 67.4011 calculate D2E/DX2 analytically ! ! D25 D(19,2,3,4) -167.4027 calculate D2E/DX2 analytically ! ! D26 D(19,2,3,16) 67.9123 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,17) -47.1854 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -84.4566 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,14) 153.1125 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,15) 38.9367 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 40.1366 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -82.2942 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,15) 163.53 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,5) 155.7445 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,14) 33.3136 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,15) -80.8622 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 38.0743 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,12) -84.4828 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,13) 161.3186 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,6) 161.3788 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,12) 38.8216 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,13) -75.3769 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,6) -84.4905 calculate D2E/DX2 analytically ! ! D44 D(15,4,5,12) 152.9524 calculate D2E/DX2 analytically ! ! D45 D(15,4,5,13) 38.7538 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,7) 38.0743 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) -84.4905 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) 161.3788 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,7) 161.3186 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,10) 38.7538 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,11) -75.3769 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,7) -84.4828 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,10) 152.9524 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,11) 38.8216 calculate D2E/DX2 analytically ! ! D55 D(5,6,7,1) -84.4566 calculate D2E/DX2 analytically ! ! D56 D(5,6,7,8) 155.7445 calculate D2E/DX2 analytically ! ! D57 D(5,6,7,9) 40.1366 calculate D2E/DX2 analytically ! ! D58 D(10,6,7,1) 38.9367 calculate D2E/DX2 analytically ! ! D59 D(10,6,7,8) -80.8622 calculate D2E/DX2 analytically ! ! D60 D(10,6,7,9) 163.53 calculate D2E/DX2 analytically ! ! D61 D(11,6,7,1) 153.1125 calculate D2E/DX2 analytically ! ! D62 D(11,6,7,8) 33.3136 calculate D2E/DX2 analytically ! ! D63 D(11,6,7,9) -82.2942 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008867 0.005732 -0.001352 2 6 0 -0.000340 -0.010553 1.534895 3 6 0 1.382071 0.000412 2.211966 4 6 0 2.131040 1.338859 2.067173 5 6 0 2.937689 1.538378 0.766771 6 6 0 2.314249 0.989003 -0.533631 7 6 0 0.787533 1.135743 -0.678424 8 1 0 0.537070 1.127216 -1.747567 9 1 0 0.457693 2.114511 -0.300179 10 1 0 2.561024 -0.077213 -0.635306 11 1 0 2.810337 1.485305 -1.378072 12 1 0 3.928385 1.078262 0.884059 13 1 0 3.123778 2.614740 0.649484 14 1 0 2.821529 1.463931 2.911614 15 1 0 1.395232 2.148984 2.168848 16 1 0 1.998690 -0.828178 1.833722 17 1 0 1.232404 -0.200596 3.281110 18 1 0 -0.567166 0.856753 1.905900 19 1 0 -0.555305 -0.898030 1.869341 20 1 0 0.381155 -0.954161 -0.372357 21 1 0 -1.054414 0.055070 -0.335799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536357 0.000000 3 C 2.614100 1.539353 0.000000 4 C 3.261171 2.578181 1.540571 0.000000 5 C 3.408990 3.408990 2.621807 1.543223 0.000000 6 C 2.578181 3.261171 3.063425 2.630617 1.543223 7 C 1.539353 2.614100 3.161773 3.063425 2.621807 8 H 2.145936 3.515378 4.202573 4.139780 3.500561 9 H 2.180350 2.844853 3.410977 3.001014 2.760561 10 H 2.648229 3.357796 3.082679 3.081159 2.172057 11 H 3.468776 4.315422 4.139229 3.514627 2.149276 12 H 4.175671 4.128436 3.067378 2.167514 1.098609 13 H 4.128436 4.175671 3.508505 2.150173 1.098609 14 H 4.315422 3.468776 2.168740 1.097952 2.149276 15 H 3.357796 2.648229 2.149045 1.099115 2.172057 16 H 2.844853 2.180350 1.099932 2.183591 2.760561 17 H 3.515378 2.145936 1.098122 2.156643 3.500561 18 H 2.161838 1.100526 2.150935 2.745679 3.747831 19 H 2.148226 1.098843 2.162872 3.501323 4.399176 20 H 1.100526 2.161838 2.931173 3.777744 3.747831 21 H 1.098843 2.148226 3.525699 4.191600 4.399176 6 7 8 9 10 6 C 0.000000 7 C 1.540571 0.000000 8 H 2.156643 1.098122 0.000000 9 H 2.183591 1.099932 1.753849 0.000000 10 H 1.099115 2.149045 2.604643 3.056136 0.000000 11 H 1.097952 2.168740 2.330772 2.663209 1.747948 12 H 2.150173 3.508505 4.292886 3.810765 2.348035 13 H 2.167514 3.067378 3.827485 2.874039 3.035456 14 H 3.514627 4.139229 5.200010 4.040618 3.876033 15 H 3.081159 3.082679 4.137482 2.641262 3.765409 16 H 3.001014 3.410977 4.334228 3.948117 2.641262 17 H 4.139780 4.202573 5.247301 4.334228 4.137482 18 H 3.777744 2.931173 3.826265 2.738444 4.137099 19 H 4.191600 3.525699 4.286832 3.848167 4.081482 20 H 2.745679 2.150935 2.499529 3.070475 2.364320 21 H 3.501323 2.162872 2.382311 2.555198 3.630233 11 12 13 14 15 11 H 0.000000 12 H 2.555964 0.000000 13 H 2.341976 1.750195 0.000000 14 H 4.289754 2.341976 2.555964 0.000000 15 H 3.876033 3.035456 2.348035 1.747948 0.000000 16 H 4.040618 2.874039 3.810765 2.663209 3.056136 17 H 5.200010 3.827485 4.292886 2.330772 2.604643 18 H 4.752585 4.615539 4.276934 3.586556 2.364320 19 H 5.249145 4.997998 5.230990 4.250671 3.630233 20 H 3.586556 4.276934 4.615539 4.752585 4.137099 21 H 4.250671 5.230990 4.997998 5.249145 4.081482 16 17 18 19 20 16 H 0.000000 17 H 1.753849 0.000000 18 H 3.070475 2.499529 0.000000 19 H 2.555198 2.382311 1.755204 0.000000 20 H 2.738444 3.826265 3.060912 2.430087 0.000000 21 H 3.848167 4.286832 2.430087 2.453600 1.755204 21 21 H 0.000000 Stoichiometry C7H14 Framework group C2[C2(C),X(C6H14)] Deg. of freedom 29 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302946 -0.705919 -1.543829 2 6 0 0.302946 0.705919 -1.543829 3 6 0 0.000000 1.580886 -0.314088 4 6 0 0.707614 1.108747 0.970329 5 6 0 -0.000000 0.000000 1.777484 6 6 0 -0.707614 -1.108747 0.970329 7 6 0 -0.000000 -1.580886 -0.314088 8 1 0 -0.334050 -2.602298 -0.539926 9 1 0 1.085849 -1.648587 -0.152228 10 1 0 -1.716951 -0.772433 0.694314 11 1 0 -0.858355 -1.965636 1.640043 12 1 0 -0.745227 0.458729 2.441671 13 1 0 0.745227 -0.458729 2.441671 14 1 0 0.858355 1.965636 1.640043 15 1 0 1.716951 0.772433 0.694314 16 1 0 -1.085849 1.648587 -0.152228 17 1 0 0.334050 2.602298 -0.539926 18 1 0 1.396098 0.627061 -1.643619 19 1 0 -0.044853 1.225980 -2.447172 20 1 0 -1.396098 -0.627061 -1.643619 21 1 0 0.044853 -1.225980 -2.447172 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0983984 2.8334339 1.6957447 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 68 symmetry adapted basis functions of A symmetry. There are 65 symmetry adapted basis functions of B symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.6519792435 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 133 RedAO= T EigKep= 3.62D-03 NBF= 68 65 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 68 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/418830/Gau-13611.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=59585556. 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) = -275.183499787 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 133 NBasis= 133 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 133 NOA= 28 NOB= 28 NVA= 105 NVB= 105 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 symmetry-blocked form, NReq=59594154. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 8.17D-15 2.78D-09 XBig12= 4.35D+01 2.20D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.17D-15 2.78D-09 XBig12= 1.70D+00 2.42D-01. 36 vectors produced by pass 2 Test12= 8.17D-15 2.78D-09 XBig12= 1.35D-02 1.57D-02. 36 vectors produced by pass 3 Test12= 8.17D-15 2.78D-09 XBig12= 5.49D-05 1.24D-03. 36 vectors produced by pass 4 Test12= 8.17D-15 2.78D-09 XBig12= 1.08D-07 4.22D-05. 27 vectors produced by pass 5 Test12= 8.17D-15 2.78D-09 XBig12= 9.04D-11 1.14D-06. 3 vectors produced by pass 6 Test12= 8.17D-15 2.78D-09 XBig12= 7.58D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 210 with 36 vectors. Isotropic polarizability for W= 0.000000 71.30 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) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17350 -10.17348 -10.17327 -10.17316 -10.17308 Alpha occ. eigenvalues -- -10.17271 -10.17266 -0.81270 -0.75018 -0.74952 Alpha occ. eigenvalues -- -0.63925 -0.63870 -0.55395 -0.53822 -0.46915 Alpha occ. eigenvalues -- -0.44679 -0.43955 -0.42178 -0.39501 -0.39154 Alpha occ. eigenvalues -- -0.36820 -0.36445 -0.32123 -0.32009 -0.31478 Alpha occ. eigenvalues -- -0.30308 -0.29734 -0.29707 Alpha virt. eigenvalues -- 0.08008 0.10886 0.11949 0.13689 0.13758 Alpha virt. eigenvalues -- 0.14361 0.16838 0.17626 0.18086 0.18497 Alpha virt. eigenvalues -- 0.18764 0.19133 0.21180 0.21438 0.23266 Alpha virt. eigenvalues -- 0.23870 0.25722 0.26468 0.29081 0.31636 Alpha virt. eigenvalues -- 0.33932 0.50556 0.52205 0.53141 0.54059 Alpha virt. eigenvalues -- 0.55357 0.57319 0.59967 0.62468 0.63675 Alpha virt. eigenvalues -- 0.65699 0.67052 0.68638 0.73114 0.75110 Alpha virt. eigenvalues -- 0.75137 0.76692 0.78513 0.84196 0.84992 Alpha virt. eigenvalues -- 0.85568 0.86675 0.86937 0.89140 0.91095 Alpha virt. eigenvalues -- 0.92623 0.93669 0.93677 0.95873 0.96938 Alpha virt. eigenvalues -- 0.98384 0.98535 1.01044 1.01661 1.05402 Alpha virt. eigenvalues -- 1.09029 1.16154 1.21353 1.33431 1.42495 Alpha virt. eigenvalues -- 1.50925 1.52695 1.55889 1.59667 1.63870 Alpha virt. eigenvalues -- 1.70662 1.70726 1.73689 1.83530 1.84143 Alpha virt. eigenvalues -- 1.87946 1.88554 1.90747 1.91985 1.96241 Alpha virt. eigenvalues -- 1.99248 2.04301 2.04488 2.07746 2.11648 Alpha virt. eigenvalues -- 2.20532 2.22797 2.24543 2.27589 2.30817 Alpha virt. eigenvalues -- 2.37061 2.37475 2.38616 2.39278 2.44811 Alpha virt. eigenvalues -- 2.46100 2.57454 2.62144 2.65846 2.66735 Alpha virt. eigenvalues -- 2.72863 2.73516 2.76838 4.08501 4.21186 Alpha virt. eigenvalues -- 4.26146 4.45198 4.49040 4.56205 4.62336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985843 0.386222 -0.043973 -0.001203 -0.000295 -0.039691 2 C 0.386222 4.985843 0.383537 -0.039691 -0.000295 -0.001203 3 C -0.043973 0.383537 5.001911 0.374089 -0.041701 0.000827 4 C -0.001203 -0.039691 0.374089 5.008676 0.375136 -0.049130 5 C -0.000295 -0.000295 -0.041701 0.375136 4.993668 0.375136 6 C -0.039691 -0.001203 0.000827 -0.049130 0.375136 5.008676 7 C 0.383537 -0.043973 -0.006686 0.000827 -0.041701 0.374089 8 H -0.033842 0.004830 0.000000 -0.000071 0.004836 -0.033823 9 H -0.040268 -0.004975 -0.000281 -0.000632 -0.005778 -0.043249 10 H -0.008534 -0.000643 0.002248 -0.002601 -0.037880 0.374894 11 H 0.004376 -0.000003 -0.000126 0.004991 -0.034046 0.368277 12 H -0.000140 -0.000168 -0.002584 -0.036977 0.371834 -0.036283 13 H -0.000168 -0.000140 0.004899 -0.036283 0.371834 -0.036977 14 H -0.000003 0.004376 -0.033576 0.368277 -0.034046 0.004991 15 H -0.000643 -0.008534 -0.046580 0.374894 -0.037880 -0.002601 16 H -0.004975 -0.040268 0.371571 -0.043249 -0.005778 -0.000632 17 H 0.004830 -0.033842 0.367688 -0.033823 0.004836 -0.000071 18 H -0.040172 0.371705 -0.043182 -0.009117 0.000056 -0.000324 19 H -0.034341 