Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/49548/Gau-681690.inp" -scrdir="/scratch/webmo-1704971/49548/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 681692. 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 7-Jun-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity fre q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=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; -------------------- C7H16 TS conformer 1 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 C 2 B10 1 A9 8 D8 0 C 11 B11 2 A10 3 D9 0 H 12 B12 11 A11 2 D10 0 H 12 B13 11 A12 2 D11 0 H 12 B14 11 A13 2 D12 0 H 11 B15 2 A14 3 D13 0 H 11 B16 2 A15 3 D14 0 H 2 B17 11 A16 12 D15 0 C 3 B18 4 A17 5 D16 0 H 19 B19 3 A18 4 D17 0 H 19 B20 3 A19 4 D18 0 H 19 B21 3 A20 4 D19 0 H 3 B22 4 A21 5 D20 0 Variables: B1 1.53764 B2 1.57359 B3 1.53748 B4 1.09666 B5 1.09695 B6 1.09498 B7 1.09512 B8 1.09733 B9 1.09471 B10 1.54387 B11 1.53282 B12 1.09615 B13 1.09537 B14 1.09751 B15 1.09928 B16 1.10053 B17 1.10141 B18 1.53666 B19 1.09694 B20 1.09803 B21 1.09687 B22 1.10034 A1 115.09054 A2 115.88521 A3 109.88003 A4 112.05909 A5 112.1854 A6 110.73532 A7 111.92213 A8 111.73809 A9 111.96686 A10 115.37709 A11 110.83624 A12 112.1725 A13 111.10226 A14 108.20509 A15 108.81751 A16 106.59542 A17 110.41486 A18 111.30916 A19 110.86603 A20 111.48284 A21 105.80264 D1 -0.00012 D2 175.3559 D3 -65.56142 D4 55.85485 D5 173.51484 D6 -66.70574 D7 54.20064 D8 -60.06887 D9 -169.40499 D10 175.24884 D11 -64.80996 D12 55.7114 D13 -47.55053 D14 67.05884 D15 -54.06458 D16 -57.95148 D17 176.61216 D18 -63.69316 D19 56.26416 D20 57.37339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5376 estimate D2E/DX2 ! ! R2 R(1,8) 1.0951 estimate D2E/DX2 ! ! R3 R(1,9) 1.0973 estimate D2E/DX2 ! ! R4 R(1,10) 1.0947 estimate D2E/DX2 ! ! R5 R(2,3) 1.5736 estimate D2E/DX2 ! ! R6 R(2,11) 1.5439 estimate D2E/DX2 ! ! R7 R(2,18) 1.1014 estimate D2E/DX2 ! ! R8 R(3,4) 1.5375 estimate D2E/DX2 ! ! R9 R(3,19) 1.5367 estimate D2E/DX2 ! ! R10 R(3,23) 1.1003 estimate D2E/DX2 ! ! R11 R(4,5) 1.0967 estimate D2E/DX2 ! ! R12 R(4,6) 1.097 estimate D2E/DX2 ! ! R13 R(4,7) 1.095 estimate D2E/DX2 ! ! R14 R(11,12) 1.5328 estimate D2E/DX2 ! ! R15 R(11,16) 1.0993 estimate D2E/DX2 ! ! R16 R(11,17) 1.1005 estimate D2E/DX2 ! ! R17 R(12,13) 1.0962 estimate D2E/DX2 ! ! R18 R(12,14) 1.0954 estimate D2E/DX2 ! ! R19 R(12,15) 1.0975 estimate D2E/DX2 ! ! R20 R(19,20) 1.0969 estimate D2E/DX2 ! ! R21 R(19,21) 1.098 estimate D2E/DX2 ! ! R22 R(19,22) 1.0969 estimate D2E/DX2 ! ! A1 A(2,1,8) 110.7353 estimate D2E/DX2 ! ! A2 A(2,1,9) 111.9221 estimate D2E/DX2 ! ! A3 A(2,1,10) 111.7381 estimate D2E/DX2 ! ! A4 A(8,1,9) 107.3808 estimate D2E/DX2 ! ! A5 A(8,1,10) 107.1093 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.7183 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.0905 estimate D2E/DX2 ! ! A8 A(1,2,11) 111.9669 estimate D2E/DX2 ! ! A9 A(1,2,18) 105.9756 estimate D2E/DX2 ! ! A10 A(3,2,11) 109.8753 estimate D2E/DX2 ! ! A11 A(3,2,18) 106.7763 estimate D2E/DX2 ! ! A12 A(11,2,18) 106.5954 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.8852 estimate D2E/DX2 ! ! A14 A(2,3,19) 110.5807 estimate D2E/DX2 ! ! A15 A(2,3,23) 106.6955 estimate D2E/DX2 ! ! A16 A(4,3,19) 110.4149 estimate D2E/DX2 ! ! A17 A(4,3,23) 105.8026 estimate D2E/DX2 ! ! A18 A(19,3,23) 106.9024 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.88 estimate D2E/DX2 ! ! A20 A(3,4,6) 112.0591 estimate D2E/DX2 ! ! A21 A(3,4,7) 112.1854 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.2135 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.4819 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.7892 estimate D2E/DX2 ! ! A25 A(2,11,12) 115.3771 estimate D2E/DX2 ! ! A26 A(2,11,16) 108.2051 estimate D2E/DX2 ! ! A27 A(2,11,17) 108.8175 estimate D2E/DX2 ! ! A28 A(12,11,16) 108.607 estimate D2E/DX2 ! ! A29 A(12,11,17) 109.5261 estimate D2E/DX2 ! ! A30 A(16,11,17) 105.8827 estimate D2E/DX2 ! ! A31 A(11,12,13) 110.8362 estimate D2E/DX2 ! ! A32 A(11,12,14) 112.1725 estimate D2E/DX2 ! ! A33 A(11,12,15) 111.1023 estimate D2E/DX2 ! ! A34 A(13,12,14) 107.3217 estimate D2E/DX2 ! ! A35 A(13,12,15) 107.5651 estimate D2E/DX2 ! ! A36 A(14,12,15) 107.6313 estimate D2E/DX2 ! ! A37 A(3,19,20) 111.3092 estimate D2E/DX2 ! ! A38 A(3,19,21) 110.866 estimate D2E/DX2 ! ! A39 A(3,19,22) 111.4828 estimate D2E/DX2 ! ! A40 A(20,19,21) 107.5661 estimate D2E/DX2 ! ! A41 A(20,19,22) 107.7534 estimate D2E/DX2 ! ! A42 A(21,19,22) 107.6827 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 173.5148 estimate D2E/DX2 ! ! D2 D(8,1,2,11) -60.0689 estimate D2E/DX2 ! ! D3 D(8,1,2,18) 55.7684 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -66.7057 estimate D2E/DX2 ! ! D5 D(9,1,2,11) 59.7106 estimate D2E/DX2 ! ! D6 D(9,1,2,18) 175.5478 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 54.2006 estimate D2E/DX2 ! ! D8 D(10,1,2,11) -179.3831 estimate D2E/DX2 ! ! D9 D(10,1,2,18) -63.5458 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -0.0001 estimate D2E/DX2 ! ! D11 D(1,2,3,19) -126.6094 estimate D2E/DX2 ! ! D12 D(1,2,3,23) 117.4875 estimate D2E/DX2 ! ! D13 D(11,2,3,4) -127.4796 estimate D2E/DX2 ! ! D14 D(11,2,3,19) 105.9111 estimate D2E/DX2 ! ! D15 D(11,2,3,23) -9.992 estimate D2E/DX2 ! ! D16 D(18,2,3,4) 117.2948 estimate D2E/DX2 ! ! D17 D(18,2,3,19) -9.3145 estimate D2E/DX2 ! ! D18 D(18,2,3,23) -125.2176 estimate D2E/DX2 ! ! D19 D(1,2,11,12) 61.3955 estimate D2E/DX2 ! ! D20 D(1,2,11,16) -176.75 estimate D2E/DX2 ! ! D21 D(1,2,11,17) -62.1406 estimate D2E/DX2 ! ! D22 D(3,2,11,12) -169.405 estimate D2E/DX2 ! ! D23 D(3,2,11,16) -47.5505 estimate D2E/DX2 ! ! D24 D(3,2,11,17) 67.0588 estimate D2E/DX2 ! ! D25 D(18,2,11,12) -54.0646 estimate D2E/DX2 ! ! D26 D(18,2,11,16) 67.7899 estimate D2E/DX2 ! ! D27 D(18,2,11,17) -177.6008 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 175.3559 estimate D2E/DX2 ! ! D29 D(2,3,4,6) -65.5614 estimate D2E/DX2 ! ! D30 D(2,3,4,7) 55.8549 estimate D2E/DX2 ! ! D31 D(19,3,4,5) -57.9515 estimate D2E/DX2 ! ! D32 D(19,3,4,6) 61.1312 estimate D2E/DX2 ! ! D33 D(19,3,4,7) -177.4525 estimate D2E/DX2 ! ! D34 D(23,3,4,5) 57.3734 estimate D2E/DX2 ! ! D35 D(23,3,4,6) 176.4561 estimate D2E/DX2 ! ! D36 D(23,3,4,7) -62.1277 estimate D2E/DX2 ! ! D37 D(2,3,19,20) -53.7942 estimate D2E/DX2 ! ! D38 D(2,3,19,21) 65.9005 estimate D2E/DX2 ! ! D39 D(2,3,19,22) -174.1421 estimate D2E/DX2 ! ! D40 D(4,3,19,20) 176.6122 estimate D2E/DX2 ! ! D41 D(4,3,19,21) -63.6932 estimate D2E/DX2 ! ! D42 D(4,3,19,22) 56.2642 estimate D2E/DX2 ! ! D43 D(23,3,19,20) 61.98 estimate D2E/DX2 ! ! D44 D(23,3,19,21) -178.3254 estimate D2E/DX2 ! ! D45 D(23,3,19,22) -58.368 estimate D2E/DX2 ! ! D46 D(2,11,12,13) 175.2488 estimate D2E/DX2 ! ! D47 D(2,11,12,14) -64.81 estimate D2E/DX2 ! ! D48 D(2,11,12,15) 55.7114 estimate D2E/DX2 ! ! D49 D(16,11,12,13) 53.6105 estimate D2E/DX2 ! ! D50 D(16,11,12,14) 173.5517 estimate D2E/DX2 ! ! D51 D(16,11,12,15) -65.9269 estimate D2E/DX2 ! ! D52 D(17,11,12,13) -61.5893 estimate D2E/DX2 ! ! D53 D(17,11,12,14) 58.3519 estimate D2E/DX2 ! ! D54 D(17,11,12,15) 178.8732 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= 128 maximum allowed number of steps= 138. Search for a saddle point of order 1. 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 1.537638 3 6 0 1.425102 0.000000 2.204918 4 6 0 2.619540 -0.000003 1.236843 5 1 0 3.556488 0.083499 1.800606 6 1 0 2.674759 -0.925568 0.650686 7 1 0 2.582423 0.839128 0.534380 8 1 0 -1.017629 -0.115677 -0.387728 9 1 0 0.402567 0.935007 -0.409685 10 1 0 0.594811 -0.824745 -0.405441 11 6 0 -0.849977 1.152195 2.115154 12 6 0 -2.337338 1.120248 1.745985 13 1 0 -2.884016 1.918981 2.260499 14 1 0 -2.499421 1.254214 0.670986 15 1 0 -2.795764 0.165834 2.034891 16 1 0 -0.759894 1.129807 3.210512 17 1 0 -0.412384 2.110387 1.796490 18 1 0 -0.492968 -0.937118 1.840776 19 6 0 1.550510 -1.154782 3.210937 20 1 0 0.736893 -1.132923 3.946341 21 1 0 1.508795 -2.125450 2.699329 22 1 0 2.498936 -1.108026 3.759959 23 1 0 1.505101 0.934974 2.779519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537638 0.000000 3 C 2.625372 1.573588 0.000000 4 C 2.896856 2.636754 1.537482 0.000000 5 H 3.987200 3.567174 2.171002 1.096664 0.000000 6 H 2.904205 2.966091 2.198626 1.096950 1.765780 7 H 2.767419 2.894749 2.198687 1.094976 1.767232 8 H 1.095118 2.180822 3.564004 3.985174 5.074547 9 H 1.097333 2.197354 2.959048 2.915523 3.944322 10 H 1.094709 2.193071 2.860692 2.734379 3.803036 11 C 2.554191 1.543872 2.551783 3.759859 4.545106 12 C 3.125151 2.600291 3.952408 5.107331 5.984565 13 H 4.136410 3.538723 4.717422 5.917728 6.712718 14 H 2.875828 2.927669 4.396349 5.300663 6.270619 15 H 3.461875 2.844479 4.227543 5.476304 6.357105 16 H 3.487304 2.156945 2.657422 4.073379 4.659802 17 H 2.801994 2.165825 2.827879 3.736244 4.456483 18 H 2.123597 1.101408 2.165590 3.306150 4.176286 19 C 3.748029 2.556860 1.536660 2.524557 2.747057 20 H 4.171347 2.761952 2.188539 3.488445 3.746195 21 H 3.752383 2.853687 2.183801 2.808941 3.143280 22 H 4.648623 3.522941 2.190661 2.758328 2.525314 23 H 3.296245 2.163741 1.100338 2.120378 2.427235 6 7 8 9 10 6 H 0.000000 7 H 1.770933 0.000000 8 H 3.920198 3.836966 0.000000 9 H 3.122336 2.377441 1.766741 0.000000 10 H 2.334899 2.757234 1.761548 1.770227 0.000000 11 C 4.345749 3.791864 2.810699 2.826809 3.514129 12 C 5.523239 5.074551 2.796762 3.491176 4.124213 13 H 6.448483 5.833311 3.825747 4.347380 5.170832 14 H 5.614625 5.100598 2.278857 3.113082 3.880083 15 H 5.747505 5.624034 3.018294 4.098402 4.293305 16 H 4.751223 4.291534 3.816410 3.807241 4.327888 17 H 4.478877 3.489684 3.176868 2.629234 3.804989 18 H 3.383924 3.784144 2.432337 3.061276 2.498276 19 C 2.805595 3.493491 4.541527 4.335193 3.755060 20 H 3.828795 4.351603 4.785111 4.833536 4.364994 21 H 2.645020 3.824710 4.466758 4.500679 3.488094 22 H 3.119581 3.768652 5.527594 5.094574 4.588736 23 H 3.059681 2.492079 4.183239 3.374404 3.750894 11 12 13 14 15 11 C 0.000000 12 C 1.532824 0.000000 13 H 2.178623 1.096154 0.000000 14 H 2.194697 1.095373 1.765326 0.000000 15 H 2.182988 1.097510 1.769806 1.769923 0.000000 16 H 1.099284 2.152500 2.457074 3.080685 2.540885 17 H 1.100530 2.165265 2.522083 2.521015 3.085227 18 H 2.137280 2.764678 3.748410 3.193149 2.560675 19 C 3.505028 4.736793 5.478720 5.353182 4.692250 20 H 3.330641 4.401050 5.026645 5.186531 4.221383 21 H 4.080199 5.122125 5.987218 5.621575 4.921452 22 H 4.362247 5.693052 6.355102 6.332891 5.712480 23 H 2.456615 3.983322 4.527913 4.536962 4.432098 16 17 18 19 20 16 H 0.000000 17 H 1.755493 0.000000 18 H 2.493914 3.048892 0.000000 19 C 3.249202 4.063858 2.469923 0.000000 20 H 2.811008 4.057309 2.446283 1.096936 0.000000 21 H 4.000620 4.737971 2.481190 1.098034 1.770870 22 H 3.991211 4.763316 3.558646 1.096870 1.772048 23 H 2.313853 2.454524 2.894520 2.134307 2.495560 21 22 23 21 H 0.000000 22 H 1.772136 0.000000 23 H 3.061477 2.474434 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475607 1.591985 -0.544568 2 6 0 -0.280555 0.089133 -0.284337 3 6 0 1.123434 -0.309503 0.303952 4 6 0 2.106429 0.849179 0.538529 5 1 0 3.015622 0.474417 1.023910 6 1 0 2.412812 1.326045 -0.400635 7 1 0 1.684122 1.625117 1.185484 8 1 0 -1.425704 1.776660 -1.056908 9 1 0 -0.487865 2.170960 0.387515 10 1 0 0.317343 1.999755 -1.179659 11 6 0 -1.404520 -0.494767 0.598445 12 6 0 -2.816953 -0.402228 0.010214 13 1 0 -3.542242 -0.911014 0.655695 14 1 0 -3.151083 0.634936 -0.101543 15 1 0 -2.864820 -0.875313 -0.978941 16 1 0 -1.174200 -1.551878 0.793109 17 1 0 -1.381060 0.004129 1.579117 18 1 0 -0.364753 -0.402030 -1.266563 19 6 0 1.778397 -1.402522 -0.554917 20 1 0 1.110663 -2.263544 -0.681575 21 1 0 2.020559 -1.020924 -1.555627 22 1 0 2.709432 -1.765037 -0.102281 23 1 0 0.937418 -0.749941 1.294990 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7956794 1.5296328 1.2725771 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1301379021 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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 canonical form, NReq=46000066. 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) = -276.389243483 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18176 -10.18019 -10.17516 -10.16968 -10.16849 Alpha occ. eigenvalues -- -10.16756 -10.16705 -0.81207 -0.75702 -0.70852 Alpha occ. eigenvalues -- -0.67658 -0.64046 -0.57724 -0.54040 -0.45761 Alpha occ. eigenvalues -- -0.45118 -0.43859 -0.40947 -0.40409 -0.38637 Alpha occ. eigenvalues -- -0.38335 -0.37130 -0.36389 -0.35475 -0.33269 Alpha occ. eigenvalues -- -0.32948 -0.30641 -0.30110 -0.29530 Alpha virt. eigenvalues -- 0.08102 0.11383 0.12123 0.12462 0.14098 Alpha virt. eigenvalues -- 0.14691 0.16199 0.16645 0.16711 0.17368 Alpha virt. eigenvalues -- 0.18162 0.18723 0.19869 0.20769 0.21970 Alpha virt. eigenvalues -- 0.22672 0.23228 0.24485 0.26362 0.26916 Alpha virt. eigenvalues -- 0.30588 0.32510 0.49985 0.51121 0.52079 Alpha virt. eigenvalues -- 0.52486 0.53569 0.56806 0.57578 0.62030 Alpha virt. eigenvalues -- 0.62088 0.62238 0.67989 0.68938 0.71561 Alpha virt. eigenvalues -- 0.73815 0.74500 0.79398 0.80748 0.84621 Alpha virt. eigenvalues -- 0.85065 0.86227 0.87758 0.88549 0.88969 Alpha virt. eigenvalues -- 0.90035 0.90260 0.90988 0.92167 0.94439 Alpha virt. eigenvalues -- 0.94620 0.95558 0.96035 0.97708 0.99385 Alpha virt. eigenvalues -- 0.99799 1.01827 1.03554 1.05378 1.07530 Alpha virt. eigenvalues -- 1.21757 1.29787 1.39106 1.42279 1.47336 Alpha virt. eigenvalues -- 1.56856 1.58654 1.60426 1.72588 1.73273 Alpha virt. eigenvalues -- 1.74322 1.79743 1.84379 1.88393 1.90092 Alpha virt. eigenvalues -- 1.92598 1.96085 1.98758 2.01093 2.02020 Alpha virt. eigenvalues -- 2.05383 2.08192 2.09927 2.14253 2.20145 Alpha virt. eigenvalues -- 2.22865 2.26061 2.28865 2.30383 2.32093 Alpha virt. eigenvalues -- 2.34332 2.36989 2.38067 2.48129 2.50618 Alpha virt. eigenvalues -- 2.52383 2.55876 2.66536 2.71303 2.78135 Alpha virt. eigenvalues -- 2.79879 4.10969 4.19804 4.25781 4.32633 Alpha virt. eigenvalues -- 4.39986 4.50966 4.68437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115976 0.376469 -0.039892 -0.011794 0.000404 -0.000392 2 C 0.376469 4.901350 0.369516 -0.038584 0.004599 -0.005311 3 C -0.039892 0.369516 4.885716 0.377486 -0.028705 -0.032051 4 C -0.011794 -0.038584 0.377486 5.107425 0.368827 0.371133 5 H 0.000404 0.004599 -0.028705 0.368827 0.586536 -0.032628 6 H -0.000392 -0.005311 -0.032051 0.371133 -0.032628 0.584340 7 H 0.001351 -0.004526 -0.028582 0.371109 -0.031311 -0.032296 8 H 0.369826 -0.028142 0.004647 0.000388 -0.000008 -0.000053 9 H 0.370846 -0.032843 -0.005032 -0.000025 -0.000048 0.000171 10 H 0.370921 -0.028189 -0.005524 0.001467 -0.000016 0.002460 11 C -0.050155 0.387628 -0.027824 0.001986 -0.000090 0.000026 12 C -0.003800 -0.040501 0.004231 -0.000132 0.000002 0.000005 13 H 0.000106 0.003985 -0.000106 0.000002 -0.000000 -0.000000 14 H 0.002183 -0.005032 0.000019 0.000005 0.000000 -0.000000 15 H -0.000683 -0.004155 -0.000015 -0.000001 -0.000000 0.000000 16 H 0.005730 -0.039909 -0.004896 0.000161 -0.000002 -0.000004 17 H -0.007856 -0.037096 -0.006159 0.000227 -0.000025 0.000005 18 H -0.050253 0.378365 -0.055591 0.002858 -0.000153 0.000567 19 C 0.002565 -0.033070 0.375997 -0.054573 -0.004068 -0.005693 20 H 0.000096 -0.004015 -0.031388 0.005318 -0.000053 -0.000033 21 H 0.000369 -0.007298 -0.033342 -0.005619 -0.000245 0.005190 22 H -0.000170 0.004760 -0.030378 -0.003502 0.004101 -0.000180 23 H 0.002953 -0.058146 0.382184 -0.048818 -0.004627 0.005922 7 8 9 10 11 12 1 C 0.001351 0.369826 0.370846 0.370921 -0.050155 -0.003800 2 C -0.004526 -0.028142 -0.032843 -0.028189 0.387628 -0.040501 3 C -0.028582 0.004647 -0.005032 -0.005524 -0.027824 0.004231 4 C 0.371109 0.000388 -0.000025 0.001467 0.001986 -0.000132 5 H -0.031311 -0.000008 -0.000048 -0.000016 -0.000090 0.000002 6 H -0.032296 -0.000053 0.000171 0.002460 0.000026 0.000005 7 H 0.578227 -0.000009 0.002160 -0.000274 0.000161 -0.000014 8 H -0.000009 0.579512 -0.032718 -0.031537 -0.005470 0.002256 9 H 0.002160 -0.032718 0.585027 -0.032369 -0.005712 -0.000316 10 H -0.000274 -0.031537 -0.032369 0.578406 0.004978 0.000073 11 C 0.000161 -0.005470 -0.005712 0.004978 4.998632 0.364447 12 C -0.000014 0.002256 -0.000316 0.000073 0.364447 5.083928 13 H 0.000000 -0.000076 -0.000024 0.000000 -0.026856 0.370868 14 H -0.000000 0.002645 0.000330 -0.000109 -0.032265 0.377463 15 H 0.000000 0.000537 0.000097 -0.000029 -0.036366 0.376344 16 H 0.000006 -0.000039 -0.000009 -0.000175 0.373702 -0.040458 17 H 0.000139 -0.000065 0.005822 -0.000030 0.368723 -0.040064 18 H -0.000052 -0.004567 0.006026 -0.002690 -0.049385 -0.005250 19 C 0.005186 -0.000129 0.000008 0.000256 -0.000572 -0.000165 20 H -0.000186 -0.000001 -0.000003 0.000003 0.000758 -0.000134 21 H -0.000033 -0.000031 0.000002 0.000151 0.000129 0.000012 22 H -0.000038 0.000003 0.000006 -0.000023 -0.000166 0.000003 23 H -0.002837 -0.000155 0.000569 -0.000035 -0.007526 0.000521 13 14 15 16 17 18 1 C 0.000106 0.002183 -0.000683 0.005730 -0.007856 -0.050253 2 C 0.003985 -0.005032 -0.004155 -0.039909 -0.037096 0.378365 3 C -0.000106 0.000019 -0.000015 -0.004896 -0.006159 -0.055591 4 C 0.000002 0.000005 -0.000001 0.000161 0.000227 0.002858 5 H -0.000000 0.000000 -0.000000 -0.000002 -0.000025 -0.000153 6 H -0.000000 -0.000000 0.000000 -0.000004 0.000005 0.000567 7 H 0.000000 -0.000000 0.000000 0.000006 0.000139 -0.000052 8 H -0.000076 0.002645 0.000537 -0.000039 -0.000065 -0.004567 9 H -0.000024 0.000330 0.000097 -0.000009 0.005822 0.006026 10 H 0.000000 -0.000109 -0.000029 -0.000175 -0.000030 -0.002690 11 C -0.026856 -0.032265 -0.036366 0.373702 0.368723 -0.049385 12 C 0.370868 0.377463 0.376344 -0.040458 -0.040064 -0.005250 13 H 0.579235 -0.031428 -0.031240 -0.003813 -0.002026 -0.000005 14 H -0.031428 0.572686 -0.032834 0.005105 -0.004666 -0.000239 15 H -0.031240 -0.032834 0.579913 -0.003824 0.005333 0.006169 16 H -0.003813 0.005105 -0.003824 0.615563 -0.039196 -0.003813 17 H -0.002026 -0.004666 0.005333 -0.039196 0.617911 0.006703 18 H -0.000005 -0.000239 0.006169 -0.003813 0.006703 0.649308 19 C 0.000003 -0.000004 0.000008 0.000879 0.000104 -0.008513 20 H 0.000002 0.000002 0.000004 0.001822 -0.000007 0.002016 21 H -0.000000 0.000000 -0.000003 0.000000 -0.000006 0.003601 22 H -0.000000 0.000000 0.000000 -0.000139 0.000013 0.000438 23 H -0.000019 0.000002 0.000025 0.002693 0.004083 0.005818 19 20 21 22 23 1 C 0.002565 0.000096 0.000369 -0.000170 0.002953 2 C -0.033070 -0.004015 -0.007298 0.004760 -0.058146 3 C 0.375997 -0.031388 -0.033342 -0.030378 0.382184 4 C -0.054573 0.005318 -0.005619 -0.003502 -0.048818 5 H -0.004068 -0.000053 -0.000245 0.004101 -0.004627 6 H -0.005693 -0.000033 0.005190 -0.000180 0.005922 7 H 0.005186 -0.000186 -0.000033 -0.000038 -0.002837 8 H -0.000129 -0.000001 -0.000031 0.000003 -0.000155 9 H 0.000008 -0.000003 0.000002 0.000006 0.000569 10 H 0.000256 0.000003 0.000151 -0.000023 -0.000035 11 C -0.000572 0.000758 0.000129 -0.000166 -0.007526 12 C -0.000165 -0.000134 0.000012 0.000003 0.000521 13 H 0.000003 0.000002 -0.000000 -0.000000 -0.000019 14 H -0.000004 0.000002 0.000000 0.000000 0.000002 15 H 0.000008 0.000004 -0.000003 0.000000 0.000025 16 H 0.000879 0.001822 0.000000 -0.000139 0.002693 17 H 0.000104 -0.000007 -0.000006 0.000013 0.004083 18 H -0.008513 0.002016 0.003601 0.000438 0.005818 19 C 5.109669 0.369901 0.371322 0.367990 -0.047296 20 H 0.369901 0.582326 -0.032119 -0.031191 -0.003456 21 H 0.371322 -0.032119 0.585009 -0.032322 0.005948 22 H 0.367990 -0.031191 -0.032322 0.587272 -0.003674 23 H -0.047296 -0.003456 0.005948 -0.003674 0.641775 Mulliken charges: 1 1 C -0.454799 2 C -0.059855 3 C -0.070311 4 C -0.445343 5 H 0.137511 6 H 0.138824 7 H 0.141822 8 H 0.143184 9 H 0.138036 10 H 0.142284 11 C -0.258782 12 C -0.449319 13 H 0.141392 14 H 0.146137 15 H 0.140720 16 H 0.130614 17 H 0.128131 18 H 0.118642 19 C -0.449804 20 H 0.140336 21 H 0.139287 22 H 0.137197 23 H 0.124096 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031296 2 C 0.058786 3 C 0.053785 4 C -0.027186 11 C -0.000036 12 C -0.021070 19 C -0.032984 Electronic spatial extent (au): = 1079.3115 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0306 Y= -0.0400 Z= 0.0420 Tot= 0.0656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6904 YY= -48.4628 ZZ= -47.8934 XY= 0.0081 XZ= -0.0265 YZ= -0.0905 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3415 YY= -0.1140 ZZ= 0.4555 XY= 0.0081 XZ= -0.0265 YZ= -0.0905 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9617 YYY= -1.0567 ZZZ= -0.2341 XYY= -1.3601 XXY= -0.3764 XXZ= 0.8522 XZZ= 0.0502 YZZ= 0.6945 YYZ= 0.7792 XYZ= -1.0513 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -964.4412 YYYY= -377.2579 ZZZZ= -167.7686 XXXY= -4.2877 XXXZ= 0.0181 YYYX= 1.9751 YYYZ= 0.6032 ZZZX= -0.7541 ZZZY= 0.4652 XXYY= -222.6235 XXZZ= -185.5279 YYZZ= -89.4806 XXYZ= -5.3401 YYXZ= 0.1567 ZZXY= 1.7839 N-N= 3.311301379021D+02 E-N=-1.299968693357D+03 KE= 2.735361676373D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001005 0.001482222 0.000002534 2 6 -0.000002022 -0.002746461 0.000006190 3 6 0.000018944 0.002760794 -0.000000083 4 6 -0.000000738 -0.001499789 -0.000010734 5 1 -0.000000131 0.000000362 -0.000000331 6 1 -0.000002590 0.000000288 0.000002932 7 1 -0.000003542 0.000000733 0.000005220 8 1 0.000001276 -0.000005834 -0.000008941 9 1 -0.000002855 0.000000770 -0.000008538 10 1 -0.000000751 0.000001195 0.000006420 11 6 0.000001055 0.000007503 0.000002403 12 6 -0.000006200 0.000001516 -0.000000498 13 1 0.000000474 0.000000249 0.000000890 14 1 -0.000002005 0.000002795 0.000007740 15 1 0.000001291 0.000000159 -0.000003489 16 1 0.000000918 -0.000003248 0.000002549 17 1 -0.000000492 -0.000004088 -0.000002548 18 1 -0.000000729 0.000010840 -0.000002922 19 6 -0.000007548 -0.000002599 0.000005756 20 1 0.000000910 0.000000812 0.000000894 21 1 0.000004713 -0.000000872 -0.000000137 22 1 -0.000000727 -0.000000262 -0.000002293 23 1 0.000001753 -0.000007085 -0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002760794 RMS 0.000533144 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001247918 RMS 0.000202783 Search for a saddle point. Step number 1 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00268 0.00270 0.00281 Eigenvalues --- 0.00332 0.03020 0.03031 0.03200 0.04599 Eigenvalues --- 0.04629 0.04708 0.05054 0.05115 0.05245 Eigenvalues --- 0.05294 0.05362 0.05390 0.05449 0.05461 Eigenvalues --- 0.05502 0.05529 0.08765 0.12523 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16945 0.17027 0.17877 0.17943 Eigenvalues --- 0.21943 0.25739 0.28179 0.28729 0.28743 