0.365677 -0.034947 0.005102 -0.000143 -0.000181 20 H 0.371705 -0.040172 -0.004757 -0.000324 0.000056 -0.009117 21 H 0.365677 -0.034341 0.005150 -0.000181 -0.000143 0.005102 7 8 9 10 11 12 1 C 0.383537 -0.033842 -0.040268 -0.008534 0.004376 -0.000140 2 C -0.043973 0.004830 -0.004975 -0.000643 -0.000003 -0.000168 3 C -0.006686 0.000000 -0.000281 0.002248 -0.000126 -0.002584 4 C 0.000827 -0.000071 -0.000632 -0.002601 0.004991 -0.036977 5 C -0.041701 0.004836 -0.005778 -0.037880 -0.034046 0.371834 6 C 0.374089 -0.033823 -0.043249 0.374894 0.368277 -0.036283 7 C 5.001911 0.367688 0.371571 -0.046580 -0.033576 0.004899 8 H 0.367688 0.616053 -0.038080 -0.000091 -0.007450 -0.000172 9 H 0.371571 -0.038080 0.615924 0.005761 0.000294 0.000062 10 H -0.046580 -0.000091 0.005761 0.615985 -0.038344 -0.008131 11 H -0.033576 -0.007450 0.000294 -0.038344 0.614423 0.000872 12 H 0.004899 -0.000172 0.000062 -0.008131 0.000872 0.617072 13 H -0.002584 -0.000124 0.002460 0.005674 -0.008293 -0.038817 14 H -0.000126 -0.000000 -0.000039 -0.000049 -0.000159 -0.008293 15 H 0.002248 -0.000042 0.001271 -0.000126 -0.000049 0.005674 16 H -0.000281 -0.000023 0.000148 0.001271 -0.000039 0.002460 17 H 0.000000 0.000005 -0.000023 -0.000042 -0.000000 -0.000124 18 H -0.004757 -0.000050 0.004028 0.000067 -0.000001 0.000008 19 H 0.005150 -0.000195 -0.000000 -0.000041 0.000005 0.000007 20 H -0.043182 -0.002589 0.005979 0.008070 0.000139 -0.000013 21 H -0.034947 -0.005138 -0.001939 0.000183 -0.000221 0.000003 13 14 15 16 17 18 1 C -0.000168 -0.000003 -0.000643 -0.004975 0.004830 -0.040172 2 C -0.000140 0.004376 -0.008534 -0.040268 -0.033842 0.371705 3 C 0.004899 -0.033576 -0.046580 0.371571 0.367688 -0.043182 4 C -0.036283 0.368277 0.374894 -0.043249 -0.033823 -0.009117 5 C 0.371834 -0.034046 -0.037880 -0.005778 0.004836 0.000056 6 C -0.036977 0.004991 -0.002601 -0.000632 -0.000071 -0.000324 7 C -0.002584 -0.000126 0.002248 -0.000281 0.000000 -0.004757 8 H -0.000124 -0.000000 -0.000042 -0.000023 0.000005 -0.000050 9 H 0.002460 -0.000039 0.001271 0.000148 -0.000023 0.004028 10 H 0.005674 -0.000049 -0.000126 0.001271 -0.000042 0.000067 11 H -0.008293 -0.000159 -0.000049 -0.000039 -0.000000 -0.000001 12 H -0.038817 -0.008293 0.005674 0.002460 -0.000124 0.000008 13 H 0.617072 0.000872 -0.008131 0.000062 -0.000172 -0.000013 14 H 0.000872 0.614423 -0.038344 0.000294 -0.007450 0.000139 15 H -0.008131 -0.038344 0.615985 0.005761 -0.000091 0.008070 16 H 0.000062 0.000294 0.005761 0.615924 -0.038080 0.005979 17 H -0.000172 -0.007450 -0.000091 -0.038080 0.616053 -0.002589 18 H -0.000013 0.000139 0.008070 0.005979 -0.002589 0.621213 19 H 0.000003 -0.000221 0.000183 -0.001939 -0.005138 -0.037650 20 H 0.000008 -0.000001 0.000067 0.004028 -0.000050 0.006040 21 H 0.000007 0.000005 -0.000041 -0.000000 -0.000195 -0.005310 19 20 21 1 C -0.034341 0.371705 0.365677 2 C 0.365677 -0.040172 -0.034341 3 C -0.034947 -0.004757 0.005150 4 C 0.005102 -0.000324 -0.000181 5 C -0.000143 0.000056 -0.000143 6 C -0.000181 -0.009117 0.005102 7 C 0.005150 -0.043182 -0.034947 8 H -0.000195 -0.002589 -0.005138 9 H -0.000000 0.005979 -0.001939 10 H -0.000041 0.008070 0.000183 11 H 0.000005 0.000139 -0.000221 12 H 0.000007 -0.000013 0.000003 13 H 0.000003 0.000008 0.000007 14 H -0.000221 -0.000001 0.000005 15 H 0.000183 0.000067 -0.000041 16 H -0.001939 0.004028 -0.000000 17 H -0.005138 -0.000050 -0.000195 18 H -0.037650 0.006040 -0.005310 19 H 0.619851 -0.005310 -0.002346 20 H -0.005310 0.621213 -0.037650 21 H -0.002346 -0.037650 0.619851 Mulliken charges: 1 1 C -0.253942 2 C -0.253942 3 C -0.253529 4 C -0.258710 5 C -0.257704 6 C -0.258710 7 C -0.253529 8 H 0.128279 9 H 0.127768 10 H 0.128907 11 H 0.128932 12 H 0.128812 13 H 0.128812 14 H 0.128932 15 H 0.128907 16 H 0.127768 17 H 0.128279 18 H 0.125861 19 H 0.126473 20 H 0.125861 21 H 0.126473 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001607 2 C -0.001607 3 C 0.002518 4 C -0.000871 5 C -0.000081 6 C -0.000871 7 C 0.002518 APT charges: 1 1 C 0.132616 2 C 0.132616 3 C 0.106732 4 C 0.113232 5 C 0.134457 6 C 0.113232 7 C 0.106732 8 H -0.066544 9 H -0.046332 10 H -0.049916 11 H -0.064628 12 H -0.065128 13 H -0.065128 14 H -0.064628 15 H -0.049916 16 H -0.046332 17 H -0.066544 18 H -0.057917 19 H -0.069343 20 H -0.057917 21 H -0.069343 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005356 2 C 0.005356 3 C -0.006145 4 C -0.001312 5 C 0.004200 6 C -0.001312 7 C -0.006145 Electronic spatial extent (au): = 822.1314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0016 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2176 YY= -46.3603 ZZ= -46.6875 XY= -0.1213 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2042 YY= 0.0615 ZZ= -0.2657 XY= -0.1213 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1714 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0310 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3872 XYZ= -0.1469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.4298 YYYY= -452.2493 ZZZZ= -526.1448 XXXY= -44.6872 XXXZ= 0.0000 YYYX= -39.2552 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -103.3438 XXZZ= -113.6535 YYZZ= -161.0328 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0246 N-N= 3.276519792435D+02 E-N=-1.290780767980D+03 KE= 2.723665523778D+02 Symmetry A KE= 1.534045795372D+02 Symmetry B KE= 1.189619728406D+02 Exact polarizability: 64.691 2.396 73.618 0.000 -0.000 75.594 Approx polarizability: 98.052 -0.645 95.846 0.000 0.000 96.248 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -21.6646 -15.7349 -9.4274 0.0006 0.0007 0.0010 Low frequencies --- 111.7929 165.6960 276.9224 Diagonal vibrational polarizability: 1.0122677 0.8826224 0.8455734 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 B A B Frequencies -- 111.7822 165.6959 276.9207 Red. masses -- 1.8171 1.9317 1.7282 Frc consts -- 0.0134 0.0312 0.0781 IR Inten -- 0.0169 0.0061 0.0653 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.03 0.11 -0.05 -0.02 -0.08 -0.06 0.01 2 6 0.05 -0.03 0.03 -0.11 0.05 -0.02 -0.08 -0.06 -0.01 3 6 -0.08 -0.03 0.01 -0.05 -0.04 0.06 0.11 0.03 -0.01 4 6 -0.04 0.09 0.03 0.09 -0.10 -0.04 -0.03 0.04 0.08 5 6 0.15 -0.07 -0.00 -0.00 0.00 0.02 0.00 -0.06 -0.00 6 6 -0.04 0.09 -0.03 -0.09 0.10 -0.04 -0.03 0.04 -0.08 7 6 -0.08 -0.03 -0.01 0.05 0.04 0.06 0.11 0.03 0.01 8 1 -0.18 0.00 0.01 0.12 0.01 0.08 0.35 -0.06 0.07 9 1 -0.09 -0.14 0.03 0.04 0.10 0.17 0.12 0.30 0.03 10 1 0.03 0.30 -0.05 0.00 0.26 -0.17 0.05 0.17 -0.21 11 1 -0.23 0.12 -0.04 -0.30 0.13 -0.06 -0.22 0.06 -0.10 12 1 0.30 -0.20 0.26 0.05 0.09 0.01 0.04 -0.14 0.10 13 1 0.30 -0.20 -0.26 -0.05 -0.09 0.01 0.04 -0.14 -0.10 14 1 -0.23 0.12 0.04 0.30 -0.13 -0.06 -0.22 0.06 0.10 15 1 0.03 0.30 0.05 -0.00 -0.26 -0.17 0.05 0.17 0.21 16 1 -0.09 -0.14 -0.03 -0.04 -0.10 0.17 0.12 0.30 -0.03 17 1 -0.18 0.00 -0.01 -0.12 -0.01 0.08 0.35 -0.06 -0.07 18 1 0.06 -0.02 0.14 -0.11 0.22 -0.17 -0.09 -0.10 -0.13 19 1 0.14 -0.03 -0.00 -0.30 0.04 0.04 -0.15 -0.03 0.03 20 1 0.06 -0.02 -0.14 0.11 -0.22 -0.17 -0.09 -0.10 0.13 21 1 0.14 -0.03 0.00 0.30 -0.04 0.04 -0.15 -0.03 -0.03 4 5 6 A B A Frequencies -- 312.0378 333.8898 393.1062 Red. masses -- 2.3719 2.9406 2.1677 Frc consts -- 0.1361 0.1931 0.1974 IR Inten -- 0.0040 0.0554 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.06 -0.06 -0.09 -0.10 -0.05 0.02 0.13 2 6 -0.09 0.06 0.06 -0.06 -0.09 0.10 0.05 -0.02 0.13 3 6 0.06 0.18 0.01 -0.01 -0.08 0.13 -0.08 0.06 0.02 4 6 0.01 0.07 -0.02 0.11 0.09 0.11 0.04 -0.01 -0.09 5 6 -0.00 0.00 -0.11 -0.03 0.14 -0.00 -0.00 0.00 -0.13 6 6 -0.01 -0.07 -0.02 0.11 0.09 -0.11 -0.04 0.01 -0.09 7 6 -0.06 -0.18 0.01 -0.01 -0.08 -0.13 0.08 -0.06 0.02 8 1 -0.28 -0.09 -0.06 -0.15 -0.06 -0.01 0.20 -0.09 0.01 9 1 -0.08 -0.43 0.05 0.00 -0.18 -0.25 0.09 0.07 0.06 10 1 -0.01 -0.10 -0.03 0.11 0.09 -0.15 0.03 0.09 -0.25 11 1 0.01 -0.00 0.07 0.05 0.13 -0.08 -0.21 0.09 -0.03 12 1 -0.01 -0.02 -0.10 -0.25 0.20 -0.27 0.02 0.04 -0.13 13 1 0.01 0.02 -0.10 -0.25 0.20 0.27 -0.02 -0.04 -0.13 14 1 -0.01 0.00 0.07 0.05 0.13 0.08 0.21 -0.09 -0.03 15 1 0.01 0.10 -0.03 0.11 0.09 0.15 -0.03 -0.09 -0.25 16 1 0.08 0.43 0.05 0.00 -0.18 0.25 -0.09 -0.07 0.06 17 1 0.28 0.09 -0.06 -0.15 -0.06 0.01 -0.20 0.09 0.01 18 1 -0.10 0.19 -0.08 -0.06 -0.12 0.11 0.07 -0.13 0.36 19 1 -0.27 -0.04 0.07 -0.01 0.01 0.14 0.28 -0.09 0.01 20 1 0.10 -0.19 -0.08 -0.06 -0.12 -0.11 -0.07 0.13 0.36 21 1 0.27 0.04 0.07 -0.01 0.01 -0.14 -0.28 0.09 0.01 7 8 9 B A A Frequencies -- 492.0527 521.7243 737.2581 Red. masses -- 1.4590 1.8537 2.8741 Frc consts -- 0.2081 0.2973 0.9204 IR Inten -- 0.2946 0.2305 0.0175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.09 0.00 0.00 -0.00 -0.06 -0.07 -0.12 2 6 -0.03 -0.05 0.09 -0.00 -0.00 -0.00 0.06 0.07 -0.12 3 6 -0.03 0.07 0.02 -0.04 0.05 -0.04 -0.02 0.17 -0.02 4 6 -0.01 -0.01 -0.03 -0.12 -0.08 -0.01 0.09 0.10 0.06 5 6 0.01 0.00 -0.00 0.00 -0.00 0.15 -0.00 0.00 0.15 6 6 -0.01 -0.01 0.03 0.12 0.08 -0.01 -0.09 -0.10 0.06 7 6 -0.03 0.07 -0.02 0.04 -0.05 -0.04 0.02 -0.17 -0.02 8 1 0.19 -0.01 0.05 -0.24 0.03 0.00 0.33 -0.28 0.01 9 1 -0.01 0.30 -0.02 0.05 -0.31 -0.17 0.03 0.16 0.02 10 1 -0.07 -0.11 0.16 0.23 0.30 -0.16 0.00 0.08 -0.05 11 1 0.17 -0.06 0.01 -0.19 0.08 -0.08 -0.33 -0.05 0.08 12 1 0.07 -0.00 0.06 -0.06 -0.08 0.14 -0.00 0.00 0.15 13 1 0.07 -0.00 -0.06 0.06 0.08 0.14 0.00 -0.00 0.15 14 1 0.17 -0.06 -0.01 0.19 -0.08 -0.08 0.33 0.05 0.08 15 1 -0.07 -0.11 -0.16 -0.23 -0.30 -0.16 -0.00 -0.08 -0.05 16 1 -0.01 0.30 0.02 -0.05 0.31 -0.17 -0.03 -0.16 0.02 17 1 0.19 -0.01 -0.05 0.24 -0.03 0.00 -0.33 0.28 0.01 18 1 -0.01 -0.20 0.37 0.01 -0.02 0.10 0.06 0.00 -0.05 19 1 0.30 -0.02 -0.01 0.09 -0.03 -0.06 0.15 0.05 -0.17 20 1 -0.01 -0.20 -0.37 -0.01 0.02 0.10 -0.06 -0.00 -0.05 21 1 0.30 -0.02 0.01 -0.09 0.03 -0.06 -0.15 -0.05 -0.17 10 11 12 B B A Frequencies -- 745.0415 819.2442 835.2245 Red. masses -- 1.2490 1.9454 2.7017 Frc consts -- 0.4085 0.7693 1.1105 IR Inten -- 1.1654 1.9953 0.8266 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.01 -0.03 -0.03 0.09 0.06 0.10 0.11 2 6 0.03 -0.04 0.01 -0.03 -0.03 -0.09 -0.06 -0.10 0.11 3 6 0.01 0.00 0.03 -0.01 0.11 -0.05 0.00 -0.05 -0.12 4 6 -0.03 0.04 0.04 0.07 0.02 0.08 0.08 0.11 -0.04 5 6 -0.05 0.06 -0.00 -0.05 -0.09 0.00 0.00 -0.00 0.17 6 6 -0.03 0.04 -0.04 0.07 0.02 -0.08 -0.08 -0.11 -0.04 7 6 0.01 0.00 -0.03 -0.01 0.11 0.05 -0.00 0.05 -0.12 8 1 -0.04 0.00 0.04 -0.30 0.21 0.03 0.03 0.09 -0.36 9 1 0.00 -0.05 0.03 -0.01 -0.18 -0.05 -0.01 0.04 -0.09 10 1 -0.17 -0.28 0.08 0.04 -0.08 -0.09 -0.03 0.01 -0.08 11 1 0.34 0.01 -0.00 0.14 -0.06 -0.16 -0.20 -0.22 -0.20 12 1 0.15 -0.16 0.37 -0.10 -0.18 -0.00 0.00 0.02 0.16 13 1 0.15 -0.16 -0.37 -0.10 -0.18 0.00 -0.00 -0.02 0.16 14 1 0.34 0.01 0.00 0.14 -0.06 0.16 0.20 0.22 -0.20 15 1 -0.17 -0.28 -0.08 0.04 -0.08 0.09 0.03 -0.01 -0.08 16 1 0.00 -0.05 -0.03 -0.01 -0.18 0.05 0.01 -0.04 -0.09 17 1 -0.04 0.00 -0.04 -0.30 0.21 -0.03 -0.03 -0.09 -0.36 18 1 0.02 0.08 -0.17 -0.03 -0.25 0.06 -0.07 -0.03 -0.04 19 1 -0.17 -0.03 0.09 0.18 -0.16 -0.25 -0.22 -0.23 0.10 20 1 0.02 0.08 0.17 -0.03 -0.25 -0.06 0.07 0.03 -0.04 21 1 -0.17 -0.03 -0.09 0.18 -0.16 0.25 0.22 0.23 0.10 13 14 15 A B A Frequencies -- 859.3791 873.9006 968.6490 Red. masses -- 1.4639 1.5979 1.9889 Frc consts -- 0.6370 0.7190 1.0995 IR Inten -- 0.6623 0.3972 1.6035 