Eigenvalues --- 0.28817 0.29164 0.33527 0.33624 0.33645 Eigenvalues --- 0.33761 0.33900 0.33959 0.33979 0.34022 Eigenvalues --- 0.34023 0.34031 0.34054 0.34111 0.34199 Eigenvalues --- 0.34228 0.34244 0.34274 Eigenvectors required to have negative eigenvalues: D20 D26 D21 D19 D27 1 -0.31098 -0.31098 -0.31098 -0.31098 -0.31098 D25 D23 D24 D22 D13 1 -0.31098 -0.31098 -0.31098 -0.31098 -0.12000 RFO step: Lambda0=2.392303136D-03 Lambda=-5.84165693D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11711034 RMS(Int)= 0.00443623 Iteration 2 RMS(Cart)= 0.00655751 RMS(Int)= 0.00001774 Iteration 3 RMS(Cart)= 0.00001360 RMS(Int)= 0.00001120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90571 0.00001 0.00000 0.00003 0.00003 2.90575 R2 2.06947 0.00000 0.00000 0.00001 0.00001 2.06948 R3 2.07366 0.00000 0.00000 0.00001 0.00001 2.07367 R4 2.06870 -0.00000 0.00000 -0.00001 -0.00001 2.06869 R5 2.97365 0.00001 0.00000 0.00004 0.00004 2.97369 R6 2.91749 0.00001 0.00000 0.00002 0.00002 2.91752 R7 2.08136 -0.00001 0.00000 -0.00003 -0.00003 2.08133 R8 2.90542 -0.00001 0.00000 -0.00002 -0.00002 2.90540 R9 2.90387 0.00001 0.00000 0.00002 0.00002 2.90389 R10 2.07934 -0.00001 0.00000 -0.00002 -0.00002 2.07932 R11 2.07239 0.00000 0.00000 0.00000 0.00000 2.07240 R12 2.07294 -0.00000 0.00000 -0.00001 -0.00001 2.07293 R13 2.06920 -0.00000 0.00000 -0.00001 -0.00001 2.06920 R14 2.89662 0.00001 0.00000 0.00002 0.00002 2.89664 R15 2.07734 0.00000 0.00000 0.00001 0.00001 2.07735 R16 2.07970 -0.00000 0.00000 -0.00001 -0.00001 2.07969 R17 2.07143 -0.00000 0.00000 -0.00000 -0.00000 2.07143 R18 2.06995 -0.00001 0.00000 -0.00002 -0.00002 2.06994 R19 2.07399 -0.00000 0.00000 -0.00000 -0.00000 2.07399 R20 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 R21 2.07498 0.00000 0.00000 0.00000 0.00000 2.07499 R22 2.07278 -0.00000 0.00000 -0.00001 -0.00001 2.07278 A1 1.93270 0.00001 0.00000 0.00009 0.00009 1.93279 A2 1.95341 0.00001 0.00000 0.00008 0.00008 1.95349 A3 1.95020 -0.00001 0.00000 -0.00010 -0.00010 1.95010 A4 1.87415 -0.00001 0.00000 -0.00001 -0.00001 1.87414 A5 1.86941 -0.00000 0.00000 -0.00004 -0.00004 1.86936 A6 1.88004 -0.00000 0.00000 -0.00002 -0.00002 1.88002 A7 2.00871 0.00016 0.00000 -0.00117 -0.00123 2.00748 A8 1.95419 -0.00055 0.00000 -0.00679 -0.00681 1.94738 A9 1.84962 0.00041 0.00000 0.00916 0.00916 1.85878 A10 1.91769 0.00002 0.00000 -0.00422 -0.00425 1.91343 A11 1.86360 0.00001 0.00000 0.00474 0.00473 1.86833 A12 1.86044 -0.00002 0.00000 -0.00043 -0.00040 1.86004 A13 2.02258 0.00016 0.00000 -0.00118 -0.00124 2.02134 A14 1.93000 0.00002 0.00000 -0.00434 -0.00437 1.92563 A15 1.86219 0.00001 0.00000 0.00489 0.00488 1.86707 A16 1.92710 -0.00055 0.00000 -0.00694 -0.00696 1.92014 A17 1.84660 0.00041 0.00000 0.00926 0.00926 1.85587 A18 1.86580 -0.00002 0.00000 -0.00041 -0.00038 1.86542 A19 1.91777 0.00000 0.00000 -0.00000 -0.00000 1.91777 A20 1.95580 -0.00000 0.00000 -0.00001 -0.00001 1.95579 A21 1.95800 -0.00001 0.00000 -0.00005 -0.00005 1.95795 A22 1.87123 0.00000 0.00000 0.00002 0.00002 1.87125 A23 1.87591 0.00000 0.00000 0.00000 0.00000 1.87591 A24 1.88128 0.00001 0.00000 0.00004 0.00004 1.88132 A25 2.01371 0.00001 0.00000 0.00006 0.00006 2.01377 A26 1.88854 -0.00001 0.00000 -0.00007 -0.00007 1.88846 A27 1.89922 -0.00000 0.00000 0.00001 0.00001 1.89923 A28 1.89555 -0.00000 0.00000 -0.00002 -0.00002 1.89553 A29 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A30 1.84800 0.00000 0.00000 0.00002 0.00002 1.84803 A31 1.93446 -0.00000 0.00000 -0.00001 -0.00001 1.93445 A32 1.95778 0.00000 0.00000 0.00001 0.00001 1.95779 A33 1.93910 0.00000 0.00000 0.00001 0.00001 1.93911 A34 1.87312 -0.00000 0.00000 -0.00002 -0.00002 1.87309 A35 1.87737 0.00000 0.00000 0.00001 0.00001 1.87738 A36 1.87852 -0.00000 0.00000 -0.00001 -0.00001 1.87851 A37 1.94271 0.00000 0.00000 0.00002 0.00002 1.94273 A38 1.93498 0.00000 0.00000 0.00000 0.00000 1.93498 A39 1.94574 -0.00000 0.00000 -0.00002 -0.00002 1.94573 A40 1.87738 0.00000 0.00000 0.00002 0.00002 1.87741 A41 1.88065 0.00000 0.00000 0.00000 0.00000 1.88065 A42 1.87942 -0.00000 0.00000 -0.00003 -0.00003 1.87939 D1 3.02841 0.00023 0.00000 0.00743 0.00743 3.03583 D2 -1.04840 -0.00009 0.00000 -0.00540 -0.00539 -1.05379 D3 0.97334 -0.00015 0.00000 -0.00403 -0.00404 0.96930 D4 -1.16423 0.00023 0.00000 0.00753 0.00753 -1.15671 D5 1.04215 -0.00008 0.00000 -0.00530 -0.00530 1.03685 D6 3.06389 -0.00015 0.00000 -0.00393 -0.00394 3.05995 D7 0.94598 0.00023 0.00000 0.00749 0.00749 0.95347 D8 -3.13083 -0.00009 0.00000 -0.00534 -0.00533 -3.13616 D9 -1.10908 -0.00015 0.00000 -0.00397 -0.00398 -1.11306 D10 -0.00000 -0.00125 0.00000 -0.09896 -0.09896 -0.09896 D11 -2.20975 -0.00064 0.00000 -0.08453 -0.08453 -2.29428 D12 2.05054 -0.00063 0.00000 -0.08456 -0.08456 1.96599 D13 -2.22494 -0.00065 0.00000 -0.08503 -0.08504 -2.30997 D14 1.84850 -0.00004 0.00000 -0.07060 -0.07061 1.77789 D15 -0.17439 -0.00003 0.00000 -0.07063 -0.07063 -0.24503 D16 2.04718 -0.00064 0.00000 -0.08497 -0.08497 1.96221 D17 -0.16257 -0.00002 0.00000 -0.07054 -0.07054 -0.23311 D18 -2.18546 -0.00002 0.00000 -0.07057 -0.07057 -2.25603 D19 1.07155 0.00013 0.00000 0.18799 0.18798 1.25954 D20 -3.08487 0.00013 0.00000 0.18795 0.18794 -2.89693 D21 -1.08456 0.00013 0.00000 0.18794 0.18793 -0.89663 D22 -2.95667 -0.00007 0.00000 0.17759 0.17760 -2.77908 D23 -0.82991 -0.00007 0.00000 0.17754 0.17755 -0.65236 D24 1.17040 -0.00007 0.00000 0.17753 0.17755 1.34794 D25 -0.94360 -0.00006 0.00000 0.18081 0.18081 -0.76279 D26 1.18316 -0.00006 0.00000 0.18077 0.18077 1.36392 D27 -3.09972 -0.00006 0.00000 0.18076 0.18076 -2.91896 D28 3.06054 0.00024 0.00000 0.00843 0.00843 3.06897 D29 -1.14426 0.00024 0.00000 0.00845 0.00845 -1.13581 D30 0.97485 0.00024 0.00000 0.00846 0.00846 0.98332 D31 -1.01144 -0.00009 0.00000 -0.00467 -0.00467 -1.01611 D32 1.06694 -0.00009 0.00000 -0.00466 -0.00465 1.06229 D33 -3.09713 -0.00009 0.00000 -0.00464 -0.00463 -3.10176 D34 1.00135 -0.00015 0.00000 -0.00350 -0.00351 0.99785 D35 3.07974 -0.00015 0.00000 -0.00348 -0.00349 3.07625 D36 -1.08433 -0.00015 0.00000 -0.00346 -0.00347 -1.08781 D37 -0.93889 -0.00007 0.00000 -0.00444 -0.00443 -0.94332 D38 1.15018 -0.00007 0.00000 -0.00440 -0.00439 1.14579 D39 -3.03935 -0.00007 0.00000 -0.00445 -0.00443 -3.04379 D40 3.08246 0.00013 0.00000 0.00609 0.00608 3.08854 D41 -1.11166 0.00014 0.00000 0.00613 0.00612 -1.10553 D42 0.98199 0.00013 0.00000 0.00609 0.00608 0.98807 D43 1.08175 -0.00006 0.00000 -0.00112 -0.00112 1.08063 D44 -3.11236 -0.00006 0.00000 -0.00108 -0.00108 -3.11344 D45 -1.01871 -0.00006 0.00000 -0.00112 -0.00112 -1.01984 D46 3.05867 -0.00000 0.00000 -0.00051 -0.00051 3.05816 D47 -1.13115 -0.00000 0.00000 -0.00053 -0.00053 -1.13168 D48 0.97235 -0.00000 0.00000 -0.00053 -0.00053 0.97182 D49 0.93568 0.00000 0.00000 -0.00044 -0.00044 0.93524 D50 3.02905 -0.00000 0.00000 -0.00046 -0.00046 3.02859 D51 -1.15064 -0.00000 0.00000 -0.00046 -0.00046 -1.15110 D52 -1.07494 -0.00000 0.00000 -0.00046 -0.00046 -1.07539 D53 1.01843 -0.00000 0.00000 -0.00048 -0.00048 1.01795 D54 3.12193 -0.00000 0.00000 -0.00048 -0.00048 3.12145 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.415299 0.001800 NO RMS Displacement 0.117157 0.001200 NO Predicted change in Energy= 6.045571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063766 0.098767 -0.061388 2 6 0 0.016611 0.032878 1.474130 3 6 0 1.421443 0.010964 2.182796 4 6 0 2.640438 -0.078802 1.250157 5 1 0 3.564575 -0.012741 1.836911 6 1 0 2.670933 -1.028653 0.702303 7 1 0 2.658994 0.732307 0.514820 8 1 0 -0.941628 0.002658 -0.484749 9 1 0 0.480170 1.049282 -0.418152 10 1 0 0.669480 -0.709572 -0.483374 11 6 0 -0.844743 1.169761 2.065015 12 6 0 -2.356645 1.023416 1.859296 13 1 0 -2.899807 1.821768 2.378104 14 1 0 -2.636597 1.072636 0.801456 15 1 0 -2.718350 0.065616 2.254658 16 1 0 -0.641692 1.229229 3.143749 17 1 0 -0.506943 2.127794 1.641674 18 1 0 -0.489542 -0.910900 1.731344 19 6 0 1.474740 -1.114368 3.227854 20 1 0 0.642459 -1.038334 3.938346 21 1 0 1.410284 -2.098937 2.746034 22 1 0 2.408660 -1.085122 3.802356 23 1 0 1.519927 0.960335 2.730256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537655 0.000000 3 C 2.624378 1.573608 0.000000 4 C 2.896709 2.635736 1.537473 0.000000 5 H 3.983923 3.566755 2.170993 1.096665 0.000000 6 H 2.941364 2.961079 2.198610 1.096946 1.765789 7 H 2.732873 2.896837 2.198639 1.094972 1.767229 8 H 1.095121 2.180905 3.563703 3.980921 5.069143 9 H 1.097339 2.197430 2.954494 2.953403 3.965697 10 H 1.094703 2.193010 2.862357 2.699570 3.775033 11 C 2.548334 1.543885 2.547996 3.790698 4.570824 12 C 3.225273 2.600358 3.924750 5.153326 6.011237 13 H 4.207448 3.538756 4.689388 5.964793 6.741406 14 H 2.997479 2.927986 4.416213 5.419801 6.380027 15 H 3.620129 2.844346 4.140777 5.454034 6.297285 16 H 3.471097 2.156906 2.581497 4.008618 4.576352 17 H 2.709811 2.165838 2.914182 3.863724 4.604049 18 H 2.130602 1.101393 2.169218 3.274248 4.153757 19 C 3.779108 2.553009 1.536671 2.518439 2.741481 20 H 4.198304 2.758901 2.188560 3.484104 3.742543 21 H 3.811120 2.846875 2.183814 2.798549 3.133638 22 H 4.672113 3.520292 2.190657 2.753202 2.519745 23 H 3.264350 2.167485 1.100326 2.127450 2.434241 6 7 8 9 10 6 H 0.000000 7 H 1.770953 0.000000 8 H 3.939961 3.807362 0.000000 9 H 3.220664 2.391272 1.766740 0.000000 10 H 2.348075 2.652088 1.761517 1.770215 0.000000 11 C 4.364629 3.856248 2.805854 2.817096 3.509851 12 C 5.552131 5.200864 2.922117 3.637988 4.201045 13 H 6.478144 5.963139 3.916575 4.454215 5.228341 14 H 5.709214 5.314251 2.381617 3.346973 3.969534 15 H 5.714157 5.690987 3.265739 4.282761 4.424378 16 H 4.693844 4.248850 3.841932 3.738729 4.316728 17 H 4.576513 3.638728 3.037570 2.525958 3.735030 18 H 3.325867 3.754109 2.439270 3.066429 2.507756 19 C 2.795824 3.489014 4.568370 4.354757 3.819099 20 H 3.819263 4.349956 4.812148 4.833586 4.434007 21 H 2.628988 3.814910 4.515103 4.559438 3.592799 22 H 3.111640 3.764786 5.548601 5.107587 4.640395 23 H 3.064879 2.501525 4.160849 3.316848 3.720117 11 12 13 14 15 11 C 0.000000 12 C 1.532835 0.000000 13 H 2.178629 1.096154 0.000000 14 H 2.194710 1.095363 1.765304 0.000000 15 H 2.183003 1.097508 1.769813 1.769907 0.000000 16 H 1.099288 2.152496 2.456908 3.080666 2.541060 17 H 1.100525 2.165273 2.522257 2.520863 3.085231 18 H 2.136974 2.691473 3.700697 3.067402 2.488981 19 C 3.456796 4.595931 5.336631 5.251046 4.463347 20 H 3.255276 4.191406 4.812711 5.004846 3.917722 21 H 4.029060 4.972439 5.838167 5.497045 4.687468 22 H 4.322903 5.561434 6.217582 6.254274 5.477755 23 H 2.465375 3.973709 4.516650 4.583620 4.357718 16 17 18 19 20 16 H 0.000000 17 H 1.755508 0.000000 18 H 2.568694 3.040067 0.000000 19 C 3.158924 4.117602 2.477770 0.000000 20 H 2.724384 4.076788 2.483651 1.096937 0.000000 21 H 3.930073 4.770811 2.459749 1.098036 1.770887 22 H 3.885181 4.846867 3.566373 1.096866 1.772046 23 H 2.217178 2.579956 2.921868 2.134019 2.494817 21 22 23 21 H 0.000000 22 H 1.772115 0.000000 23 H 3.061278 2.474498 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412075 1.671810 -0.480104 2 6 0 -0.281145 0.155275 -0.262482 3 6 0 1.106815 -0.317764 0.308520 4 6 0 2.182482 0.772601 0.442187 5 1 0 3.079534 0.355466 0.915441 6 1 0 2.486263 1.173321 -0.532714 7 1 0 1.845528 1.612356 1.058820 8 1 0 -1.358304 1.912141 -0.976270 9 1 0 -0.388870 2.225223 0.467180 10 1 0 0.391532 2.061315 -1.113253 11 6 0 -1.420446 -0.391483 0.624439 12 6 0 -2.800076 -0.451141 -0.040877 13 1 0 -3.532292 -0.926762 0.621843 14 1 0 -3.182992 0.544768 -0.288588 15 1 0 -2.765916 -1.034660 -0.969780 16 1 0 -1.144895 -1.404043 0.951894 17 1 0 -1.479750 0.215612 1.540449 18 1 0 -0.400246 -0.314135 -1.251692 19 6 0 1.650479 -1.494606 -0.516604 20 1 0 0.918241 -2.308895 -0.580093 21 1 0 1.884293 -1.178468 -1.541821 22 1 0 2.568217 -1.903621 -0.076627 23 1 0 0.923450 -0.697772 1.324733 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7116768 1.5606674 1.2665718 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1122386725 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49548/Gau-681692.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999854 0.007810 -0.002975 0.014937 Ang= 1.96 deg. 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 canonical form, NReq=46000066. 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) = -276.389202027 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303047 0.000454763 0.000232190 2 6 0.000791140 -0.000970139 0.000485210 3 6 0.000660374 0.000646448 -0.001328153 4 6 0.000013160 -0.000569320 0.000163744 5 1 0.000049454 -0.000064718 -0.000021946 6 1 -0.000166297 -0.000141527 0.000017420 7 1 0.000123084 -0.000079787 0.000017931 8 1 -0.000616368 0.000351486 0.000032488 9 1 0.000093018 -0.000013141 0.000334800 10 1 -0.000245751 -0.000035397 -0.000246242 11 6 -0.000588521 0.000113001 0.001330876 12 6 0.000172093 0.000155638 -0.000498876 13 1 -0.000125063 0.000109485 -0.000202179 14 1 0.000025180 -0.000301027 -0.000528318 15 1 0.000159311 0.000147114 0.000026330 16 1 -0.001162359 -0.000083524 0.000034573 17 1 0.000322842 0.000036448 0.000693719 18 1 0.000966224 -0.000424542 -0.000390628 19 6 -0.000458683 0.000295415 0.000707429 20 1 -0.000048031 -0.000127678 0.000147097 21 1 -0.000012484 0.000148526 -0.000067129 22 1 -0.000067423 0.000069865 0.000069927 23 1 0.000418148 0.000282610 -0.001010263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001330876 RMS 0.000454218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001921679 RMS 0.000502892 Search for a saddle point. Step number 2 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00112 0.00265 0.00270 0.00281 0.00327 Eigenvalues --- 0.00525 0.03021 0.03029 0.03207 0.04598 Eigenvalues --- 0.04628 0.04708 0.05059 0.05115 0.05245 Eigenvalues --- 0.05294 0.05362 0.05390 0.05449 0.05461 Eigenvalues --- 0.05502 0.05529 0.08767 0.12523 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16943 0.17026 0.17879 0.17943 Eigenvalues --- 0.21946 0.25739 0.28179 0.28729 0.28743 Eigenvalues --- 0.28817 0.29164 0.33527 0.33624 0.33645 Eigenvalues --- 0.33761 0.33900 0.33959 0.33979 0.34022 Eigenvalues --- 0.34023 0.34031 0.34054 0.34111 0.34199 Eigenvalues --- 0.34228 0.34244 0.34274 Eigenvectors required to have negative eigenvalues: D10 D16 D11 D17 D12 1 0.30222 0.30074 0.29853 0.29705 0.29653 D13 D18 D14 D15 D27 1 0.29542 0.29505 0.29173 0.28972 -0.15212 RFO step: Lambda0=1.199159522D-03 Lambda=-1.21223058D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15709043 RMS(Int)= 0.00941953 Iteration 2 RMS(Cart)= 0.01735334 RMS(Int)= 0.00012806 Iteration 3 RMS(Cart)= 0.00019931 RMS(Int)= 0.00000192 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90575 -0.00035 0.00000 0.00043 0.00043 2.90618 R2 2.06948 0.00052 0.00000 -0.00053 -0.00053 2.06895 R3 2.07367 -0.00009 0.00000 0.00009 0.00009 2.07376 R4 2.06869 -0.00001 0.00000 0.00002 0.00002 2.06870 R5 2.97369 -0.00014 0.00000 0.00019 0.00019 2.97387 R6 2.91752 0.00113 0.00000 -0.00140 -0.00140 2.91612 R7 2.08133 -0.00017 0.00000 0.00018 0.00018 2.08151 R8 2.90540 -0.00004 0.00000 0.00005 0.00005 2.90545 R9 2.90389 0.00028 0.00000 -0.00034 -0.00034 2.90355 R10 2.07932 -0.00022 0.00000 0.00023 0.00023 2.07954 R11 2.07240 0.00003 0.00000 -0.00003 -0.00003 2.07237 R12 2.07293 0.00011 0.00000 -0.00011 -0.00011 2.07282 R13 2.06920 -0.00007 0.00000 0.00007 0.00007 2.06927 R14 2.89664 -0.00008 0.00000 0.00009 0.00009 2.89673 R15 2.07735 -0.00019 0.00000 0.00019 0.00019 2.07754 R16 2.07969 -0.00014 0.00000 0.00014 0.00014 2.07983 R17 2.07143 0.00005 0.00000 -0.00005 -0.00005 2.07138 R18 2.06994 0.00049 0.00000 -0.00050 -0.00050 2.06944 R19 2.07399 -0.00017 0.00000 0.00018 0.00018 2.07417 R20 2.07291 0.00012 0.00000 -0.00013 -0.00013 2.07278 R21 2.07499 -0.00010 0.00000 0.00011 0.00011 2.07509 R22 2.07278 -0.00002 0.00000 0.00002 0.00002 2.07280 A1 1.93279 -0.00036 0.00000 0.00099 0.00099 1.93378 A2 1.95349 -0.00052 0.00000 0.00142 0.00142 1.95491 A3 1.95010 0.00059 0.00000 -0.00177 -0.00176 1.94833 A4 1.87414 0.00022 0.00000 0.00039 0.00039 1.87452 A5 1.86936 0.00003 0.00000 -0.00058 -0.00058 1.86879 A6 1.88002 0.00006 0.00000 -0.00049 -0.00049 1.87953 A7 2.00748 0.00006 0.00000 -0.00041 -0.00040 2.00708 A8 1.94738 -0.00171 0.00000 0.00383 0.00383 1.95122 A9 1.85878 0.00040 0.00000 0.00066 0.00065 1.85944 A10 1.91343 0.00167 0.00000 -0.00372 -0.00372 1.90971 A11 1.86833 -0.00035 0.00000 -0.00112 -0.00112 1.86721 A12 1.86004 -0.00007 0.00000 0.00080 0.00080 1.86084 A13 2.02134 0.00032 0.00000 -0.00054 -0.00054 2.02079 A14 1.92563 -0.00040 0.00000 0.00126 0.00126 1.92689 A15 1.86707 0.00001 0.00000 -0.00030 -0.00030 1.86677 A16 1.92014 0.00004 0.00000 0.00024 0.00024 1.92039 A17 1.85587 -0.00004 0.00000 -0.00084 -0.00084 1.85502 A18 1.86542 0.00007 0.00000 0.00012 0.00012 1.86554 A19 1.91777 0.00009 0.00000 -0.00023 -0.00023 1.91753 A20 1.95579 -0.00034 0.00000 0.00089 0.00089 1.95669 A21 1.95795 0.00024 0.00000 -0.00063 -0.00063 1.95732 A22 1.87125 0.00006 0.00000 0.00008 0.00008 1.87132 A23 1.87591 -0.00009 0.00000 -0.00007 -0.00007 1.87584 A24 1.88132 0.00004 0.00000 -0.00003 -0.00003 1.88129 A25 2.01377 -0.00192 0.00000 0.00332 0.00332 2.01709 A26 1.88846 0.00128 0.00000 -0.00486 -0.00485 1.88361 A27 1.89923 0.00046 0.00000 0.00095 0.00094 1.90017 A28 1.89553 0.00026 0.00000 -0.00129 -0.00128 1.89424 A29 1.91159 0.00039 0.00000 0.00180 0.00180 1.91339 A30 1.84803 -0.00034 0.00000 -0.00032 -0.00032 1.84771 A31 1.93445 0.00030 0.00000 -0.00097 -0.00097 1.93348 A32 1.95779 -0.00020 0.00000 0.00061 0.00061 1.95840 A33 1.93911 -0.00020 0.00000 0.00059 0.00059 1.93970 A34 1.87309 0.00002 0.00000 -0.00031 -0.00031 1.87279 A35 1.87738 0.00003 0.00000 -0.00038 -0.00038 1.87700 A36 1.87851 0.00006 0.00000 0.00042 0.00042 1.87893 A37 1.94273 0.00025 0.00000 -0.00058 -0.00058 1.94215 A38 1.93498 -0.00022 0.00000 0.00050 0.00050 1.93549 A39 1.94573 -0.00001 0.00000 0.00000 0.00000 1.94573 A40 1.87741 -0.00002 0.00000 0.00007 0.00007 1.87747 A41 1.88065 -0.00012 0.00000 0.00021 0.00021 1.88087 A42 1.87939 0.00011 0.00000 -0.00021 -0.00021 1.87918 D1 3.03583 -0.00002 0.00000 -0.03778 -0.03778 2.99805 D2 -1.05379 0.00086 0.00000 -0.03994 -0.03994 -1.09373 D3 0.96930 0.00012 0.00000 -0.03660 -0.03660 0.93271 D4 -1.15671 -0.00032 0.00000 -0.03567 -0.03567 -1.19237 D5 1.03685 0.00056 0.00000 -0.03783 -0.03783 0.99902 D6 3.05995 -0.00019 0.00000 -0.03448 -0.03448 3.02547 D7 0.95347 -0.00020 0.00000 -0.03655 -0.03655 0.91692 D8 -3.13616 0.00068 0.00000 -0.03871 -0.03871 3.10831 D9 -1.11306 -0.00006 0.00000 -0.03537 -0.03537 -1.14843 D10 -0.09896 -0.00125 0.00000 0.15712 0.15712 0.05816 D11 -2.29428 -0.00122 0.00000 0.15614 0.15614 -2.13814 D12 1.96599 -0.00110 0.00000 0.15551 0.15551 2.12150 D13 -2.30997 -0.00040 0.00000 0.15539 0.15539 -2.15459 D14 1.77789 -0.00036 0.00000 0.15440 0.15440 1.93230 D15 -0.24503 -0.00025 0.00000 0.15378 0.15378 -0.09125 D16 1.96221 -0.00096 0.00000 0.15693 0.15693 2.11914 D17 -0.23311 -0.00093 0.00000 0.15595 0.15594 -0.07717 D18 -2.25603 -0.00081 0.00000 0.15532 0.15532 -2.10071 D19 1.25954 -0.00098 0.00000 -0.22059 -0.22058 1.03895 D20 -2.89693 -0.00099 0.00000 -0.22370 -0.22370 -3.12063 D21 -0.89663 -0.00048 0.00000 -0.22613 -0.22613 -1.12276 D22 -2.77908 -0.00090 0.00000 -0.22111 -0.22111 -3.00018 D23 -0.65236 -0.00090 0.00000 -0.22422 -0.22422 -0.87658 D24 1.34794 -0.00039 0.00000 -0.22665 -0.22665 1.12129 D25 -0.76279 -0.00052 0.00000 -0.22385 -0.22384 -0.98664 D26 1.36392 -0.00052 0.00000 -0.22696 -0.22696 1.13696 D27 -2.91896 -0.00001 0.00000 -0.22939 -0.22939 3.13484 D28 3.06897 0.00023 0.00000 -0.00691 -0.00691 3.06206 D29 -1.13581 0.00015 0.00000 -0.00640 -0.00640 -1.14221 D30 0.98332 0.00013 0.00000 -0.00625 -0.00625 0.97707 D31 -1.01611 -0.00003 0.00000 -0.00541 -0.00541 -1.02152 D32 1.06229 -0.00011 0.00000 -0.00490 -0.00490 1.05740 D33 -3.10176 -0.00013 0.00000 -0.00475 -0.00475 -3.10651 D34 0.99785 0.00005 0.00000 -0.00561 -0.00561 0.99224 D35 3.07625 -0.00003 0.00000 -0.00510 -0.00510 3.07116 D36 -1.08781 -0.00005 0.00000 -0.00495 -0.00495 -1.09275 D37 -0.94332 0.00013 0.00000 -0.00579 -0.00579 -0.94911 D38 1.14579 0.00012 0.00000 -0.00575 -0.00575 1.14004 D39 -3.04379 0.00011 0.00000 -0.00567 -0.00567 -3.04946 D40 3.08854 -0.00001 0.00000 -0.00623 -0.00623 3.08231 D41 -1.10553 -0.00002 0.00000 -0.00619 -0.00619 -1.11173 D42 0.98807 -0.00003 0.00000 -0.00611 -0.00611 0.98196 D43 1.08063 -0.00002 0.00000 -0.00543 -0.00543 1.07520 D44 -3.11344 -0.00002 0.00000 -0.00539 -0.00539 -3.11883 D45 -1.01984 -0.00004 0.00000 -0.00531 -0.00531 -1.02515 D46 3.05816 0.00048 0.00000 -0.02756 -0.02756 3.03060 D47 -1.13168 0.00057 0.00000 -0.02821 -0.02821 -1.15989 D48 0.97182 0.00037 0.00000 -0.02683 -0.02683 0.94499 D49 0.93524 -0.00006 0.00000 -0.02253 -0.02253 0.91271 D50 3.02859 0.00003 0.00000 -0.02318 -0.02318 3.00541 D51 -1.15110 -0.00016 0.00000 -0.02180 -0.02180 -1.17290 D52 -1.07539 -0.00001 0.00000 -0.02242 -0.02241 -1.09781 D53 1.01795 0.00008 0.00000 -0.02306 -0.02306 0.99489 D54 3.12145 -0.00011 0.00000 -0.02169 -0.02168 3.09977 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.527698 0.001800 NO RMS Displacement 0.167291 0.001200 NO Predicted change in Energy= 1.992543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019718 -0.060152 0.028136 2 6 0 -0.013117 -0.019429 1.565465 3 6 0 1.416019 -0.001982 2.224111 4 6 0 2.601992 0.052640 1.247183 5 1 0 3.541281 0.142783 1.805979 6 1 0 2.674372 -0.854363 0.634592 7 1 0 2.539106 0.910166 0.569143 8 1 0 -1.034354 -0.216686 -0.352236 9 1 0 0.354405 0.874022 -0.409592 10 1 0 0.597530 -0.878338 -0.356531 11 6 0 -0.843871 1.161075 2.110952 12 6 0 -2.323780 1.169059 1.711526 13 1 0 -2.861899 1.971713 2.228897 14 1 0 -2.461489 1.324962 0.636365 15 1 0 -2.810072 0.221107 1.975412 16 1 0 -0.778189 1.142524 3.208220 17 1 0 -0.371122 2.104123 1.797125 18 1 0 -0.512944 -0.940148 1.905649 19 6 0 1.578434 -1.191489 3.183019 20 1 0 0.773768 -1.214889 3.928062 21 1 0 1.550759 -2.142772 2.635204 22 1 0 2.532537 -1.145434 3.722189 23 1 0 1.476885 0.911488 2.834728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537882 0.000000 3 C 2.624316 1.573706 0.000000 4 C 2.893468 2.635392 1.537499 0.000000 5 H 3.985301 3.566217 2.170836 1.096651 0.000000 6 H 2.873445 2.964159 2.199222 1.096887 1.765780 7 H 2.789585 2.893208 2.198240 1.095009 1.767200 8 H 1.094839 2.181607 3.562021 3.981669 5.071839 9 H 1.097385 2.198676 2.971666 2.910535 3.949638 10 H 1.094711 2.191958 2.845635 2.730657 3.792731 11 C 2.551224 1.543145 2.544133 3.721383 4.512148 12 C 3.107002 2.602499 3.952237 5.072005 5.954922 13 H 4.129143 3.538410 4.711272 5.873731 6.672672 14 H 2.872408 2.943661 4.395087 5.256495 6.228868 15 H 3.414245 2.837053 4.239277 5.463436 6.354095 16 H 3.483481 2.152700 2.663252 4.056986 4.650116 17 H 2.817249 2.165943 2.794972 3.653823 4.376508 18 H 2.131366 1.101487 2.168518 3.334970 4.197548 19 C 3.713126 2.554064 1.536492 2.518529 2.743954 20 H 4.143968 2.762278 2.187939 3.483697 3.742410 21 H 3.687887 2.845810 2.184063 2.802058 3.142221 22 H 4.619293 3.521321 2.190509 2.750611 2.519707 23 H 3.325788 2.167428 1.100448 2.126919 2.431246 6 7 8 9 10 6 H 0.000000 7 H 1.770916 0.000000 8 H 3.890387 3.858543 0.000000 9 H 3.075692 2.394190 1.766802 0.000000 10 H 2.301342 2.797380 1.760922 1.769941 0.000000 11 C 4.315051 3.726213 2.828746 2.805602 3.510742 12 C 5.498686 5.001972 2.800361 3.429120 4.123438 13 H 6.417072 5.749133 3.845940 4.302460 5.174445 14 H 5.579116 5.018220 2.321794 3.037537 3.898458 15 H 5.747483 5.573697 2.960199 4.016025 4.272995 16 H 4.746714 4.245370 3.819675 3.800450 4.322492 17 H 4.402176 3.376818 3.231994 2.628524 3.804155 18 H 3.432481 3.811157 2.427613 3.066569 2.520800 19 C 2.794497 3.488867 4.502769 4.321045 3.686279 20 H 3.819584 4.349094 4.752543 4.832666 4.301403 21 H 2.631530 3.816526 4.395158 4.450066 3.384955 22 H 3.104527 3.763938 5.494199 5.088621 4.522339 23 H 3.064768 2.502237 4.211394 3.433216 3.763094 11 12 13 14 15 11 C 0.000000 12 C 1.532884 0.000000 13 H 2.177954 1.096129 0.000000 14 H 2.194984 1.095099 1.764872 0.000000 15 H 2.183542 1.097601 1.769622 1.770043 0.000000 16 H 1.099389 2.151662 2.447137 3.079159 2.548995 17 H 1.100599 2.166690 2.531389 2.514775 3.086424 18 H 2.137007 2.786676 3.755132 3.246326 2.574913 19 C 3.542802 4.792155 5.534687 5.398051 4.765787 20 H 3.400566 4.493445 5.124419 5.268112 4.326527 21 H 4.113939 5.180102 6.046952 5.667334 5.004008 22 H 4.395019 5.743122 6.406752 6.369102 5.784646 23 H 2.443779 3.971521 4.507345 4.529300 4.426404 16 17 18 19 20 16 H 0.000000 17 H 1.755438 0.000000 18 H 2.470743 3.049504 0.000000 19 C 3.316915 4.072165 2.463475 0.000000 20 H 2.912755 4.107007 2.412730 1.096870 0.000000 21 H 4.067618 4.736256 2.497484 1.098092 1.770922 22 H 4.057070 4.764108 3.552029 1.096876 1.772139 23 H 2.297440 2.431898 2.872483 2.134041 2.492234 21 22 23 21 H 0.000000 22 H 1.772035 0.000000 23 H 3.061661 2.476472 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482062 1.554424 -0.594568 2 6 0 -0.280413 0.057996 -0.302808 3 6 0 1.120301 -0.317518 0.308373 4 6 0 2.059615 0.863449 0.603177 5 1 0 2.968852 0.501846 1.098327 6 1 0 2.372193 1.380808 -0.312135 7 1 0 1.597161 1.603588 1.264519 8 1 0 -1.412181 1.720758 -1.147636 9 1 0 -0.536798 2.149162 0.326054 10 1 0 0.331505 1.959840 -1.204598 11 6 0 -1.400424 -0.506507 0.596198 12 6 0 -2.821696 -0.391043 0.033714 13 1 0 -3.538542 -0.912990 0.678074 14 1 0 -3.152392 0.649958 -0.045012 15 1 0 -2.889102 -0.838271 -0.966372 16 1 0 -1.183004 -1.568193 0.781145 17 1 0 -1.350548 -0.013522 1.578948 18 1 0 -0.359750 -0.463452 -1.269798 19 6 0 1.833584 -1.348141 -0.580362 20 1 0 1.202556 -2.228303 -0.754271 21 1 0 2.078922 -0.917317 -1.560161 22 1 0 2.769813 -1.692410 -0.124191 23 1 0 0.927886 -0.807461 1.274767 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8261741 1.5161846 1.2835008 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.3228982045 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49548/Gau-681692.