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.06 -0.06 0.07 -0.00 -0.01 0.05 -0.06 2 6 -0.07 -0.00 -0.06 -0.06 0.07 0.00 0.01 -0.05 -0.06 3 6 -0.07 -0.02 0.01 0.09 -0.06 -0.02 -0.03 -0.08 0.08 4 6 0.08 0.00 0.01 -0.01 -0.01 -0.04 -0.01 0.13 0.06 5 6 -0.00 0.00 0.04 -0.07 0.07 0.00 0.00 0.00 -0.11 6 6 -0.08 -0.00 0.01 -0.01 -0.01 0.04 0.01 -0.13 0.06 7 6 0.07 0.02 0.01 0.09 -0.06 0.02 0.03 0.08 0.08 8 1 -0.19 0.12 -0.07 -0.10 0.01 -0.05 -0.16 0.18 -0.11 9 1 0.02 -0.30 0.18 0.09 -0.22 -0.11 0.03 -0.16 -0.04 10 1 -0.14 -0.16 0.04 0.03 -0.08 -0.18 0.19 0.15 -0.24 11 1 0.10 -0.07 -0.03 -0.10 0.08 0.14 -0.40 -0.01 0.12 12 1 0.08 0.13 0.04 0.14 -0.05 0.32 -0.06 -0.12 -0.09 13 1 -0.08 -0.13 0.04 0.14 -0.05 -0.32 0.06 0.12 -0.09 14 1 -0.10 0.07 -0.03 -0.10 0.08 -0.14 0.40 0.01 0.12 15 1 0.14 0.16 0.04 0.03 -0.08 0.18 -0.19 -0.15 -0.24 16 1 -0.02 0.30 0.18 0.09 -0.22 0.11 -0.03 0.16 -0.04 17 1 0.19 -0.12 -0.07 -0.10 0.01 0.05 0.16 -0.18 -0.11 18 1 -0.03 -0.02 0.33 -0.07 -0.26 0.17 0.01 -0.05 -0.07 19 1 0.27 0.03 -0.17 0.24 0.18 -0.05 0.01 0.17 0.07 20 1 0.03 0.02 0.33 -0.07 -0.26 -0.17 -0.01 0.05 -0.07 21 1 -0.27 -0.03 -0.17 0.24 0.18 0.05 -0.01 -0.17 0.07 16 17 18 B B A Frequencies -- 971.8085 1018.3130 1024.4142 Red. masses -- 2.2255 2.1098 2.2022 Frc consts -- 1.2383 1.2890 1.3616 IR Inten -- 2.0764 0.2681 0.0094 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.11 0.03 -0.05 0.11 0.06 0.11 -0.02 2 6 0.02 -0.08 0.11 0.03 -0.05 -0.11 -0.06 -0.11 -0.02 3 6 0.07 0.12 0.02 -0.01 0.04 0.13 -0.05 0.05 -0.07 4 6 -0.01 -0.02 -0.12 -0.06 -0.05 -0.01 0.02 -0.07 0.14 5 6 -0.06 -0.05 -0.00 0.04 0.12 0.00 -0.00 0.00 -0.10 6 6 -0.01 -0.02 0.12 -0.06 -0.05 0.01 -0.02 0.07 0.14 7 6 0.07 0.12 -0.02 -0.01 0.04 -0.13 0.05 -0.05 -0.07 8 1 -0.28 0.21 0.07 0.05 0.07 -0.37 0.10 -0.04 -0.18 9 1 0.06 -0.24 -0.15 0.01 0.07 -0.24 0.06 0.02 -0.10 10 1 0.07 0.12 -0.03 -0.01 0.05 -0.04 -0.01 0.11 0.17 11 1 -0.22 -0.13 -0.07 -0.14 -0.06 -0.03 -0.02 0.24 0.36 12 1 0.06 0.09 0.05 0.19 0.22 0.09 0.04 0.04 -0.08 13 1 0.06 0.09 -0.05 0.19 0.22 -0.09 -0.04 -0.04 -0.08 14 1 -0.22 -0.13 0.07 -0.14 -0.06 0.03 0.02 -0.24 0.36 15 1 0.07 0.12 0.03 -0.01 0.05 0.04 0.01 -0.11 0.17 16 1 0.06 -0.24 0.15 0.01 0.07 0.24 -0.06 -0.02 -0.10 17 1 -0.28 0.21 -0.07 0.05 0.07 0.37 -0.10 0.04 -0.18 18 1 0.00 0.02 -0.16 0.03 -0.10 -0.06 -0.06 -0.14 -0.04 19 1 -0.22 -0.04 0.22 0.04 -0.23 -0.22 -0.07 -0.32 -0.13 20 1 0.00 0.02 0.16 0.03 -0.10 0.06 0.06 0.14 -0.04 21 1 -0.22 -0.04 -0.22 0.04 -0.23 0.22 0.07 0.32 -0.13 19 20 21 B A A Frequencies -- 1041.5233 1063.5960 1127.6005 Red. masses -- 1.3259 1.3579 2.0129 Frc consts -- 0.8474 0.9050 1.5079 IR Inten -- 0.5639 0.2424 0.0334 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.08 0.01 -0.02 -0.01 0.14 -0.06 2 6 0.01 -0.01 -0.01 -0.08 -0.01 -0.02 0.01 -0.14 -0.06 3 6 -0.05 -0.00 -0.01 0.08 -0.00 0.00 -0.01 0.05 0.11 4 6 0.08 -0.01 -0.03 -0.05 0.02 -0.02 -0.02 0.00 -0.07 5 6 -0.10 0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.06 6 6 0.08 -0.01 0.03 0.05 -0.02 -0.02 0.02 -0.00 -0.07 7 6 -0.05 -0.00 0.01 -0.08 0.00 0.00 0.01 -0.05 0.11 8 1 0.06 -0.07 0.15 0.13 -0.04 -0.08 -0.01 -0.07 0.22 9 1 0.01 0.18 -0.32 -0.12 0.13 0.34 -0.02 -0.05 0.26 10 1 0.14 -0.01 -0.20 0.08 0.25 0.19 -0.01 -0.16 -0.14 11 1 -0.12 0.05 0.07 -0.04 -0.04 -0.07 0.08 -0.03 -0.09 12 1 0.01 -0.13 0.21 -0.17 -0.28 -0.02 0.01 0.03 0.04 13 1 0.01 -0.13 -0.21 0.17 0.28 -0.02 -0.01 -0.03 0.04 14 1 -0.12 0.05 -0.07 0.04 0.04 -0.07 -0.08 0.03 -0.09 15 1 0.14 -0.01 0.20 -0.08 -0.25 0.19 0.01 0.16 -0.14 16 1 0.01 0.18 0.32 0.12 -0.13 0.34 0.02 0.05 0.26 17 1 0.06 -0.07 -0.15 -0.13 0.04 -0.08 0.01 0.07 0.22 18 1 0.05 0.36 0.14 -0.06 -0.05 0.21 -0.02 -0.28 -0.26 19 1 -0.03 -0.17 -0.08 0.14 -0.04 -0.12 -0.12 -0.31 -0.11 20 1 0.05 0.36 -0.14 0.06 0.05 0.21 0.02 0.28 -0.26 21 1 -0.03 -0.17 0.08 -0.14 0.04 -0.12 0.12 0.31 -0.11 22 23 24 B B A Frequencies -- 1144.9171 1218.0737 1233.5117 Red. masses -- 2.1476 1.5442 1.2713 Frc consts -- 1.6587 1.3499 1.1397 IR Inten -- 0.1096 1.3281 0.1459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.05 -0.02 -0.01 -0.01 0.06 -0.04 0.01 2 6 -0.01 0.00 0.05 -0.02 -0.01 0.01 -0.06 0.04 0.01 3 6 -0.04 0.03 -0.09 0.06 0.01 -0.04 0.04 -0.03 -0.01 4 6 0.01 -0.12 0.10 -0.10 0.01 0.03 -0.01 0.03 0.04 5 6 0.07 0.16 0.00 0.13 -0.02 -0.00 -0.00 0.00 -0.03 6 6 0.01 -0.12 -0.10 -0.10 0.01 -0.03 0.01 -0.03 0.04 7 6 -0.04 0.03 0.09 0.06 0.01 0.04 -0.04 0.03 -0.01 8 1 -0.05 0.02 0.14 -0.11 0.05 0.10 -0.06 -0.05 0.40 9 1 -0.06 -0.04 0.23 0.11 -0.08 -0.34 -0.00 0.11 -0.25 10 1 0.07 -0.09 -0.29 -0.15 -0.24 -0.12 0.06 -0.04 -0.16 11 1 -0.11 -0.20 -0.25 0.08 0.10 0.13 -0.11 -0.11 -0.09 12 1 0.24 0.26 0.11 -0.04 0.04 -0.22 0.09 0.14 -0.03 13 1 0.24 0.26 -0.11 -0.04 0.04 0.22 -0.09 -0.14 -0.03 14 1 -0.11 -0.20 0.25 0.08 0.10 -0.13 0.11 0.11 -0.09 15 1 0.07 -0.09 0.29 -0.15 -0.24 0.12 -0.06 0.04 -0.16 16 1 -0.06 -0.04 -0.23 0.11 -0.08 0.34 0.00 -0.11 -0.25 17 1 -0.05 0.02 -0.14 -0.11 0.05 -0.10 0.06 0.05 0.40 18 1 -0.01 0.09 0.03 0.01 0.29 0.19 -0.06 -0.07 0.11 19 1 -0.05 0.01 0.06 0.00 -0.12 -0.07 0.04 -0.30 -0.23 20 1 -0.01 0.09 -0.03 0.01 0.29 -0.19 0.06 0.07 0.11 21 1 -0.05 0.01 -0.06 0.00 -0.12 0.07 -0.04 0.30 -0.23 25 26 27 B A A Frequencies -- 1243.4730 1246.9846 1321.7099 Red. masses -- 1.1998 1.3511 1.1774 Frc consts -- 1.0930 1.2378 1.2119 IR Inten -- 0.6981 0.7266 1.5480 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 0.09 0.02 -0.01 -0.04 0.00 -0.00 2 6 0.01 -0.01 0.05 -0.09 -0.02 -0.01 0.04 -0.00 -0.00 3 6 -0.02 0.04 -0.02 0.06 0.02 0.02 0.02 -0.00 -0.02 4 6 0.02 -0.04 0.01 -0.04 -0.01 -0.02 -0.06 0.01 0.03 5 6 0.04 0.04 0.00 0.00 -0.00 0.04 0.00 0.00 -0.02 6 6 0.02 -0.04 -0.01 0.04 0.01 -0.02 0.06 -0.01 0.03 7 6 -0.02 0.04 0.02 -0.06 -0.02 0.02 -0.02 0.00 -0.02 8 1 0.02 0.10 -0.31 0.11 -0.04 -0.17 0.05 0.01 -0.14 9 1 -0.04 -0.00 0.14 -0.03 0.16 -0.13 -0.07 -0.01 0.33 10 1 0.04 -0.08 -0.16 0.04 -0.20 -0.26 0.12 0.08 -0.04 11 1 -0.05 0.28 0.39 0.01 0.15 0.15 -0.04 -0.08 -0.08 12 1 -0.14 -0.22 -0.02 0.12 0.21 0.02 0.26 0.45 -0.04 13 1 -0.14 -0.22 0.02 -0.12 -0.21 0.02 -0.26 -0.45 -0.04 14 1 -0.05 0.28 -0.39 -0.01 -0.15 0.15 0.04 0.08 -0.08 15 1 0.04 -0.08 0.16 -0.04 0.20 -0.26 -0.12 -0.08 -0.04 16 1 -0.04 -0.00 -0.14 0.03 -0.16 -0.13 0.07 0.01 0.33 17 1 0.02 0.10 0.31 -0.11 0.04 -0.17 -0.05 -0.01 -0.14 18 1 -0.01 -0.06 -0.08 -0.09 -0.20 0.08 0.06 0.20 0.02 19 1 -0.07 -0.09 0.03 0.11 0.33 0.12 -0.02 -0.08 -0.02 20 1 -0.01 -0.06 0.08 0.09 0.20 0.08 -0.06 -0.20 0.02 21 1 -0.07 -0.09 -0.03 -0.11 -0.33 0.12 0.02 0.08 -0.02 28 29 30 B A B Frequencies -- 1324.3716 1330.2597 1375.3328 Red. masses -- 1.1635 1.1185 1.2950 Frc consts -- 1.2024 1.1662 1.4432 IR Inten -- 1.4988 0.0105 0.1447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.02 -0.03 -0.03 0.00 -0.00 0.04 -0.01 2 6 -0.05 -0.00 0.02 0.03 0.03 0.00 -0.00 0.04 0.01 3 6 0.05 -0.01 -0.01 0.02 -0.03 -0.01 0.02 0.02 0.07 4 6 0.01 0.01 0.01 -0.01 0.01 -0.02 -0.00 -0.05 0.05 5 6 -0.05 -0.00 -0.00 -0.00 -0.00 0.05 -0.03 -0.02 -0.00 6 6 0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.00 -0.05 -0.05 7 6 0.05 -0.01 0.01 -0.02 0.03 -0.01 0.02 0.02 -0.07 8 1 0.04 0.06 -0.29 -0.04 0.06 -0.09 -0.08 -0.06 0.44 9 1 0.01 -0.15 0.24 -0.05 0.05 0.12 -0.02 -0.04 0.16 10 1 0.01 0.17 0.20 -0.01 -0.22 -0.25 -0.00 0.12 0.16 11 1 0.05 -0.04 -0.06 -0.02 0.27 0.32 -0.03 0.21 0.29 12 1 0.03 0.03 0.06 -0.09 -0.15 0.06 0.09 0.14 0.02 13 1 0.03 0.03 -0.06 0.09 0.15 0.06 0.09 0.14 -0.02 14 1 0.05 -0.04 0.06 0.02 -0.27 0.32 -0.03 0.21 -0.29 15 1 0.01 0.17 -0.20 0.01 0.22 -0.25 -0.00 0.12 -0.16 16 1 0.01 -0.15 -0.24 0.05 -0.05 0.12 -0.02 -0.04 -0.16 17 1 0.04 0.06 0.29 0.04 -0.06 -0.09 -0.08 -0.06 -0.44 18 1 -0.01 0.31 0.25 0.05 0.25 0.07 -0.01 -0.05 -0.02 19 1 -0.03 -0.25 -0.13 -0.01 -0.24 -0.14 -0.00 -0.21 -0.14 20 1 -0.01 0.31 -0.25 -0.05 -0.25 0.07 -0.01 -0.05 0.02 21 1 -0.03 -0.25 0.13 0.01 0.24 -0.14 -0.00 -0.21 0.14 31 32 33 A B B Frequencies -- 1396.9603 1398.7963 1406.0063 Red. masses -- 1.3656 1.3684 1.5375 Frc consts -- 1.5701 1.5775 1.7907 IR Inten -- 3.2337 1.6588 0.0529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.03 -0.00 -0.04 0.03 -0.02 -0.05 0.07 2 6 0.00 -0.01 -0.03 -0.00 -0.04 -0.03 -0.02 -0.05 -0.07 3 6 0.02 0.03 0.12 0.01 0.02 -0.04 0.02 0.03 0.09 4 6 0.00 -0.02 -0.01 -0.02 -0.07 0.05 -0.00 -0.00 -0.06 5 6 0.00 0.00 -0.00 0.01 0.10 0.00 0.05 0.06 0.00 6 6 -0.00 0.02 -0.01 -0.02 -0.07 -0.05 -0.00 -0.00 0.06 7 6 -0.02 -0.03 0.12 0.01 0.02 0.04 0.02 0.03 -0.09 8 1 0.05 0.06 -0.38 -0.05 0.03 0.05 -0.03 -0.02 0.20 9 1 0.05 0.09 -0.37 0.05 -0.02 -0.23 -0.06 -0.08 0.37 10 1 -0.01 0.04 0.06 0.00 0.32 0.37 0.03 -0.09 -0.19 11 1 0.06 -0.11 -0.17 -0.00 0.01 0.06 -0.06 -0.06 -0.03 12 1 -0.02 0.02 -0.04 -0.14 -0.23 0.06 -0.17 -0.26 -0.03 13 1 0.02 -0.02 -0.04 -0.14 -0.23 -0.06 -0.17 -0.26 0.03 14 1 -0.06 0.11 -0.17 -0.00 0.01 -0.06 -0.06 -0.06 0.03 15 1 0.01 -0.04 0.06 0.00 0.32 -0.37 0.03 -0.09 0.19 16 1 -0.05 -0.09 -0.37 0.05 -0.02 0.23 -0.06 -0.08 -0.37 17 1 -0.05 -0.06 -0.38 -0.05 0.03 -0.05 -0.03 -0.02 -0.20 18 1 0.04 0.27 0.09 0.02 0.09 -0.00 0.02 0.21 0.22 19 1 0.04 -0.18 -0.14 0.08 0.26 0.11 0.04 0.21 0.05 20 1 -0.04 -0.27 0.09 0.02 0.09 0.00 0.02 0.21 -0.22 21 1 -0.04 0.18 -0.14 0.08 0.26 -0.11 0.04 0.21 -0.05 34 35 36 A B A Frequencies -- 1413.7013 1418.0626 1421.9500 Red. masses -- 1.3917 1.3527 1.4404 Frc consts -- 1.6387 1.6027 1.7159 IR Inten -- 3.7534 6.6103 0.9300 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.03 -0.01 -0.07 0.05 0.00 -0.05 0.00 2 6 -0.01 -0.12 -0.03 -0.01 -0.07 -0.05 -0.00 0.05 0.00 3 6 0.01 0.02 -0.02 -0.01 0.02 -0.01 -0.01 -0.03 0.03 4 6 0.00 0.03 -0.04 0.02 -0.00 0.03 -0.01 0.07 -0.09 5 6 -0.00 -0.00 0.02 -0.06 -0.10 0.00 0.00 0.00 0.04 6 6 -0.00 -0.03 -0.04 0.02 -0.00 -0.03 0.01 -0.07 -0.09 7 6 -0.01 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.03 0.03 8 1 -0.07 -0.07 0.34 -0.05 0.07 -0.13 -0.02 0.05 -0.03 9 1 0.01 0.09 -0.11 -0.02 0.05 0.05 0.03 -0.05 -0.11 10 1 -0.03 0.06 0.17 0.02 -0.02 -0.04 0.01 0.26 0.35 11 1 -0.05 0.09 0.11 0.05 0.18 0.20 0.02 0.22 0.29 12 1 0.03 0.06 0.00 0.23 0.35 0.01 0.11 0.25 -0.00 13 1 -0.03 -0.06 0.00 0.23 0.35 -0.01 -0.11 -0.25 -0.00 14 1 0.05 -0.09 0.11 0.05 0.18 -0.20 -0.02 -0.22 0.29 15 1 0.03 -0.06 0.17 0.02 -0.02 0.04 -0.01 -0.26 0.35 16 1 -0.01 -0.09 -0.11 -0.02 0.05 -0.05 -0.03 0.05 -0.11 17 1 0.07 0.07 0.34 -0.05 0.07 0.13 0.02 -0.05 -0.03 18 1 0.05 0.43 0.23 0.03 0.16 0.10 -0.03 -0.21 -0.04 19 1 -0.01 0.14 0.13 0.05 0.36 0.17 -0.03 -0.11 -0.07 20 1 -0.05 -0.43 0.23 0.03 0.16 -0.10 0.03 0.21 -0.04 21 1 0.01 -0.14 0.13 0.05 0.36 -0.17 0.03 0.11 -0.07 37 38 39 B A A Frequencies -- 1511.8748 1513.5885 1516.2574 Red. masses -- 1.0833 1.0817 1.0851 Frc consts -- 1.4590 1.4600 1.4698 IR Inten -- 0.6254 0.3529 0.0061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.02 0.01 0.03 -0.01 0.01 -0.01 2 6 -0.03 -0.02 0.03 -0.02 -0.01 0.03 0.01 -0.01 -0.01 3 6 0.00 -0.00 0.01 -0.02 0.02 0.00 0.03 -0.03 0.00 4 6 0.02 0.01 0.00 0.02 0.02 -0.00 0.03 0.01 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 0.00 -0.02 6 6 0.02 0.01 -0.00 -0.02 -0.02 -0.00 -0.03 -0.01 0.00 7 6 0.00 -0.00 -0.01 0.02 -0.02 0.00 -0.03 0.03 0.00 8 1 -0.02 0.01 -0.02 -0.23 0.07 -0.00 0.34 -0.11 0.05 9 1 -0.01 0.02 0.04 0.02 0.24 0.04 -0.03 -0.34 -0.08 10 1 -0.07 -0.16 0.09 0.09 0.20 -0.11 0.10 0.18 -0.18 11 1 -0.19 0.02 -0.03 0.23 -0.02 0.04 0.28 -0.01 0.05 12 1 0.00 -0.00 -0.00 0.21 -0.10 0.29 0.13 -0.09 0.20 13 1 0.00 -0.00 0.00 -0.21 0.10 0.29 -0.13 0.09 0.20 14 1 -0.19 0.02 0.03 -0.23 0.02 0.04 -0.28 0.01 0.05 15 1 -0.07 -0.16 -0.09 -0.09 -0.20 -0.11 -0.10 -0.18 -0.18 16 1 -0.01 0.02 -0.04 -0.02 -0.24 0.04 0.03 0.34 -0.08 17 1 -0.02 0.01 0.02 0.23 -0.07 -0.00 -0.34 0.11 0.05 18 1 -0.04 0.23 -0.39 -0.03 0.09 -0.24 0.02 0.02 0.11 19 1 0.44 0.03 -0.14 0.25 0.03 -0.07 -0.09 -0.01 0.03 20 1 -0.04 0.23 0.39 0.03 -0.09 -0.24 -0.02 -0.02 0.11 21 1 0.44 0.03 0.14 -0.25 -0.03 -0.07 0.09 0.01 0.03 40 41 42 B A B Frequencies -- 1518.3072 1525.3574 1532.6207 Red. masses -- 1.0938 1.0982 1.0799 Frc consts -- 1.4856 1.5055 1.4945 IR Inten -- 4.8670 3.2378 12.5530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.02 0.02 0.04 -0.01 -0.01 -0.01 2 6 -0.00 0.00 0.01 -0.02 -0.02 0.04 -0.01 -0.01 0.01 3 6 0.03 -0.05 0.01 0.01 -0.02 -0.01 -0.02 0.02 0.00 4 6 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.04 -0.01 -0.02 5 6 0.00 0.01 0.00 -0.00 -0.00 0.05 -0.01 -0.01 0.00 6 6 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.04 -0.01 0.02 7 6 0.03 -0.05 -0.01 -0.01 0.02 -0.01 -0.02 0.02 -0.00 8 1 -0.42 0.12 -0.04 0.16 -0.05 0.06 0.20 -0.07 0.03 9 1 0.03 0.44 0.09 -0.01 -0.17 -0.02 -0.02 -0.20 -0.03 10 1 0.08 0.15 -0.12 0.03 0.05 -0.04 0.15 0.28 -0.27 11 1 0.19 -0.05 0.00 0.07 0.01 0.04 0.40 -0.04 0.05 12 1 -0.02 -0.03 0.00 -0.22 0.12 -0.30 0.01 0.02 -0.00 13 1 -0.02 -0.03 -0.00 0.22 -0.12 -0.30 0.01 0.02 0.00 14 1 0.19 -0.05 -0.00 -0.07 -0.01 0.04 0.40 -0.04 -0.05 15 1 0.08 0.15 0.12 -0.03 -0.05 -0.04 0.15 0.28 0.27 16 1 0.03 0.44 -0.09 0.01 0.17 -0.02 -0.02 -0.20 0.03 17 1 -0.42 0.12 0.04 -0.16 0.05 0.06 0.20 -0.07 -0.03 18 1 -0.01 0.02 -0.06 -0.03 0.17 -0.33 -0.02 0.08 -0.17 19 1 0.05 -0.04 -0.03 0.35 0.03 -0.09 0.18 0.01 -0.06 20 1 -0.01 0.02 0.06 0.03 -0.17 -0.33 -0.02 0.08 0.17 21 1 0.05 -0.04 0.03 -0.35 -0.03 -0.09 0.18 0.01 0.06 43 44 45 A A B Frequencies -- 1540.6125 3013.7948 3014.1480 Red. masses -- 1.0930 1.0695 1.0611 Frc consts -- 1.5284 5.7233 5.6801 IR Inten -- 0.2130 14.1374 19.8390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.05 0.00 0.02 -0.03 -0.01 -0.03 2 6 0.01 0.01 -0.02 -0.05 -0.00 0.02 -0.03 -0.01 0.03 3 6 -0.01 0.02 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 4 6 0.04 0.01 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.04 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 7 6 0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.00 8 1 -0.17 0.04 -0.00 0.02 0.07 0.02 -0.03 -0.10 -0.02 9 1 0.01 0.17 0.04 0.07 -0.01 0.01 -0.06 0.01 -0.01 10 1 0.12 0.23 -0.21 0.09 -0.03 0.03 -0.04 0.02 -0.01 11 1 0.32 -0.04 0.05 0.00 0.03 -0.02 0.00 0.00 -0.00 12 1 -0.22 0.10 -0.29 -0.01 0.01 0.01 0.01 -0.01 -0.01 13 1 0.22 -0.10 -0.29 0.01 -0.01 0.01 0.01 -0.01 0.01 14 1 -0.32 0.04 0.05 -0.00 -0.03 -0.02 0.00 0.00 0.00 15 1 -0.12 -0.23 -0.21 -0.09 0.03 0.03 -0.04 0.02 0.01 16 1 -0.01 -0.17 0.04 -0.07 0.01 0.01 -0.06 0.01 0.01 17 1 0.17 -0.04 -0.00 -0.02 -0.07 0.02 -0.03 -0.10 0.02 18 1 0.02 -0.08 0.17 0.66 -0.05 -0.05 0.52 -0.04 -0.03 19 1 -0.18 -0.00 0.06 -0.07 0.09 -0.16 -0.16 0.21 -0.37 20 1 -0.02 0.08 0.17 -0.66 0.05 -0.05 0.52 -0.04 0.03 21 1 0.18 0.00 0.06 0.07 -0.09 -0.16 -0.16 0.21 0.37 46 47 48 B A A Frequencies -- 3019.6299 3020.4202 3024.4219 Red. masses -- 1.0689 1.0602 1.0626 Frc consts -- 5.7425 5.6985 5.7267 IR Inten -- 19.7396 8.5229 2.4726 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 2 6 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 3 6 -0.03 0.02 0.00 -0.01 0.02 -0.00 0.03 -0.03 -0.00 4 6 0.03 -0.00 -0.00 -0.03 -0.01 -0.01 -0.01 0.00 -0.00 5 6 -0.02 0.01 0.00 0.00 -0.00 0.04 0.00 -0.00 0.03 6 6 0.03 -0.00 0.00 0.03 0.01 -0.01 0.01 -0.00 -0.00 7 6 -0.03 0.02 -0.00 0.01 -0.02 -0.00 -0.03 0.03 -0.00 8 1 -0.07 -0.18 -0.04 0.08 0.23 0.05 -0.11 -0.30 -0.07 9 1 0.47 -0.02 0.07 -0.20 0.00 -0.03 0.50 -0.02 0.08 10 1 -0.40 0.14 -0.11 -0.27 0.10 -0.08 -0.12 0.04 -0.03 11 1 -0.01 -0.08 0.07 -0.04 -0.27 0.22 -0.01 -0.04 0.03 12 1 0.09 -0.05 -0.08 0.29 -0.18 -0.24 0.22 -0.14 -0.18 13 1 0.09 -0.05 0.08 -0.29 0.18 -0.24 -0.22 0.14 -0.18 14 1 -0.01 -0.08 -0.07 0.04 0.27 0.22 0.01 0.04 0.03 15 1 -0.40 0.14 0.11 0.27 -0.10 -0.08 0.12 -0.04 -0.03 16 1 0.47 -0.02 -0.07 0.20 -0.00 -0.03 -0.50 0.02 0.08 17 1 -0.07 -0.18 0.04 -0.08 -0.23 0.05 0.11 0.30 -0.07 18 1 -0.07 0.01 0.01 0.04 -0.01 -0.00 0.05 -0.00 -0.01 19 1 -0.02 0.03 -0.04 -0.03 0.05 -0.08 0.05 -0.07 0.11 20 1 -0.07 0.01 -0.01 -0.04 0.01 -0.00 -0.05 0.00 -0.01 21 1 -0.02 0.03 0.04 0.03 -0.05 -0.08 -0.05 0.07 0.11 49 50 51 B A B Frequencies -- 3025.2004 3033.3059 3048.3888 Red. masses -- 1.0632 1.0679 1.0990 Frc consts -- 5.7328 5.7891 6.0170 IR Inten -- 35.7981 21.6695 10.9645 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.01 2 6 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 3 6 -0.01 0.03 -0.00 -0.01 -0.00 0.00 0.02 0.01 -0.00 4 6 -0.03 -0.01 -0.01 0.04 -0.00 -0.00 0.00 -0.03 -0.03 5 6 0.01 -0.01 -0.00 -0.00 0.00 0.04 -0.05 0.03 0.00 6 6 -0.03 -0.01 0.01 -0.04 0.00 -0.00 0.00 -0.03 0.03 7 6 -0.01 0.03 0.00 0.01 0.00 0.00 0.02 0.01 0.00 8 1 -0.12 -0.32 -0.07 -0.01 -0.04 -0.01 -0.02 -0.07 -0.02 9 1 0.29 -0.01 0.04 -0.15 0.01 -0.02 -0.16 0.01 -0.02 10 1 0.35 -0.13 0.10 0.46 -0.16 0.13 -0.12 0.04 -0.03 11 1 0.03 0.26 -0.20 0.01 0.12 -0.09 0.06 0.36 -0.28 12 1 -0.08 0.05 0.07 0.30 -0.19 -0.25 0.31 -0.19 -0.28 13 1 -0.08 0.05 -0.07 -0.30 0.19 -0.25 0.31 -0.19 0.28 14 1 0.03 0.26 0.20 -0.01 -0.12 -0.09 0.06 0.36 0.28 15 1 0.35 -0.13 -0.10 -0.46 0.16 0.13 -0.12 0.04 0.03 16 1 0.29 -0.01 -0.04 0.15 -0.01 -0.02 -0.16 0.01 0.02 17 1 -0.12 -0.32 0.07 0.01 0.04 -0.01 -0.02 -0.07 0.02 18 1 -0.09 0.01 0.01 -0.05 0.00 0.01 0.08 -0.00 -0.01 19 1 -0.03 0.05 -0.08 -0.00 0.00 0.00 0.05 -0.08 0.14 20 1 -0.09 0.01 -0.01 0.05 -0.00 0.01 0.08 -0.00 0.01 21 1 -0.03 0.05 0.08 0.00 -0.00 0.00 0.05 -0.08 -0.14 52 53 54 A B A Frequencies -- 3052.8791 3058.4570 3059.1078 Red. masses -- 1.0934 1.0978 1.1040 Frc consts -- 6.0043 6.0503 6.0871 IR Inten -- 93.4807 65.6078 31.6263 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 -0.04 0.02 0.03 -0.01 0.00 0.00 2 6 -0.03 0.03 -0.04 -0.04 0.02 -0.03 0.01 -0.00 0.00 3 6 -0.01 0.01 0.00 0.02 0.03 -0.01 0.04 0.03 -0.01 4 6 0.00 -0.01 -0.01 0.01 0.01 0.01 0.02 -0.03 -0.02 5 6 0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.01 6 6 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.02 0.03 -0.02 7 6 0.01 -0.01 0.00 0.02 0.03 0.01 -0.04 -0.03 -0.01 8 1 0.02 0.05 0.01 -0.12 -0.35 -0.08 0.12 0.36 0.08 9 1 -0.12 0.01 -0.02 -0.07 0.01 -0.01 0.37 -0.02 0.05 10 1 0.07 -0.02 0.02 -0.04 0.02 -0.02 0.27 -0.09 0.07 11 1 -0.02 -0.14 0.11 -0.02 -0.10 0.08 -0.04 -0.23 0.18 12 1 -0.04 0.02 0.03 -0.13 0.08 0.12 -0.06 0.04 0.06 13 1 0.04 -0.02 0.03 -0.13 0.08 -0.12 0.06 -0.04 0.06 14 1 0.02 0.14 0.11 -0.02 -0.10 -0.08 0.04 0.23 0.18 15 1 -0.07 0.02 0.02 -0.04 0.02 0.02 -0.27 0.09 0.07 16 1 0.12 -0.01 -0.02 -0.07 0.01 0.01 -0.37 0.02 0.05 17 1 -0.02 -0.05 0.01 -0.12 -0.35 0.08 -0.12 -0.36 0.08 18 1 0.18 -0.01 -0.02 0.30 -0.02 -0.03 -0.13 0.01 0.01 19 1 0.20 -0.30 0.52 0.14 -0.21 0.37 -0.02 0.02 -0.04 20 1 -0.18 0.01 -0.02 0.30 -0.02 0.03 0.13 -0.01 0.01 21 1 -0.20 0.30 0.52 0.14 -0.21 -0.37 0.02 -0.02 -0.04 55 56 57 B A B Frequencies -- 3064.7948 3067.1456 3076.2214 Red. masses -- 1.1015 1.0938 1.1031 Frc consts -- 6.0957 6.0628 6.1503 IR Inten -- 109.6474 5.8300 147.1324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.00 -0.01 -0.01 -0.02 0.01 0.01 2 6 -0.03 0.01 -0.01 -0.00 0.01 -0.01 -0.02 0.01 -0.01 3 6 -0.04 -0.03 0.01 0.02 0.03 -0.01 -0.02 -0.00 0.00 4 6 -0.00 -0.02 -0.01 -0.01 0.04 0.03 -0.02 0.03 0.02 5 6 0.02 -0.01 0.00 -0.00 0.00 0.01 -0.05 0.03 -0.00 6 6 -0.00 -0.02 0.01 0.01 -0.04 0.03 -0.02 0.03 -0.02 7 6 -0.04 -0.03 -0.01 -0.02 -0.03 -0.01 -0.02 -0.00 -0.00 8 1 0.12 0.38 0.08 0.13 0.39 0.09 0.02 0.05 0.01 9 1 0.32 -0.02 0.05 0.13 -0.01 0.02 0.21 -0.01 0.03 10 1 -0.02 0.00 -0.00 -0.16 0.05 -0.04 0.34 -0.11 0.09 11 1 0.03 0.19 -0.15 0.06 0.37 -0.29 -0.04 -0.24 0.19 12 1 -0.13 0.08 0.11 0.10 -0.06 -0.08 0.29 -0.18 -0.26 13 1 -0.13 0.08 -0.11 -0.10 0.06 -0.08 0.29 -0.18 0.26 14 1 0.03 0.19 0.15 -0.06 -0.37 -0.29 -0.04 -0.24 -0.19 15 1 -0.02 0.00 0.00 0.16 -0.05 -0.04 0.34 -0.11 -0.09 16 1 0.32 -0.02 -0.05 -0.13 0.01 0.02 0.21 -0.01 -0.03 17 1 0.12 0.38 -0.08 -0.13 -0.39 0.09 0.02 0.05 -0.01 18 1 0.29 -0.02 -0.03 -0.01 0.00 -0.00 0.16 -0.01 -0.02 19 1 0.06 -0.09 0.16 0.05 -0.08 0.14 0.04 -0.05 0.09 20 1 0.29 -0.02 0.03 0.01 -0.00 -0.00 0.16 -0.01 0.02 21 1 0.06 -0.09 -0.16 -0.05 0.08 0.14 0.04 -0.05 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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: 98.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 582.475523 636.944870 1064.276456 X -0.000000 0.251651 0.967818 Y -0.000000 0.967818 -0.251651 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14870 0.13598 0.08138 Rotational constants (GHZ): 3.09840 2.83343 1.69574 Zero-point vibrational energy 525303.0 (Joules/Mol) 125.55044 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.83 238.40 398.43 448.95 480.39 (Kelvin) 565.59 707.95 750.64 1060.75 1071.95 1178.71 1201.70 1236.45 1257.35 1393.67 1398.22 1465.13 1473.90 1498.52 1530.28 1622.37 1647.28 1752.54 1774.75 1789.08 1794.13 1901.65 1905.48 1913.95 1978.80 2009.91 2012.56 2022.93 2034.00 2040.28 2045.87 2175.25 2177.72 2181.56 2184.51 2194.65 2205.10 2216.60 4336.18 4336.69 4344.57 4345.71 4351.47 4352.59 4364.25 4385.95 4392.41 4400.44 4401.37 4409.56 4412.94 4426.00 Zero-point correction= 0.200077 (Hartree/Particle) Thermal correction to Energy= 0.207112 Thermal correction to Enthalpy= 0.208056 Thermal correction to Gibbs Free Energy= 0.169967 Sum of electronic and zero-point Energies= -274.983422 Sum of electronic and thermal Energies= -274.976388 Sum of electronic and thermal Enthalpies= -274.975444 Sum of electronic and thermal Free Energies= -275.013532 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.964 27.564 80.164 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.661 Rotational 0.889 2.981 26.093 Vibrational 128.187 21.603 14.410 Vibration 1 0.607 1.940 3.238 Vibration 2 0.624 1.885 2.484 Vibration 3 0.678 1.716 1.553 Vibration 4 0.700 1.651 1.352 Vibration 5 0.715 1.608 1.241 Vibration 6 0.760 1.485 0.988 Vibration 7 0.848 1.268 0.678 Vibration 8 0.877 1.202 0.606 Q Log10(Q) Ln(Q) Total Bot 0.661442D-78 -78.179508 -180.014970 Total V=0 0.707302D+14 13.849605 31.889894 Vib (Bot) 0.153971D-90 -90.812562 -209.103651 Vib (Bot) 1 0.183154D+01 0.262816 0.605156 Vib (Bot) 2 0.121793D+01 0.085621 0.197150 Vib (Bot) 3 0.695407D+00 -0.157761 -0.363259 Vib (Bot) 4 0.605274D+00 -0.218048 -0.502073 Vib (Bot) 5 0.558260D+00 -0.253164 -0.582931 Vib (Bot) 6 0.455680D+00 -0.341340 -0.785963 Vib (Bot) 7 0.336363D+00 -0.473192 -1.089564 Vib (Bot) 8 0.308895D+00 -0.510189 -1.174753 Vib (V=0) 0.164646D+02 1.216552 2.801213 Vib (V=0) 1 0.239856D+01 0.379951 0.874869 Vib (V=0) 2 0.181657D+01 0.259251 0.596948 Vib (V=0) 3 0.135650D+01 0.132419 0.304907 Vib (V=0) 4 0.128508D+01 0.108932 0.250824 Vib (V=0) 5 0.124944D+01 0.096714 0.222692 Vib (V=0) 6 0.117649D+01 0.070590 0.162539 