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999727 -0.009698 0.006000 -0.020382 Ang= -2.68 deg. 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 canonical form, NReq=46000066. 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) = -276.389014546 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019161 0.000030234 0.000138187 2 6 0.000354972 0.000403959 -0.000121006 3 6 0.000226650 -0.000365927 -0.000034443 4 6 0.000121490 -0.000091197 0.000122977 5 1 0.000029533 0.000059775 -0.000039892 6 1 -0.000113722 0.000117739 0.000230670 7 1 0.000119316 0.000107896 -0.000184365 8 1 -0.000287095 0.000131745 0.000032214 9 1 0.000114578 -0.000093495 0.000307176 10 1 -0.000169264 -0.000107529 -0.000260802 11 6 -0.000868378 -0.000078750 0.000734339 12 6 0.000053486 0.000075066 0.000028118 13 1 -0.000036632 0.000036701 -0.000030212 14 1 0.000061126 -0.000146040 -0.000249314 15 1 0.000026369 0.000023774 0.000033930 16 1 0.000000355 0.000278341 0.000024106 17 1 -0.000217314 -0.000082170 -0.000197609 18 1 0.000224198 0.000164533 -0.000677505 19 6 0.000132995 -0.000161530 0.000550956 20 1 0.000021043 -0.000063699 0.000105020 21 1 -0.000022055 0.000035749 0.000008130 22 1 0.000046505 -0.000078009 0.000039640 23 1 0.000162682 -0.000197166 -0.000560314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868378 RMS 0.000237235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000808630 RMS 0.000238129 Search for a saddle point. Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00212 0.00269 0.00280 0.00298 0.00348 Eigenvalues --- 0.00467 0.03026 0.03067 0.03224 0.04600 Eigenvalues --- 0.04625 0.04709 0.05070 0.05117 0.05245 Eigenvalues --- 0.05294 0.05363 0.05390 0.05450 0.05461 Eigenvalues --- 0.05502 0.05529 0.08768 0.12523 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16943 0.17024 0.17880 0.17942 Eigenvalues --- 0.21949 0.25739 0.28180 0.28729 0.28743 Eigenvalues --- 0.28817 0.29164 0.33527 0.33624 0.33645 Eigenvalues --- 0.33761 0.33900 0.33959 0.33979 0.34022 Eigenvalues --- 0.34023 0.34031 0.34054 0.34111 0.34199 Eigenvalues --- 0.34228 0.34244 0.34274 Eigenvectors required to have negative eigenvalues: D10 D16 D11 D13 D12 1 0.32772 0.32089 0.31890 0.31823 0.31681 D17 D18 D14 D15 D21 1 0.31207 0.30999 0.30942 0.30733 -0.09465 RFO step: Lambda0=1.452562501D-04 Lambda=-7.46760257D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05797482 RMS(Int)= 0.00074491 Iteration 2 RMS(Cart)= 0.00133829 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90618 -0.00021 0.00000 -0.00074 -0.00074 2.90544 R2 2.06895 0.00024 0.00000 0.00059 0.00059 2.06953 R3 2.07376 -0.00016 0.00000 -0.00060 -0.00060 2.07315 R4 2.06870 0.00008 0.00000 0.00032 0.00032 2.06902 R5 2.97387 0.00075 0.00000 0.00418 0.00418 2.97805 R6 2.91612 0.00073 0.00000 0.00263 0.00263 2.91876 R7 2.08151 -0.00045 0.00000 -0.00173 -0.00173 2.07978 R8 2.90545 0.00005 0.00000 0.00025 0.00025 2.90571 R9 2.90355 0.00067 0.00000 0.00297 0.00297 2.90652 R10 2.07954 -0.00047 0.00000 -0.00176 -0.00176 2.07778 R11 2.07237 0.00001 0.00000 0.00002 0.00002 2.07239 R12 2.07282 -0.00023 0.00000 -0.00103 -0.00103 2.07178 R13 2.06927 0.00019 0.00000 0.00083 0.00083 2.07009 R14 2.89673 -0.00004 0.00000 -0.00014 -0.00014 2.89659 R15 2.07754 0.00002 0.00000 0.00021 0.00021 2.07776 R16 2.07983 -0.00011 0.00000 -0.00035 -0.00035 2.07949 R17 2.07138 0.00003 0.00000 0.00009 0.00009 2.07148 R18 2.06944 0.00022 0.00000 0.00053 0.00053 2.06997 R19 2.07417 -0.00002 0.00000 0.00002 0.00002 2.07419 R20 2.07278 0.00006 0.00000 0.00015 0.00015 2.07293 R21 2.07509 -0.00003 0.00000 -0.00007 -0.00007 2.07503 R22 2.07280 0.00006 0.00000 0.00024 0.00024 2.07304 A1 1.93378 -0.00019 0.00000 -0.00132 -0.00132 1.93245 A2 1.95491 -0.00043 0.00000 -0.00320 -0.00320 1.95171 A3 1.94833 0.00049 0.00000 0.00383 0.00384 1.95217 A4 1.87452 0.00021 0.00000 0.00056 0.00056 1.87508 A5 1.86879 -0.00008 0.00000 -0.00022 -0.00022 1.86857 A6 1.87953 0.00001 0.00000 0.00039 0.00039 1.87992 A7 2.00708 0.00012 0.00000 0.00290 0.00290 2.00997 A8 1.95122 -0.00076 0.00000 -0.00230 -0.00233 1.94889 A9 1.85944 0.00004 0.00000 -0.00531 -0.00531 1.85412 A10 1.90971 0.00081 0.00000 0.00680 0.00680 1.91651 A11 1.86721 -0.00018 0.00000 -0.00054 -0.00053 1.86668 A12 1.86084 -0.00004 0.00000 -0.00234 -0.00235 1.85848 A13 2.02079 0.00005 0.00000 0.00124 0.00123 2.02202 A14 1.92689 0.00022 0.00000 0.00464 0.00464 1.93153 A15 1.86677 -0.00008 0.00000 -0.00190 -0.00190 1.86487 A16 1.92039 -0.00013 0.00000 0.00057 0.00055 1.92094 A17 1.85502 -0.00007 0.00000 -0.00455 -0.00455 1.85048 A18 1.86554 -0.00000 0.00000 -0.00066 -0.00066 1.86488 A19 1.91753 0.00007 0.00000 0.00041 0.00041 1.91794 A20 1.95669 -0.00028 0.00000 -0.00205 -0.00205 1.95463 A21 1.95732 0.00026 0.00000 0.00207 0.00207 1.95939 A22 1.87132 0.00006 0.00000 0.00005 0.00005 1.87137 A23 1.87584 -0.00013 0.00000 -0.00065 -0.00065 1.87519 A24 1.88129 0.00001 0.00000 0.00014 0.00014 1.88143 A25 2.01709 -0.00058 0.00000 -0.00177 -0.00178 2.01531 A26 1.88361 0.00043 0.00000 0.00410 0.00410 1.88771 A27 1.90017 0.00011 0.00000 -0.00213 -0.00214 1.89804 A28 1.89424 0.00013 0.00000 0.00251 0.00251 1.89675 A29 1.91339 0.00005 0.00000 -0.00294 -0.00294 1.91044 A30 1.84771 -0.00009 0.00000 0.00057 0.00057 1.84828 A31 1.93348 0.00010 0.00000 0.00074 0.00074 1.93422 A32 1.95840 -0.00013 0.00000 -0.00084 -0.00084 1.95757 A33 1.93970 -0.00005 0.00000 -0.00037 -0.00037 1.93933 A34 1.87279 0.00006 0.00000 0.00099 0.00099 1.87378 A35 1.87700 -0.00001 0.00000 -0.00002 -0.00002 1.87698 A36 1.87893 0.00002 0.00000 -0.00047 -0.00047 1.87846 A37 1.94215 0.00014 0.00000 0.00097 0.00097 1.94312 A38 1.93549 -0.00007 0.00000 -0.00038 -0.00038 1.93510 A39 1.94573 0.00009 0.00000 0.00075 0.00075 1.94648 A40 1.87747 -0.00004 0.00000 -0.00032 -0.00032 1.87715 A41 1.88087 -0.00010 0.00000 -0.00041 -0.00041 1.88045 A42 1.87918 -0.00003 0.00000 -0.00070 -0.00070 1.87848 D1 2.99805 -0.00004 0.00000 0.00927 0.00927 3.00732 D2 -1.09373 0.00052 0.00000 0.01905 0.01904 -1.07469 D3 0.93271 0.00009 0.00000 0.01190 0.01190 0.94461 D4 -1.19237 -0.00019 0.00000 0.00693 0.00694 -1.18544 D5 0.99902 0.00037 0.00000 0.01672 0.01671 1.01573 D6 3.02547 -0.00006 0.00000 0.00956 0.00957 3.03504 D7 0.91692 -0.00013 0.00000 0.00790 0.00790 0.92482 D8 3.10831 0.00043 0.00000 0.01768 0.01767 3.12599 D9 -1.14843 0.00000 0.00000 0.01053 0.01053 -1.13789 D10 0.05816 -0.00020 0.00000 0.09157 0.09159 0.14974 D11 -2.13814 -0.00025 0.00000 0.08578 0.08579 -2.05236 D12 2.12150 -0.00032 0.00000 0.08522 0.08523 2.20673 D13 -2.15459 0.00005 0.00000 0.08666 0.08665 -2.06793 D14 1.93230 0.00000 0.00000 0.08087 0.08085 2.01315 D15 -0.09125 -0.00007 0.00000 0.08030 0.08029 -0.01095 D16 2.11914 -0.00021 0.00000 0.08627 0.08628 2.20541 D17 -0.07717 -0.00026 0.00000 0.08048 0.08048 0.00331 D18 -2.10071 -0.00033 0.00000 0.07992 0.07992 -2.02079 D19 1.03895 -0.00027 0.00000 -0.02312 -0.02312 1.01584 D20 -3.12063 -0.00017 0.00000 -0.01793 -0.01793 -3.13856 D21 -1.12276 0.00001 0.00000 -0.01621 -0.01621 -1.13897 D22 -3.00018 -0.00005 0.00000 -0.01566 -0.01566 -3.01584 D23 -0.87658 0.00005 0.00000 -0.01047 -0.01047 -0.88706 D24 1.12129 0.00023 0.00000 -0.00875 -0.00876 1.11254 D25 -0.98664 0.00012 0.00000 -0.01416 -0.01416 -1.00080 D26 1.13696 0.00021 0.00000 -0.00897 -0.00897 1.12799 D27 3.13484 0.00039 0.00000 -0.00725 -0.00725 3.12758 D28 3.06206 -0.00011 0.00000 -0.02112 -0.02112 3.04094 D29 -1.14221 -0.00016 0.00000 -0.02210 -0.02210 -1.16431 D30 0.97707 -0.00016 0.00000 -0.02191 -0.02191 0.95516 D31 -1.02152 0.00012 0.00000 -0.01328 -0.01328 -1.03480 D32 1.05740 0.00007 0.00000 -0.01426 -0.01426 1.04314 D33 -3.10651 0.00007 0.00000 -0.01407 -0.01407 -3.12058 D34 0.99224 0.00002 0.00000 -0.01624 -0.01624 0.97600 D35 3.07116 -0.00003 0.00000 -0.01722 -0.01722 3.05394 D36 -1.09275 -0.00003 0.00000 -0.01703 -0.01703 -1.10978 D37 -0.94911 0.00003 0.00000 -0.01407 -0.01407 -0.96318 D38 1.14004 0.00003 0.00000 -0.01409 -0.01408 1.12596 D39 -3.04946 -0.00000 0.00000 -0.01472 -0.01472 -3.06418 D40 3.08231 -0.00010 0.00000 -0.01972 -0.01972 3.06259 D41 -1.11173 -0.00011 0.00000 -0.01973 -0.01973 -1.13146 D42 0.98196 -0.00013 0.00000 -0.02037 -0.02037 0.96159 D43 1.07520 0.00005 0.00000 -0.01429 -0.01429 1.06092 D44 -3.11883 0.00005 0.00000 -0.01430 -0.01430 -3.13313 D45 -1.02515 0.00002 0.00000 -0.01494 -0.01494 -1.04008 D46 3.03060 0.00021 0.00000 0.00064 0.00064 3.03124 D47 -1.15989 0.00027 0.00000 0.00185 0.00185 -1.15804 D48 0.94499 0.00018 0.00000 0.00042 0.00041 0.94540 D49 0.91271 -0.00004 0.00000 -0.00541 -0.00541 0.90730 D50 3.00541 0.00002 0.00000 -0.00420 -0.00420 3.00121 D51 -1.17290 -0.00007 0.00000 -0.00563 -0.00563 -1.17854 D52 -1.09781 -0.00004 0.00000 -0.00589 -0.00589 -1.10369 D53 0.99489 0.00002 0.00000 -0.00468 -0.00467 0.99022 D54 3.09977 -0.00007 0.00000 -0.00611 -0.00611 3.09366 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.169859 0.001800 NO RMS Displacement 0.057962 0.001200 NO Predicted change in Energy= 3.962421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040990 -0.116668 0.056669 2 6 0 -0.022545 -0.025042 1.591318 3 6 0 1.411508 -0.012667 2.244658 4 6 0 2.592279 0.113585 1.267849 5 1 0 3.530010 0.215569 1.827250 6 1 0 2.691175 -0.770347 0.626874 7 1 0 2.500965 0.990302 0.617442 8 1 0 -1.063034 -0.257001 -0.310875 9 1 0 0.354433 0.793521 -0.411036 10 1 0 0.550590 -0.962641 -0.308195 11 6 0 -0.840007 1.182575 2.100259 12 6 0 -2.314360 1.204045 1.681544 13 1 0 -2.846878 2.026937 2.172337 14 1 0 -2.435067 1.335167 0.600758 15 1 0 -2.818539 0.270118 1.961435 16 1 0 -0.785647 1.194834 3.198346 17 1 0 -0.349830 2.108564 1.763824 18 1 0 -0.535182 -0.926633 1.959545 19 6 0 1.605643 -1.239885 3.151239 20 1 0 0.815693 -1.304775 3.909569 21 1 0 1.578671 -2.167776 2.564709 22 1 0 2.569246 -1.205429 3.674403 23 1 0 1.458398 0.873627 2.893672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537492 0.000000 3 C 2.628281 1.575916 0.000000 4 C 2.907590 2.638400 1.537633 0.000000 5 H 3.999672 3.568502 2.171260 1.096663 0.000000 6 H 2.866559 2.974880 2.197465 1.096341 1.765382 7 H 2.828672 2.889197 2.200157 1.095445 1.767138 8 H 1.095151 2.180541 3.565642 3.998876 5.088315 9 H 1.097065 2.195809 2.969857 2.879048 3.927879 10 H 1.094881 2.194476 2.856691 2.794757 3.850356 11 C 2.550042 1.544540 2.553188 3.690018 4.484047 12 C 3.090745 2.602155 3.959744 5.043347 5.929163 13 H 4.116321 3.539076 4.722188 5.836389 6.638135 14 H 2.852273 2.941367 4.394906 5.216462 6.191924 15 H 3.390061 2.835787 4.248938 5.457336 6.350201 16 H 3.484922 2.157072 2.682362 4.038106 4.632899 17 H 2.821598 2.165444 2.798773 3.589142 4.317477 18 H 2.126312 1.100570 2.169384 3.367715 4.224679 19 C 3.680947 2.561287 1.538064 2.520414 2.752178 20 H 4.121934 2.777525 2.190084 3.485209 3.743663 21 H 3.622238 2.846523 2.185149 2.813157 3.167318 22 H 4.592030 3.528447 2.192536 2.744418 2.520770 23 H 3.358189 2.167238 1.099515 2.122887 2.421130 6 7 8 9 10 6 H 0.000000 7 H 1.770919 0.000000 8 H 3.903458 3.888396 0.000000 9 H 2.997216 2.388324 1.767156 0.000000 10 H 2.343808 2.911143 1.761169 1.770073 0.000000 11 C 4.295813 3.660301 2.817035 2.807962 3.512315 12 C 5.483241 4.936127 2.769513 3.416120 4.106279 13 H 6.394004 5.664956 3.816388 4.294592 5.160756 14 H 5.541862 4.948093 2.290971 3.016359 3.875599 15 H 5.763729 5.533724 2.919425 3.996288 4.245226 16 H 4.750021 4.183864 3.807808 3.806373 4.328517 17 H 4.339181 3.269821 3.226288 2.637298 3.812652 18 H 3.494255 3.833284 2.425250 3.061045 2.514526 19 C 2.787698 3.492200 4.480415 4.288363 3.627351 20 H 3.818263 4.352656 4.737044 4.825270 4.239913 21 H 2.635465 3.823079 4.347257 4.372996 3.280682 22 H 3.080843 3.764427 5.474981 5.058855 4.471577 23 H 3.059536 2.506348 4.231437 3.485146 3.801045 11 12 13 14 15 11 C 0.000000 12 C 1.532808 0.000000 13 H 2.178457 1.096177 0.000000 14 H 2.194539 1.095381 1.765784 0.000000 15 H 2.183218 1.097613 1.769660 1.769977 0.000000 16 H 1.099501 2.153541 2.448216 3.080218 2.552978 17 H 1.100416 2.164324 2.531559 2.509797 3.084389 18 H 2.135761 2.789721 3.756700 3.251400 2.577971 19 C 3.599176 4.847599 5.608503 5.427999 4.823808 20 H 3.493115 4.588628 5.247162 5.337130 4.413973 21 H 4.158193 5.225404 6.110242 5.677834 5.063865 22 H 4.450113 5.798850 6.483733 6.398834 5.842922 23 H 2.451044 3.976447 4.515069 4.541975 4.418764 16 17 18 19 20 16 H 0.000000 17 H 1.755760 0.000000 18 H 2.469409 3.047143 0.000000 19 C 3.412966 4.118361 2.470099 0.000000 20 H 3.052568 4.196849 2.402176 1.096948 0.000000 21 H 4.159163 4.758951 2.524883 1.098056 1.770750 22 H 4.152493 4.811847 3.557519 1.097005 1.772038 23 H 2.287299 2.464004 2.843921 2.134233 2.488081 21 22 23 21 H 0.000000 22 H 1.771658 0.000000 23 H 3.061505 2.483143 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490828 1.512273 -0.654330 2 6 0 -0.282155 0.028775 -0.308536 3 6 0 1.124841 -0.324224 0.307311 4 6 0 2.017668 0.873932 0.670074 5 1 0 2.922405 0.523742 1.181433 6 1 0 2.341166 1.428768 -0.218447 7 1 0 1.513913 1.579081 1.340146 8 1 0 -1.430510 1.654865 -1.198408 9 1 0 -0.533601 2.138657 0.245317 10 1 0 0.311182 1.898890 -1.291567 11 6 0 -1.403985 -0.506186 0.608479 12 6 0 -2.825972 -0.386483 0.048904 13 1 0 -3.546747 -0.886586 0.706160 14 1 0 -3.144128 0.656885 -0.051195 15 1 0 -2.901799 -0.853587 -0.941459 16 1 0 -1.197194 -1.564964 0.820915 17 1 0 -1.346381 0.012486 1.577280 18 1 0 -0.364715 -0.522851 -1.257296 19 6 0 1.890258 -1.294450 -0.608352 20 1 0 1.301119 -2.196267 -0.815563 21 1 0 2.122561 -0.821985 -1.571960 22 1 0 2.838384 -1.611055 -0.156424 23 1 0 0.935387 -0.857909 1.249766 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8457876 1.4951309 1.2917941 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1150501897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.14D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49548/Gau-681692.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999981 0.000925 0.002742 -0.005426 Ang= 0.70 deg. 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 canonical form, NReq=46000066. 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) = -276.389014464 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502833 0.000331389 -0.000006155 2 6 0.000153324 -0.000044882 0.000683879 3 6 -0.000401137 -0.000253020 0.000204886 4 6 -0.000277415 -0.000066566 -0.000274308 5 1 -0.000051811 0.000016046 -0.000003558 6 1 -0.000088441 -0.000035914 -0.000228641 7 1 -0.000039828 0.000054608 0.000026091 8 1 0.000124560 -0.000007347 0.000033469 9 1 0.000099488 -0.000087314 -0.000094461 10 1 0.000181701 -0.000202656 0.000058843 11 6 0.000181683 0.000286041 -0.000101679 12 6 -0.000059965 -0.000120358 0.000057650 13 1 0.000043758 0.000022700 -0.000068664 14 1 -0.000028888 -0.000020868 0.000092812 15 1 -0.000052358 0.000007551 0.000053709 16 1 0.000060302 -0.000015077 -0.000232874 17 1 -0.000081339 0.000243041 0.000010692 18 1 0.000076219 -0.000229301 0.000148064 19 6 -0.000135992 -0.000022395 -0.000305167 20 1 0.000025958 0.000063566 -0.000085847 21 1 0.000014930 -0.000068940 0.000005413 22 1 0.000011065 0.000078185 -0.000121110 23 1 -0.000258646 0.000071510 0.000146957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683879 RMS 0.000173912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001358488 RMS 0.000246653 Search for a saddle point. Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00447 0.00278 0.00283 0.00300 0.00358 Eigenvalues --- 0.00487 0.03026 0.03078 0.03242 0.04603 Eigenvalues --- 0.04641 0.04709 0.05073 0.05119 0.05245 Eigenvalues --- 0.05295 0.05363 0.05390 0.05452 0.05461 Eigenvalues --- 0.05502 0.05530 0.08767 0.12524 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16944 0.17036 0.17870 0.17942 Eigenvalues --- 0.21950 0.25749 0.28177 0.28729 0.28743 Eigenvalues --- 0.28820 0.29164 0.33528 0.33624 0.33646 Eigenvalues --- 0.33761 0.33900 0.33959 0.33979 0.34022 Eigenvalues --- 0.34023 0.34031 0.34054 0.34111 0.34199 Eigenvalues --- 0.34228 0.34244 0.34274 Eigenvectors required to have negative eigenvalues: D14 D11 D13 D10 D15 1 -0.34238 -0.34172 -0.33433 -0.33368 -0.32634 D17 D12 D16 D18 D24 1 -0.32574 -0.32569 -0.31769 -0.30970 0.05167 RFO step: Lambda0=6.527882788D-05 Lambda=-7.50235013D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02889043 RMS(Int)= 0.00016000 Iteration 2 RMS(Cart)= 0.00030929 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90544 -0.00001 0.00000 -0.00004 -0.00004 2.90540 R2 2.06953 -0.00013 0.00000 -0.00009 -0.00009 2.06944 R3 2.07315 0.00000 0.00000 0.00009 0.00009 2.07324 R4 2.06902 0.00024 0.00000 0.00028 0.00028 2.06931 R5 2.97805 -0.00136 0.00000 -0.00358 -0.00358 2.97447 R6 2.91876 0.00022 0.00000 0.00045 0.00045 2.91921 R7 2.07978 0.00020 0.00000 0.00057 0.00057 2.08035 R8 2.90571 -0.00005 0.00000 -0.00015 -0.00015 2.90555 R9 2.90652 -0.00035 0.00000 -0.00106 -0.00106 2.90546 R10 2.07778 0.00013 0.00000 0.00045 0.00045 2.07823 R11 2.07239 -0.00004 0.00000 -0.00006 -0.00006 2.07233 R12 2.07178 0.00016 0.00000 0.00048 0.00048 2.07226 R13 2.07009 0.00003 0.00000 -0.00014 -0.00014 2.06995 R14 2.89659 0.00005 0.00000 0.00009 0.00009 2.89667 R15 2.07776 -0.00023 0.00000 -0.00047 -0.00047 2.07729 R16 2.07949 0.00017 0.00000 0.00026 0.00026 2.07975 R17 2.07148 -0.00003 0.00000 -0.00005 -0.00005 2.07142 R18 2.06997 -0.00009 0.00000 -0.00004 -0.00004 2.06993 R19 2.07419 0.00003 0.00000 -0.00003 -0.00003 2.07416 R20 2.07293 -0.00008 0.00000 -0.00010 -0.00010 2.07283 R21 2.07503 0.00005 0.00000 0.00005 0.00005 2.07508 R22 2.07304 -0.00005 0.00000 -0.00012 -0.00012 2.07292 A1 1.93245 0.00005 0.00000 0.00018 0.00018 1.93263 A2 1.95171 0.00019 0.00000 0.00077 0.00077 1.95248 A3 1.95217 -0.00027 0.00000 -0.00117 -0.00117 1.95099 A4 1.87508 -0.00003 0.00000 0.00015 0.00015 1.87523 A5 1.86857 0.00008 0.00000 0.00032 0.00032 1.86889 A6 1.87992 -0.00002 0.00000 -0.00022 -0.00022 1.87970 A7 2.00997 -0.00108 0.00000 -0.00480 -0.00480 2.00518 A8 1.94889 0.00041 0.00000 -0.00015 -0.00016 1.94873 A9 1.85412 0.00025 0.00000 0.00192 0.00192 1.85604 A10 1.91651 0.00049 0.00000 0.00101 0.00100 1.91751 A11 1.86668 0.00009 0.00000 0.00032 0.00032 1.86701 A12 1.85848 -0.00012 0.00000 0.00232 0.00232 1.86080 A13 2.02202 -0.00080 0.00000 -0.00356 -0.00356 2.01846 A14 1.93153 0.00025 0.00000 -0.00151 -0.00152 1.93000 A15 1.86487 0.00014 0.00000 0.00119 0.00120 1.86607 A16 1.92094 0.00032 0.00000 0.00004 0.00003 1.92097 A17 1.85048 0.00022 0.00000 0.00281 0.00282 1.85329 A18 1.86488 -0.00010 0.00000 0.00171 0.00171 1.86659 A19 1.91794 0.00000 0.00000 0.00017 0.00017 1.91812 A20 1.95463 0.00005 0.00000 0.00028 0.00028 1.95491 A21 1.95939 -0.00012 0.00000 -0.00074 -0.00074 1.95864 A22 1.87137 0.00006 0.00000 0.00057 0.00057 1.87195 A23 1.87519 0.00003 0.00000 0.00012 0.00012 1.87530 A24 1.88143 -0.00002 0.00000 -0.00035 -0.00035 1.88108 A25 2.01531 -0.00000 0.00000 -0.00092 -0.00092 2.01439 A26 1.88771 -0.00004 0.00000 0.00055 0.00055 1.88826 A27 1.89804 0.00012 0.00000 0.00112 0.00112 1.89916 A28 1.89675 -0.00003 0.00000 -0.00065 -0.00065 1.89610 A29 1.91044 -0.00003 0.00000 0.00017 0.00017 1.91062 A30 1.84828 -0.00002 0.00000 -0.00023 -0.00023 1.84805 A31 1.93422 -0.00004 0.00000 0.00002 0.00002 1.93424 A32 1.95757 0.00005 0.00000 0.00010 0.00010 1.95767 A33 1.93933 0.00004 0.00000 0.00004 0.00004 1.93937 A34 1.87378 -0.00003 0.00000 -0.00030 -0.00030 1.87348 A35 1.87698 -0.00000 0.00000 0.00012 0.00012 1.87711 A36 1.87846 -0.00002 0.00000 0.00000 0.00000 1.87847 A37 1.94312 -0.00008 0.00000 -0.00017 -0.00017 1.94295 A38 1.93510 0.00011 0.00000 0.00025 0.00025 1.93536 A39 1.94648 -0.00018 0.00000 -0.00079 -0.00079 1.94569 A40 1.87715 0.00001 0.00000 0.00021 0.00021 1.87737 A41 1.88045 0.00013 0.00000 0.00033 0.00033 1.88079 A42 1.87848 0.00002 0.00000 0.00021 0.00021 1.87869 D1 3.00732 -0.00020 0.00000 0.01206 0.01205 3.01938 D2 -1.07469 -0.00007 0.00000 0.00932 0.00932 -1.06538 D3 0.94461 0.00014 0.00000 0.01312 0.01312 0.95773 D4 -1.18544 -0.00007 0.00000 0.01288 0.01288 -1.17256 D5 1.01573 0.00005 0.00000 0.01014 0.01014 1.02587 D6 3.03504 0.00027 0.00000 0.01394 0.01395 3.04898 D7 0.92482 -0.00015 0.00000 0.01231 0.01231 0.93713 D8 3.12599 -0.00002 0.00000 0.00957 0.00957 3.13556 D9 -1.13789 0.00019 0.00000 0.01337 0.01337 -1.12452 D10 0.14974 0.00030 0.00000 -0.04044 -0.04044 0.10930 D11 -2.05236 0.00029 0.00000 -0.03625 -0.03625 -2.08861 D12 2.20673 0.00020 0.00000 -0.03818 -0.03818 2.16855 D13 -2.06793 0.00019 0.00000 -0.03723 -0.03723 -2.10517 D14 2.01315 0.00019 0.00000 -0.03304 -0.03304 1.98011 D15 -0.01095 0.00009 0.00000 -0.03497 -0.03497 -0.04592 D16 2.20541 0.00004 0.00000 -0.04065 -0.04065 2.16477 D17 0.00331 0.00004 0.00000 -0.03646 -0.03646 -0.03314 D18 -2.02079 -0.00006 0.00000 -0.03838 -0.03838 -2.05917 D19 1.01584 0.00052 0.00000 0.02691 0.02691 1.04274 D20 -3.13856 0.00045 0.00000 0.02585 0.02585 -3.11271 D21 -1.13897 0.00047 0.00000 0.02645 0.02645 -1.11252 D22 -3.01584 -0.00021 0.00000 0.02120 0.02120 -2.99464 D23 -0.88706 -0.00028 0.00000 0.02015 0.02015 -0.86691 D24 1.11254 -0.00026 0.00000 0.02075 0.02075 1.13328 D25 -1.00080 0.00008 0.00000 0.02334 0.02334 -0.97746 D26 1.12799 0.00001 0.00000 0.02228 0.02228 1.15027 D27 3.12758 0.00003 0.00000 0.02288 0.02288 -3.13272 D28 3.04094 -0.00004 0.00000 0.01155 0.01155 3.05249 D29 -1.16431 0.00007 0.00000 0.01256 0.01256 -1.15174 D30 0.95516 -0.00001 0.00000 0.01177 0.01177 0.96693 D31 -1.03480 -0.00007 0.00000 0.00661 0.00661 -1.02819 D32 1.04314 0.00004 0.00000 0.00762 0.00762 1.05076 D33 -3.12058 -0.00004 0.00000 0.00683 0.00683 -3.11375 D34 0.97600 0.00010 0.00000 0.01016 0.01016 0.98616 D35 3.05394 0.00020 0.00000 0.01117 0.01117 3.06511 D36 -1.10978 0.00013 0.00000 0.01037 0.01037 -1.09941 D37 -0.96318 -0.00031 0.00000 -0.00209 -0.00209 -0.96526 D38 1.12596 -0.00028 0.00000 -0.00176 -0.00176 1.12420 D39 -3.06418 -0.00030 0.00000 -0.00185 -0.00185 -3.06603 D40 3.06259 0.00030 0.00000 0.00378 0.00378 3.06637 D41 -1.13146 0.00034 0.00000 0.00410 0.00410 -1.12736 D42 0.96159 0.00032 0.00000 0.00401 0.00401 0.96560 D43 1.06092 -0.00007 0.00000 -0.00048 -0.00048 1.06044 D44 -3.13313 -0.00004 0.00000 -0.00016 -0.00016 -3.13329 D45 -1.04008 -0.00005 0.00000 -0.00025 -0.00025 -1.04033 D46 3.03124 -0.00003 0.00000 0.01117 0.01117 3.04241 D47 -1.15804 -0.00006 0.00000 0.01087 0.01087 -1.14717 D48 0.94540 -0.00002 0.00000 0.01097 0.01097 0.95637 D49 0.90730 0.00005 0.00000 0.01158 0.01158 0.91888 D50 3.00121 0.00001 0.00000 0.01129 0.01129 3.01250 D51 -1.17854 0.00005 0.00000 0.01139 0.01139 -1.16715 D52 -1.10369 0.00011 0.00000 0.01212 0.01212 -1.09157 D53 0.99022 0.00007 0.00000 0.01182 0.01182 1.00204 D54 3.09366 0.00011 0.00000 0.01193 0.01193 3.10558 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.081050 0.001800 NO RMS Displacement 0.028898 0.001200 NO Predicted change in Energy=-4.652480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022291 -0.085454 0.044146 2 6 0 -0.016910 -0.018427 1.580147 3 6 0 1.413128 -0.007773 2.237731 4 6 0 2.595107 0.085885 1.258846 5 1 0 3.535016 0.177854 1.816260 6 1 0 2.677444 -0.806862 0.627386 7 1 0 2.518257 0.956569 0.598662 8 1 0 -1.041691 -0.214111 -0.334694 9 1 0 0.382931 0.829206 -0.406237 10 1 0 0.567967 -0.929437 -0.327852 11 6 0 -0.843298 1.178119 2.101397 12 6 0 -2.322796 1.180293 1.700499 13 1 0 -2.857974 2.002165 2.190047 14 1 0 -2.458059 1.300243 0.620161 15 1 0 -2.813683 0.243799 1.995000 16 1 0 -0.776591 1.189238 3.198569 17 1 0 -0.369714 2.111552 1.761332 18 1 0 -0.525499 -0.929268 1.931752 19 6 0 1.590833 -1.221499 3.164667 20 1 0 0.798118 -1.264763 3.921574 21 1 0 1.555302 -2.158756 2.593635 22 1 0 2.553383 -1.188403 3.689718 23 1 0 1.467557 0.889810 2.870850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537472 0.000000 3 C 2.622647 1.574020 0.000000 4 C 2.890609 2.633771 1.537551 0.000000 5 H 3.982982 3.565172 2.171291 1.096630 0.000000 6 H 2.854674 2.964612 2.197783 1.096594 1.765932 7 H 2.801371 2.888079 2.199503 1.095372 1.767128 8 H 1.095103 2.180616 3.561753 3.981918 5.072129 9 H 1.097111 2.196378 2.958447 2.866836 3.911444 10 H 1.095031 2.193736 2.854116 2.767270 3.824485 11 C 2.550088 1.544779 2.552721 3.704794 4.500163 12 C 3.104504 2.601640 3.956924 5.057525 5.944094 13 H 4.123608 3.539268 4.720639 5.854516 6.658690 14 H 2.860930 2.935928 4.394716 5.236132 6.213483 15 H 3.421419 2.839508 4.241242 5.460940 6.351557 16 H 3.484851 2.157512 2.674119 4.043298 4.639357 17 H 2.810029 2.166589 2.810163 3.625738 4.357651 18 H 2.127979 1.100872 2.168190 3.349854 4.210326 19 C 3.691939 2.557913 1.537504 2.519915 2.748861 20 H 4.135007 2.774870 2.189426 3.484758 3.742205 21 H 3.645171 2.842537 2.184859 2.810920 3.159640 22 H 4.597911 3.524988 2.191423 2.744939 2.517956 23 H 3.340814 2.166668 1.099754 2.125141 2.427639 6 7 8 9 10 6 H 0.000000 7 H 1.770834 0.000000 8 H 3.887019 3.861978 0.000000 9 H 3.001647 2.363400 1.767251 0.000000 10 H 2.318922 2.866893 1.761458 1.770087 0.000000 11 C 4.302148 3.688814 2.812864 2.813113 3.512080 12 C 5.486598 4.969898 2.779857 3.447108 4.113596 13 H 6.401046 5.703475 3.819042 4.315088 5.164414 14 H 5.550976 4.988216 2.282787 3.057220 3.876472 15 H 5.755582 5.557642 2.962619 4.040666 4.267045 16 H 4.746130 4.203531 3.810986 3.803779 4.328078 17 H 4.368997 3.320566 3.202123 2.628543 3.806776 18 H 3.460520 3.820727 2.432011 3.063277 2.510274 19 C 2.791136 3.491199 4.493388 4.291360 3.650923 20 H 3.820106 4.351429 4.754427 4.825664 4.268844 21 H 2.636846 3.822624 4.370484 4.393359 3.319811 22 H 3.088501 3.762548 5.483584 5.055537 4.488854 23 H 3.061969 2.504250 4.217877 3.452447 3.788221 11 12 13 14 15 11 C 0.000000 12 C 1.532853 0.000000 13 H 2.178492 1.096151 0.000000 14 H 2.194636 1.095360 1.765550 0.000000 15 H 2.183276 1.097599 1.769706 1.769951 0.000000 16 H 1.099254 2.152915 2.451555 3.080234 2.547975 17 H 1.100555 2.164596 2.527291 2.514295 3.084816 18 H 2.137956 2.781007 3.755057 3.228897 2.572133 19 C 3.579623 4.819636 5.579765 5.406220 4.786959 20 H 3.460486 4.544401 5.199808 5.299176 4.362631 21 H 4.138879 5.194862 6.078910 5.653878 5.021818 22 H 4.434032 5.774499 6.458446 6.382014 5.807639 23 H 2.452597 3.977547 4.517858 4.543624 4.417404 16 17 18 19 20 16 H 0.000000 17 H 1.755523 0.000000 18 H 2.481116 3.049573 0.000000 19 C 3.378979 4.113674 2.466646 0.000000 20 H 3.004091 4.174922 2.413278 1.096894 0.000000 21 H 4.124649 4.757514 2.505886 1.098085 1.770867 22 H 4.121060 4.811743 3.554872 1.096940 1.772158 23 H 2.287631 2.469665 2.857135 2.135216 2.488845 21 22 23 21 H 0.000000 22 H 1.771765 0.000000 23 H 3.062401 2.483653 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478037 1.531222 -0.627257 2 6 0 -0.281464 0.041412 -0.302229 3 6 0 1.122125 -0.323534 0.309564 4 6 0 2.036792 0.868835 0.634686 5 1 0 2.945760 0.516040 1.136592 6 1 0 2.351249 1.404007 -0.269320 7 1 0 1.553650 1.592102 1.300493 8 1 0 -1.421496 1.690581 -1.159931 9 1 0 -0.504516 2.147413 0.280080 10 1 0 0.322085 1.916375 -1.268003 11 6 0 -1.407091 -0.496630 0.608714 12 6 0 -2.824733 -0.390169 0.035481 13 1 0 -3.549546 -0.881761 0.694669 14 1 0 -3.145211 0.650445 -0.083807 15 1 0 -2.890955 -0.873175 -0.947902 16 1 0 -1.195384 -1.552683 0.828465 17 1 0 -1.362069 0.027153 1.575588 18 1 0 -0.365340 -0.497921 -1.258265 19 6 0 1.861451 -1.324658 -0.593246 20 1 0 1.254972 -2.220149 -0.776156 21 1 0 2.092369 -0.875925 -1.568493 22 1 0 2.808289 -1.647898 -0.143478 23 1 0 0.931884 -0.833476 1.265192 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8369309 1.5054254 1.2880284 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2444704589 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.08D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49548/Gau-681692.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 0.001626 -0.001054 0.003324 Ang= 0.44 deg. 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 canonical form, NReq=46000066. 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) = -276.389018124 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123142 0.000118226 -0.000147995 2 6 -0.000058823 0.000179428 0.000190414 3 6 -0.000031927 -0.000227400 -0.000008796 4 6 0.000172975 -0.000012084 0.000028191 5 1 0.000012525 0.000009200 -0.000014423 6 1 -0.000000701 0.000069492 0.000036239 7 1 0.000082248 0.000002794 0.000056235 8 1 0.000066003 -0.000028870 -0.000053308 9 1 -0.000063044 -0.000098016 0.000019485 10 1 -0.000057842 -0.000038037 -0.000001625 11 6 -0.000023768 -0.000027322 -0.000093215 12 6 -0.000034826 -0.000056850 0.000023271 13 1 0.000009864 0.000023283 -0.000036299 14 1 -0.000030058 -0.000004872 0.000052998 15 1 -0.000005402 0.000012561 0.000029107 16 1 0.000028940 -0.000044541 -0.000034669 17 1 0.000000676 0.000039166 0.000009792 18 1 -0.000035382 0.000010963 -0.000058267 19 6 0.000055009 0.000067525 0.000060465 20 1 -0.000011834 0.000003484 -0.000028754 21 1 0.000011150 0.000012369 -0.000013898 22 1 0.000006731 -0.000001636 0.000002842 23 1 0.000030628 -0.000008865 -0.000017791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227400 RMS 0.000065514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337904 RMS 0.000072258 Search for a saddle point. Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00488 0.00214 0.00283 0.00304 0.00326 Eigenvalues --- 0.00440 0.03025 0.03161 0.03284 0.04608 Eigenvalues --- 0.04657 0.04709 0.05078 0.05126 0.05248 Eigenvalues --- 0.05298 0.05364 0.05390 0.05453 0.05462 Eigenvalues --- 0.05502 0.05531 0.08768 0.12524 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16018 0.16977 0.17162 0.17875 0.17943 Eigenvalues --- 0.21952 0.25827 0.28178 0.28732 0.28746 Eigenvalues --- 0.28822 0.29164 0.33529 0.33623 0.33647 Eigenvalues --- 0.33761 0.33901 0.33959 0.33980 0.34023 Eigenvalues --- 0.34024 0.34031 0.34054 0.34111 0.34199 Eigenvalues --- 0.34228 0.34244 0.34274 Eigenvectors required to have negative eigenvalues: D14 D11 D13 D10 D17 1 -0.34396 -0.33912 -0.33176 -0.32692 -0.32381 D15 D12 D16 D18 D24 1 -0.32354 -0.31871 -0.31161 -0.30339 0.07055 RFO step: Lambda0=3.256871273D-07 Lambda=-1.39816927D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01129068 RMS(Int)= 0.00007347 Iteration 2 RMS(Cart)= 0.00008778 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90540 0.00019 0.00000 0.00083 0.00083 2.90623 R2 2.06944 -0.00004 0.00000 -0.00012 -0.00012 2.06932 R3 2.07324 -0.00011 0.00000 -0.00043 -0.00043 2.07280 R4 2.06931 -0.00000 0.00000 0.00001 0.00001 2.06932 R5 2.97447 0.00034 0.00000 0.00142 0.00142 2.97588 R6 2.91921 -0.00003 0.00000 -0.00003 -0.00003 2.91917 R7 2.08035 -0.00001 0.00000 0.00000 0.00000 2.08035 R8 2.90555 0.00014 0.00000 0.00063 0.00063 2.90618 R9 2.90546 -0.00004 0.00000 -0.00029 -0.00029 2.90517 R10 2.07823 -0.00002 0.00000 -0.00003 -0.00003 2.07820 R11 2.07233 0.00000 0.00000 0.00001 0.00001 2.07234 R12 2.07226 -0.00008 0.00000 -0.00024 -0.00024 2.07202 R13 2.06995 -0.00004 0.00000 -0.00017 -0.00017 2.06978 R14 2.89667 0.00004 0.00000 0.00018 0.00018 2.89685 R15 2.07729 -0.00003 0.00000 -0.00018 -0.00018 2.07711 R16 2.07975 0.00003 0.00000 0.00013 0.00013 2.07988 R17 2.07142 -0.00000 0.00000 -0.00001 -0.00001 2.07141 R18 2.06993 -0.00005 0.00000 -0.00016 -0.00016 2.06977 R19 2.07416 -0.00000 0.00000 -0.00002 -0.00002 2.07414 R20 2.07283 -0.00001 0.00000 -0.00004 -0.00004 2.07279 R21 2.07508 -0.00000 0.00000 -0.00002 -0.00002 2.07506 R22 2.07292 0.00001 0.00000 0.00001 0.00001 2.07293 A1 1.93263 0.00009 0.00000 0.00057 0.00057 1.93319 A2 1.95248 0.00004 0.00000 0.00052 0.00052 1.95300 A3 1.95099 -0.00002 0.00000 -0.00029 -0.00029 1.95071 A4 1.87523 -0.00005 0.00000 -0.00023 -0.00023 1.87500 A5 1.86889 -0.00007 0.00000 -0.00091 -0.00091 1.86798 A6 1.87970 0.00001 0.00000 0.00028 0.00028 1.87998 A7 2.00518 0.00020 0.00000 0.00208 0.00208 2.00726 A8 1.94873 -0.00005 0.00000 -0.00001 -0.00002 1.94871 A9 1.85604 -0.00007 0.00000 -0.00130 -0.00130 1.85475 A10 1.91751 -0.00007 0.00000 0.00055 0.00055 1.91806 A11 1.86701 -0.00004 0.00000 -0.00082 -0.00081 1.86619 A12 1.86080 0.00003 0.00000 -0.00085 -0.00085 1.85995 A13 2.01846 0.00032 0.00000 0.00321 0.00321 2.02167 A14 1.93000 -0.00008 0.00000 -0.00007 -0.00007 1.92993 A15 1.86607 -0.00007 0.00000 -0.00077 -0.00076 1.86530 A16 1.92097 -0.00014 0.00000 -0.00041 -0.00042 1.92055 A17 1.85329 -0.00009 0.00000 -0.00132 -0.00132 1.85197 A18 1.86659 0.00005 0.00000 -0.00103 -0.00103 1.86556 A19 1.91812 0.00000 0.00000 -0.00014 -0.00014 1.91798 A20 1.95491 0.00001 0.00000 0.00023 0.00023 1.95514 A21 1.95864 0.00006 0.00000 0.00048 0.00048 1.95913 A22 1.87195 -0.00001 0.00000 -0.00009 -0.00009 1.87186 A23 1.87530 -0.00006 0.00000 -0.00078 -0.00078 1.87453 A24 1.88108 -0.00001 0.00000 0.00023 0.00023 1.88131 A25 2.01439 0.00009 0.00000 0.00028 0.00027 2.01466 A26 1.88826 -0.00005 0.00000 -0.00072 -0.00072 1.88754 A27 1.89916 -0.00002 0.00000 0.00057 0.00057 1.89972 A28 1.89610 -0.00004 0.00000 -0.00084 -0.00084 1.89527 A29 1.91062 0.00000 0.00000 0.00075 0.00075 1.91137 A30 1.84805 0.00001 0.00000 -0.00009 -0.00009 1.84797 A31 1.93424 -0.00001 0.00000 -0.00014 -0.00014 1.93410 A32 1.95767 0.00005 0.00000 0.00043 0.00043 1.95810 A33 1.93937 -0.00001 0.00000 -0.00002 -0.00002 1.93935 A34 1.87348 -0.00003 0.00000 -0.00042 -0.00042 1.87306 A35 1.87711 0.00001 0.00000 0.00003 0.00003 1.87713 A36 1.87847 -0.00001 0.00000 0.00010 0.00010 1.87856 A37 1.94295 -0.00002 0.00000 -0.00014 -0.00014 1.94281 A38 1.93536 -0.00002 0.00000 -0.00028 -0.00028 1.93508 A39 1.94569 0.00001 0.00000 0.00009 0.00009 1.94578 A40 1.87737 0.00002 0.00000 0.00006 0.00006 1.87742 A41 1.88079 0.00002 0.00000 0.00026 0.00026 1.88105 A42 1.87869 0.00000 0.00000 0.00004 0.00004 1.87873 D1 3.01938 -0.00002 0.00000 0.00429 0.00429 3.02367 D2 -1.06538 0.00000 0.00000 0.00676 0.00676 -1.05862 D3 0.95773 -0.00003 0.00000 0.00499 0.00499 0.96272 D4 -1.17256 0.00000 0.00000 0.00473 0.00473 -1.16783 D5 1.02587 0.00002 0.00000 0.00720 0.00720 1.03307 D6 3.04898 -0.00001 0.00000 0.00542 0.00542 3.05441 D7 0.93713 0.00002 0.00000 0.00525 0.00525 0.94238 D8 3.13556 0.00004 0.00000 0.00772 0.00772 -3.13991 D9 -1.12452 0.00001 0.00000 0.00595 0.00595 -1.11857 D10 0.10930 0.00001 0.00000 0.00836 0.00836 0.11766 D11 -2.08861 0.00002 0.00000 0.00638 0.00638 -2.08223 D12 2.16855 0.00004 0.00000 0.00808 0.00808 2.17663 D13 -2.10517 -0.00002 0.00000 0.00624 0.00624 -2.09893 D14 1.98011 -0.00001 0.00000 0.00427 0.00426 1.98437 D15 -0.04592 0.00001 0.00000 0.00596 0.00596 -0.03996 D16 2.16477 0.00001 0.00000 0.00740 0.00740 2.17217 D17 -0.03314 0.00002 0.00000 0.00543 0.00543 -0.02772 D18 -2.05917 0.00004 0.00000 0.00713 0.00713 -2.05204 D19 1.04274 -0.00003 0.00000 0.01224 0.01224 1.05498 D20 -3.11271 -0.00006 0.00000 0.01079 0.01079 -3.10192 D21 -1.11252 -0.00008 0.00000 0.01060 0.01060 -1.10192 D22 -2.99464 0.00014 0.00000 0.01543 0.01543 -2.97921 D23 -0.86691 0.00011 0.00000 0.01398 0.01398 -0.85293 D24 1.13328 0.00009 0.00000 0.01380 0.01380 1.14708 D25 -0.97746 0.00007 0.00000 0.01429 0.01429 -0.96317 D26 1.15027 0.00004 0.00000 0.01284 0.01284 1.16312 D27 -3.13272 0.00002 0.00000 0.01265 0.01265 -3.12007 D28 3.05249 0.00001 0.00000 0.00933 0.00933 3.06183 D29 -1.15174 0.00001 0.00000 0.00927 0.00927 -1.14247 D30 0.96693 0.00005 0.00000 0.01009 0.01009 0.97702 D31 -1.02819 0.00003 0.00000 0.01146 0.01146 -1.01673 D32 1.05076 0.00003 0.00000 0.01140 0.01140 1.06216 D33 -3.11375 0.00006 0.00000 0.01222 0.01222 -3.10154 D34 0.98616 -0.00002 0.00000 0.00933 0.00933 0.99549 D35 3.06511 -0.00003 0.00000 0.00927 0.00927 3.07438 D36 -1.09941 0.00001 0.00000 0.01009 0.01009 -1.08932 D37 -0.96526 0.00013 0.00000 0.00292 0.00291 -0.96235 D38 1.12420 0.00012 0.00000 0.00270 0.00270 1.12690 D39 -3.06603 0.00011 0.00000 0.00262 0.00262 -3.06341 D40 3.06637 -0.00011 0.00000 -0.00094 -0.00094 3.06542 D41 -1.12736 -0.00012 0.00000 -0.00115 -0.00115 -1.12851 D42 0.96560 -0.00013 0.00000 -0.00124 -0.00124 0.96436 D43 1.06044 0.00003 0.00000 0.00138 0.00138 1.06182 D44 -3.13329 0.00002 0.00000 0.00117 0.00117 -3.13212 D45 -1.04033 0.00002 0.00000 0.00109 0.00109 -1.03924 D46 3.04241 -0.00001 0.00000 0.00835 0.00835 3.05075 D47 -1.14717 -0.00002 0.00000 0.00801 0.00801 -1.13916 D48 0.95637 -0.00000 0.00000 0.00842 0.00842 0.96479 D49 0.91888 0.00003 0.00000 0.00974 0.00974 0.92862 D50 3.01250 0.00002 0.00000 0.00940 0.00940 3.02190 D51 -1.16715 0.00004 0.00000 0.00981 0.00981 -1.15734 D52 -1.09157 0.00003 0.00000 0.00990 0.00990 -1.08167 D53 1.00204 0.00002 0.00000 0.00956 0.00956 1.01160 D54 3.10558 0.00004 0.00000 0.00997 0.00997 3.11555 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.053958 0.001800 NO RMS Displacement 0.011292 0.001200 NO Predicted change in Energy=-6.855894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022307 -0.087506 0.040236 2 6 0 -0.016632 -0.015999 1.576471 3 6 0 1.412768 -0.008147 2.237267 4 6 0 2.600081 0.090159 1.264787 5 1 0 3.537840 0.169869 1.827699 6 1 0 2.680313 -0.795292 0.623093 7 1 0 2.532294 0.969300 0.615051 8 1 0 -1.042337 -0.209413 -0.338954 9 1 0 0.390248 0.822091 -0.413172 10 1 0 0.560756 -0.937745 -0.328864 11 6 0 -0.841802 1.182835 2.094332 12 6 0 -2.325232 1.176955 1.707896 13 1 0 -2.856201 2.006914 2.188281 14 1 0 -2.471596 1.278230 0.627178 15 1 0 -2.812396 0.245434 2.023553 16 1 0 -0.765355 1.203028 3.190642 17 1 0 -0.373960 2.114917 1.742591 18 1 0 -0.527874 -0.924837 1.929409 19 6 0 1.587704 -1.224536 3.160978 20 1 0 0.791703 -1.270925 3.914211 21 1 0 1.555392 -2.159833 2.586571 22 1 0 2.548040 -1.192358 3.690141 23 1 0 1.465086 0.886843 2.874198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537909 0.000000 3 C 2.625391 1.574769 0.000000 4 C 2.899657 2.637348 1.537887 0.000000 5 H 3.991981 3.568183 2.171490 1.096638 0.000000 6 H 2.853916 2.964750 2.198142 1.096464 1.765776 7 H 2.823692 2.896924 2.200074 1.095281 1.766558 8 H 1.095038 2.181361 3.564402 3.991108 5.080971 9 H 1.096881 2.196959 2.959674 2.869606 3.918448 10 H 1.095036 2.193923 2.859214 2.784809 3.839349 11 C 2.550421 1.544761 2.553811 3.705218 4.503160 12 C 3.111819 2.601931 3.956936 5.063219 5.950142 13 H 4.126941 3.539723 4.720907 5.856433 6.662470 14 H 2.865092 2.933093 4.397207 5.247854 6.227603 15 H 3.439330 2.843330 4.238158 5.467609 6.353705 16 H 3.484631 2.156886 2.668349 4.034050 4.630607 17 H 2.805769 2.167044 2.818599 3.629444 4.369512 18 H 2.127368 1.100873 2.168223 3.355003 4.211741 19 C 3.691071 2.558343 1.537351 2.519697 2.743179 20 H 4.131679 2.773675 2.189172 3.484570 3.737738 21 H 3.642457 2.843868 2.184515 2.810863 3.151745 22 H 4.598825 3.525474 2.191357 2.744067 2.510788 23 H 3.345599 2.166727 1.099738 2.124411 2.430128 6 7 8 9 10 6 H 0.000000 7 H 1.770807 0.000000 8 H 3.889333 3.882973 0.000000 9 H 2.989009 2.380604 1.766864 0.000000 10 H 2.327882 2.900820 1.760817 1.770086 0.000000 11 C 4.299165 3.690311 2.810596 2.817030 3.512251 12 C 5.488355 4.983272 2.785217 3.463912 4.116950 13 H 6.399622 5.708553 3.819571 4.325597 5.165524 14 H 5.553528 5.013433 2.277998 3.079049 3.875529 15 H 5.763181 5.574368 2.986877 4.065353 4.279245 16 H 4.739011 4.190799 3.811792 3.803684 4.327633 17 H 4.364765 3.321159 3.190936 2.627304 3.805702 18 H 3.466368 3.831439 2.433511 3.063069 2.507006 19 C 2.796231 3.490976 4.494121 4.289189 3.649092 20 H 3.824204 4.351175 4.751834 4.823705 4.262398 21 H 2.642473 3.825271 4.371616 4.387242 3.313994 22 H 3.095472 3.758882 5.485490 5.054825 4.490716 23 H 3.061671 2.499896 4.220580 3.459230 3.795595 11 12 13 14 15 11 C 0.000000 12 C 1.532949 0.000000 13 H 2.178471 1.096143 0.000000 14 H 2.194965 1.095277 1.765204 0.000000 15 H 2.183340 1.097588 1.769708 1.769937 0.000000 16 H 1.099158 2.152308 2.454098 3.080302 2.543513 17 H 1.100625 2.165281 2.524248 2.518784 3.085430 18 H 2.137295 2.774364 3.752770 3.213622 2.568548 19 C 3.582690 4.815566 5.580027 5.400176 4.776550 20 H 3.464280 4.535992 5.199064 5.286956 4.343209 21 H 4.142736 5.192828 6.081329 5.645894 5.017954 22 H 4.436122 5.769898 6.457302 6.378268 5.794742 23 H 2.453066 3.976297 4.516477 4.549698 4.408158 16 17 18 19 20 16 H 0.000000 17 H 1.755444 0.000000 18 H 2.484938 3.049377 0.000000 19 C 3.380952 4.124548 2.466223 0.000000 20 H 3.011383 4.187915 2.408423 1.096872 0.000000 21 H 4.130327 4.765310 2.509397 1.098075 1.770877 22 H 4.118976 4.823806 3.554293 1.096948 1.772315 23 H 2.274858 2.484108 2.854243 2.134291 2.488178 21 22 23 21 H 0.000000 22 H 1.771786 0.000000 23 H 3.061554 2.482263 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476497 1.534167 -0.631291 2 6 0 -0.282710 0.044809 -0.300501 3 6 0 1.121817 -0.324629 0.308364 4 6 0 2.042190 0.862337 0.638697 5 1 0 2.954418 0.501937 1.129173 6 1 0 2.350528 1.406538 -0.261862 7 1 0 1.567084 1.579357 1.316778 8 1 0 -1.423279 1.694980 -1.157457 9 1 0 -0.493403 2.155182 0.272702 10 1 0 0.319652 1.912815 -1.280812 11 6 0 -1.408444 -0.487163 0.613838 12 6 0 -2.825048 -0.395454 0.035256 13 1 0 -3.550287 -0.874867 0.702879 14 1 0 -3.147858 0.641589 -0.106043 15 1 0 -2.888009 -0.898834 -0.938060 16 1 0 -1.192255 -1.539513 0.846151 17 1 0 -1.368508 0.047765 1.574896 18 1 0 -0.370918 -0.497063 -1.254710 19 6 0 1.857290 -1.325261 -0.597873 20 1 0 1.247260 -2.217649 -0.783978 21 1 0 2.089747 -0.873733 -1.571451 22 1 0 2.802976 -1.653623 -0.149374 23 1 0 0.931265 -0.837715 1.262228 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8299216 1.5032453 1.2877300 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1203228162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.11D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49548/Gau-681692.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000250 -0.000327 0.000588 Ang= 0.08 deg. 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 canonical form, NReq=46000066. 