Vib (V=0) 7 0.110261D+01 0.042422 0.097681 Vib (V=0) 8 0.108772D+01 0.036518 0.084085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381963D+08 7.582021 17.458248 Rotational 0.112469D+06 5.051033 11.630432 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001441 0.000011714 0.000009309 2 6 0.000010449 -0.000005487 -0.000009309 3 6 -0.000003254 0.000007864 -0.000008179 4 6 0.000002369 -0.000015784 -0.000003341 5 6 -0.000009995 -0.000005234 -0.000000000 6 6 -0.000011624 0.000010937 0.000003341 7 6 0.000004611 -0.000007153 0.000008179 8 1 0.000001444 0.000005303 0.000004194 9 1 -0.000001044 -0.000000247 0.000000620 10 1 0.000003202 0.000001896 -0.000008147 11 1 0.000001664 0.000001806 0.000000914 12 1 -0.000002253 0.000003504 0.000001070 13 1 0.000001597 -0.000003848 -0.000001070 14 1 0.000002432 0.000000339 -0.000000914 15 1 0.000003383 0.000001552 0.000008147 16 1 -0.000000798 -0.000000717 -0.000000620 17 1 0.000005181 -0.000001833 -0.000004194 18 1 -0.000000493 -0.000006628 -0.000002730 19 1 -0.000002222 0.000001102 0.000003339 20 1 -0.000005728 0.000003370 0.000002730 21 1 -0.000000359 -0.000002454 -0.000003339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015784 RMS 0.000005400 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009810 RMS 0.000002756 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 --- 0.00092 0.00317 0.00467 0.00502 0.01581 Eigenvalues --- 0.01590 0.03397 0.03415 0.03577 0.03843 Eigenvalues --- 0.03930 0.03938 0.04015 0.04103 0.04105 Eigenvalues --- 0.04572 0.05515 0.05556 0.06142 0.06698 Eigenvalues --- 0.07133 0.07456 0.07617 0.07637 0.08121 Eigenvalues --- 0.08180 0.08223 0.08387 0.10843 0.11011 Eigenvalues --- 0.11530 0.11845 0.17326 0.17678 0.20453 Eigenvalues --- 0.21406 0.25202 0.25299 0.26428 0.27353 Eigenvalues --- 0.27672 0.27833 0.29380 0.32239 0.32242 Eigenvalues --- 0.32438 0.32464 0.32524 0.32622 0.32836 Eigenvalues --- 0.33071 0.33119 0.33273 0.33331 0.33513 Eigenvalues --- 0.33541 0.33952 Angle between quadratic step and forces= 70.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019090 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90329 -0.00001 0.00000 -0.00006 -0.00006 2.90323 R2 2.90895 -0.00000 0.00000 -0.00003 -0.00003 2.90893 R3 2.07969 -0.00000 0.00000 -0.00001 -0.00001 2.07968 R4 2.07651 0.00000 0.00000 0.00000 0.00000 2.07652 R5 2.90895 -0.00000 0.00000 -0.00003 -0.00003 2.90893 R6 2.07969 -0.00000 0.00000 -0.00001 -0.00001 2.07968 R7 2.07651 0.00000 0.00000 0.00000 0.00000 2.07652 R8 2.91126 -0.00001 0.00000 -0.00005 -0.00005 2.91121 R9 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 R10 2.07515 -0.00000 0.00000 -0.00001 -0.00001 2.07514 R11 2.91627 -0.00001 0.00000 -0.00001 -0.00001 2.91625 R12 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R13 2.07703 0.00000 0.00000 0.00001 0.00001 2.07704 R14 2.91627 -0.00001 0.00000 -0.00001 -0.00001 2.91625 R15 2.07607 -0.00000 0.00000 -0.00001 -0.00001 2.07606 R16 2.07607 -0.00000 0.00000 -0.00001 -0.00001 2.07606 R17 2.91126 -0.00001 0.00000 -0.00005 -0.00005 2.91121 R18 2.07703 0.00000 0.00000 0.00001 0.00001 2.07704 R19 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R20 2.07515 -0.00000 0.00000 -0.00001 -0.00001 2.07514 R21 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A1 2.03166 -0.00000 0.00000 -0.00003 -0.00003 2.03163 A2 1.90274 -0.00000 0.00000 -0.00002 -0.00002 1.90272 A3 1.88609 0.00000 0.00000 0.00005 0.00005 1.88615 A4 1.88457 0.00000 0.00000 0.00005 0.00005 1.88461 A5 1.90227 0.00000 0.00000 -0.00000 -0.00000 1.90227 A6 1.84810 -0.00000 0.00000 -0.00005 -0.00005 1.84806 A7 2.03166 -0.00000 0.00000 -0.00003 -0.00003 2.03163 A8 1.90274 -0.00000 0.00000 -0.00002 -0.00002 1.90272 A9 1.88609 0.00000 0.00000 0.00005 0.00005 1.88615 A10 1.88457 0.00000 0.00000 0.00005 0.00005 1.88461 A11 1.90227 0.00000 0.00000 -0.00000 -0.00000 1.90227 A12 1.84810 -0.00000 0.00000 -0.00005 -0.00005 1.84806 A13 1.98389 0.00000 0.00000 0.00007 0.00007 1.98397 A14 1.92498 -0.00000 0.00000 -0.00003 -0.00003 1.92495 A15 1.88024 0.00000 0.00000 0.00002 0.00002 1.88026 A16 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92795 A17 1.89315 -0.00000 0.00000 -0.00005 -0.00005 1.89310 A18 1.84764 -0.00000 0.00000 -0.00002 -0.00002 1.84761 A19 2.03269 -0.00000 0.00000 0.00005 0.00005 2.03273 A20 1.90967 0.00000 0.00000 -0.00001 -0.00001 1.90966 A21 1.88200 -0.00000 0.00000 0.00002 0.00002 1.88202 A22 1.88036 -0.00000 0.00000 -0.00005 -0.00005 1.88031 A23 1.90984 0.00000 0.00000 0.00004 0.00004 1.90988 A24 1.83994 -0.00000 0.00000 -0.00006 -0.00006 1.83988 A25 2.04078 0.00000 0.00000 0.00012 0.00012 2.04090 A26 1.90419 -0.00000 0.00000 -0.00004 -0.00004 1.90415 A27 1.88091 0.00000 0.00000 -0.00000 -0.00000 1.88091 A28 1.88091 0.00000 0.00000 -0.00000 -0.00000 1.88091 A29 1.90419 -0.00000 0.00000 -0.00004 -0.00004 1.90415 A30 1.84314 -0.00000 0.00000 -0.00005 -0.00005 1.84309 A31 2.03269 -0.00000 0.00000 0.00005 0.00005 2.03273 A32 1.90984 0.00000 0.00000 0.00004 0.00004 1.90988 A33 1.88036 -0.00000 0.00000 -0.00005 -0.00005 1.88031 A34 1.88200 -0.00000 0.00000 0.00002 0.00002 1.88202 A35 1.90967 0.00000 0.00000 -0.00001 -0.00001 1.90966 A36 1.83994 -0.00000 0.00000 -0.00006 -0.00006 1.83988 A37 1.98389 0.00000 0.00000 0.00007 0.00007 1.98397 A38 1.88024 0.00000 0.00000 0.00002 0.00002 1.88026 A39 1.92498 -0.00000 0.00000 -0.00003 -0.00003 1.92495 A40 1.89315 -0.00000 0.00000 -0.00005 -0.00005 1.89310 A41 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92795 A42 1.84764 -0.00000 0.00000 -0.00002 -0.00002 1.84761 D1 -0.93843 0.00000 0.00000 -0.00024 -0.00024 -0.93867 D2 1.19764 0.00000 0.00000 -0.00022 -0.00022 1.19742 D3 -3.08459 -0.00000 0.00000 -0.00025 -0.00025 -3.08484 D4 1.19764 0.00000 0.00000 -0.00022 -0.00022 1.19742 D5 -2.94948 0.00000 0.00000 -0.00020 -0.00020 -2.94967 D6 -0.94852 0.00000 0.00000 -0.00023 -0.00023 -0.94875 D7 -3.08459 -0.00000 0.00000 -0.00025 -0.00025 -3.08484 D8 -0.94852 0.00000 0.00000 -0.00023 -0.00023 -0.94875 D9 1.05244 -0.00000 0.00000 -0.00027 -0.00027 1.05217 D10 1.22374 0.00000 0.00000 0.00010 0.00010 1.22384 D11 -2.96126 -0.00000 0.00000 0.00010 0.00010 -2.96116 D12 -0.95243 -0.00000 0.00000 0.00007 0.00007 -0.95235 D13 -0.92182 0.00000 0.00000 0.00012 0.00012 -0.92170 D14 1.17637 0.00000 0.00000 0.00012 0.00012 1.17649 D15 -3.09798 0.00000 0.00000 0.00009 0.00009 -3.09789 D16 -2.92173 0.00000 0.00000 0.00015 0.00015 -2.92158 D17 -0.82354 0.00000 0.00000 0.00015 0.00015 -0.82339 D18 1.18529 0.00000 0.00000 0.00012 0.00012 1.18541 D19 1.22374 0.00000 0.00000 0.00010 0.00010 1.22384 D20 -0.95243 -0.00000 0.00000 0.00007 0.00007 -0.95235 D21 -2.96126 -0.00000 0.00000 0.00010 0.00010 -2.96116 D22 -0.92182 0.00000 0.00000 0.00012 0.00012 -0.92170 D23 -3.09798 0.00000 0.00000 0.00009 0.00009 -3.09789 D24 1.17637 0.00000 0.00000 0.00012 0.00012 1.17649 D25 -2.92173 0.00000 0.00000 0.00015 0.00015 -2.92158 D26 1.18529 0.00000 0.00000 0.00012 0.00012 1.18541 D27 -0.82354 0.00000 0.00000 0.00015 0.00015 -0.82339 D28 -1.47405 0.00000 0.00000 0.00023 0.00023 -1.47382 D29 2.67232 0.00000 0.00000 0.00026 0.00026 2.67258 D30 0.67957 0.00000 0.00000 0.00033 0.00033 0.67990 D31 0.70052 0.00000 0.00000 0.00025 0.00025 0.70076 D32 -1.43630 0.00000 0.00000 0.00028 0.00028 -1.43602 D33 2.85414 0.00000 0.00000 0.00035 0.00035 2.85448 D34 2.71825 -0.00000 0.00000 0.00019 0.00019 2.71844 D35 0.58143 -0.00000 0.00000 0.00022 0.00022 0.58166 D36 -1.41131 0.00000 0.00000 0.00029 0.00029 -1.41102 D37 0.66452 -0.00000 0.00000 -0.00015 -0.00015 0.66437 D38 -1.47450 -0.00000 0.00000 -0.00020 -0.00020 -1.47470 D39 2.81554 -0.00000 0.00000 -0.00012 -0.00012 2.81542 D40 2.81659 0.00000 0.00000 -0.00016 -0.00016 2.81643 D41 0.67757 -0.00000 0.00000 -0.00022 -0.00022 0.67735 D42 -1.31558 0.00000 0.00000 -0.00014 -0.00014 -1.31571 D43 -1.47464 -0.00000 0.00000 -0.00024 -0.00024 -1.47488 D44 2.66952 -0.00000 0.00000 -0.00029 -0.00029 2.66923 D45 0.67638 -0.00000 0.00000 -0.00021 -0.00021 0.67617 D46 0.66452 -0.00000 0.00000 -0.00015 -0.00015 0.66437 D47 -1.47464 -0.00000 0.00000 -0.00024 -0.00024 -1.47488 D48 2.81659 0.00000 0.00000 -0.00016 -0.00016 2.81643 D49 2.81554 -0.00000 0.00000 -0.00012 -0.00012 2.81542 D50 0.67638 -0.00000 0.00000 -0.00021 -0.00021 0.67617 D51 -1.31558 0.00000 0.00000 -0.00014 -0.00014 -1.31571 D52 -1.47450 -0.00000 0.00000 -0.00020 -0.00020 -1.47470 D53 2.66952 -0.00000 0.00000 -0.00029 -0.00029 2.66923 D54 0.67757 -0.00000 0.00000 -0.00022 -0.00022 0.67735 D55 -1.47405 0.00000 0.00000 0.00023 0.00023 -1.47382 D56 2.71825 -0.00000 0.00000 0.00019 0.00019 2.71844 D57 0.70052 0.00000 0.00000 0.00025 0.00025 0.70076 D58 0.67957 0.00000 0.00000 0.00033 0.00033 0.67990 D59 -1.41131 0.00000 0.00000 0.00029 0.00029 -1.41102 D60 2.85414 0.00000 0.00000 0.00035 0.00035 2.85448 D61 2.67232 0.00000 0.00000 0.00026 0.00026 2.67258 D62 0.58143 -0.00000 0.00000 0.00022 0.00022 0.58166 D63 -1.43630 0.00000 0.00000 0.00028 0.00028 -1.43602 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-8.759674D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5364 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5394 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1005 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5394 -DE/DX = 0.0 ! ! R6 R(2,18) 1.1005 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0988 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5406 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0999 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0981 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5432 -DE/DX = 0.0 ! ! R12 R(4,14) 1.098 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0991 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5432 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0986 -DE/DX = 0.0 ! ! R16 R(5,13) 1.0986 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5406 -DE/DX = 0.0 ! ! R18 R(6,10) 1.0991 -DE/DX = 0.0 ! ! R19 R(6,11) 1.098 -DE/DX = 0.0 ! ! R20 R(7,8) 1.0981 -DE/DX = 0.0 ! ! R21 R(7,9) 1.0999 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.4054 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.0189 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.0652 -DE/DX = 0.0 ! ! A4 A(7,1,20) 107.9778 -DE/DX = 0.0 ! ! A5 A(7,1,21) 108.992 -DE/DX = 0.0 ! ! A6 A(20,1,21) 105.8884 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4054 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.0189 -DE/DX = 0.0 ! ! A9 A(1,2,19) 108.0652 -DE/DX = 0.0 ! ! A10 A(3,2,18) 107.9778 -DE/DX = 0.0 ! ! A11 A(3,2,19) 108.992 -DE/DX = 0.0 ! ! A12 A(18,2,19) 105.8884 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6687 -DE/DX = 0.0 ! ! A14 A(2,3,16) 110.2931 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.73 -DE/DX = 0.0 ! ! A16 A(4,3,16) 110.4637 -DE/DX = 0.0 ! ! A17 A(4,3,17) 108.4694 -DE/DX = 0.0 ! ! A18 A(16,3,17) 105.8619 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.4644 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.416 -DE/DX = 0.0 ! ! A21 A(3,4,15) 107.8308 -DE/DX = 0.0 ! ! A22 A(5,4,14) 107.7365 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.4257 -DE/DX = 0.0 ! ! A24 A(14,4,15) 105.4206 -DE/DX = 0.0 ! ! A25 A(4,5,6) 116.9283 -DE/DX = 0.0 ! ! A26 A(4,5,12) 109.102 -DE/DX = 0.0 ! ! A27 A(4,5,13) 107.7684 -DE/DX = 0.0 ! ! A28 A(6,5,12) 107.7684 -DE/DX = 0.0 ! ! A29 A(6,5,13) 109.102 -DE/DX = 0.0 ! ! A30 A(12,5,13) 105.604 -DE/DX = 0.0 ! ! A31 A(5,6,7) 116.4644 -DE/DX = 0.0 ! ! A32 A(5,6,10) 109.4257 -DE/DX = 0.0 ! ! A33 A(5,6,11) 107.7365 -DE/DX = 0.0 ! ! A34 A(7,6,10) 107.8308 -DE/DX = 0.0 ! ! A35 A(7,6,11) 109.416 -DE/DX = 0.0 ! ! A36 A(10,6,11) 105.4206 -DE/DX = 0.0 ! ! A37 A(1,7,6) 113.6687 -DE/DX = 0.0 ! ! A38 A(1,7,8) 107.73 -DE/DX = 0.0 ! ! A39 A(1,7,9) 110.2931 -DE/DX = 0.0 ! ! A40 A(6,7,8) 108.4694 -DE/DX = 0.0 ! ! A41 A(6,7,9) 110.4637 -DE/DX = 0.0 ! ! A42 A(8,7,9) 105.8619 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -53.7681 -DE/DX = 0.0 ! ! D2 D(7,1,2,18) 68.6196 -DE/DX = 0.0 ! ! D3 D(7,1,2,19) -176.7339 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 68.6196 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -168.9926 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -54.3461 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -176.7339 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -54.3461 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 60.3004 -DE/DX = 0.0 ! ! D10 D(2,1,7,6) 70.115 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -169.6677 -DE/DX = 0.0 ! ! D12 D(2,1,7,9) -54.5701 -DE/DX = 0.0 ! ! D13 D(20,1,7,6) -52.8162 -DE/DX = 0.0 ! ! D14 D(20,1,7,8) 67.4011 -DE/DX = 0.0 ! ! D15 D(20,1,7,9) -177.5013 -DE/DX = 0.0 ! ! D16 D(21,1,7,6) -167.4027 -DE/DX = 0.0 ! ! D17 D(21,1,7,8) -47.1854 -DE/DX = 0.0 ! ! D18 D(21,1,7,9) 67.9123 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 70.115 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -54.5701 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) -169.6677 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -52.8162 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) -177.5013 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 67.4011 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) -167.4027 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 67.9123 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -47.1854 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -84.4566 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 153.1125 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) 38.9367 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 40.1366 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -82.2942 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) 163.53 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) 155.7445 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) 33.3136 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) -80.8622 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 38.0743 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -84.4828 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) 161.3186 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) 161.3788 -DE/DX = 0.0 ! ! D41 D(14,4,5,12) 38.8216 -DE/DX = 0.0 ! ! D42 D(14,4,5,13) -75.3769 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) -84.4905 -DE/DX = 0.0 ! ! D44 D(15,4,5,12) 152.9524 -DE/DX = 0.0 ! ! D45 D(15,4,5,13) 38.7538 -DE/DX = 0.0 ! ! D46 D(4,5,6,7) 38.0743 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) -84.4905 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 161.3788 -DE/DX = 0.0 ! ! D49 D(12,5,6,7) 161.3186 -DE/DX = 0.0 ! ! D50 D(12,5,6,10) 38.7538 -DE/DX = 0.0 ! ! D51 D(12,5,6,11) -75.3769 -DE/DX = 0.0 ! ! D52 D(13,5,6,7) -84.4828 -DE/DX = 0.0 ! ! D53 D(13,5,6,10) 152.9524 -DE/DX = 0.0 ! ! D54 D(13,5,6,11) 38.8216 -DE/DX = 0.0 ! ! D55 D(5,6,7,1) -84.4566 -DE/DX = 0.0 ! ! D56 D(5,6,7,8) 155.7445 -DE/DX = 0.0 ! ! D57 D(5,6,7,9) 40.1366 -DE/DX = 0.0 ! ! D58 D(10,6,7,1) 38.9367 -DE/DX = 0.0 ! ! D59 D(10,6,7,8) -80.8622 -DE/DX = 0.0 ! ! D60 D(10,6,7,9) 163.53 -DE/DX = 0.0 ! ! D61 D(11,6,7,1) 153.1125 -DE/DX = 0.0 ! ! D62 D(11,6,7,8) 33.3136 -DE/DX = 0.0 ! ! D63 D(11,6,7,9) -82.2942 -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 0.621660D-03 0.158010D-02 0.527065D-02 x 0.550718D-03 0.139979D-02 0.466918D-02 y 0.288394D-03 0.733025D-03 0.244511D-02 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.713010D+02 0.105657D+02 0.117559D+02 aniso 0.108845D+02 0.161291D+01 0.179461D+01 xx 0.731813D+02 0.108443D+02 0.120660D+02 yx 0.460809D+01 0.682849D+00 0.759772D+00 yy 0.667948D+02 0.989797D+01 0.110130D+02 zx 0.788331D+00 0.116819D+00 0.129978D+00 zy -0.150540D+01 -0.223077D+00 -0.248207D+00 zz 0.739269D+02 0.109548D+02 0.121889D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00579377 0.01657240 -0.00982001 6 -2.56147141 -1.36097088 -0.00982001 6 -3.14124054 -3.01187939 2.31405319 6 -3.63371109 -1.48164692 4.74124952 6 -1.28363259 -0.67219924 6.26655123 6 1.06644591 0.13724845 4.74124952 6 0.57397536 1.66748092 2.31405319 1 2.26856349 2.78662658 1.88728263 1 -0.95350796 3.04359444 2.61992417 1 2.16506295 -1.54650325 4.21965673 1 2.29642040 1.22829909 6.00682601 1 -0.71973758 -2.22678250 7.52168342 1 -1.84752760 0.88238402 7.52168342 1 -4.86368558 -2.57269757 6.00682601 1 -4.73232813 0.20210477 4.21965673 1 -1.61375723 -4.38799292 2.61992417 1 -4.83582868 -4.13102506 1.88728263 1 -4.08665292 0.04023638 -0.19839498 1 -2.65782841 -2.53932935 -1.71689071 1 1.51938774 -1.38463486 -0.19839498 1 0.09056323 1.19493087 -1.71689071 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.621660D-03 0.158010D-02 0.527065D-02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.621660D-03 0.158010D-02 0.527065D-02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.713010D+02 0.105657D+02 0.117559D+02 aniso 0.108845D+02 0.161291D+01 0.179461D+01 xx 0.704759D+02 0.104435D+02 0.116199D+02 yx 0.489070D+01 0.724727D+00 0.806367D+00 yy 0.678327D+02 0.100518D+02 0.111841D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.755944D+02 0.112019D+02 0.124638D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C7H14\BESSELMAN\06-Oct-2019\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C7H14 cycloheptane\\0,1\C,-0.0088674324,0.0057316676,-0.0013523087\ C,-0.0003395934,-0.0105531066,1.5348945161\C,1.3820714359,0.0004123456 ,2.2119660361\C,2.1310404624,1.338859199,2.067173326\C,2.9376892753,1. 5383782758,0.7667711048\C,2.3142492512,0.9890034453,-0.533631117\C,0.7 875331801,1.13574342,-0.6784238278\H,0.5370697587,1.1272157077,-1.7475 673684\H,0.457692865,2.1145109816,-0.3001793801\H,2.5610238137,-0.0772 133945,-0.6353056185\H,2.8103365241,1.4853052463,-1.3780719091\H,3.928 3846662,1.078262021,0.8840587087\H,3.1237778105,2.6147403815,0.6494835 013\H,2.8215294585,1.4639312003,2.9116141186\H,1.3952321465,2.14898397 74,2.1688478274\H,1.9986895568,-0.8281784257,1.8337215884\H,1.23240430 71,-0.2005961075,3.2811095765\H,-0.5671657867,0.8567533488,1.905899634 \H,-0.5553046409,-0.8980299543,1.8693413147\H,0.3811550799,-0.95416148 31,-0.3723574266\H,-1.0544137657,0.0550695196,-0.3357991079\\Version=E S64L-G16RevC.01\State=1-A\HF=-275.1834998\RMSD=3.265e-09\RMSF=5.400e-0 6\ZeroPoint=0.2000774\Thermal=0.2071116\ETot=-274.9763882\HTot=-274.97 5444\GTot=-275.0135324\Dipole=0.0005507,0.0002884,0.\DipoleDeriv=0.114 7369,-0.0194161,-0.0179949,0.0108221,0.1520163,0.0232915,-0.0121153,0. 011434,0.1310947,0.1358989,-0.0038425,-0.0088947,-0.0340806,0.1308543, 0.0280569,-0.0024975,0.0164705,0.1310947,0.1075854,-0.0178894,0.005773 1,-0.0094265,0.1133847,-0.0152027,-0.0083548,0.0076523,0.0992254,0.114 1888,-0.0269063,-0.0134317,-0.0026602,0.1098587,0.007587,-0.0007841,-0 .0108424,0.1156481,0.1352875,-0.0121673,0.0016548,-0.0121673,0.1521505 ,-0.00316,0.0057226,-0.0109278,0.1159336,0.0974217,0.0089588,0.0014143 ,-0.0152873,0.1266258,0.0153614,0.0093584,-0.0055311,0.1156481,0.09871 51,-0.0032798,0.0092075,-0.0117427,0.1222549,-0.0134042,-0.001531,0.01 12257,0.0992254,-0.0281255,-0.0239762,-0.046299,-0.0258096,0.0356915,0 .0112657,-0.0597107,0.0306589,-0.2071986,-0.0242719,0.0366304,0.029011 6,0.0398809,-0.1456722,-0.0404921,0.0446881,-0.0771844,0.0309476,0.000 0106,0.024213,-0.0285342,0.0476257,-0.1659868,-0.0522767,-0.0371562,-0 .0194089,0.0162288,-0.0609281,-0.063916,0.0637418,-0.0688127,0.00809,0 .0803425,0.079847,0.0588105,-0.1410459,-0.1772984,0.0489558,-0.013633, 0.093275,0.006066,-0.0012578,-0.0406461,-0.0017379,-0.0241528,0.013165 8,-0.0387102,0.0087989,-0.0830294,-0.1843982,0.0104891,0.0245795,0.032 4187,-0.0241528,-0.0764383,-0.0580646,-0.1023424,-0.0531679,0.0236003, -0.0066307,-0.0938176,-0.0321323,-0.1410459,-0.0785027,0.1020328,0.059 2206,0.0786201,-0.0874734,-0.0063222,0.0371162,0.0194853,0.0162288,-0. 0704687,0.0718937,0.0167578,0.0686432,-0.0994754,-0.0469091,0.0379876, -0.0806932,0.0309476,-0.0083193,-0.0395346,0.0171111,-0.0377012,0.0158 853,0.0444716,0.00881,0.0665411,-0.2071986,-0.0350189,0.0693465,0.0140 984,0.1159877,-0.0989483,-0.0782817,0.0127861,-0.0494365,-0.0397829,-0 .0625066,-0.1103079,0.0205211,-0.1276462,-0.1065913,0.0739779,0.027446 8,0.0601592,-0.0389311,0.0085569,0.0857912,0.0563126,0.03915,-0.142524 ,-0.0561754,0.0333511,-0.0386672,-0.0397829,-0.2036892,-0.0298114,-0.0 724937,-0.0124732,0.0345914,0.0252689,-0.0650802,0.0117056,-0.0389311\ Polar=73.1812947,4.608091,66.7947945,0.788331,-1.505398,73.9269284\Qua drupole=-0.1117122,0.1154101,-0.0036979,-0.1638769,0.0098639,-0.018836 1\PG=C02 [C2(C1),X(C6H14)]\NImag=0\\0.57217625,-0.04088299,0.52805487, 0.01505243,0.02760282,0.47656735,-0.08427927,-0.00122198,0.00375926,0. 50408931,-0.00126192,-0.08255800,-0.00142536,0.00629894,0.59614181,-0. 00096962,-0.00390173,-0.18558740,-0.03126133,0.00334972,0.47656735,0.0 0326941,0.00065619,-0.00550107,-0.16331865,0.00249630,-0.03433041,0.48 209856,0.00149114,0.00004643,0.00092672,0.00042862,-0.08037439,0.00271 540,-0.04698953,0.51535322,-0.03289682,0.00054117,-0.01434686,-0.04043 825,0.00040259,-0.10100758,-0.04063195,0.01071413,0.56887400,0.0008472 9,0.00011710,0.00052851,-0.01799951,-0.02714458,0.00303070,-0.10159328 ,-0.03880072,0.00689717,0.54985983,0.00053796,-0.00003198,-0.00051432, -0.00622528,-0.00187460,-0.00387429,-0.04246452,-0.15879575,0.00795950 ,-0.04177678,0.50572237,-0.00043190,-0.00057934,0.00100510,-0.00709764 ,-0.01535824,0.00284718,0.00182858,0.00471261,-0.08204166,0.04930098,0 .01607545,0.50980000,-0.00007875,-0.00012554,-0.00089638,-0.00064386,0 .00016855,0.00067671,-0.00674907,-0.00235641,0.01212058,-0.11137327,-0 .00526118,0.04785294,0.53742107,-0.00022305,-0.00067366,-0.00020215,0. 00026606,-0.00010855,0.00062163,-0.01371443,-0.00358722,0.02783591,-0. 