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) = -276.389020452 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190473 0.000036991 0.000103725 2 6 -0.000042058 -0.000000197 0.000054770 3 6 0.000016959 0.000085049 0.000014909 4 6 -0.000192140 -0.000093774 -0.000094597 5 1 -0.000032111 0.000023153 0.000028190 6 1 -0.000001875 -0.000002552 -0.000024426 7 1 -0.000083562 0.000057705 -0.000081346 8 1 -0.000014805 -0.000018165 0.000027915 9 1 0.000058185 0.000029058 0.000015600 10 1 0.000077889 -0.000044656 0.000002729 11 6 0.000030163 0.000014531 -0.000001791 12 6 0.000055331 0.000000462 -0.000026994 13 1 0.000008624 0.000012103 0.000005045 14 1 -0.000024393 0.000001706 -0.000023780 15 1 0.000033565 0.000002175 0.000001996 16 1 -0.000037216 0.000010742 0.000022013 17 1 -0.000022756 0.000002720 0.000007983 18 1 0.000014514 -0.000000662 0.000022831 19 6 -0.000019219 -0.000089935 -0.000035043 20 1 0.000003169 -0.000014001 -0.000009463 21 1 0.000008277 -0.000043762 0.000018933 22 1 -0.000013276 0.000007870 -0.000011897 23 1 -0.000013739 0.000023440 -0.000017305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192140 RMS 0.000050196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438895 RMS 0.000095839 Search for a saddle point. Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00486 0.00072 0.00288 0.00303 0.00334 Eigenvalues --- 0.00450 0.03027 0.03216 0.03356 0.04618 Eigenvalues --- 0.04685 0.04710 0.05081 0.05134 0.05251 Eigenvalues --- 0.05302 0.05364 0.05391 0.05455 0.05462 Eigenvalues --- 0.05502 0.05531 0.08769 0.12524 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16024 0.16983 0.17427 0.17883 0.17946 Eigenvalues --- 0.21955 0.25924 0.28178 0.28735 0.28761 Eigenvalues --- 0.28831 0.29166 0.33531 0.33624 0.33649 Eigenvalues --- 0.33762 0.33901 0.33959 0.33982 0.34023 Eigenvalues --- 0.34027 0.34031 0.34054 0.34111 0.34200 Eigenvalues --- 0.34229 0.34247 0.34275 Eigenvectors required to have negative eigenvalues: D14 D11 D13 D10 D15 1 -0.34443 -0.34181 -0.33699 -0.33437 -0.32322 D17 D12 D16 D18 D6 1 -0.32188 -0.32061 -0.31444 -0.30067 -0.05566 RFO step: Lambda0=3.314329141D-06 Lambda=-8.27617283D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00730438 RMS(Int)= 0.00001255 Iteration 2 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90623 -0.00015 0.00000 -0.00048 -0.00048 2.90575 R2 2.06932 0.00001 0.00000 0.00004 0.00004 2.06936 R3 2.07280 0.00004 0.00000 0.00011 0.00011 2.07292 R4 2.06932 0.00008 0.00000 0.00016 0.00016 2.06948 R5 2.97588 -0.00039 0.00000 -0.00124 -0.00124 2.97464 R6 2.91917 0.00001 0.00000 -0.00014 -0.00014 2.91904 R7 2.08035 0.00000 0.00000 0.00003 0.00003 2.08038 R8 2.90618 -0.00013 0.00000 -0.00044 -0.00044 2.90574 R9 2.90517 0.00009 0.00000 0.00027 0.00027 2.90545 R10 2.07820 0.00001 0.00000 0.00008 0.00008 2.07828 R11 2.07234 -0.00001 0.00000 -0.00002 -0.00002 2.07232 R12 2.07202 0.00002 0.00000 0.00005 0.00005 2.07206 R13 2.06978 0.00010 0.00000 0.00025 0.00025 2.07003 R14 2.89685 -0.00006 0.00000 -0.00023 -0.00023 2.89663 R15 2.07711 0.00002 0.00000 0.00009 0.00009 2.07720 R16 2.07988 -0.00001 0.00000 -0.00006 -0.00006 2.07982 R17 2.07141 0.00001 0.00000 0.00003 0.00003 2.07144 R18 2.06977 0.00003 0.00000 0.00010 0.00010 2.06987 R19 2.07414 -0.00002 0.00000 -0.00008 -0.00008 2.07406 R20 2.07279 -0.00001 0.00000 -0.00001 -0.00001 2.07278 R21 2.07506 0.00003 0.00000 0.00007 0.00007 2.07513 R22 2.07293 -0.00002 0.00000 -0.00006 -0.00006 2.07287 A1 1.93319 -0.00002 0.00000 0.00005 0.00005 1.93325 A2 1.95300 -0.00004 0.00000 -0.00028 -0.00028 1.95272 A3 1.95071 -0.00004 0.00000 -0.00031 -0.00031 1.95040 A4 1.87500 0.00005 0.00000 0.00040 0.00040 1.87540 A5 1.86798 0.00004 0.00000 0.00027 0.00027 1.86825 A6 1.87998 0.00001 0.00000 -0.00009 -0.00009 1.87989 A7 2.00726 -0.00044 0.00000 -0.00283 -0.00283 2.00443 A8 1.94871 0.00015 0.00000 0.00012 0.00012 1.94884 A9 1.85475 0.00010 0.00000 0.00082 0.00082 1.85556 A10 1.91806 0.00020 0.00000 0.00043 0.00043 1.91848 A11 1.86619 0.00009 0.00000 0.00105 0.00105 1.86724 A12 1.85995 -0.00008 0.00000 0.00075 0.00075 1.86070 A13 2.02167 -0.00040 0.00000 -0.00255 -0.00255 2.01912 A14 1.92993 0.00015 0.00000 0.00017 0.00016 1.93010 A15 1.86530 0.00007 0.00000 0.00045 0.00045 1.86575 A16 1.92055 0.00017 0.00000 0.00053 0.00053 1.92108 A17 1.85197 0.00008 0.00000 0.00057 0.00057 1.85254 A18 1.86556 -0.00005 0.00000 0.00114 0.00114 1.86669 A19 1.91798 -0.00004 0.00000 -0.00018 -0.00018 1.91780 A20 1.95514 0.00003 0.00000 0.00025 0.00025 1.95539 A21 1.95913 -0.00007 0.00000 -0.00056 -0.00056 1.95857 A22 1.87186 0.00003 0.00000 0.00028 0.00028 1.87214 A23 1.87453 0.00006 0.00000 0.00039 0.00039 1.87492 A24 1.88131 0.00000 0.00000 -0.00015 -0.00015 1.88116 A25 2.01466 -0.00005 0.00000 -0.00035 -0.00035 2.01431 A26 1.88754 0.00004 0.00000 0.00055 0.00055 1.88809 A27 1.89972 0.00003 0.00000 0.00005 0.00005 1.89977 A28 1.89527 0.00000 0.00000 -0.00003 -0.00003 1.89524 A29 1.91137 -0.00001 0.00000 -0.00027 -0.00027 1.91110 A30 1.84797 -0.00001 0.00000 0.00011 0.00011 1.84807 A31 1.93410 -0.00002 0.00000 -0.00009 -0.00009 1.93402 A32 1.95810 0.00004 0.00000 0.00035 0.00035 1.95846 A33 1.93935 -0.00004 0.00000 -0.00040 -0.00040 1.93895 A34 1.87306 -0.00001 0.00000 -0.00003 -0.00003 1.87303 A35 1.87713 0.00003 0.00000 0.00014 0.00014 1.87728 A36 1.87856 0.00000 0.00000 0.00003 0.00003 1.87859 A37 1.94281 0.00001 0.00000 0.00004 0.00004 1.94285 A38 1.93508 0.00006 0.00000 0.00033 0.00033 1.93541 A39 1.94578 -0.00003 0.00000 -0.00011 -0.00011 1.94567 A40 1.87742 -0.00003 0.00000 -0.00017 -0.00017 1.87726 A41 1.88105 0.00000 0.00000 -0.00006 -0.00006 1.88099 A42 1.87873 -0.00002 0.00000 -0.00006 -0.00006 1.87867 D1 3.02367 -0.00005 0.00000 0.00471 0.00471 3.02838 D2 -1.05862 -0.00001 0.00000 0.00305 0.00305 -1.05556 D3 0.96272 0.00003 0.00000 0.00448 0.00448 0.96720 D4 -1.16783 -0.00002 0.00000 0.00507 0.00507 -1.16276 D5 1.03307 0.00002 0.00000 0.00341 0.00341 1.03649 D6 3.05441 0.00006 0.00000 0.00484 0.00484 3.05925 D7 0.94238 -0.00006 0.00000 0.00454 0.00454 0.94692 D8 -3.13991 -0.00002 0.00000 0.00288 0.00288 -3.13702 D9 -1.11857 0.00002 0.00000 0.00432 0.00432 -1.11426 D10 0.11766 0.00009 0.00000 -0.01082 -0.01082 0.10685 D11 -2.08223 0.00006 0.00000 -0.00961 -0.00961 -2.09184 D12 2.17663 0.00000 0.00000 -0.01130 -0.01130 2.16533 D13 -2.09893 0.00007 0.00000 -0.00908 -0.00908 -2.10800 D14 1.98437 0.00004 0.00000 -0.00787 -0.00787 1.97650 D15 -0.03996 -0.00002 0.00000 -0.00956 -0.00956 -0.04952 D16 2.17217 0.00002 0.00000 -0.01074 -0.01074 2.16143 D17 -0.02772 -0.00002 0.00000 -0.00954 -0.00954 -0.03726 D18 -2.05204 -0.00007 0.00000 -0.01123 -0.01123 -2.06327 D19 1.05498 0.00013 0.00000 0.00500 0.00500 1.05998 D20 -3.10192 0.00013 0.00000 0.00514 0.00514 -3.09678 D21 -1.10192 0.00016 0.00000 0.00558 0.00558 -1.09634 D22 -2.97921 -0.00018 0.00000 0.00168 0.00167 -2.97753 D23 -0.85293 -0.00018 0.00000 0.00181 0.00181 -0.85111 D24 1.14708 -0.00015 0.00000 0.00225 0.00225 1.14933 D25 -0.96317 -0.00002 0.00000 0.00353 0.00353 -0.95964 D26 1.16312 -0.00002 0.00000 0.00367 0.00367 1.16678 D27 -3.12007 0.00001 0.00000 0.00410 0.00410 -3.11596 D28 3.06183 -0.00006 0.00000 -0.00189 -0.00189 3.05993 D29 -1.14247 -0.00003 0.00000 -0.00150 -0.00150 -1.14397 D30 0.97702 -0.00006 0.00000 -0.00191 -0.00191 0.97510 D31 -1.01673 -0.00004 0.00000 -0.00326 -0.00326 -1.01999 D32 1.06216 -0.00001 0.00000 -0.00287 -0.00287 1.05929 D33 -3.10154 -0.00004 0.00000 -0.00328 -0.00328 -3.10482 D34 0.99549 0.00003 0.00000 -0.00136 -0.00136 0.99413 D35 3.07438 0.00006 0.00000 -0.00096 -0.00096 3.07341 D36 -1.08932 0.00003 0.00000 -0.00138 -0.00138 -1.09070 D37 -0.96235 -0.00014 0.00000 0.00200 0.00200 -0.96035 D38 1.12690 -0.00013 0.00000 0.00204 0.00204 1.12894 D39 -3.06341 -0.00013 0.00000 0.00212 0.00212 -3.06129 D40 3.06542 0.00014 0.00000 0.00482 0.00482 3.07025 D41 -1.12851 0.00015 0.00000 0.00486 0.00486 -1.12365 D42 0.96436 0.00015 0.00000 0.00494 0.00494 0.96930 D43 1.06182 -0.00001 0.00000 0.00327 0.00327 1.06508 D44 -3.13212 -0.00000 0.00000 0.00330 0.00330 -3.12881 D45 -1.03924 0.00000 0.00000 0.00338 0.00338 -1.03586 D46 3.05075 0.00000 0.00000 0.00554 0.00554 3.05629 D47 -1.13916 0.00001 0.00000 0.00568 0.00568 -1.13348 D48 0.96479 0.00001 0.00000 0.00568 0.00568 0.97047 D49 0.92862 -0.00001 0.00000 0.00509 0.00509 0.93372 D50 3.02190 -0.00001 0.00000 0.00523 0.00523 3.02713 D51 -1.15734 -0.00001 0.00000 0.00523 0.00523 -1.15211 D52 -1.08167 -0.00000 0.00000 0.00513 0.00513 -1.07655 D53 1.01160 0.00000 0.00000 0.00527 0.00527 1.01687 D54 3.11555 0.00001 0.00000 0.00526 0.00526 3.12082 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.024047 0.001800 NO RMS Displacement 0.007305 0.001200 NO Predicted change in Energy=-2.479767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016570 -0.079195 0.038881 2 6 0 -0.015747 -0.015012 1.575196 3 6 0 1.412887 -0.007452 2.236092 4 6 0 2.598052 0.083069 1.260611 5 1 0 3.536994 0.165351 1.821152 6 1 0 2.675862 -0.806399 0.624152 7 1 0 2.529360 0.958267 0.605452 8 1 0 -1.035659 -0.196688 -0.344274 9 1 0 0.400187 0.831503 -0.408579 10 1 0 0.565789 -0.929218 -0.332069 11 6 0 -0.843059 1.180832 2.096321 12 6 0 -2.326599 1.172106 1.710840 13 1 0 -2.858095 2.003093 2.188897 14 1 0 -2.474111 1.269555 0.629875 15 1 0 -2.812204 0.241048 2.030101 16 1 0 -0.765994 1.199368 3.192667 17 1 0 -0.377917 2.114681 1.745778 18 1 0 -0.526198 -0.926261 1.923085 19 6 0 1.585366 -1.220601 3.164755 20 1 0 0.788017 -1.263663 3.916752 21 1 0 1.553522 -2.158240 2.594084 22 1 0 2.544731 -1.186924 3.695523 23 1 0 1.467922 0.890763 2.868305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537655 0.000000 3 C 2.622257 1.574114 0.000000 4 C 2.890536 2.634488 1.537652 0.000000 5 H 3.982977 3.565809 2.171144 1.096626 0.000000 6 H 2.849659 2.962353 2.198130 1.096489 1.765972 7 H 2.806972 2.892273 2.199571 1.095411 1.766909 8 H 1.095059 2.181191 3.562229 3.982182 5.072405 9 H 1.096941 2.196578 2.953590 2.859538 3.905767 10 H 1.095119 2.193540 2.857040 2.773345 3.829164 11 C 2.550258 1.544688 2.553595 3.707390 4.504640 12 C 3.114071 2.601478 3.956135 5.063684 5.950416 13 H 4.127076 3.539537 4.720784 5.858134 6.664059 14 H 2.864945 2.930410 4.395388 5.247134 6.226700 15 H 3.447184 2.844763 4.237402 5.466986 6.353086 16 H 3.484641 2.157267 2.668140 4.036801 4.633136 17 H 2.803062 2.166993 2.819722 3.635825 4.374025 18 H 2.127784 1.100891 2.168464 3.349411 4.208508 19 C 3.693250 2.558066 1.537496 2.520089 2.744992 20 H 4.133788 2.772733 2.189326 3.484967 3.740387 21 H 3.649203 2.845024 2.184909 2.809387 3.151295 22 H 4.599821 3.524941 2.191384 2.746729 2.515254 23 H 3.339188 2.166526 1.099778 2.124674 2.429775 6 7 8 9 10 6 H 0.000000 7 H 1.770836 0.000000 8 H 3.883939 3.865910 0.000000 9 H 2.987968 2.361717 1.767192 0.000000 10 H 2.319881 2.880479 1.761075 1.770147 0.000000 11 C 4.301067 3.693973 2.809122 2.818195 3.512015 12 C 5.488168 4.984772 2.786327 3.470348 4.117640 13 H 6.400496 5.711709 3.818019 4.328500 5.164949 14 H 5.552643 5.013205 2.273319 3.087373 3.873104 15 H 5.761311 5.574615 2.997562 4.076181 4.284881 16 H 4.739910 4.196566 3.812039 3.803193 4.327619 17 H 4.372221 3.330149 3.184866 2.625499 3.804386 18 H 3.457569 3.824139 2.435723 3.063427 2.505627 19 C 2.795605 3.491220 4.497939 4.287715 3.654068 20 H 3.822861 4.351317 4.756109 4.821683 4.267753 21 H 2.639650 3.823550 4.380125 4.391439 3.323925 22 H 3.097630 3.761731 5.488143 5.051413 4.494899 23 H 3.061977 2.500342 4.215583 3.446962 3.790590 11 12 13 14 15 11 C 0.000000 12 C 1.532829 0.000000 13 H 2.178314 1.096159 0.000000 14 H 2.195147 1.095327 1.765240 0.000000 15 H 2.182913 1.097547 1.769781 1.769962 0.000000 16 H 1.099207 2.152218 2.455690 3.080664 2.541045 17 H 1.100595 2.164955 2.521921 2.520617 3.084978 18 H 2.137815 2.773019 3.753600 3.207548 2.569024 19 C 3.578503 4.810654 5.575737 5.394984 4.771004 20 H 3.456868 4.527676 5.191465 5.278469 4.334189 21 H 4.140142 5.189092 6.078095 5.641784 5.013404 22 H 4.431798 5.764880 6.452647 6.373481 5.788737 23 H 2.453719 3.977094 4.518108 4.549031 4.409557 16 17 18 19 20 16 H 0.000000 17 H 1.755531 0.000000 18 H 2.487496 3.049713 0.000000 19 C 3.374303 4.122145 2.467202 0.000000 20 H 3.000962 4.181595 2.411578 1.096868 0.000000 21 H 4.124560 4.765284 2.508635 1.098111 1.770796 22 H 4.111952 4.821200 3.555290 1.096918 1.772252 23 H 2.278339 2.482975 2.858589 2.135306 2.490595 21 22 23 21 H 0.000000 22 H 1.771755 0.000000 23 H 3.062506 2.482053 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472190 1.537236 -0.624407 2 6 0 -0.282368 0.046319 -0.299573 3 6 0 1.121051 -0.324468 0.309334 4 6 0 2.043652 0.863325 0.629222 5 1 0 2.955185 0.505212 1.122630 6 1 0 2.352723 1.399563 -0.275881 7 1 0 1.569495 1.586844 1.301249 8 1 0 -1.420053 1.703119 -1.147086 9 1 0 -0.483851 2.154894 0.282037 10 1 0 0.323509 1.915324 -1.274945 11 6 0 -1.409276 -0.486399 0.612760 12 6 0 -2.824694 -0.394819 0.031581 13 1 0 -3.551798 -0.869769 0.700392 14 1 0 -3.145665 0.642060 -0.115390 15 1 0 -2.886677 -0.902879 -0.939317 16 1 0 -1.193456 -1.538784 0.845490 17 1 0 -1.371474 0.048570 1.573847 18 1 0 -0.370506 -0.492193 -1.255709 19 6 0 1.852242 -1.332621 -0.592267 20 1 0 1.238254 -2.223092 -0.774473 21 1 0 2.087132 -0.886864 -1.567959 22 1 0 2.796239 -1.663224 -0.141933 23 1 0 0.930447 -0.830213 1.267146 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8295859 1.5065284 1.2871756 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2017121807 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49548/Gau-681692.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000679 -0.000010 0.000689 Ang= 0.11 deg. 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 canonical form, NReq=46000066. 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) = -276.389020527 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122118 -0.000016343 -0.000071511 2 6 -0.000029789 0.000035781 -0.000034290 3 6 0.000004020 -0.000059629 -0.000013092 4 6 0.000124343 0.000019448 0.000048055 5 1 0.000021603 0.000012936 -0.000013219 6 1 0.000017554 0.000010332 0.000036137 7 1 0.000044651 -0.000037733 0.000037858 8 1 0.000012307 -0.000020959 -0.000027931 9 1 -0.000072054 -0.000024194 0.000005258 10 1 -0.000024906 0.000028885 -0.000006491 11 6 -0.000007598 -0.000006988 -0.000018821 12 6 -0.000015687 0.000009049 0.000009464 13 1 -0.000009722 -0.000010324 0.000010402 14 1 0.000001836 0.000017434 0.000015358 15 1 -0.000007087 -0.000008477 -0.000017009 16 1 -0.000024463 -0.000000748 -0.000000577 17 1 0.000032986 -0.000005879 0.000014081 18 1 0.000008772 0.000011382 0.000003791 19 6 0.000012830 0.000054464 0.000014329 20 1 -0.000000233 0.000009465 0.000006652 21 1 -0.000007813 0.000022844 -0.000013580 22 1 0.000010602 -0.000004921 0.000000403 23 1 0.000029967 -0.000035825 0.000014736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124343 RMS 0.000032446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283029 RMS 0.000061135 Search for a saddle point. Step number 7 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00691 0.00184 0.00293 0.00298 0.00321 Eigenvalues --- 0.00451 0.03028 0.03239 0.03436 0.04627 Eigenvalues --- 0.04710 0.04777 0.05092 0.05143 0.05257 Eigenvalues --- 0.05315 0.05365 0.05391 0.05456 0.05462 Eigenvalues --- 0.05502 0.05533 0.08771 0.12525 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16016 Eigenvalues --- 0.16029 0.16985 0.17807 0.17933 0.18214 Eigenvalues --- 0.21963 0.26157 0.28178 0.28737 0.28801 Eigenvalues --- 0.28844 0.29168 0.33533 0.33624 0.33651 Eigenvalues --- 0.33762 0.33901 0.33959 0.33985 0.34023 Eigenvalues --- 0.34029 0.34033 0.34054 0.34111 0.34200 Eigenvalues --- 0.34229 0.34252 0.34280 Eigenvectors required to have negative eigenvalues: D14 D13 D11 D10 D17 1 0.33717 0.33453 0.33334 0.33070 0.31577 D15 D16 D12 D18 D22 1 0.31387 0.31313 0.31004 0.29247 -0.07437 RFO step: Lambda0=9.666410186D-07 Lambda=-4.75281807D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00502796 RMS(Int)= 0.00001665 Iteration 2 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90575 0.00010 0.00000 0.00010 0.00010 2.90585 R2 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 R3 2.07292 -0.00005 0.00000 -0.00000 -0.00000 2.07292 R4 2.06948 -0.00003 0.00000 -0.00007 -0.00007 2.06940 R5 2.97464 0.00028 0.00000 0.00049 0.00049 2.97513 R6 2.91904 0.00002 0.00000 0.00006 0.00006 2.91910 R7 2.08038 -0.00001 0.00000 -0.00004 -0.00004 2.08034 R8 2.90574 0.00009 0.00000 0.00012 0.00012 2.90586 R9 2.90545 -0.00006 0.00000 -0.00004 -0.00004 2.90540 R10 2.07828 -0.00002 0.00000 -0.00005 -0.00005 2.07823 R11 2.07232 0.00001 0.00000 0.00001 0.00001 2.07233 R12 2.07206 -0.00003 0.00000 -0.00001 -0.00001 2.07205 R13 2.07003 -0.00006 0.00000 -0.00007 -0.00007 2.06995 R14 2.89663 0.00002 0.00000 0.00007 0.00007 2.89669 R15 2.07720 -0.00000 0.00000 0.00000 0.00000 2.07720 R16 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 R17 2.07144 0.00000 0.00000 -0.00001 -0.00001 2.07143 R18 2.06987 -0.00001 0.00000 -0.00002 -0.00002 2.06985 R19 2.07406 0.00000 0.00000 0.00004 0.00004 2.07410 R20 2.07278 0.00000 0.00000 0.00001 0.00001 2.07279 R21 2.07513 -0.00001 0.00000 -0.00003 -0.00003 2.07510 R22 2.07287 0.00001 0.00000 0.00003 0.00003 2.07290 A1 1.93325 0.00003 0.00000 -0.00010 -0.00010 1.93315 A2 1.95272 0.00001 0.00000 0.00002 0.00002 1.95274 A3 1.95040 0.00002 0.00000 0.00021 0.00021 1.95061 A4 1.87540 -0.00003 0.00000 -0.00015 -0.00015 1.87525 A5 1.86825 -0.00003 0.00000 -0.00001 -0.00001 1.86824 A6 1.87989 -0.00000 0.00000 0.00001 0.00001 1.87990 A7 2.00443 0.00025 0.00000 0.00111 0.00111 2.00554 A8 1.94884 -0.00008 0.00000 0.00000 0.00000 1.94884 A9 1.85556 -0.00006 0.00000 -0.00026 -0.00026 1.85530 A10 1.91848 -0.00011 0.00000 -0.00028 -0.00028 1.91821 A11 1.86724 -0.00006 0.00000 -0.00041 -0.00041 1.86683 A12 1.86070 0.00005 0.00000 -0.00028 -0.00028 1.86042 A13 2.01912 0.00026 0.00000 0.00079 0.00079 2.01992 A14 1.93010 -0.00009 0.00000 0.00002 0.00002 1.93012 A15 1.86575 -0.00004 0.00000 -0.00013 -0.00013 1.86562 A16 1.92108 -0.00012 0.00000 -0.00018 -0.00018 1.92090 A17 1.85254 -0.00005 0.00000 -0.00019 -0.00019 1.85236 A18 1.86669 0.00003 0.00000 -0.00043 -0.00043 1.86626 A19 1.91780 0.00002 0.00000 0.00009 0.00009 1.91789 A20 1.95539 -0.00001 0.00000 -0.00014 -0.00014 1.95524 A21 1.95857 0.00004 0.00000 0.00020 0.00020 1.95877 A22 1.87214 -0.00002 0.00000 -0.00013 -0.00013 1.87201 A23 1.87492 -0.00004 0.00000 -0.00008 -0.00008 1.87484 A24 1.88116 -0.00000 0.00000 0.00005 0.00005 1.88121 A25 2.01431 0.00004 0.00000 0.00017 0.00017 2.01448 A26 1.88809 -0.00001 0.00000 -0.00017 -0.00017 1.88792 A27 1.89977 -0.00002 0.00000 -0.00013 -0.00013 1.89964 A28 1.89524 -0.00002 0.00000 0.00012 0.00012 1.89536 A29 1.91110 0.00000 0.00000 0.00001 0.00001 1.91111 A30 1.84807 0.00000 0.00000 -0.00004 -0.00004 1.84804 A31 1.93402 0.00001 0.00000 0.00005 0.00005 1.93407 A32 1.95846 -0.00001 0.00000 -0.00021 -0.00021 1.95825 A33 1.93895 0.00001 0.00000 0.00018 0.00018 1.93913 A34 1.87303 -0.00000 0.00000 0.00008 0.00008 1.87311 A35 1.87728 -0.00001 0.00000 -0.00007 -0.00007 1.87721 A36 1.87859 -0.00000 0.00000 -0.00003 -0.00003 1.87856 A37 1.94285 -0.00000 0.00000 0.00001 0.00001 1.94286 A38 1.93541 -0.00003 0.00000 -0.00011 -0.00011 1.93530 A39 1.94567 0.00001 0.00000 0.00006 0.00006 1.94573 A40 1.87726 0.00002 0.00000 0.00006 0.00006 1.87732 A41 1.88099 0.00000 0.00000 -0.00002 -0.00002 1.88097 A42 1.87867 0.00001 0.00000 0.00001 0.00001 1.87868 D1 3.02838 0.00000 0.00000 -0.00664 -0.00664 3.02174 D2 -1.05556 -0.00001 0.00000 -0.00610 -0.00610 -1.06167 D3 0.96720 -0.00003 0.00000 -0.00659 -0.00659 0.96061 D4 -1.16276 -0.00001 0.00000 -0.00688 -0.00688 -1.16964 D5 1.03649 -0.00003 0.00000 -0.00634 -0.00634 1.03014 D6 3.05925 -0.00004 0.00000 -0.00683 -0.00683 3.05242 D7 0.94692 0.00001 0.00000 -0.00671 -0.00671 0.94021 D8 -3.13702 -0.00000 0.00000 -0.00617 -0.00617 3.13999 D9 -1.11426 -0.00002 0.00000 -0.00666 -0.00666 -1.12091 D10 0.10685 -0.00005 0.00000 0.00174 0.00174 0.10859 D11 -2.09184 -0.00002 0.00000 0.00132 0.00132 -2.09052 D12 2.16533 0.00001 0.00000 0.00190 0.00190 2.16722 D13 -2.10800 -0.00005 0.00000 0.00109 0.00109 -2.10691 D14 1.97650 -0.00002 0.00000 0.00067 0.00067 1.97717 D15 -0.04952 0.00001 0.00000 0.00124 0.00124 -0.04828 D16 2.16143 -0.00002 0.00000 0.00179 0.00179 2.16322 D17 -0.03726 0.00001 0.00000 0.00137 0.00137 -0.03589 D18 -2.06327 0.00004 0.00000 0.00194 0.00194 -2.06133 D19 1.05998 -0.00009 0.00000 -0.00707 -0.00707 1.05291 D20 -3.09678 -0.00010 0.00000 -0.00692 -0.00692 -3.10370 D21 -1.09634 -0.00011 0.00000 -0.00712 -0.00712 -1.10346 D22 -2.97753 0.00009 0.00000 -0.00582 -0.00582 -2.98335 D23 -0.85111 0.00008 0.00000 -0.00567 -0.00567 -0.85678 D24 1.14933 0.00007 0.00000 -0.00586 -0.00586 1.14346 D25 -0.95964 -0.00001 0.00000 -0.00660 -0.00660 -0.96624 D26 1.16678 -0.00002 0.00000 -0.00644 -0.00644 1.16034 D27 -3.11596 -0.00003 0.00000 -0.00664 -0.00664 -3.12260 D28 3.05993 0.00002 0.00000 -0.00213 -0.00213 3.05780 D29 -1.14397 0.00001 0.00000 -0.00232 -0.00232 -1.14629 D30 0.97510 0.00003 0.00000 -0.00222 -0.00222 0.97288 D31 -1.01999 0.00001 0.00000 -0.00161 -0.00161 -1.02160 D32 1.05929 -0.00000 0.00000 -0.00181 -0.00181 1.05749 D33 -3.10482 0.00002 0.00000 -0.00170 -0.00170 -3.10652 D34 0.99413 -0.00004 0.00000 -0.00230 -0.00230 0.99182 D35 3.07341 -0.00005 0.00000 -0.00250 -0.00250 3.07091 D36 -1.09070 -0.00003 0.00000 -0.00240 -0.00240 -1.09310 D37 -0.96035 0.00009 0.00000 -0.00107 -0.00107 -0.96142 D38 1.12894 0.00008 0.00000 -0.00107 -0.00107 1.12788 D39 -3.06129 0.00008 0.00000 -0.00109 -0.00109 -3.06238 D40 3.07025 -0.00010 0.00000 -0.00200 -0.00200 3.06825 D41 -1.12365 -0.00010 0.00000 -0.00199 -0.00199 -1.12564 D42 0.96930 -0.00010 0.00000 -0.00202 -0.00202 0.96729 D43 1.06508 0.00001 0.00000 -0.00146 -0.00146 1.06363 D44 -3.12881 0.00000 0.00000 -0.00145 -0.00145 -3.13026 D45 -1.03586 0.00000 0.00000 -0.00148 -0.00148 -1.03734 D46 3.05629 -0.00001 0.00000 -0.00666 -0.00666 3.04963 D47 -1.13348 -0.00002 0.00000 -0.00666 -0.00666 -1.14014 D48 0.97047 -0.00002 0.00000 -0.00672 -0.00672 0.96375 D49 0.93372 -0.00001 0.00000 -0.00665 -0.00665 0.92706 D50 3.02713 -0.00001 0.00000 -0.00666 -0.00666 3.02047 D51 -1.15211 -0.00001 0.00000 -0.00671 -0.00671 -1.15882 D52 -1.07655 -0.00000 0.00000 -0.00669 -0.00669 -1.08323 D53 1.01687 -0.00001 0.00000 -0.00669 -0.00669 1.01018 D54 3.12082 -0.00001 0.00000 -0.00675 -0.00675 3.11407 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.026168 0.001800 NO RMS Displacement 0.005028 0.001200 NO Predicted change in Energy=-1.893015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019977 -0.081982 0.040143 2 6 0 -0.016152 -0.016017 1.576431 3 6 0 1.413276 -0.007715 2.236217 4 6 0 2.598367 0.084015 1.260662 5 1 0 3.537160 0.168867 1.821081 6 1 0 2.678000 -0.806204 0.625489 7 1 0 2.528103 0.958143 0.604307 8 1 0 -1.039162 -0.206602 -0.340500 9 1 0 0.389568 0.831002 -0.409312 10 1 0 0.567103 -0.928466 -0.331346 11 6 0 -0.843008 1.180074 2.097817 12 6 0 -2.325273 1.175447 1.707250 13 1 0 -2.858125 2.002237 2.191029 14 1 0 -2.468864 1.282806 0.626706 15 1 0 -2.812457 0.241732 2.016253 16 1 0 -0.769512 1.195525 3.194457 17 1 0 -0.374727 2.113868 1.751336 18 1 0 -0.525973 -0.926912 1.926093 19 6 0 1.587217 -1.220771 3.164691 20 1 0 0.791149 -1.263684 3.918062 21 1 0 1.554292 -2.158388 2.594073 22 1 0 2.547498 -1.187202 3.693836 23 1 0 1.468029 0.890207 2.868820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537708 0.000000 3 C 2.623446 1.574373 0.000000 4 C 2.893605 2.635418 1.537714 0.000000 5 H 3.985962 3.566520 2.171268 1.096632 0.000000 6 H 2.854156 2.964311 2.198080 1.096483 1.765887 7 H 2.809422 2.892619 2.199739 1.095371 1.766831 8 H 1.095060 2.181169 3.562791 3.984946 5.075050 9 H 1.096940 2.196640 2.958082 2.868030 3.914130 10 H 1.095081 2.193710 2.855901 2.772299 3.828619 11 C 2.550330 1.544722 2.553588 3.707457 4.503887 12 C 3.110428 2.601680 3.956820 5.062894 5.949310 13 H 4.126180 3.539476 4.720891 5.858196 6.663166 14 H 2.864219 2.933379 4.396246 5.245553 6.224124 15 H 3.436240 2.842393 4.238800 5.465602 6.353034 16 H 3.484756 2.157172 2.670314 4.039508 4.635474 17 H 2.806384 2.166929 2.816590 3.633229 4.369297 18 H 2.127615 1.100869 2.168360 3.350563 4.209609 19 C 3.693604 2.558279 1.537473 2.519964 2.745662 20 H 4.134319 2.773381 2.189316 3.484840 3.740336 21 H 3.648608 2.844582 2.184798 2.810062 3.153632 22 H 4.600316 3.525248 2.191415 2.745709 2.515067 23 H 3.340767 2.166634 1.099750 2.124566 2.428867 6 7 8 9 10 6 H 0.000000 7 H 1.770830 0.000000 8 H 3.887152 3.869712 0.000000 9 H 2.998029 2.370004 1.767095 0.000000 10 H 2.320855 2.877544 1.761039 1.770119 0.000000 11 C 4.302388 3.693807 2.811892 2.815456 3.512148 12 C 5.489070 4.981863 2.785214 3.459601 4.116815 13 H 6.402104 5.711328 3.820502 4.322161 5.165616 14 H 5.554653 5.007553 2.279884 3.073775 3.876169 15 H 5.759992 5.570315 2.983264 4.059996 4.278085 16 H 4.742558 4.199940 3.812426 3.803090 4.327721 17 H 4.371898 3.328333 3.194031 2.626461 3.805313 18 H 3.459998 3.824648 2.433035 3.063102 2.508157 19 C 2.794498 3.491203 4.495861 4.291577 3.653540 20 H 3.822373 4.351379 4.754242 4.824432 4.268494 21 H 2.639402 3.823642 4.375751 4.394696 3.323452 22 H 3.094663 3.761392 5.486490 5.056247 4.493440 23 H 3.061760 2.501278 4.217669 3.451483 3.789499 11 12 13 14 15 11 C 0.000000 12 C 1.532865 0.000000 13 H 2.178380 1.096155 0.000000 14 H 2.195023 1.095317 1.765279 0.000000 15 H 2.183087 1.097567 1.769748 1.769953 0.000000 16 H 1.099209 2.152343 2.453560 3.080382 2.543916 17 H 1.100594 2.164996 2.524491 2.518108 3.085061 18 H 2.137613 2.775840 3.753537 3.216534 2.569410 19 C 3.578864 4.813893 5.576456 5.400097 4.776500 20 H 3.457703 4.533115 5.192887 5.286333 4.343861 21 H 4.139885 5.191526 6.078049 5.647844 5.016269 22 H 4.432471 5.768234 6.453813 6.377469 5.795278 23 H 2.453438 3.977405 4.517922 4.547563 4.412476 16 17 18 19 20 16 H 0.000000 17 H 1.755508 0.000000 18 H 2.484511 3.049551 0.000000 19 C 3.375432 4.119055 2.466991 0.000000 20 H 3.001162 4.178735 2.411672 1.096875 0.000000 21 H 4.124229 4.762720 2.508034 1.098096 1.770828 22 H 4.114526 4.817651 3.555121 1.096932 1.772255 23 H 2.281633 2.478279 2.857744 2.134941 2.489643 21 22 23 21 H 0.000000 22 H 1.771761 0.000000 23 H 3.062166 2.482243 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475673 1.535540 -0.625644 2 6 0 -0.282244 0.045131 -0.300353 3 6 0 1.121778 -0.323797 0.308960 4 6 0 2.042580 0.864662 0.631842 5 1 0 2.953320 0.507127 1.127143 6 1 0 2.353352 1.401590 -0.272261 7 1 0 1.566358 1.587426 1.303156 8 1 0 -1.420764 1.697973 -1.154395 9 1 0 -0.495853 2.152639 0.281030 10 1 0 0.322695 1.917249 -1.270708 11 6 0 -1.408361 -0.490265 0.611447 12 6 0 -2.824829 -0.393627 0.033558 13 1 0 -3.550446 -0.876637 0.698190 14 1 0 -3.146818 0.644568 -0.101330 15 1 0 -2.888058 -0.890881 -0.942861 16 1 0 -1.193594 -1.544084 0.838606 17 1 0 -1.367774 0.039931 1.575061 18 1 0 -0.368992 -0.493606 -1.256465 19 6 0 1.855425 -1.329361 -0.593496 20 1 0 1.243703 -2.221273 -0.776315 21 1 0 2.088994 -0.882153 -1.568825 22 1 0 2.800358 -1.657915 -0.143590 23 1 0 0.931467 -0.831644 1.265684 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8315175 1.5054571 1.2871131 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1788889279 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49548/Gau-681692.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000557 0.000029 -0.000502 Ang= -0.09 deg. 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 canonical form, NReq=46000066. 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) = -276.389022373 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016578 0.000017406 -0.000029779 2 6 -0.000016683 0.000008722 0.000027911 3 6 -0.000018713 -0.000004361 0.000006815 4 6 0.000025777 -0.000013722 -0.000000909 5 1 0.000002161 0.000006653 0.000000276 6 1 0.000008326 0.000004789 0.000006281 7 1 0.000007067 -0.000006928 0.000007358 8 1 0.000003420 0.000000780 -0.000007959 9 1 -0.000005127 -0.000008136 -0.000000859 10 1 -0.000014886 0.000000059 0.000000220 11 6 0.000018666 -0.000012402 -0.000007870 12 6 -0.000002762 -0.000010348 -0.000000862 13 1 0.000001601 0.000003389 -0.000003757 14 1 -0.000001176 -0.000003691 0.000005053 15 1 -0.000003172 0.000000121 0.000003860 16 1 0.000000732 -0.000005833 0.000000158 17 1 0.000004034 0.000003985 0.000005358 18 1 0.000006323 -0.000008666 -0.000001837 19 6 -0.000004623 0.000016765 -0.000002048 20 1 -0.000001083 0.000002104 -0.000002855 21 1 -0.000000273 0.000002999 -0.000004534 22 1 0.000001137 0.000004117 -0.000004764 23 1 0.000005831 0.000002197 0.000004745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029779 RMS 0.000009348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055089 RMS 0.000012615 Search for a saddle point. Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00551 0.00220 0.00246 0.00302 0.00317 Eigenvalues --- 0.00436 0.03030 0.03244 0.03490 0.04631 Eigenvalues --- 0.04710 0.04811 0.05096 0.05153 0.05260 Eigenvalues --- 0.05327 0.05365 0.05393 0.05456 0.05462 Eigenvalues --- 0.05502 0.05533 0.08773 0.12526 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16019 Eigenvalues --- 0.16036 0.16985 0.17844 0.17935 0.18590 Eigenvalues --- 0.21968 0.26362 0.28185 0.28737 0.28828 Eigenvalues --- 0.28867 0.29170 0.33536 0.33624 0.33654 Eigenvalues --- 0.33762 0.33901 0.33959 0.33988 0.34023 Eigenvalues --- 0.34030 0.34038 0.34055 0.34111 0.34201 Eigenvalues --- 0.34229 0.34255 0.34284 Eigenvectors required to have negative eigenvalues: D10 D11 D13 D14 D12 1 -0.34341 -0.33938 -0.33707 -0.33304 -0.32093 D16 D17 D15 D18 D35 1 -0.31968 -0.31565 -0.31458 -0.29720 -0.05922 RFO step: Lambda0=1.263974748D-07 Lambda=-1.81198183D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144400 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90585 0.00004 0.00000 0.00012 0.00012 2.90597 R2 2.06936 -0.00000 0.00000 -0.00001 -0.00001 2.06935 R3 2.07292 -0.00001 0.00000 -0.00003 -0.00003 2.07288 R4 2.06940 -0.00001 0.00000 -0.00000 -0.00000 2.06940 R5 2.97513 0.00003 0.00000 0.00004 0.00004 2.97517 R6 2.91910 -0.00003 0.00000 -0.00005 -0.00005 2.91905 R7 2.08034 0.00000 0.00000 0.00002 0.00002 2.08036 R8 2.90586 0.00002 0.00000 0.00008 0.00008 2.90594 R9 2.90540 -0.00003 0.00000 -0.00011 -0.00011 2.90530 R10 2.07823 0.00000 0.00000 0.00001 0.00001 2.07824 R11 2.07233 0.00000 0.00000 0.00000 0.00000 2.07234 R12 2.07205 -0.00001 0.00000 -0.00002 -0.00002 2.07204 R13 2.06995 -0.00001 0.00000 -0.00002 -0.00002 2.06993 R14 2.89669 0.00000 0.00000 0.00002 0.00002 2.89671 R15 2.07720 -0.00000 0.00000 -0.00002 -0.00002 2.07719 R16 2.07982 0.00000 0.00000 0.00002 0.00002 2.07984 R17 2.07143 0.00000 0.00000 -0.00000 -0.00000 2.07143 R18 2.06985 -0.00000 0.00000 -0.00002 -0.00002 2.06983 R19 2.07410 0.00000 0.00000 0.00001 0.00001 2.07411 R20 2.07279 -0.00000 0.00000 -0.00001 -0.00001 2.07278 R21 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 R22 2.07290 -0.00000 0.00000 -0.00000 -0.00000 2.07290 A1 1.93315 0.00001 0.00000 0.00007 0.00007 1.93322 A2 1.95274 0.00001 0.00000 0.00008 0.00008 1.95282 A3 1.95061 0.00000 0.00000 -0.00005 -0.00005 1.95056 A4 1.87525 -0.00001 0.00000 -0.00002 -0.00002 1.87523 A5 1.86824 -0.00001 0.00000 -0.00010 -0.00010 1.86814 A6 1.87990 -0.00000 0.00000 0.00001 0.00001 1.87991 A7 2.00554 0.00005 0.00000 0.00014 0.00014 2.00568 A8 1.94884 -0.00001 0.00000 0.00003 0.00003 1.94886 A9 1.85530 -0.00001 0.00000 -0.00002 -0.00002 1.85528 A10 1.91821 -0.00003 0.00000 -0.00008 -0.00008 1.91813 A11 1.86683 -0.00001 0.00000 -0.00013 -0.00013 1.86670 A12 1.86042 0.00001 0.00000 0.00004 0.00004 1.86046 A13 2.01992 0.00006 0.00000 0.00025 0.00025 2.02017 A14 1.93012 -0.00002 0.00000 -0.00006 -0.00006 1.93006 A15 1.86562 -0.00001 0.00000 -0.00003 -0.00003 1.86559 A16 1.92090 -0.00003 0.00000 -0.00010 -0.00010 1.92080 A17 1.85236 -0.00001 0.00000 -0.00003 -0.00003 1.85233 A18 1.86626 0.00001 0.00000 -0.00005 -0.00005 1.86621 A19 1.91789 -0.00000 0.00000 -0.00003 -0.00003 1.91786 A20 1.95524 0.00001 0.00000 0.00007 0.00007 1.95532 A21 1.95877 0.00001 0.00000 0.00002 0.00002 1.95879 A22 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A23 1.87484 -0.00001 0.00000 -0.00009 -0.00009 1.87476 A24 1.88121 -0.00000 0.00000 0.00002 0.00002 1.88122 A25 2.01448 -0.00001 0.00000 0.00002 0.00002 2.01450 A26 1.88792 0.00000 0.00000 -0.00009 -0.00009 1.88782 A27 1.89964 -0.00000 0.00000 0.00008 0.00008 1.89972 A28 1.89536 -0.00000 0.00000 -0.00009 -0.00009 1.89527 A29 1.91111 0.00001 0.00000 0.00010 0.00010 1.91121 A30 1.84804 -0.00000 0.00000 -0.00002 -0.00002 1.84802 A31 1.93407 -0.00000 0.00000 -0.00003 -0.00003 1.93404 A32 1.95825 0.00000 0.00000 0.00003 0.00003 1.95828 A33 1.93913 0.00000 0.00000 0.00003 0.00003 1.93915 A34 1.87311 -0.00000 0.00000 -0.00004 -0.00004 1.87308 A35 1.87721 0.00000 0.00000 -0.00000 -0.00000 1.87720 A36 1.87856 -0.00000 0.00000 0.00001 0.00001 1.87857 A37 1.94286 -0.00000 0.00000 -0.00002 -0.00002 1.94284 A38 1.93530 -0.00001 0.00000 -0.00002 -0.00002 1.93528 A39 1.94573 -0.00001 0.00000 -0.00005 -0.00005 1.94567 A40 1.87732 0.00000 0.00000 0.00003 0.00003 1.87735 A41 1.88097 0.00001 0.00000 0.00006 0.00006 1.88103 A42 1.87868 0.00001 0.00000 0.00001 0.00001 1.87870 D1 3.02174 0.00001 0.00000 0.00079 0.00079 3.02252 D2 -1.06167 -0.00000 0.00000 0.00082 0.00082 -1.06085 D3 0.96061 -0.00000 0.00000 0.00088 0.00088 0.96149 D4 -1.16964 0.00001 0.00000 0.00086 0.00086 -1.16878 D5 1.03014 -0.00000 0.00000 0.00089 0.00089 1.03103 D6 3.05242 -0.00000 0.00000 0.00095 0.00095 3.05337 D7 0.94021 0.00001 0.00000 0.00090 0.00090 0.94111 D8 3.13999 0.00000 0.00000 0.00093 0.00093 3.14093 D9 -1.12091 0.00000 0.00000 0.00099 0.00099 -1.11992 D10 0.10859 -0.00002 0.00000 0.00196 0.00196 0.11055 D11 -2.09052 -0.00001 0.00000 0.00194 0.00194 -2.08857 D12 2.16722 -0.00000 0.00000 0.00205 0.00205 2.16928 D13 -2.10691 -0.00001 0.00000 0.00187 0.00187 -2.10504 D14 1.97717 -0.00000 0.00000 0.00186 0.00186 1.97903 D15 -0.04828 0.00000 0.00000 0.00197 0.00197 -0.04631 D16 2.16322 -0.00001 0.00000 0.00193 0.00193 2.16515 D17 -0.03589 0.00000 0.00000 0.00191 0.00191 -0.03398 D18 -2.06133 0.00001 0.00000 0.00203 0.00203 -2.05931 D19 1.05291 -0.00001 0.00000 0.00042 0.00042 1.05333 D20 -3.10370 -0.00001 0.00000 0.00024 0.00024 -3.10346 D21 -1.10346 -0.00002 0.00000 0.00021 0.00021 -1.10325 D22 -2.98335 0.00002 0.00000 0.00057 0.00057 -2.98278 D23 -0.85678 0.00002 0.00000 0.00039 0.00039 -0.85639 D24 1.14346 0.00002 0.00000 0.00036 0.00036 1.14382 D25 -0.96624 0.00000 0.00000 0.00040 0.00040 -0.96583 D26 1.16034 -0.00000 0.00000 0.00022 0.00022 1.16056 D27 -3.12260 -0.00000 0.00000 0.00019 0.00019 -3.12242 D28 3.05780 0.00000 0.00000 -0.00085 -0.00085 3.05695 D29 -1.14629 0.00000 0.00000 -0.00082 -0.00082 -1.14711 D30 0.97288 0.00001 0.00000 -0.00073 -0.00073 0.97215 D31 -1.02160 -0.00000 0.00000 -0.00081 -0.00081 -1.02242 D32 1.05749 -0.00000 0.00000 -0.00079 -0.00079 1.05670 D33 -3.10652 0.00000 0.00000 -0.00070 -0.00070 -3.10722 D34 0.99182 -0.00001 0.00000 -0.00094 -0.00094 0.99088 D35 3.07091 -0.00001 0.00000 -0.00092 -0.00092 3.07000 D36 -1.09310 -0.00000 0.00000 -0.00083 -0.00083 -1.09392 D37 -0.96142 0.00002 0.00000 -0.00012 -0.00012 -0.96154 D38 1.12788 0.00002 0.00000 -0.00011 -0.00011 1.12777 D39 -3.06238 0.00002 0.00000 -0.00014 -0.00014 -3.06252 D40 3.06825 -0.00002 0.00000 -0.00033 -0.00033 3.06792 D41 -1.12564 -0.00002 0.00000 -0.00032 -0.00032 -1.12596 D42 0.96729 -0.00002 0.00000 -0.00035 -0.00035 0.96694 D43 1.06363 0.00000 0.00000 -0.00021 -0.00021 1.06341 D44 -3.13026 0.00000 0.00000 -0.00020 -0.00020 -3.13047 D45 -1.03734 -0.00000 0.00000 -0.00024 -0.00024 -1.03757 D46 3.04963 0.00000 0.00000 0.00094 0.00094 3.05058 D47 -1.14014 0.00000 0.00000 0.00090 0.00090 -1.13924 D48 0.96375 0.00000 0.00000 0.00095 0.00095 0.96470 D49 0.92706 0.00001 0.00000 0.00113 0.00113 0.92819 D50 3.02047 0.00000 0.00000 0.00108 0.00108 3.02156 D51 -1.15882 0.00000 0.00000 0.00113 0.00113 -1.15769 D52 -1.08323 0.00000 0.00000 0.00115 0.00115 -1.08209 D53 1.01018 0.00000 0.00000 0.00110 0.00110 1.01128 D54 3.11407 0.00000 0.00000 0.00115 0.00115 3.11522 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004153 0.001800 NO RMS Displacement 0.001444 0.001200 NO Predicted change in Energy=-2.739890D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020297 -0.083151 0.040324 2 6 0 -0.016353 -0.016097 1.576631 3 6 0 1.413041 -0.007863 2.236533 4 6 0 2.598441 0.085431 1.261433 5 1 0 3.536926 0.170956 1.822270 6 1 0 2.679223 -0.804392 0.625866 7 1 0 2.527655 0.959815 0.605497 8 1 0 -1.039605 -0.206852 -0.340269 9 1 0 0.390347 0.828955 -0.409866 10 1 0 0.565703 -0.930664 -0.330523 11 6 0 -0.842738 1.180615 2.097251 12 6 0 -2.325176 1.175964 1.707301 13 1 0 -2.857415 2.003890 2.189810 14 1 0 -2.469199 1.281466 0.626644 15 1 0 -2.812691 0.243047 2.018198 16 1 0 -0.768888 1.196854 3.193847 17 1 0 -0.374337 2.114059 1.749952 18 1 0 -0.526422 -0.926610 1.926954 19 6 0 1.587356 -1.221801 3.163688 20 1 0 0.791291 -1.265751 3.916995 21 1 0 1.554744 -2.158812 2.592054 22 1 0 2.547643 -1.188447 3.692832 23 1 0 1.467287 0.889368 2.870173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537774 0.000000 3 C 2.623635 1.574391 0.000000 4 C 2.894359 2.635679 1.537757 0.000000 5 H 3.986695 3.566668 2.171285 1.096634 0.000000 6 H 2.854900 2.965045 2.198163 1.096474 1.765882 7 H 2.810562 2.892660 2.199782 1.095358 1.766766 8 H 1.095053 2.181269 3.563001 3.985757 5.075820 9 H 1.096922 2.196745 2.957972 2.867359 3.913611 10 H 1.095080 2.193731 2.856453 2.774670 3.830959 11 C 2.550385 1.544694 2.553511 3.706714 4.502942 12 C 3.110731 2.601681 3.956741 5.062614 5.948739 13 H 4.126168 3.539487 4.720818 5.857365 6.662006 14 H 2.864101 2.933018 4.396123 5.245420 6.223849 15 H 3.437420 2.842823 4.238801 5.466066 6.353048 16 H 3.484754 2.157070 2.669946 4.038365 4.633976 17 H 2.806404 2.166970 2.816742 3.631996 4.367936 18 H 2.127665 1.100877 2.168284 3.351405 4.210274 19 C 3.692760 2.558194 1.537416 2.519865 2.745906 20 H 4.133497 2.773306 2.189248 3.484751 3.740389 21 H 3.646978 2.844409 2.184733 2.810068 3.154272 22 H 4.599653 3.525165 2.191326 2.745368 2.515087 23 H 3.341668 2.166635 1.099756 2.124586 2.428502 6 7 8 9 10 6 H 0.000000 7 H 1.770822 0.000000 8 H 3.888464 3.870520 0.000000 9 H 2.996584 2.369846 1.767060 0.000000 10 H 2.323272 2.880850 1.760969 1.770113 0.000000 11 C 4.302259 3.692374 2.811641 2.815990 3.512163 12 C 5.489564 4.981029 2.785214 3.460762 4.116769 13 H 6.402087 5.709563 3.820093 4.322816 5.165406 14 H 5.554912 5.007240 2.278980 3.075081 3.875605 15 H 5.761669 5.570347 2.984730 4.061802 4.278742 16 H 4.742255 4.197968 3.812303 3.803410 4.327661 17 H 4.370944 3.326201 3.193467 2.626985 3.805573 18 H 3.461781 3.825210 2.433456 3.063201 2.507779 19 C 2.794090 3.491124 4.495416 4.290539 3.652129 20 H 3.822129 4.351335 4.753708 4.823927 4.266683 21 H 2.639090 3.823453 4.374850 4.392505 3.320844 22 H 3.093718 3.761259 5.486144 5.055291 4.492430 23 H 3.061784 2.501619 4.218191 3.452840 3.790755 11 12 13 14 15 11 C 0.000000 12 C 1.532875 0.000000 13 H 2.178364 1.096154 0.000000 14 H 2.195047 1.095305 1.765246 0.000000 15 H 2.183116 1.097571 1.769750 1.769950 0.000000 16 H 1.099200 2.152275 2.453842 3.080381 2.543428 17 H 1.100606 2.165089 2.524140 2.518626 3.085160 18 H 2.137628 2.775712 3.753725 3.215709 2.569718 19 C 3.579700 4.814379 5.577590 5.399869 4.776855 20 H 3.459223 4.533992 5.194879 5.286352 4.344028 21 H 4.140595 5.192042 6.079230 5.647165 5.017243 22 H 4.433172 5.768634 6.454823 6.377357 5.795408 23 H 2.453252 3.977082 4.517532 4.547865 4.411553 16 17 18 19 20 16 H 0.000000 17 H 1.755497 0.000000 18 H 2.484534 3.049611 0.000000 19 C 3.376787 4.120056 2.466720 0.000000 20 H 3.003585 4.180656 2.410736 1.096870 0.000000 21 H 4.125763 4.763184 2.508373 1.098098 1.770845 22 H 4.115583 4.818641 3.554822 1.096930 1.772286 23 H 2.280305 2.479182 2.856976 2.134855 2.489447 21 22 23 21 H 0.000000 22 H 1.771770 0.000000 23 H 3.062091 2.482188 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475566 1.535105 -0.626912 2 6 0 -0.282339 0.044852 -0.300482 3 6 0 1.121679 -0.324073 0.308892 4 6 0 2.042148 0.864256 0.633402 5 1 0 2.952409 0.506420 1.129371 6 1 0 2.353800 1.401808 -0.270017 7 1 0 1.565313 1.586540 1.304777 8 1 0 -1.421075 1.697472 -1.154919 9 1 0 -0.494621 2.153081 0.279167 10 1 0 0.322291 1.915891 -1.273153 11 6 0 -1.408380 -0.489673 0.611875 12 6 0 -2.824879 -0.393803 0.033911 13 1 0 -3.550536 -0.875350 0.699561 14 1 0 -3.146667 0.644184 -0.102936 15 1 0 -2.888341 -0.892936 -0.941538 16 1 0 -1.193522 -1.543268 0.839946 17 1 0 -1.367771 0.041359 1.575041 18 1 0 -0.369261 -0.494591 -1.256189 19 6 0 1.855942 -1.328369 -0.594377 20 1 0 1.244669 -2.220385 -0.778159 21 1 0 2.089468 -0.880077 -1.569220 22 1 0 2.800952 -1.656854 -0.144587 23 1 0 0.931270 -0.833068 1.264995 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8314035 1.5050760 1.2873510 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1742296511 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49548/Gau-681692.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000003 0.000031 -0.000033 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=46000066. 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) = -276.389022391 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007738 -0.000000809 0.000003855 2 6 -0.000006744 0.000013179 0.000000678 3 6 -0.000002207 -0.000005017 -0.000007966 4 6 -0.000002857 0.000006434 -0.000001198 5 1 -0.000000804 -0.000000993 0.000002361 6 1 -0.000005767 -0.000000595 -0.000002245 7 1 0.000002112 0.000003435 -0.000001474 8 1 -0.000002903 -0.000001773 0.000000288 9 1 -0.000002041 0.000000459 0.000004061 10 1 0.000007008 -0.000003254 0.000001175 11 6 -0.000000903 -0.000009279 -0.000001348 12 6 0.000003017 0.000001048 0.000000057 13 1 -0.000000671 0.000001671 0.000000488 14 1 -0.000002298 -0.000000698 -0.000002761 15 1 0.000004207 0.000000590 0.000000474 16 1 -0.000002480 0.000002437 0.000005075 17 1 -0.000003061 -0.000003665 -0.000000168 18 1 -0.000002154 0.000005019 -0.000005582 19 6 0.000005032 -0.000002431 0.000005304 20 1 0.000001711 -0.000001817 0.000001834 21 1 -0.000000208 -0.000000178 0.000000184 22 1 0.000001059 -0.000002823 0.000000507 23 1 0.000003213 -0.000000941 -0.000003599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013179 RMS 0.000003722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020269 RMS 0.000004296 Search for a saddle point. Step number 9 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00698 0.00206 0.00263 0.00314 0.00367 Eigenvalues --- 0.00435 0.03033 0.03249 0.03510 0.04634 Eigenvalues --- 0.04711 0.04841 0.05104 0.05164 0.05262 Eigenvalues --- 0.05339 0.05366 0.05394 0.05458 0.05463 Eigenvalues --- 0.05502 0.05534 0.08774 0.12526 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16021 Eigenvalues --- 0.16045 0.16983 0.17857 0.17937 0.18949 Eigenvalues --- 0.21970 0.26518 0.28194 0.28738 0.28841 Eigenvalues --- 0.28909 0.29174 0.33538 0.33625 0.33657 Eigenvalues --- 0.33763 0.33901 0.33959 0.33990 0.34023 Eigenvalues --- 0.34030 0.34043 0.34056 0.34111 0.34201 Eigenvalues --- 0.34230 0.34256 0.34290 Eigenvectors required to have negative eigenvalues: D10 D11 D13 D14 D12 1 -0.35405 -0.34512 -0.34039 -0.33147 -0.32503 D16 D17 D15 D18 D35 1 -0.32075 -0.31182 -0.31138 -0.29173 -0.05510 RFO step: Lambda0=8.967379690D-09 Lambda=-2.61714438D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035688 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90597 -0.00001 0.00000 -0.00003 -0.00003 2.90594 R2 2.06935 0.00000 0.00000 0.00001 0.00001 2.06936 R3 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 R4 2.06940 0.00001 0.00000 0.00001 0.00001 2.06941 R5 2.97517 -0.00000 0.00000 0.00001 0.00001 2.97518 R6 2.91905 -0.00000 0.00000 -0.00002 -0.00002 2.91903 R7 2.08036 -0.00000 0.00000 -0.00001 -0.00001 2.08034 R8 2.90594 -0.00000 0.00000 -0.00001 -0.00001 2.90593 R9 2.90530 0.00001 0.00000 0.00004 0.00004 2.90533 R10 2.07824 -0.00000 0.00000 -0.00001 -0.00001 2.07823 R11 2.07234 0.00000 0.00000 0.00000 0.00000 2.07234 R12 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R13 2.06993 0.00000 0.00000 0.00001 0.00001 2.06993 R14 2.89671 -0.00000 0.00000 -0.00001 -0.00001 2.89670 R15 2.07719 0.00000 0.00000 0.00002 0.00002 2.07720 R16 2.07984 -0.00000 0.00000 -0.00001 -0.00001 2.07983 R17 2.07143 0.00000 0.00000 0.00001 0.00001 2.07144 R18 2.06983 0.00000 0.00000 0.00001 0.00001 2.06984 R19 2.07411 -0.00000 0.00000 -0.00001 -0.00001 2.07410 R20 2.07278 0.00000 0.00000 0.00000 0.00000 2.07279 R21 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 R22 2.07290 0.00000 0.00000 0.00000 0.00000 2.07290 A1 1.93322 0.00000 0.00000 0.00000 0.00000 1.93322 A2 1.95282 -0.00000 0.00000 -0.00004 -0.00004 1.95279 A3 1.95056 -0.00000 0.00000 -0.00001 -0.00001 1.95055 A4 1.87523 0.00000 0.00000 0.00001 0.00001 1.87524 A5 1.86814 0.00000 0.00000 0.00002 0.00002 1.86816 A6 1.87991 0.00000 0.00000 0.00001 0.00001 1.87993 A7 2.00568 -0.00002 0.00000 -0.00007 -0.00007 2.00561 A8 1.94886 0.00001 0.00000 0.00001 