00856636,-0.08210100,0.00806289,-0.02756938,0.57563035,0.00045433,-0.0 0067094,0.00131599,0.00029270,-0.00075559,0.00131599,0.00147241,0.0071 2517,-0.00176602,0.04219059,0.00537005,-0.14836472,0.00557061,-0.01063 764,0.45024020,-0.02272810,-0.00294853,0.00145822,0.00055994,0.0007370 9,0.00012171,0.00183807,-0.00035202,0.00049307,0.01149948,0.00773690,0 .01142287,-0.09807085,-0.01447930,-0.02844459,0.48092516,-0.02386783,0 .00285399,-0.00469776,0.00031622,0.00025537,-0.00072735,0.00000975,0.0 0218552,0.00086428,0.00512030,0.00258988,0.00508606,-0.01778448,-0.095 40341,-0.03161944,0.00599260,0.57465704,0.01666618,-0.00291385,0.00284 718,0.00072218,0.00002502,0.00100510,-0.00095236,0.00065021,0.00082269 ,-0.01068662,-0.00649201,-0.02571581,-0.03388307,-0.03473977,-0.148364 72,-0.04129368,-0.03136621,0.50980000,-0.10591355,-0.03935116,0.017321 88,0.00209731,0.00230337,0.00237157,0.00108565,0.00080642,-0.00043888, 0.00191257,-0.00040364,0.00000800,-0.01213664,0.00137700,-0.00669510,- 0.17828317,0.01434276,-0.00491499,0.46056796,-0.03728348,-0.13777949,0 .02976413,0.00146842,0.00121854,0.00504937,0.00093012,-0.00011771,-0.0 0026899,-0.00004188,0.00211103,0.00115312,-0.00998103,0.00180035,0.002 84809,0.01067896,-0.08210586,0.00118120,-0.03206956,0.53688381,0.02270 174,0.03346707,-0.10100758,0.01829242,0.02734741,-0.01434686,0.0004710 7,0.00020753,0.00134604,-0.00099122,0.00008700,0.00082269,-0.02978300, 0.00589228,-0.00176602,-0.01047068,-0.00113551,-0.08204166,0.01433661, 0.03949949,0.56887400,0.00201533,-0.00012586,0.01887722,-0.00124767,-0 .00335542,0.00048293,-0.00027289,-0.00012054,-0.00001848,-0.00014182,0 .00017297,0.00083424,-0.00567371,0.00302302,0.00118813,-0.01097314,-0. 00362417,-0.03317601,-0.05898111,0.00117888,-0.05594922,0.07125302,0.0 0417391,-0.00043783,0.02774358,-0.00279136,-0.00400269,0.00021377,-0.0 0024612,-0.00002347,-0.00028511,0.00007253,-0.00053108,-0.00011904,0.0 0006566,0.00061476,-0.00050647,0.00055037,-0.00004028,0.00362885,0.001 31117,-0.05077926,-0.00507616,0.00383394,0.05200416,-0.00236138,-0.000 65639,-0.01545434,0.00213388,0.00347520,0.00106907,0.00017402,-0.00021 070,0.00047557,0.00015587,-0.00000329,0.00041865,-0.00061602,0.0007514 9,0.00118921,0.00052240,-0.00038304,-0.00227074,-0.05606135,-0.0051934 2,-0.29116507,0.05889524,0.00338761,0.31570776,0.00542401,-0.01607705, -0.00663017,0.00074355,0.00055851,-0.00074747,-0.00003021,0.00018805,0 .00012901,-0.00005645,0.00015414,-0.00030737,0.00212769,0.00041927,0.0 0070318,-0.01040690,0.03076344,0.01085311,-0.07138618,0.06545701,0.026 08623,0.00207169,-0.00688301,-0.00218465,0.07868924,0.00741791,-0.0230 9396,-0.00893034,0.00096431,0.00105351,-0.00126478,-0.00023203,-0.0001 0637,0.00033103,0.00041194,-0.00051081,-0.00030245,-0.00004399,0.00071 949,-0.00049074,0.00142031,-0.00244023,-0.00054226,0.06522648,-0.24476 031,-0.07821197,-0.00034720,-0.00011664,-0.00096476,-0.07142387,0.2687 8349,-0.00491814,0.01452430,0.00551441,-0.00092626,0.00031132,0.001242 81,-0.00010361,0.00017038,-0.00012434,-0.00002368,0.00009835,-0.000267 70,-0.00028129,0.00038823,0.00030378,-0.00176995,0.00439838,0.00150360 ,0.02660205,-0.07928570,-0.08224654,0.00999103,-0.02977500,-0.01171227 ,-0.02898317,0.08648801,0.08572166,0.00139175,0.00280306,0.00043292,-0 .00021230,-0.00025626,0.00017873,0.00001902,0.00028412,0.00000688,-0.0 0012490,0.00023153,0.00037594,0.00025209,-0.01420211,-0.00237371,-0.05 953564,0.05429953,0.00611943,-0.01232087,0.03314433,0.00414311,0.00027 186,-0.00026480,-0.00038360,-0.00663756,0.00052973,-0.00127086,0.07194 537,-0.00201490,0.00064352,0.00033091,0.00014793,0.00031499,-0.0000278 7,0.00061292,-0.00097811,0.00001230,-0.00052411,-0.00009077,0.00019945 ,0.00095689,-0.01111632,-0.00095455,0.05430843,-0.28585182,-0.01902325 ,0.00193299,-0.00476053,-0.00075815,0.00048528,-0.00012285,0.00020102, 0.00059928,0.00091557,0.00095030,-0.05784619,0.31213626,0.00045708,-0. 00032269,0.00038000,0.00010368,0.00004197,0.00003126,0.00036895,-0.000 19427,-0.00036189,-0.00049851,-0.00058620,0.00096862,0.00399536,-0.029 72467,-0.00290637,0.00527614,-0.01793686,-0.05263752,0.00020471,0.0015 3829,0.00076570,0.00033054,0.00006223,-0.00011695,-0.00006449,-0.00027 798,0.00047034,-0.00203343,0.02191255,0.05441015,-0.00566760,0.0031857 4,-0.00152388,-0.00008387,-0.00003006,-0.00055197,-0.00028266,-0.00000 588,-0.00010399,-0.00084255,-0.00065823,-0.00130857,0.00629668,0.00479 383,-0.01089498,-0.09828821,-0.05064559,0.08773049,-0.01650661,-0.0182 5390,0.02373593,0.00113656,-0.00053691,-0.00010732,0.00003778,0.000560 38,0.00015343,0.00358236,0.00326841,-0.00657620,0.11002613,-0.00011523 ,-0.00029382,-0.00019859,0.00014185,0.00011353,-0.00019266,0.00021660, -0.00039918,0.00007674,-0.00176686,-0.00046464,-0.00225542,0.00579713, 0.00456535,-0.01335766,-0.05112576,-0.10480077,0.09205722,0.00271423,0 .00229442,-0.00413912,-0.00066824,0.00065472,-0.00035344,-0.00034122,- 0.00006106,-0.00013578,-0.01460728,-0.01577388,0.02607473,0.05918810,0 .11123191,-0.00071366,-0.00028887,0.00101176,-0.00035671,-0.00014941,- 0.00005932,-0.00044245,-0.00055458,0.00060217,-0.00477906,-0.00186164, -0.00291584,0.01320948,0.01173122,-0.02424536,0.08862460,0.09181080,-0 .19805276,-0.00335530,-0.00226226,0.00226969,-0.00035885,-0.00037177,0 .00172038,0.00031326,0.00001874,-0.00014569,-0.00151852,-0.00038665,0. 00226644,-0.09172580,-0.09740218,0.21760406,0.00014106,0.00027976,-0.0 0002097,0.00007846,-0.00006398,-0.00014417,0.00013742,0.00090517,0.000 20580,-0.01561123,0.00877514,-0.00088227,-0.25248687,0.09695831,-0.024 92283,-0.01364358,0.00558191,-0.00223947,0.00099713,-0.00096276,-0.003 45352,-0.00113698,-0.00009234,-0.00015234,0.00037598,-0.00009970,0.000 21619,0.00090193,-0.00059003,0.00048717,-0.00003937,-0.00005320,-0.000 54259,0.27381580,0.00007633,0.00018213,0.00000525,-0.00003437,0.000004 09,-0.00002164,-0.00028867,0.00095844,-0.00014921,-0.00510075,0.002014 18,-0.00099606,0.09731045,-0.09790067,0.01423791,-0.01418240,0.0040859 5,-0.00347040,-0.00058460,-0.00024255,-0.00273745,-0.00079330,0.000145 37,-0.00018334,-0.00024316,0.00015700,0.00000112,-0.00073080,0.0012805 6,0.00040865,0.00035314,0.00000402,0.00019757,-0.10650455,0.10261312,- 0.00010748,0.00035006,-0.00042573,0.00006302,-0.00016021,-0.00006963,- 0.00052129,-0.00124833,0.00013622,0.02678609,-0.01413153,-0.00110281,- 0.02576457,0.01416091,-0.05007705,-0.02732454,0.01031726,-0.00376460,0 .00010848,-0.00190071,-0.00481910,-0.00165409,-0.00007623,-0.00025887, 0.00037028,0.00009276,0.00005613,0.00003504,-0.00016768,0.00150595,0.0 0069100,0.00042418,0.00014693,0.02767412,-0.01086199,0.06194140,-0.000 01782,0.00003236,0.00009990,0.00033551,-0.00005842,0.00000763,-0.00056 478,0.00049775,0.00421706,-0.00569217,-0.01969245,0.00412801,-0.057102 81,-0.03808405,0.00249274,-0.00198361,-0.01454423,0.00132122,0.0009807 1,-0.00087304,0.00000542,-0.00001338,0.00027462,-0.00000559,-0.0003197 9,0.00048422,0.00017488,-0.00033948,-0.00088382,-0.00199345,0.00096330 ,0.00070592,0.00064974,0.00548142,0.03053988,-0.00383027,0.05843250,0. 00000274,0.00010037,0.00010617,0.00014502,-0.00001232,0.00002023,0.000 11959,0.00131937,0.00127939,0.00007185,-0.00386545,-0.00013595,-0.0384 3619,-0.29328473,0.02859461,-0.00066834,-0.01161344,0.00015784,0.00032 080,0.00011516,-0.00025414,-0.00017162,0.00011097,-0.00007640,-0.00067 196,0.00009186,0.00004231,-0.00141699,0.00060871,-0.00229648,0.0003166 7,0.00136032,-0.00054093,-0.00143575,-0.01468675,0.00185270,0.04274873 ,0.31799641,0.00009579,-0.00014305,-0.00006963,-0.00022651,0.00028773, -0.00042573,0.00150048,-0.00117176,-0.00481910,0.00708323,0.02833557,- 0.00376460,0.00303547,0.02924261,-0.05007705,-0.00364145,-0.03006551,- 0.00110281,0.00132296,-0.00028255,0.00013622,-0.00000163,0.00011515,0. 00001222,-0.00023105,0.00050967,0.00019508,-0.00316053,-0.00251788,-0. 00454598,0.00009675,-0.00038078,0.00136469,0.00065882,0.00420350,-0.00 078218,-0.00683461,-0.02893316,0.06194140,0.00010182,0.00001318,0.0004 7274,-0.00059969,-0.00362712,0.00103119,-0.01107994,-0.00104626,-0.010 11730,-0.15033290,-0.01506057,-0.12563457,0.01008525,0.00317178,0.0171 8470,-0.00172256,-0.00115704,0.00259915,-0.00026273,0.00020279,-0.0000 0385,0.00016283,-0.00007797,-0.00013121,0.00018695,-0.00020414,-0.0000 2114,-0.00001824,0.00007803,-0.00000319,0.00028669,0.00030081,0.000951 47,0.00171025,0.00018831,0.00025787,0.00013036,-0.00017082,-0.00074223 ,0.16625931,-0.00015874,-0.00007216,0.00034395,-0.00032615,-0.00536174 ,0.00113942,-0.02201440,-0.00313226,-0.02186703,-0.01458039,-0.0527560 9,-0.01967555,0.00216847,0.00077678,0.00134681,-0.00004841,0.00041537, -0.00020907,-0.00001969,-0.00041911,0.00012918,-0.00001178,0.00015691, 0.00001491,-0.00014175,0.00024062,-0.00008708,-0.00006839,0.00006043,0 .00018202,0.00004254,0.00004876,-0.00000572,-0.00020095,0.00061336,-0. 00029641,0.00023552,-0.00016571,-0.00032635,0.02022042,0.05499872,0.00 032598,0.00020809,-0.00005932,0.00064392,0.00042205,0.00101176,0.00377 054,0.00146933,0.00226969,-0.12594128,-0.02055081,-0.19805276,-0.01716 615,-0.00417556,-0.02424536,0.00425219,0.00286775,-0.00291584,0.000707 84,0.00004779,0.00060217,-0.00009255,0.00002113,-0.00002269,-0.0000404 6,0.00003569,0.00011922,0.00005080,-0.00019231,-0.00000891,-0.00053723 ,-0.00078531,-0.00173196,0.00007454,-0.00084214,0.00136469,0.00014666, 0.00055851,0.00014693,0.13230343,0.01991509,0.21760406,0.00009322,-0.0 0006378,-0.00007889,0.00125525,-0.00192030,-0.00051857,0.00920844,-0.0 1298609,-0.00173667,-0.16158562,0.12502560,0.01215047,-0.01362906,0.01 057605,0.00213659,-0.00023882,-0.00044517,-0.00037806,-0.00023467,0.00 078871,-0.00001403,0.00020805,-0.00017809,-0.00002429,0.00024018,-0.00 042802,-0.00038748,0.00004431,-0.00001918,0.00002241,0.00003942,0.0000 3807,0.00012913,-0.00077604,-0.00058130,0.00386970,0.00053937,-0.00033 879,0.00011786,-0.01480276,0.01600868,0.00118272,0.18005226,-0.0004679 7,0.00000948,-0.00016278,0.00289766,0.00078003,-0.00016736,0.01822525, -0.02628985,-0.00383721,0.12501669,-0.18380184,-0.01586498,-0.00458295 ,0.00276483,0.00140735,0.00031047,0.00002314,-0.00019540,0.00045992,-0 .00072442,0.00000136,-0.00011965,0.00021833,0.00007765,-0.00011007,0.0 0058367,0.00008114,-0.00006905,0.00010545,0.00011938,-0.00010835,0.000 00277,-0.00015129,-0.00111447,0.00104527,0.00116364,-0.00047956,0.0016 4312,-0.00012430,-0.00186701,0.00261124,0.00102791,-0.13276058,0.20402 937,-0.00009355,-0.00006131,0.00003126,0.00000489,-0.00055949,0.000380 00,-0.00138098,0.00070792,0.00076570,0.01173784,-0.01455307,-0.0526375 2,0.02215620,-0.02021439,-0.00290637,0.00076576,0.00007586,0.00096862, -0.00005046,-0.00041390,-0.00036189,-0.00007735,0.00016459,0.00013892, -0.00057624,0.00028873,-0.00049659,-0.00011089,0.00004957,0.00004878,- 0.00014779,0.00010629,-0.00000891,0.00302299,0.00033047,-0.00454598,-0 .00061336,-0.00016767,0.00150595,-0.01768619,0.02025676,0.00226644,-0. 01685259,0.01415221,0.05441015,0.00166587,0.00032517,0.00146532,-0.017 89610,0.02357795,0.01111658,-0.12733458,0.10399682,0.04942737,0.010042 28,-0.01275027,-0.00573597,0.00135203,0.00049352,0.00000284,-0.0000983 9,0.00044100,0.00042366,-0.00010225,-0.00018211,-0.00034557,0.00006697 ,0.00007955,-0.00007283,-0.00002304,-0.00009221,0.00010524,0.00022032, -0.00041426,0.00009090,0.00006128,-0.00011705,-0.00000629,-0.00012958, 0.00035241,-0.00028731,0.00006753,0.00011405,-0.00028715,0.00007361,0. 00053555,-0.00019383,-0.00100624,-0.00337259,0.00026522,0.14023871,-0. 00008063,0.00013119,-0.00010601,0.00008298,0.00022614,0.00036309,0.104 22734,-0.18881191,-0.06598892,0.01659285,-0.02288941,-0.00922945,0.000 95678,0.00149515,-0.00085748,0.00018321,-0.00046886,0.00008037,0.00023 797,-0.00003433,0.00008251,-0.00006327,0.00004234,0.00004281,-0.000152 63,0.00014663,-0.00011087,-0.00009631,0.00060352,0.00063809,-0.0000546 7,0.00036629,0.00005359,-0.00080377,-0.00009835,0.00048021,-0.00002942 ,0.00046545,-0.00025152,-0.00036605,-0.00009689,-0.00024680,-0.0033030 3,-0.00471576,-0.00010532,-0.11407555,0.20723402,0.00027169,0.00093865 ,0.00124281,-0.00913683,0.01231510,0.00551441,0.05001612,-0.06702446,- 0.08224654,-0.00260708,0.00396000,0.00150360,-0.00015889,0.00045233,0. 00030378,-0.00006735,0.00007548,-0.00026770,-0.00008103,0.00018220,-0. 00012434,0.00003555,-0.00001783,-0.00000612,0.00003118,-0.00014965,-0. 00002739,0.00015400,0.00036470,-0.00049659,0.00008362,-0.00003222,0.00 011922,-0.00013439,-0.00011964,0.00019508,-0.00012406,-0.00017706,0.00 005613,0.00002422,-0.00020345,-0.00014569,-0.00005724,0.00158584,0.000 47034,-0.05457975,0.07308386,0.08572166,-0.00598657,0.00049254,-0.0004 5077,0.00225314,0.00400912,-0.03355553,-0.05227434,-0.00333639,0.03603 960,-0.00502610,-0.00357072,0.01591356,0.00002066,-0.00388035,-0.00026 044,-0.00028987,0.00017512,-0.00037732,-0.00027604,-0.00024394,0.00024 486,0.00019093,0.00011132,-0.00002233,0.00005795,0.00008580,-0.0000055 9,0.00007560,-0.00008631,-0.00009122,0.00011681,-0.00004608,0.00003535 ,0.00011885,0.00018299,-0.00009372,-0.00068526,-0.00040536,0.00100479, 0.00024684,0.00007964,0.00050997,0.00010842,-0.00015154,-0.00023942,-0 .00279158,-0.00351293,0.01878258,0.06183857,-0.00007153,0.00073621,-0. 00027518,-0.00029065,-0.00067563,0.00028614,-0.00346868,-0.05748603,0. 04309558,-0.00774527,-0.00598732,0.02933556,-0.00092299,-0.00507961,-0 .00126505,0.00027556,-0.00038304,-0.00075350,-0.00011836,-0.00002032,- 0.00014720,0.00011024,0.00003739,0.00001419,-0.00005702,0.00005135,-0. 00003937,-0.00002787,0.00035077,0.00015732,0.00002011,0.00020292,0.000 08811,-0.00026325,-0.00002126,0.00006693,-0.00110633,-0.00030635,0.001 31614,-0.00005169,0.00154444,0.00008320,0.00059854,0.00004059,-0.00023 624,0.00302288,0.00474663,-0.02517113,0.01035783,0.06141861,-0.0040718 1,0.00022547,0.00106907,0.00188450,0.00156705,-0.01545434,0.03619985,0 .04312096,-0.29116507,0.00001729,-0.00064756,-0.00227074,-0.00026681,0 .00093436,0.00118921,-0.00008607,-0.00012999,0.00041865,0.00007406,-0. 00026305,0.00047557,0.00000106,0.00002643,-0.00006058,0.00000630,0.000 08425,-0.00000612,-0.00004999,0.00006419,0.00013892,0.00006248,0.00011 634,-0.00002269,0.00006598,-0.00003892,0.00001222,0.00023747,0.0000207 9,-0.00025887,0.00035163,-0.00011310,0.00172038,0.00005326,0.00042979, -0.00011695,0.00203730,0.00124615,-0.01171227,-0.03632970,-0.04647879, 0.31570776,-0.00038148,-0.00002497,-0.00037732,-0.11281128,0.09894067, 0.04336251,-0.02021747,0.02457221,0.00924774,0.00083413,0.00295665,0.0 0082335,0.00012084,-0.00024102,0.00010446,-0.00003844,0.00007551,-0.00 001772,-0.00017998,0.00060462,0.00001271,0.00002477,-0.00022166,-0.000 06662,-0.00008263,-0.00035981,0.00021048,0.00008733,-0.00008741,-0.000 12331,0.00000602,-0.00005750,0.00000093,0.00019105,-0.00001122,-0.0001 7413,-0.00005119,-0.00007972,0.00007872,0.00054122,-0.00012047,-0.0000 1421,0.00023194,-0.00178531,-0.00008839,-0.00543458,-0.00023048,-0.003 44952,0.00105572,-0.00025897,-0.00014842,0.12516851,-0.00069188,0.0000 0817,0.00004378,0.09969821,-0.20654723,-0.06423493,0.00024473,-0.00122 510,-0.00033379,-0.00156239,0.00089261,0.00018054,-0.00018805,0.000077 61,0.00002625,-0.00017035,-0.00002925,-0.00004175,-0.00023662,0.000830 17,0.00005828,0.00005212,0.00017604,-0.00010984,0.00036388,0.00038476, -0.00029037,-0.00008640,-0.00001260,0.00004413,0.00001862,0.00003614,- 0.00001044,-0.00004325,-0.00008799,0.00009768,0.00005473,0.00001230,-0 .00001850,-0.00014484,0.00033336,0.00008302,0.00006360,0.00078055,-0.0 0010840,-0.00043219,0.00106130,0.00062505,0.00029683,-0.00004387,0.000 51574,-0.11011751,0.22353148,0.01697393,-0.02900357,-0.01439645,0.0431 4361,-0.06420842,-0.07621701,-0.00876066,0.01106061,0.00447225,0.00046 545,0.00057407,0.00039109,-0.00008542,0.00003955,-0.00014619,0.0000669 2,0.00004771,0.00002187,-0.00039787,-0.00156130,0.00151592,-0.00032200 ,0.00019440,0.00031077,0.00012089,0.00119929,0.00004572,-0.00023940,0. 00012037,-0.00000971,0.00005137,0.00004505,0.00001642,0.00002351,-0.00 002915,0.00006021,0.00004320,0.00000425,0.00007923,0.00003230,0.000231 34,-0.00007026,0.00032699,-0.00007563,0.00010808,-0.00306715,-0.000258 78,-0.00052426,0.00070717,0.00027177,0.00053362,-0.04298073,0.07281794 ,0.08621671,-0.00061045,-0.00021342,0.00057588,-0.11202996,-0.10095584 ,0.03863811,-0.01609599,-0.02658979,0.00805971,-0.00461649,0.00235598, -0.00355140,0.00025895,-0.00014458,-0.00039830,0.00016570,0.00012424,- 0.00038633,0.00103968,0.00028745,0.00039340,0.00005126,-0.00031027,-0. 00001743,-0.00009434,-0.00019484,0.00001029,0.00002099,0.00000679,0.00 002084,0.00010623,0.00000433,0.00013432,-0.00003080,0.00001394,0.00002 764,-0.00009510,-0.00006666,0.00020094,-0.00098474,-0.00162659,0.00011 669,0.00029815,0.00009513,-0.00004150,0.00057800,0.00048345,0.00067603 ,0.00143933,0.00004695,-0.00008375,0.00901048,0.01382728,-0.00589687,0 .12116672,0.00076151,0.00015538,-0.00147185,-0.10124185,-0.21805477,0. 06163045,0.00168670,0.00081628,-0.00020820,-0.00008062,0.00032417,-0.0 0056544,-0.00004266,0.00018136,-0.00006190,-0.00000058,-0.00005078,-0. 00005631,0.00054913,0.00111550,0.00022195,-0.00028809,0.00003381,0.000 11288,0.00007455,0.00044647,-0.00025333,-0.00003642,0.00003378,0.00001 980,-0.00005673,0.00000050,0.00003782,-0.00009030,0.00000503,0.0000898 2,0.00001854,-0.00003188,-0.00002220,-0.00041365,0.00007350,0.00014895 ,-0.00010109,0.00071876,0.00016674,-0.00051371,0.00039232,-0.00019665, -0.00021210,0.00039558,-0.00075094,-0.01294207,-0.02203202,0.00801227, 0.11251583,0.23442616,0.01825507,0.02956739,-0.01303446,0.03892847,0.0 6170651,-0.07038614,-0.00765902,-0.01301522,0.00301284,-0.00289457,0.0 0034944,-0.00059321,-0.00016670,-0.00041349,-0.00042337,-0.00053008,-0 .00000450,-0.00005141,-0.00202198,-0.00221449,-0.00641401,0.00117137,0 .00159993,-0.00125157,-0.00027873,-0.00010150,0.00025837,0.00012010,-0 .00009197,0.00008121,0.00023711,-0.00002474,0.00010055,0.00002898,0.00 003478,0.00016027,-0.00008805,-0.00001507,0.00018762,-0.00068802,-0.00 055018,0.00003050,0.00001406,0.00041844,-0.00009151,0.00045384,0.00032 947,0.00011978,0.00014678,-0.00067234,0.00074303,-0.00613537,-0.008866 66,0.00331565,-0.03880274,-0.06765032,0.08162541,-0.08314369,0.0791395 8,0.02809896,-0.00045384,-0.00064174,0.00017893,0.00067474,-0.00082891 ,-0.00005514,-0.00007663,-0.00014388,0.00004442,-0.00010924,-0.0000286 2,-0.00008108,0.00152637,-0.00204209,-0.00061735,0.00423167,-0.0166976 9,-0.00499293,0.00033058,0.00079932,-0.00033937,-0.00135630,-0.0032583 0,0.00145101,-0.00020346,0.00036532,0.00013944,0.00027659,0.00003854,- 0.00006014,-0.00002000,0.00003311,-0.00002963,-0.00002296,0.00010505,0 .00001889,0.00000817,0.00001713,0.00000805,-0.00006155,0.00001677,0.00 003396,0.00023504,0.00014375,0.00011878,0.00004759,0.00003630,0.000128 22,0.00117291,-0.00045321,0.00009265,-0.00002557,0.00004561,0.00045103 ,0.08851648,0.07838204,-0.23621482,-0.07222799,0.00002517,0.00008053,0 .00033508,0.00001233,-0.00002455,0.00002275,0.00010198,0.00000894,-0.0 0000921,-0.00008159,0.00030769,-0.00007090,0.00247696,0.00020037,-0.00 057391,0.00762978,-0.02567424,-0.00779120,0.00024353,0.00068127,0.0004 1574,-0.00305659,-0.00301698,0.00319131,-0.00148359,0.00121595,0.00001 091,0.00006291,0.00059800,0.00005897,-0.00010134,-0.00001890,-0.000075 24,0.00013709,0.00012603,0.00019876,-0.00005898,0.00003400,-0.00000671 ,0.00001576,0.00013628,0.00012650,-0.00057994,0.00006709,-0.00033839,- 0.00023747,0.00015322,-0.00000780,-0.00003923,0.00151415,0.00036717,-0 .00003341,0.00111710,-0.00042136,-0.08471890,0.26018351,0.02820185,-0. 07203296,-0.07621701,0.01417122,-0.03047126,-0.01439645,0.00150991,-0. 00056226,0.00151592,-0.00007733,-0.00002783,0.00002187,0.00001615,0.00 009274,-0.00014619,-0.00073695,-0.00005559,0.00039109,-0.00410128,0.01 350058,0.00447225,-0.00062616,-0.00042646,0.00053362,0.00195968,0.0023 7362,-0.00052426,-0.00012408,-0.00031184,0.00010808,-0.00020855,0.0001 0522,-0.00007026,-0.00002810,-0.00003309,0.00007923,0.00001057,-0.0000 3593,0.00006021,-0.00006629,-0.00001656,0.00001642,0.00003742,0.000265 33,-0.00000971,-0.00105460,0.00058372,0.00004572,0.00002362,0.00037539 ,0.00031077,-0.00035457,0.00013298,-0.00719372,0.00004551,0.00033089,0 .00147006,-0.03537112,0.07680286,0.08621671,-0.27831873,0.01399060,-0. 07266379,0.00016352,0.00022517,0.00088176,0.00148255,0.00024224,-0.000 40650,0.00007734,0.00006065,0.00026633,0.00011888,0.00005441,0.0002777 4,-0.00021344,-0.00313179,0.00248755,-0.01632888,0.00184809,-0.0044194 9,0.00065687,0.00033011,0.00066492,0.00043839,-0.00041697,-0.00022342, 0.00057952,-0.00029607,-0.00011341,-0.00122496,-0.00024718,-0.00018889 ,-0.00007492,0.00000455,-0.00009621,-0.00004234,-0.00008230,-0.0000895 7,0.00001027,0.00000977,-0.00010759,0.00001576,-0.00003279,-0.00002814 ,0.00021471,-0.00013961,0.00020236,-0.00024065,-0.00008580,-0.00008285 ,0.00075211,-0.00049330,-0.00029789,0.00044794,0.00036798,-0.00054155, -0.01154690,0.00130350,-0.00322689,0.30303295,0.01427660,-0.05176601,0 .00334503,-0.00074976,-0.00061859,-0.00131167,-0.00001944,0.00067263,- 0.00019693,0.00018547,0.00003758,0.00028547,-0.00004751,0.00032144,0.0 0029213,-0.00069519,-0.00407888,0.00259697,-0.02642841,0.00104917,-0.0 0674318,0.00058917,0.00117804,-0.00035888,0.00058019,0.00053193,-0.000 66766,-0.00009985,0.00043739,0.00012908,-0.00146013,0.00031372,-0.0000 1107,-0.00008065,-0.00005206,-0.00017781,0.00002194,0.00001658,0.00002 844,0.00007083,0.00009646,-0.00008886,0.00001041,0.00003901,-0.0000058 5,-0.00040900,0.00013742,-0.00015274,-0.00010798,0.00032572,0.00007862 ,-0.00057232,0.00033942,0.00015106,0.00037405,-0.00006626,0.00003589,0 .02807285,-0.00147464,0.00941046,-0.01351127,0.05255993,-0.07289169,0. 00314970,-0.07038614,-0.03470023,0.00183632,-0.01303446,0.00297184,0.0 0040062,-0.00641401,0.00030562,0.00043313,-0.00005141,0.00043481,-0.00 009849,-0.00042337,0.00136146,0.00257819,-0.00059321,0.01506010,-0.001 11791,0.00301284,0.00046902,-0.00050360,0.00074303,-0.00052930,-0.0001 8537,0.00011978,-0.00035194,0.00022678,-0.00009151,0.00084409,0.000252 14,0.00003050,0.00006254,0.00006379,0.00018762,-0.00004509,-0.00000401 ,0.00016027,-0.00011472,-0.00020898,0.00010055,0.00000719,-0.00015110, 0.00008121,0.00024219,0.00017128,0.00025837,-0.00198223,-0.00005152,-0 .00125157,0.00008943,-0.00061072,0.00147006,0.00027895,0.00046556,0.00 114039,0.01078241,-0.00000733,0.00331565,0.07770553,-0.00663849,0.0816 2541\\-0.00000144,-0.00001171,-0.00000931,-0.00001045,0.00000549,0.000 00931,0.00000325,-0.00000786,0.00000818,-0.00000237,0.00001578,0.00000 334,0.00001000,0.00000523,0.,0.00001162,-0.00001094,-0.00000334,-0.000 00461,0.00000715,-0.00000818,-0.00000144,-0.00000530,-0.00000419,0.000 00104,0.00000025,-0.00000062,-0.00000320,-0.00000190,0.00000815,-0.000 00166,-0.00000181,-0.00000091,0.00000225,-0.00000350,-0.00000107,-0.00 000160,0.00000385,0.00000107,-0.00000243,-0.00000034,0.00000091,-0.000 00338,-0.00000155,-0.00000815,0.00000080,0.00000072,0.00000062,-0.0000 0518,0.00000183,0.00000419,0.00000049,0.00000663,0.00000273,0.00000222 ,-0.00000110,-0.00000334,0.00000573,-0.00000337,-0.00000273,0.00000036 ,0.00000245,0.00000334\\\@ The archive entry for this job was punched. HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 10 minutes 2.1 seconds. Elapsed time: 0 days 0 hours 10 minutes 2.4 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 6 10:06:21 2019.