0.00001 1.94887 A9 1.85528 0.00000 0.00000 -0.00004 -0.00004 1.85525 A10 1.91813 0.00001 0.00000 0.00007 0.00007 1.91820 A11 1.86670 0.00000 0.00000 0.00004 0.00004 1.86674 A12 1.86046 -0.00001 0.00000 -0.00001 -0.00001 1.86045 A13 2.02017 -0.00001 0.00000 -0.00004 -0.00004 2.02013 A14 1.93006 0.00001 0.00000 0.00004 0.00004 1.93009 A15 1.86559 0.00000 0.00000 0.00004 0.00004 1.86563 A16 1.92080 0.00000 0.00000 0.00000 0.00000 1.92081 A17 1.85233 0.00000 0.00000 -0.00004 -0.00004 1.85229 A18 1.86621 -0.00000 0.00000 0.00000 0.00000 1.86621 A19 1.91786 -0.00000 0.00000 -0.00002 -0.00002 1.91784 A20 1.95532 -0.00001 0.00000 -0.00003 -0.00003 1.95529 A21 1.95879 0.00000 0.00000 0.00002 0.00002 1.95882 A22 1.87201 0.00000 0.00000 0.00002 0.00002 1.87203 A23 1.87476 0.00000 0.00000 0.00001 0.00001 1.87477 A24 1.88122 0.00000 0.00000 0.00000 0.00000 1.88123 A25 2.01450 -0.00000 0.00000 -0.00002 -0.00002 2.01449 A26 1.88782 0.00000 0.00000 0.00006 0.00006 1.88789 A27 1.89972 -0.00000 0.00000 -0.00003 -0.00003 1.89969 A28 1.89527 -0.00000 0.00000 0.00001 0.00001 1.89528 A29 1.91121 -0.00000 0.00000 -0.00003 -0.00003 1.91118 A30 1.84802 0.00000 0.00000 0.00001 0.00001 1.84802 A31 1.93404 0.00000 0.00000 0.00001 0.00001 1.93404 A32 1.95828 0.00000 0.00000 0.00002 0.00002 1.95830 A33 1.93915 -0.00001 0.00000 -0.00004 -0.00004 1.93911 A34 1.87308 -0.00000 0.00000 0.00000 0.00000 1.87308 A35 1.87720 0.00000 0.00000 0.00001 0.00001 1.87722 A36 1.87857 0.00000 0.00000 -0.00000 -0.00000 1.87857 A37 1.94284 0.00000 0.00000 0.00002 0.00002 1.94286 A38 1.93528 -0.00000 0.00000 -0.00001 -0.00001 1.93527 A39 1.94567 0.00000 0.00000 0.00002 0.00002 1.94569 A40 1.87735 -0.00000 0.00000 -0.00001 -0.00001 1.87734 A41 1.88103 -0.00000 0.00000 -0.00001 -0.00001 1.88101 A42 1.87870 -0.00000 0.00000 -0.00001 -0.00001 1.87869 D1 3.02252 -0.00001 0.00000 -0.00033 -0.00033 3.02219 D2 -1.06085 0.00000 0.00000 -0.00029 -0.00029 -1.06114 D3 0.96149 -0.00000 0.00000 -0.00032 -0.00032 0.96117 D4 -1.16878 -0.00000 0.00000 -0.00034 -0.00034 -1.16912 D5 1.03103 0.00000 0.00000 -0.00030 -0.00030 1.03074 D6 3.05337 0.00000 0.00000 -0.00033 -0.00033 3.05304 D7 0.94111 -0.00001 0.00000 -0.00036 -0.00036 0.94076 D8 3.14093 0.00000 0.00000 -0.00031 -0.00031 3.14062 D9 -1.11992 -0.00000 0.00000 -0.00034 -0.00034 -1.12027 D10 0.11055 0.00001 0.00000 -0.00043 -0.00043 0.11012 D11 -2.08857 0.00001 0.00000 -0.00044 -0.00044 -2.08901 D12 2.16928 0.00000 0.00000 -0.00048 -0.00048 2.16880 D13 -2.10504 0.00000 0.00000 -0.00045 -0.00045 -2.10548 D14 1.97903 0.00000 0.00000 -0.00045 -0.00045 1.97858 D15 -0.04631 -0.00000 0.00000 -0.00049 -0.00049 -0.04680 D16 2.16515 -0.00000 0.00000 -0.00049 -0.00049 2.16466 D17 -0.03398 -0.00000 0.00000 -0.00049 -0.00049 -0.03447 D18 -2.05931 -0.00000 0.00000 -0.00053 -0.00053 -2.05984 D19 1.05333 0.00000 0.00000 0.00005 0.00005 1.05338 D20 -3.10346 0.00000 0.00000 0.00010 0.00010 -3.10336 D21 -1.10325 0.00001 0.00000 0.00013 0.00013 -1.10312 D22 -2.98278 -0.00001 0.00000 0.00002 0.00002 -2.98277 D23 -0.85639 -0.00001 0.00000 0.00007 0.00007 -0.85632 D24 1.14382 -0.00001 0.00000 0.00010 0.00010 1.14391 D25 -0.96583 0.00000 0.00000 0.00010 0.00010 -0.96574 D26 1.16056 0.00000 0.00000 0.00015 0.00015 1.16070 D27 -3.12242 0.00000 0.00000 0.00017 0.00017 -3.12224 D28 3.05695 0.00000 0.00000 0.00041 0.00041 3.05737 D29 -1.14711 -0.00000 0.00000 0.00040 0.00040 -1.14671 D30 0.97215 -0.00000 0.00000 0.00040 0.00040 0.97255 D31 -1.02242 0.00000 0.00000 0.00044 0.00044 -1.02198 D32 1.05670 0.00000 0.00000 0.00043 0.00043 1.05713 D33 -3.10722 0.00000 0.00000 0.00042 0.00042 -3.10680 D34 0.99088 0.00000 0.00000 0.00042 0.00042 0.99130 D35 3.07000 0.00000 0.00000 0.00041 0.00041 3.07040 D36 -1.09392 0.00000 0.00000 0.00040 0.00040 -1.09352 D37 -0.96154 -0.00001 0.00000 -0.00015 -0.00015 -0.96168 D38 1.12777 -0.00001 0.00000 -0.00015 -0.00015 1.12762 D39 -3.06252 -0.00001 0.00000 -0.00016 -0.00016 -3.06268 D40 3.06792 0.00000 0.00000 -0.00013 -0.00013 3.06779 D41 -1.12596 0.00000 0.00000 -0.00013 -0.00013 -1.12609 D42 0.96694 0.00000 0.00000 -0.00014 -0.00014 0.96679 D43 1.06341 0.00000 0.00000 -0.00008 -0.00008 1.06333 D44 -3.13047 0.00000 0.00000 -0.00009 -0.00009 -3.13055 D45 -1.03757 0.00000 0.00000 -0.00009 -0.00009 -1.03766 D46 3.05058 0.00000 0.00000 0.00027 0.00027 3.05085 D47 -1.13924 0.00000 0.00000 0.00029 0.00029 -1.13895 D48 0.96470 0.00000 0.00000 0.00028 0.00028 0.96498 D49 0.92819 -0.00000 0.00000 0.00019 0.00019 0.92838 D50 3.02156 -0.00000 0.00000 0.00021 0.00021 3.02177 D51 -1.15769 -0.00000 0.00000 0.00020 0.00020 -1.15749 D52 -1.08209 -0.00000 0.00000 0.00019 0.00019 -1.08189 D53 1.01128 0.00000 0.00000 0.00022 0.00022 1.01150 D54 3.11522 0.00000 0.00000 0.00020 0.00020 3.11542 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-8.602026D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5378 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5744 -DE/DX = 0.0 ! ! R6 R(2,11) 1.5447 -DE/DX = 0.0 ! ! R7 R(2,18) 1.1009 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5378 -DE/DX = 0.0 ! ! R9 R(3,19) 1.5374 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0998 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0966 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0965 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0954 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5329 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0992 -DE/DX = 0.0 ! ! R16 R(11,17) 1.1006 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0953 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0976 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0969 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0981 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.7651 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8886 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.7588 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4429 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.0365 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7111 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.917 -DE/DX = 0.0 ! ! A8 A(1,2,11) 111.6617 -DE/DX = 0.0 ! ! A9 A(1,2,18) 106.2999 -DE/DX = 0.0 ! ! A10 A(3,2,11) 109.9007 -DE/DX = 0.0 ! ! A11 A(3,2,18) 106.9539 -DE/DX = 0.0 ! ! A12 A(11,2,18) 106.5967 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.7472 -DE/DX = 0.0 ! ! A14 A(2,3,19) 110.5841 -DE/DX = 0.0 ! ! A15 A(2,3,23) 106.8907 -DE/DX = 0.0 ! ! A16 A(4,3,19) 110.054 -DE/DX = 0.0 ! ! A17 A(4,3,23) 106.1307 -DE/DX = 0.0 ! ! A18 A(19,3,23) 106.9259 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.885 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0314 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.2307 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2584 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4156 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7862 -DE/DX = 0.0 ! ! A25 A(2,11,12) 115.4225 -DE/DX = 0.0 ! ! A26 A(2,11,16) 108.1643 -DE/DX = 0.0 ! ! A27 A(2,11,17) 108.8459 -DE/DX = 0.0 ! ! A28 A(12,11,16) 108.5908 -DE/DX = 0.0 ! ! A29 A(12,11,17) 109.5045 -DE/DX = 0.0 ! ! A30 A(16,11,17) 105.8835 -DE/DX = 0.0 ! ! A31 A(11,12,13) 110.8121 -DE/DX = 0.0 ! ! A32 A(11,12,14) 112.2013 -DE/DX = 0.0 ! ! A33 A(11,12,15) 111.1052 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.3194 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.5559 -DE/DX = 0.0 ! ! A36 A(14,12,15) 107.6342 -DE/DX = 0.0 ! ! A37 A(3,19,20) 111.3164 -DE/DX = 0.0 ! ! A38 A(3,19,21) 110.8832 -DE/DX = 0.0 ! ! A39 A(3,19,22) 111.4788 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.564 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.775 -DE/DX = 0.0 ! ! A42 A(21,19,22) 107.6415 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 173.1778 -DE/DX = 0.0 ! ! D2 D(8,1,2,11) -60.7821 -DE/DX = 0.0 ! ! D3 D(8,1,2,18) 55.0891 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -66.9663 -DE/DX = 0.0 ! ! D5 D(9,1,2,11) 59.0739 -DE/DX = 0.0 ! ! D6 D(9,1,2,18) 174.9451 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 53.9218 -DE/DX = 0.0 ! ! D8 D(10,1,2,11) 179.962 -DE/DX = 0.0 ! ! D9 D(10,1,2,18) -64.1668 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 6.3338 -DE/DX = 0.0 ! ! D11 D(1,2,3,19) -119.6665 -DE/DX = 0.0 ! ! D12 D(1,2,3,23) 124.2904 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) -120.6098 -DE/DX = 0.0 ! ! D14 D(11,2,3,19) 113.3899 -DE/DX = 0.0 ! ! D15 D(11,2,3,23) -2.6532 -DE/DX = 0.0 ! ! D16 D(18,2,3,4) 124.0537 -DE/DX = 0.0 ! ! D17 D(18,2,3,19) -1.9466 -DE/DX = 0.0 ! ! D18 D(18,2,3,23) -117.9897 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 60.3516 -DE/DX = 0.0 ! ! D20 D(1,2,11,16) -177.8151 -DE/DX = 0.0 ! ! D21 D(1,2,11,17) -63.2114 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) -170.9009 -DE/DX = 0.0 ! ! D23 D(3,2,11,16) -49.0676 -DE/DX = 0.0 ! ! D24 D(3,2,11,17) 65.536 -DE/DX = 0.0 ! ! D25 D(18,2,11,12) -55.3381 -DE/DX = 0.0 ! ! D26 D(18,2,11,16) 66.4951 -DE/DX = 0.0 ! ! D27 D(18,2,11,17) -178.9012 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 175.1506 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -65.7248 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 55.7003 -DE/DX = 0.0 ! ! D31 D(19,3,4,5) -58.5803 -DE/DX = 0.0 ! ! D32 D(19,3,4,6) 60.5444 -DE/DX = 0.0 ! ! D33 D(19,3,4,7) -178.0306 -DE/DX = 0.0 ! ! D34 D(23,3,4,5) 56.7732 -DE/DX = 0.0 ! ! D35 D(23,3,4,6) 175.8979 -DE/DX = 0.0 ! ! D36 D(23,3,4,7) -62.6771 -DE/DX = 0.0 ! ! D37 D(2,3,19,20) -55.092 -DE/DX = 0.0 ! ! D38 D(2,3,19,21) 64.6163 -DE/DX = 0.0 ! ! D39 D(2,3,19,22) -175.4696 -DE/DX = 0.0 ! ! D40 D(4,3,19,20) 175.7789 -DE/DX = 0.0 ! ! D41 D(4,3,19,21) -64.5128 -DE/DX = 0.0 ! ! D42 D(4,3,19,22) 55.4013 -DE/DX = 0.0 ! ! D43 D(23,3,19,20) 60.9291 -DE/DX = 0.0 ! ! D44 D(23,3,19,21) -179.3625 -DE/DX = 0.0 ! ! D45 D(23,3,19,22) -59.4485 -DE/DX = 0.0 ! ! D46 D(2,11,12,13) 174.7853 -DE/DX = 0.0 ! ! D47 D(2,11,12,14) -65.2736 -DE/DX = 0.0 ! ! D48 D(2,11,12,15) 55.2734 -DE/DX = 0.0 ! ! D49 D(16,11,12,13) 53.1813 -DE/DX = 0.0 ! ! D50 D(16,11,12,14) 173.1224 -DE/DX = 0.0 ! ! D51 D(16,11,12,15) -66.3306 -DE/DX = 0.0 ! ! D52 D(17,11,12,13) -61.9991 -DE/DX = 0.0 ! ! D53 D(17,11,12,14) 57.9421 -DE/DX = 0.0 ! ! D54 D(17,11,12,15) 178.4891 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020297 -0.083151 0.040324 2 6 0 -0.016353 -0.016097 1.576631 3 6 0 1.413041 -0.007863 2.236533 4 6 0 2.598441 0.085431 1.261433 5 1 0 3.536926 0.170956 1.822270 6 1 0 2.679223 -0.804392 0.625866 7 1 0 2.527655 0.959815 0.605497 8 1 0 -1.039605 -0.206852 -0.340269 9 1 0 0.390347 0.828955 -0.409866 10 1 0 0.565703 -0.930664 -0.330523 11 6 0 -0.842738 1.180615 2.097251 12 6 0 -2.325176 1.175964 1.707301 13 1 0 -2.857415 2.003890 2.189810 14 1 0 -2.469199 1.281466 0.626644 15 1 0 -2.812691 0.243047 2.018198 16 1 0 -0.768888 1.196854 3.193847 17 1 0 -0.374337 2.114059 1.749952 18 1 0 -0.526422 -0.926610 1.926954 19 6 0 1.587356 -1.221801 3.163688 20 1 0 0.791291 -1.265751 3.916995 21 1 0 1.554744 -2.158812 2.592054 22 1 0 2.547643 -1.188447 3.692832 23 1 0 1.467287 0.889368 2.870173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537774 0.000000 3 C 2.623635 1.574391 0.000000 4 C 2.894359 2.635679 1.537757 0.000000 5 H 3.986695 3.566668 2.171285 1.096634 0.000000 6 H 2.854900 2.965045 2.198163 1.096474 1.765882 7 H 2.810562 2.892660 2.199782 1.095358 1.766766 8 H 1.095053 2.181269 3.563001 3.985757 5.075820 9 H 1.096922 2.196745 2.957972 2.867359 3.913611 10 H 1.095080 2.193731 2.856453 2.774670 3.830959 11 C 2.550385 1.544694 2.553511 3.706714 4.502942 12 C 3.110731 2.601681 3.956741 5.062614 5.948739 13 H 4.126168 3.539487 4.720818 5.857365 6.662006 14 H 2.864101 2.933018 4.396123 5.245420 6.223849 15 H 3.437420 2.842823 4.238801 5.466066 6.353048 16 H 3.484754 2.157070 2.669946 4.038365 4.633976 17 H 2.806404 2.166970 2.816742 3.631996 4.367936 18 H 2.127665 1.100877 2.168284 3.351405 4.210274 19 C 3.692760 2.558194 1.537416 2.519865 2.745906 20 H 4.133497 2.773306 2.189248 3.484751 3.740389 21 H 3.646978 2.844409 2.184733 2.810068 3.154272 22 H 4.599653 3.525165 2.191326 2.745368 2.515087 23 H 3.341668 2.166635 1.099756 2.124586 2.428502 6 7 8 9 10 6 H 0.000000 7 H 1.770822 0.000000 8 H 3.888464 3.870520 0.000000 9 H 2.996584 2.369846 1.767060 0.000000 10 H 2.323272 2.880850 1.760969 1.770113 0.000000 11 C 4.302259 3.692374 2.811641 2.815990 3.512163 12 C 5.489564 4.981029 2.785214 3.460762 4.116769 13 H 6.402087 5.709563 3.820093 4.322816 5.165406 14 H 5.554912 5.007240 2.278980 3.075081 3.875605 15 H 5.761669 5.570347 2.984730 4.061802 4.278742 16 H 4.742255 4.197968 3.812303 3.803410 4.327661 17 H 4.370944 3.326201 3.193467 2.626985 3.805573 18 H 3.461781 3.825210 2.433456 3.063201 2.507779 19 C 2.794090 3.491124 4.495416 4.290539 3.652129 20 H 3.822129 4.351335 4.753708 4.823927 4.266683 21 H 2.639090 3.823453 4.374850 4.392505 3.320844 22 H 3.093718 3.761259 5.486144 5.055291 4.492430 23 H 3.061784 2.501619 4.218191 3.452840 3.790755 11 12 13 14 15 11 C 0.000000 12 C 1.532875 0.000000 13 H 2.178364 1.096154 0.000000 14 H 2.195047 1.095305 1.765246 0.000000 15 H 2.183116 1.097571 1.769750 1.769950 0.000000 16 H 1.099200 2.152275 2.453842 3.080381 2.543428 17 H 1.100606 2.165089 2.524140 2.518626 3.085160 18 H 2.137628 2.775712 3.753725 3.215709 2.569718 19 C 3.579700 4.814379 5.577590 5.399869 4.776855 20 H 3.459223 4.533992 5.194879 5.286352 4.344028 21 H 4.140595 5.192042 6.079230 5.647165 5.017243 22 H 4.433172 5.768634 6.454823 6.377357 5.795408 23 H 2.453252 3.977082 4.517532 4.547865 4.411553 16 17 18 19 20 16 H 0.000000 17 H 1.755497 0.000000 18 H 2.484534 3.049611 0.000000 19 C 3.376787 4.120056 2.466720 0.000000 20 H 3.003585 4.180656 2.410736 1.096870 0.000000 21 H 4.125763 4.763184 2.508373 1.098098 1.770845 22 H 4.115583 4.818641 3.554822 1.096930 1.772286 23 H 2.280305 2.479182 2.856976 2.134855 2.489447 21 22 23 21 H 0.000000 22 H 1.771770 0.000000 23 H 3.062091 2.482188 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475566 1.535105 -0.626912 2 6 0 -0.282339 0.044852 -0.300482 3 6 0 1.121679 -0.324073 0.308892 4 6 0 2.042148 0.864256 0.633402 5 1 0 2.952409 0.506420 1.129371 6 1 0 2.353800 1.401808 -0.270017 7 1 0 1.565313 1.586540 1.304777 8 1 0 -1.421075 1.697472 -1.154919 9 1 0 -0.494621 2.153081 0.279167 10 1 0 0.322291 1.915891 -1.273153 11 6 0 -1.408380 -0.489673 0.611875 12 6 0 -2.824879 -0.393803 0.033911 13 1 0 -3.550536 -0.875350 0.699561 14 1 0 -3.146667 0.644184 -0.102936 15 1 0 -2.888341 -0.892936 -0.941538 16 1 0 -1.193522 -1.543268 0.839946 17 1 0 -1.367771 0.041359 1.575041 18 1 0 -0.369261 -0.494591 -1.256189 19 6 0 1.855942 -1.328369 -0.594377 20 1 0 1.244669 -2.220385 -0.778159 21 1 0 2.089468 -0.880077 -1.569220 22 1 0 2.800952 -1.656854 -0.144587 23 1 0 0.931270 -0.833068 1.264995 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8314035 1.5050760 1.2873510 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18176 -10.18025 -10.17501 -10.16960 -10.16831 Alpha occ. eigenvalues -- -10.16757 -10.16708 -0.81191 -0.75705 -0.70811 Alpha occ. eigenvalues -- -0.67626 -0.64101 -0.57712 -0.53971 -0.45754 Alpha occ. eigenvalues -- -0.45273 -0.43780 -0.41066 -0.40277 -0.38529 Alpha occ. eigenvalues -- -0.38258 -0.37283 -0.36389 -0.35469 -0.33280 Alpha occ. eigenvalues -- -0.32872 -0.30681 -0.30178 -0.29444 Alpha virt. eigenvalues -- 0.08063 0.11436 0.12165 0.12456 0.14066 Alpha virt. eigenvalues -- 0.14618 0.16142 0.16591 0.16764 0.17532 Alpha virt. eigenvalues -- 0.18097 0.18735 0.20001 0.20763 0.21842 Alpha virt. eigenvalues -- 0.22927 0.23123 0.24246 0.26376 0.26947 Alpha virt. eigenvalues -- 0.30550 0.32508 0.50185 0.51178 0.51983 Alpha virt. eigenvalues -- 0.52446 0.53928 0.56253 0.57764 0.61543 Alpha virt. eigenvalues -- 0.62010 0.62718 0.67601 0.68958 0.72249 Alpha virt. eigenvalues -- 0.73209 0.74461 0.79652 0.80499 0.84803 Alpha virt. eigenvalues -- 0.85709 0.86151 0.87970 0.88506 0.89189 Alpha virt. eigenvalues -- 0.89317 0.90348 0.90910 0.92204 0.93987 Alpha virt. eigenvalues -- 0.94790 0.95353 0.96010 0.97950 0.99095 Alpha virt. eigenvalues -- 0.99445 1.01765 1.03404 1.05207 1.07144 Alpha virt. eigenvalues -- 1.21937 1.29214 1.39612 1.42470 1.47400 Alpha virt. eigenvalues -- 1.57809 1.59394 1.60910 1.72234 1.73360 Alpha virt. eigenvalues -- 1.74188 1.79145 1.83529 1.87859 1.89485 Alpha virt. eigenvalues -- 1.92451 1.95762 1.98646 2.00750 2.02040 Alpha virt. eigenvalues -- 2.05937 2.07853 2.09703 2.14511 2.20615 Alpha virt. eigenvalues -- 2.22877 2.26148 2.29053 2.29947 2.32188 Alpha virt. eigenvalues -- 2.34175 2.36994 2.38295 2.47406 2.50897 Alpha virt. eigenvalues -- 2.52161 2.56410 2.65810 2.71733 2.77667 Alpha virt. eigenvalues -- 2.79724 4.10949 4.19863 4.25624 4.33086 Alpha virt. eigenvalues -- 4.40222 4.50965 4.68170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114655 0.376479 -0.039809 -0.012372 0.000402 0.000392 2 C 0.376479 4.903491 0.368210 -0.038524 0.004608 -0.005940 3 C -0.039809 0.368210 4.888063 0.378095 -0.028671 -0.031736 4 C -0.012372 -0.038524 0.378095 5.105349 0.368921 0.371711 5 H 0.000402 0.004608 -0.028671 0.368921 0.586307 -0.032640 6 H 0.000392 -0.005940 -0.031736 0.371711 -0.032640 0.582959 7 H 0.000502 -0.003845 -0.029337 0.371153 -0.031294 -0.032304 8 H 0.369887 -0.027952 0.004652 0.000390 -0.000008 -0.000046 9 H 0.371317 -0.032452 -0.005668 0.000771 -0.000040 0.000094 10 H 0.371084 -0.029035 -0.004815 0.000529 -0.000028 0.002503 11 C -0.050773 0.386713 -0.028218 0.001415 -0.000088 0.000040 12 C -0.003881 -0.040581 0.004255 -0.000128 0.000002 0.000005 13 H 0.000119 0.003980 -0.000104 0.000002 -0.000000 -0.000000 14 H 0.002303 -0.005071 0.000007 0.000005 0.000000 -0.000001 15 H -0.000772 -0.004105 -0.000006 -0.000001 -0.000000 0.000000 16 H 0.005745 -0.039128 -0.005588 0.000130 -0.000001 -0.000005 17 H -0.007746 -0.037395 -0.005673 0.000358 -0.000036 0.000005 18 H -0.049590 0.379163 -0.055555 0.003433 -0.000149 0.000387 19 C 0.002017 -0.033097 0.374254 -0.055045 -0.004253 -0.005765 20 H 0.000082 -0.004328 -0.030887 0.005317 -0.000051 -0.000024 21 H 0.000520 -0.006987 -0.033325 -0.005539 -0.000233 0.005128 22 H -0.000173 0.004776 -0.030534 -0.003636 0.004195 -0.000177 23 H 0.003554 -0.058252 0.383103 -0.047932 -0.004547 0.005835 7 8 9 10 11 12 1 C 0.000502 0.369887 0.371317 0.371084 -0.050773 -0.003881 2 C -0.003845 -0.027952 -0.032452 -0.029035 0.386713 -0.040581 3 C -0.029337 0.004652 -0.005668 -0.004815 -0.028218 0.004255 4 C 0.371153 0.000390 0.000771 0.000529 0.001415 -0.000128 5 H -0.031294 -0.000008 -0.000040 -0.000028 -0.000088 0.000002 6 H -0.032304 -0.000046 0.000094 0.002503 0.000040 0.000005 7 H 0.579456 -0.000019 0.002185 -0.000116 0.000261 -0.000022 8 H -0.000019 0.579172 -0.032740 -0.031533 -0.005676 0.002370 9 H 0.002185 -0.032740 0.583727 -0.032420 -0.005723 -0.000371 10 H -0.000116 -0.031533 -0.032420 0.579721 0.005060 0.000077 11 C 0.000261 -0.005676 -0.005723 0.005060 4.999480 0.364471 12 C -0.000022 0.002370 -0.000371 0.000077 0.364471 5.083997 13 H 0.000000 -0.000070 -0.000027 0.000000 -0.026842 0.370951 14 H -0.000000 0.002439 0.000375 -0.000103 -0.032132 0.377469 15 H 0.000000 0.000595 0.000106 -0.000031 -0.036500 0.376349 16 H 0.000006 -0.000039 -0.000002 -0.000175 0.373533 -0.040481 17 H 0.000286 -0.000052 0.005759 -0.000036 0.369030 -0.040154 18 H -0.000056 -0.004484 0.005947 -0.002662 -0.049034 -0.005157 19 C 0.005265 -0.000130 0.000022 0.000378 0.000594 -0.000175 20 H -0.000188 -0.000000 -0.000003 0.000003 0.000557 -0.000090 21 H -0.000039 -0.000043 0.000000 0.000301 0.000128 0.000011 22 H -0.000034 0.000003 0.000007 -0.000033 -0.000176 0.000003 23 H -0.002796 -0.000151 0.000379 -0.000038 -0.007305 0.000529 13 14 15 16 17 18 1 C 0.000119 0.002303 -0.000772 0.005745 -0.007746 -0.049590 2 C 0.003980 -0.005071 -0.004105 -0.039128 -0.037395 0.379163 3 C -0.000104 0.000007 -0.000006 -0.005588 -0.005673 -0.055555 4 C 0.000002 0.000005 -0.000001 0.000130 0.000358 0.003433 5 H -0.000000 0.000000 -0.000000 -0.000001 -0.000036 -0.000149 6 H -0.000000 -0.000001 0.000000 -0.000005 0.000005 0.000387 7 H 0.000000 -0.000000 0.000000 0.000006 0.000286 -0.000056 8 H -0.000070 0.002439 0.000595 -0.000039 -0.000052 -0.004484 9 H -0.000027 0.000375 0.000106 -0.000002 0.005759 0.005947 10 H 0.000000 -0.000103 -0.000031 -0.000175 -0.000036 -0.002662 11 C -0.026842 -0.032132 -0.036500 0.373533 0.369030 -0.049034 12 C 0.370951 0.377469 0.376349 -0.040481 -0.040154 -0.005157 13 H 0.579291 -0.031447 -0.031302 -0.003886 -0.001990 -0.000015 14 H -0.031447 0.572624 -0.032863 0.005112 -0.004720 -0.000227 15 H -0.031302 -0.032863 0.580298 -0.003769 0.005345 0.006087 16 H -0.003886 0.005112 -0.003769 0.616194 -0.039298 -0.003951 17 H -0.001990 -0.004720 0.005345 -0.039298 0.618342 0.006666 18 H -0.000015 -0.000227 0.006087 -0.003951 0.006666 0.646960 19 C 0.000003 -0.000003 0.000006 0.000693 0.000101 -0.008288 20 H 0.000001 0.000001 -0.000000 0.001092 -0.000007 0.002776 21 H -0.000000 0.000000 -0.000002 -0.000001 -0.000006 0.002755 22 H -0.000000 0.000000 0.000000 -0.000098 0.000012 0.000448 23 H -0.000021 0.000003 0.000023 0.003767 0.003175 0.005207 19 20 21 22 23 1 C 0.002017 0.000082 0.000520 -0.000173 0.003554 2 C -0.033097 -0.004328 -0.006987 0.004776 -0.058252 3 C 0.374254 -0.030887 -0.033325 -0.030534 0.383103 4 C -0.055045 0.005317 -0.005539 -0.003636 -0.047932 5 H -0.004253 -0.000051 -0.000233 0.004195 -0.004547 6 H -0.005765 -0.000024 0.005128 -0.000177 0.005835 7 H 0.005265 -0.000188 -0.000039 -0.000034 -0.002796 8 H -0.000130 -0.000000 -0.000043 0.000003 -0.000151 9 H 0.000022 -0.000003 0.000000 0.000007 0.000379 10 H 0.000378 0.000003 0.000301 -0.000033 -0.000038 11 C 0.000594 0.000557 0.000128 -0.000176 -0.007305 12 C -0.000175 -0.000090 0.000011 0.000003 0.000529 13 H 0.000003 0.000001 -0.000000 -0.000000 -0.000021 14 H -0.000003 0.000001 0.000000 0.000000 0.000003 15 H 0.000006 -0.000000 -0.000002 0.000000 0.000023 16 H 0.000693 0.001092 -0.000001 -0.000098 0.003767 17 H 0.000101 -0.000007 -0.000006 0.000012 0.003175 18 H -0.008288 0.002776 0.002755 0.000448 0.005207 19 C 5.111326 0.369870 0.371458 0.367920 -0.047290 20 H 0.369870 0.582880 -0.032189 -0.031215 -0.003493 21 H 0.371458 -0.032189 0.585398 -0.032412 0.005896 22 H 0.367920 -0.031215 -0.032412 0.587823 -0.003565 23 H -0.047290 -0.003493 0.005896 -0.003565 0.639282 Mulliken charges: 1 1 C -0.453942 2 C -0.060728 3 C -0.070714 4 C -0.444399 5 H 0.137605 6 H 0.139578 7 H 0.140936 8 H 0.143435 9 H 0.138756 10 H 0.141369 11 C -0.258815 12 C -0.449449 13 H 0.141358 14 H 0.146227 15 H 0.140542 16 H 0.130149 17 H 0.128034 18 H 0.119341 19 C -0.449860 20 H 0.139895 21 H 0.139181 22 H 0.136866 23 H 0.124636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030383 2 C 0.058613 3 C 0.053922 4 C -0.026281 11 C -0.000632 12 C -0.021322 19 C -0.033917 Electronic spatial extent (au): = 1078.8569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0320 Y= -0.0418 Z= 0.0413 Tot= 0.0669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7043 YY= -48.4172 ZZ= -47.9304 XY= 0.0181 XZ= -0.0179 YZ= -0.0945 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= -0.0666 ZZ= 0.4202 XY= 0.0181 XZ= -0.0179 YZ= -0.0945 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0796 YYY= -1.1728 ZZZ= -0.1709 XYY= -1.3666 XXY= -0.2072 XXZ= 0.8677 XZZ= -0.0893 YZZ= 0.6148 YYZ= 0.7026 XYZ= -1.1810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.4550 YYYY= -359.4581 ZZZZ= -181.4408 XXXY= -3.5366 XXXZ= 0.3560 YYYX= 1.5348 YYYZ= 0.9156 ZZZX= -0.5568 ZZZY= 0.2635 XXYY= -220.5625 XXZZ= -188.3249 YYZZ= -88.8311 XXYZ= -5.5719 YYXZ= -0.1430 ZZXY= 1.8233 N-N= 3.311742296511D+02 E-N=-1.300059368128D+03 KE= 2.735357220157D+02 B after Tr= 0.001011 0.002737 -0.005103 Rot= 1.000000 -0.000371 -0.000213 -0.000315 Ang= -0.06 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 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 C,2,B10,1,A9,8,D8,0 C,11,B11,2,A10,3,D9,0 H,12,B12,11,A11,2,D10,0 H,12,B13,11,A12,2,D11,0 H,12,B14,11,A13,2,D12,0 H,11,B15,2,A14,3,D13,0 H,11,B16,2,A15,3,D14,0 H,2,B17,11,A16,12,D15,0 C,3,B18,4,A17,5,D16,0 H,19,B19,3,A18,4,D17,0 H,19,B20,3,A19,4,D18,0 H,19,B21,3,A20,4,D19,0 H,3,B22,4,A21,5,D20,0 Variables: B1=1.5377742 B2=1.57439129 B3=1.53775678 B4=1.09663428 B5=1.09647416 B6=1.09535809 B7=1.09505293 B8=1.09692155 B9=1.09508035 B10=1.54469358 B11=1.53287458 B12=1.09615419 B13=1.09530465 B14=1.09757092 B15=1.09920029 B16=1.100606 B17=1.10087691 B18=1.53741631 B19=1.09687 B20=1.09809799 B21=1.09693023 B22=1.09975637 A1=114.91696933 A2=115.74724619 A3=109.88504036 A4=112.03143017 A5=112.23066966 A6=110.76512785 A7=111.88857522 A8=111.75875663 A9=111.66171144 A10=115.42249809 A11=110.81208718 A12=112.20131474 A13=111.10522054 A14=108.16425992 A15=108.84594761 A16=106.59667482 A17=110.05399536 A18=111.31642559 A19=110.88324485 A20=111.4788122 A21=106.13069454 D1=6.33382159 D2=175.15059245 D3=-65.72477446 D4=55.7002653 D5=173.17775286 D6=-66.9662522 D7=53.92181869 D8=-60.78206784 D9=-170.90093173 D10=174.7853051 D11=-65.27357442 D12=55.27342659 D13=-49.06763875 D14=65.53598277 D15=-55.33814549 D16=-58.58025426 D17=175.77889649 D18=-64.51277664 D19=55.40129467 D20=56.77324402 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-31G(d)\C7H16\BESSELMAN\07-Jun-2023\0 \\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity f req\\C7H16 TS conformer 1\\0,1\C,-0.0202972495,-0.0831511268,0.0403240 037\C,-0.0163532976,-0.0160972626,1.5766305225\C,1.4130411243,-0.00786 25056,2.2365333169\C,2.5984407086,0.0854309702,1.2614332921\H,3.536926 0123,0.1709559682,1.8222697774\H,2.6792227921,-0.8043918434,0.62586645 14\H,2.5276545409,0.9598145505,0.6054973117\H,-1.0396048853,-0.2068520 362,-0.3402688933\H,0.3903467804,0.8289547786,-0.409866152\H,0.5657028 867,-0.9306635008,-0.3305231295\C,-0.8427378857,1.1806153507,2.0972510 174\C,-2.3251756664,1.1759642069,1.7073009397\H,-2.8574145677,2.003889 8239,2.189809948\H,-2.4691989434,1.2814664417,0.6266442646\H,-2.812690 8304,0.2430474757,2.0181984351\H,-0.7688883143,1.1968543267,3.19384748 9\H,-0.3743373173,2.1140593339,1.7499517309\H,-0.5264221909,-0.9266099 394,1.9269537344\C,1.5873563875,-1.221801301,3.1636879475\H,0.79129064 07,-1.2657506714,3.9169950351\H,1.5547444066,-2.1588123942,2.592053574 3\H,2.547642621,-1.1884472696,3.6928323355\H,1.4672866656,0.8893681274 ,2.8701725534\\Version=ES64L-G16RevC.01\State=1-A\HF=-276.3890224\RMSD =7.737e-09\RMSF=3.722e-06\Dipole=-0.0091801,0.0178267,0.0170568\Quadru pole=-0.2006529,0.2244946,-0.0238416,0.16199,0.0005207,0.1342864\PG=C0 1 [X(C7H16)]\\@ The archive entry for this job was punched. TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 6 minutes 36.7 seconds. Elapsed time: 0 days 0 hours 6 minutes 39.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 7 09:58:34 2023. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/49548/Gau-681692.chk" -------------------- C7H16 TS conformer 1 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0202972495,-0.0831511268,0.0403240037 C,0,-0.0163532976,-0.0160972626,1.5766305225 C,0,1.4130411243,-0.0078625056,2.2365333169 C,0,2.5984407086,0.0854309702,1.2614332921 H,0,3.5369260123,0.1709559682,1.8222697774 H,0,2.6792227921,-0.8043918434,0.6258664514 H,0,2.5276545409,0.9598145505,0.6054973117 H,0,-1.0396048853,-0.2068520362,-0.3402688933 H,0,0.3903467804,0.8289547786,-0.409866152 H,0,0.5657028867,-0.9306635008,-0.3305231295 C,0,-0.8427378857,1.1806153507,2.0972510174 C,0,-2.3251756664,1.1759642069,1.7073009397 H,0,-2.8574145677,2.0038898239,2.189809948 H,0,-2.4691989434,1.2814664417,0.6266442646 H,0,-2.8126908304,0.2430474757,2.0181984351 H,0,-0.7688883143,1.1968543267,3.193847489 H,0,-0.3743373173,2.1140593339,1.7499517309 H,0,-0.5264221909,-0.9266099394,1.9269537344 C,0,1.5873563875,-1.221801301,3.1636879475 H,0,0.7912906407,-1.2657506714,3.9169950351 H,0,1.5547444066,-2.1588123942,2.5920535743 H,0,2.547642621,-1.1884472696,3.6928323355 H,0,1.4672866656,0.8893681274,2.8701725534 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5378 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0951 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5744 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.5447 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.1009 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5378 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.5374 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.0998 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0966 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0965 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0954 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.5329 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0992 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0962 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0953 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0969 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.0981 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0969 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 110.7651 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 111.8886 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 111.7588 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 107.4429 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 107.0365 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.7111 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.917 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 111.6617 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 106.2999 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 109.9007 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 106.9539 calculate D2E/DX2 analytically ! ! A12 A(11,2,18) 106.5967 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.7472 calculate D2E/DX2 analytically ! ! A14 A(2,3,19) 110.5841 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 106.8907 calculate D2E/DX2 analytically ! ! A16 A(4,3,19) 110.054 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 106.1307 calculate D2E/DX2 analytically ! ! A18 A(19,3,23) 106.9259 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.885 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 112.0314 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 112.2307 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.2584 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.4156 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.7862 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 115.4225 calculate D2E/DX2 analytically ! ! A26 A(2,11,16) 108.1643 calculate D2E/DX2 analytically ! ! A27 A(2,11,17) 108.8459 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 108.5908 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 109.5045 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 105.8835 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 110.8121 calculate D2E/DX2 analytically ! ! A32 A(11,12,14) 112.2013 calculate D2E/DX2 analytically ! ! A33 A(11,12,15) 111.1052 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 107.3194 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 107.5559 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 107.6342 calculate D2E/DX2 analytically ! ! A37 A(3,19,20) 111.3164 calculate D2E/DX2 analytically ! ! A38 A(3,19,21) 110.8832 calculate D2E/DX2 analytically ! ! A39 A(3,19,22) 111.4788 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 107.564 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 107.775 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 107.6415 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 173.1778 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,11) -60.7821 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,18) 55.0891 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -66.9663 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,11) 59.0739 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,18) 174.9451 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 53.9218 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,11) 179.962 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,18) -64.1668 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 6.3338 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,19) -119.6665 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,23) 124.2904 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) -120.6098 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,19) 113.3899 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,23) -2.6532 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,4) 124.0537 calculate D2E/DX2 analytically ! ! D17 D(18,2,3,19) -1.9466 calculate D2E/DX2 analytically ! ! D18 D(18,2,3,23) -117.9897 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) 60.3516 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,16) -177.8151 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,17) -63.2114 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,12) -170.9009 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,16) -49.0676 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,17) 65.536 calculate D2E/DX2 analytically ! ! D25 D(18,2,11,12) -55.3381 calculate D2E/DX2 analytically ! ! D26 D(18,2,11,16) 66.4951 calculate D2E/DX2 analytically ! ! D27 D(18,2,11,17) -178.9012 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 175.1506 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,6) -65.7248 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,7) 55.7003 calculate D2E/DX2 analytically ! ! D31 D(19,3,4,5) -58.5803 calculate D2E/DX2 analytically ! ! D32 D(19,3,4,6) 60.5444 calculate D2E/DX2 analytically ! ! D33 D(19,3,4,7) -178.0306 calculate D2E/DX2 analytically ! ! D34 D(23,3,4,5) 56.7732 calculate D2E/DX2 analytically ! ! D35 D(23,3,4,6) 175.8979 calculate D2E/DX2 analytically ! ! D36 D(23,3,4,7) -62.6771 calculate D2E/DX2 analytically ! ! D37 D(2,3,19,20) -55.092 calculate D2E/DX2 analytically ! ! D38 D(2,3,19,21) 64.6163 calculate D2E/DX2 analytically ! ! D39 D(2,3,19,22) -175.4696 calculate D2E/DX2 analytically ! ! D40 D(4,3,19,20) 175.7789 calculate D2E/DX2 analytically ! ! D41 D(4,3,19,21) -64.5128 calculate D2E/DX2 analytically ! ! D42 D(4,3,19,22) 55.4013 calculate D2E/DX2 analytically ! ! D43 D(23,3,19,20) 60.9291 calculate D2E/DX2 analytically ! ! D44 D(23,3,19,21) -179.3625 calculate D2E/DX2 analytically ! ! D45 D(23,3,19,22) -59.4485 calculate D2E/DX2 analytically ! ! D46 D(2,11,12,13) 174.7853 calculate D2E/DX2 analytically ! ! D47 D(2,11,12,14) -65.2736 calculate D2E/DX2 analytically ! ! D48 D(2,11,12,15) 55.2734 calculate D2E/DX2 analytically ! ! D49 D(16,11,12,13) 53.1813 calculate D2E/DX2 analytically ! ! D50 D(16,11,12,14) 173.1224 calculate D2E/DX2 analytically ! ! D51 D(16,11,12,15) -66.3306 calculate D2E/DX2 analytically ! ! D52 D(17,11,12,13) -61.9991 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,14) 57.9421 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,15) 178.4891 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020297 -0.083151 0.040324 2 6 0 -0.016353 -0.016097 1.576631 3 6 0 1.413041 -0.007863 2.236533 4 6 0 2.598441 0.085431 1.261433 5 1 0 3.536926 0.170956 1.822270 6 1 0 2.679223 -0.804392 0.625866 7 1 0 2.527655 0.959815 0.605497 8 1 0 -1.039605 -0.206852 -0.340269 9 1 0 0.390347 0.828955 -0.409866 10 1 0 0.565703 -0.930664 -0.330523 11 6 0 -0.842738 1.180615 2.097251 12 6 0 -2.325176 1.175964 1.707301 13 1 0 -2.857415 2.003890 2.189810 14 1 0 -2.469199 1.281466 0.626644 15 1 0 -2.812691 0.243047 2.018198 16 1 0 -0.768888 1.196854 3.193847 17 1 0 -0.374337 2.114059 1.749952 18 1 0 -0.526422 -0.926610 1.926954 19 6 0 1.587356 -1.221801 3.163688 20 1 0 0.791291 -1.265751 3.916995 21 1 0 1.554744 -2.158812 2.592054 22 1 0 2.547643 -1.188447 3.692832 23 1 0 1.467287 0.889368 2.870173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537774 0.000000 3 C 2.623635 1.574391 0.000000 4 C 2.894359 2.635679 1.537757 0.000000 5 H 3.986695 3.566668 2.171285 1.096634 0.000000 6 H 2.854900 2.965045 2.198163 1.096474 1.765882 7 H 2.810562 2.892660 2.199782 1.095358 1.766766 8 H 1.095053 2.181269 3.563001 3.985757 5.075820 9 H 1.096922 2.196745 2.957972 2.867359 3.913611 10 H 1.095080 2.193731 2.856453 2.774670 3.830959 11 C 2.550385 1.544694 2.553511 3.706714 4.502942 12 C 3.110731 2.601681 3.956741 5.062614 5.948739 13 H 4.126168 3.539487 4.720818 5.857365 6.662006 14 H 2.864101 2.933018 4.396123 5.245420 6.223849 15 H 3.437420 2.842823 4.238801 5.466066 6.353048 16 H 3.484754 2.157070 2.669946 4.038365 4.633976 17 H 2.806404 2.166970 2.816742 3.631996 4.367936 18 H 2.127665 1.100877 2.168284 3.351405 4.210274 19 C 3.692760 2.558194 1.537416 2.519865 2.745906 20 H 4.133497 2.773306 2.189248 3.484751 3.740389 21 H 3.646978 2.844409 2.184733 2.810068 3.154272 22 H 4.599653 3.525165 2.191326 2.745368 2.515087 23 H 3.341668 2.166635 1.099756 2.124586 2.428502 6 7 8 9 10 6 H 0.000000 7 H 1.770822 0.000000 8 H 3.888464 3.870520 0.000000 9 H 2.996584 2.369846 1.767060 0.000000 10 H 2.323272 2.880850 1.760969 1.770113 0.000000 11 C 4.302259 3.692374 2.811641 2.815990 3.512163 12 C 5.489564 4.981029 2.785214 3.460762 4.116769 13 H 6.402087 5.709563 3.820093 4.322816 5.165406 14 H 5.554912 5.007240 2.278980 3.075081 3.875605 15 H 5.761669 5.570347 2.984730 4.061802 4.278742 16 H 4.742255 4.197968 3.812303 3.803410 4.327661 17 H 4.370944 3.326201 3.193467 2.626985 3.805573 18 H 3.461781 3.825210 2.433456 3.063201 2.507779 19 C 2.794090 3.491124 4.495416 4.290539 3.652129 20 H 3.822129 4.351335 4.753708 4.823927 4.266683 21 H 2.639090 3.823453 4.374850 4.392505 3.320844 22 H 3.093718 3.761259 5.486144 5.055291 4.492430 23 H 3.061784 2.501619 4.218191 3.452840 3.790755 11 12 13 14 15 11 C 0.000000 12 C 1.532875 0.000000 13 H 2.178364 1.096154 0.000000 14 H 2.195047 1.095305 1.765246 0.000000 15 H 2.183116 1.097571 1.769750 1.769950 0.000000 16 H 1.099200 2.152275 2.453842 3.080381 2.543428 17 H 1.100606 2.165089 2.524140 2.518626 3.085160 18 H 2.137628 2.775712 3.753725 3.215709 2.569718 19 C 3.579700 4.814379 5.577590 5.399869 4.776855 20 H 3.459223 4.533992 5.194879 5.286352 4.344028 21 H 4.140595 5.192042 6.079230 5.647165 5.017243 22 H 4.433172 5.768634 6.454823 6.377357 5.795408 23 H 2.453252 3.977082 4.517532 4.547865 4.411553 16 17 18 19 20 16 H 0.000000 17 H 1.755497 0.000000 18 H 2.484534 3.049611 0.000000 19 C 3.376787 4.120056 2.466720 0.000000 20 H 3.003585 4.180656 2.410736 1.096870 0.000000 21 H 4.125763 4.763184 2.508373 1.098098 1.770845 22 H 4.115583 4.818641 3.554822 1.096930 1.772286 23 H 2.280305 2.479182 2.856976 2.134855 2.489447 21 22 23 21 H 0.000000 22 H 1.771770 0.000000 23 H 3.062091 2.482188 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475566 1.535105 -0.626912 2 6 0 -0.282339 0.044852 -0.300482 3 6 0 1.121679 -0.324073 0.308892 4 6 0 2.042148 0.864256 0.633402 5 1 0 2.952409 0.506420 1.129371 6 1 0 2.353800 1.401808 -0.270017 7 1 0 1.565313 1.586540 1.304777 8 1 0 -1.421075 1.697472 -1.154919 9 1 0 -0.494621 2.153081 0.279167 10 1 0 0.322291 1.915891 -1.273153 11 6 0 -1.408380 -0.489673 0.611875 12 6 0 -2.824879 -0.393803 0.033911 13 1 0 -3.550536 -0.875350 0.699561 14 1 0 -3.146667 0.644184 -0.102936 15 1 0 -2.888341 -0.892936 -0.941538 16 1 0 -1.193522 -1.543268 0.839946 17 1 0 -1.367771 0.041359 1.575041 18 1 0 -0.369261 -0.494591 -1.256189 19 6 0 1.855942 -1.328369 -0.594377 20 1 0 1.244669 -2.220385 -0.778159 21 1 0 2.089468 -0.880077 -1.569220 22 1 0 2.800952 -1.656854 -0.144587 23 1 0 0.931270 -0.833068 1.264995 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8314035 1.5050760 1.2873510 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1742296511 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49548/Gau-681692.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46000066. 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) = -276.389022391 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 137 NOA= 29 NOB= 29 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46009419. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.35D-15 1.39D-09 XBig12= 4.50D+01 1.50D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.35D-15 1.39D-09 XBig12= 1.50D+00 1.97D-01. 69 vectors produced by pass 2 Test12= 4.35D-15 1.39D-09 XBig12= 6.39D-03 1.12D-02. 69 vectors produced by pass 3 Test12= 4.35D-15 1.39D-09 XBig12= 8.25D-06 3.27D-04. 69 vectors produced by pass 4 Test12= 4.35D-15 1.39D-09 XBig12= 5.08D-09 6.38D-06. 17 vectors produced by pass 5 Test12= 4.35D-15 1.39D-09 XBig12= 2.07D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 4.35D-15 1.39D-09 XBig12= 7.55D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 365 with 72 vectors. Isotropic polarizability for W= 0.000000 74.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18176 -10.18025 -10.17501 -10.16960 -10.16831 Alpha occ. eigenvalues -- -10.16757 -10.16708 -0.81191 -0.75705 -0.70811 Alpha occ. eigenvalues -- -0.67626 -0.64101 -0.57712 -0.53971 -0.45754 Alpha occ. eigenvalues -- -0.45273 -0.43780 -0.41066 -0.40277 -0.38529 Alpha occ. eigenvalues -- -0.38258 -0.37283 -0.36389 -0.35469 -0.33280 Alpha occ. eigenvalues -- -0.32872 -0.30681 -0.30178 -0.29444 Alpha virt. eigenvalues -- 0.08063 0.11436 0.12165 0.12456 0.14066 Alpha virt. eigenvalues -- 0.14618 0.16142 0.16591 0.16764 0.17532 Alpha virt. eigenvalues -- 0.18097 0.18735 0.20001 0.20763 0.21842 Alpha virt. eigenvalues -- 0.22927 0.23123 0.24246 0.26376 0.26947 Alpha virt. eigenvalues -- 0.30550 0.32508 0.50185 0.51178 0.51983 Alpha virt. eigenvalues -- 0.52446 0.53928 0.56253 0.57764 0.61543 Alpha virt. eigenvalues -- 0.62010 0.62718 0.67601 0.68958 0.72249 Alpha virt. eigenvalues -- 0.73209 0.74461 0.79652 0.80499 0.84803 Alpha virt. eigenvalues -- 0.85709 0.86151 0.87970 0.88506 0.89189 Alpha virt. eigenvalues -- 0.89317 0.90348 0.90910 0.92204 0.93987 Alpha virt. eigenvalues -- 0.94790 0.95353 0.96010 0.97950 0.99095 Alpha virt. eigenvalues -- 0.99445 1.01765 1.03404 1.05207 1.07144 Alpha virt. eigenvalues -- 1.21937 1.29214 1.39612 1.42470 1.47400 Alpha virt. eigenvalues -- 1.57809 1.59394 1.60910 1.72234 1.73360 Alpha virt. eigenvalues -- 1.74188 1.79145 1.83529 1.87859 1.89485 Alpha virt. eigenvalues -- 1.92451 1.95762 1.98647 2.00750 2.02040 Alpha virt. eigenvalues -- 2.05937 2.07853 2.09703 2.14511 2.20615 Alpha virt. eigenvalues -- 2.22877 2.26148 2.29053 2.29947 2.32188 Alpha virt. eigenvalues -- 2.34175 2.36994 2.38295 2.47406 2.50897 Alpha virt. eigenvalues -- 2.52161 2.56410 2.65810 2.71733 2.77667 Alpha virt. eigenvalues -- 2.79724 4.10949 4.19863 4.25624 4.33086 Alpha virt. eigenvalues -- 4.40222 4.50965 4.68170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114655 0.376479 -0.039809 -0.012372 0.000402 0.000392 2 C 0.376479 4.903490 0.368210 -0.038524 0.004608 -0.005940 3 C -0.039809 0.368210 4.888063 0.378095 -0.028671 -0.031736 4 C -0.012372 -0.038524 0.378095 5.105350 0.368921 0.371711 5 H 0.000402 0.004608 -0.028671 0.368921 0.586307 -0.032640 6 H 0.000392 -0.005940 -0.031736 0.371711 -0.032640 0.582959 7 H 0.000502 -0.003845 -0.029337 0.371153 -0.031294 -0.032304 8 H 0.369887 -0.027952 0.004652 0.000390 -0.000008 -0.000046 9 H 0.371317 -0.032452 -0.005668 0.000771 -0.000040 0.000094 10 H 0.371084 -0.029035 -0.004815 0.000529 -0.000028 0.002503 11 C -0.050773 0.386713 -0.028218 0.001415 -0.000088 0.000040 12 C -0.003881 -0.040581 0.004255 -0.000128 0.000002 0.000005 13 H 0.000119 0.003980 -0.000104 0.000002 -0.000000 -0.000000 14 H 0.002303 -0.005071 0.000007 0.000005 0.000000 -0.000001 15 H -0.000772 -0.004105 -0.000006 -0.000001 -0.000000 0.000000 16 H 0.005745 -0.039128 -0.005588 0.000130 -0.000001 -0.000005 17 H -0.007746 -0.037395 -0.005673 0.000358 -0.000036 0.000005 18 H -0.049590 0.379163 -0.055555 0.003433 -0.000149 0.000387 19 C 0.002017 -0.033097 0.374254 -0.055045 -0.004253 -0.005765 20 H 0.000082 -0.004329 -0.030887 0.005317 -0.000051 -0.000024 21 H 0.000520 -0.006987 -0.033325 -0.005539 -0.000233 0.005128 22 H -0.000173 0.004776 -0.030534 -0.003636 0.004195 -0.000177 23 H 0.003554 -0.058252 0.383103 -0.047932 -0.004547 0.005835 7 8 9 10 11 12 1 C 0.000502 0.369887 0.371317 0.371084 -0.050773 -0.003881 2 C -0.003845 -0.027952 -0.032452 -0.029035 0.386713 -0.040581 3 C -0.029337 0.004652 -0.005668 -0.004815 -0.028218 0.004255 4 C 0.371153 0.000390 0.000771 0.000529 0.001415 -0.000128 5 H -0.031294 -0.000008 -0.000040 -0.000028 -0.000088 0.000002 6 H -0.032304 -0.000046 0.000094 0.002503 0.000040 0.000005 7 H 0.579456 -0.000019 0.002185 -0.000116 0.000261 -0.000022 8 H -0.000019 0.579172 -0.032740 -0.031533 -0.005676 0.002370 9 H 0.002185 -0.032740 0.583727 -0.032420 -0.005723 -0.000371 10 H -0.000116 -0.031533 -0.032420 0.579721 0.005060 0.000077 11 C 0.000261 -0.005676 -0.005723 0.005060 4.999480 0.364471 12 C -0.000022 0.002370 -0.000371 0.000077 0.364471 5.083998 13 H 0.000000 -0.000070 -0.000027 0.000000 -0.026842 0.370951 14 H -0.000000 0.002439 0.000375 -0.000103 -0.032132 0.377469 15 H 0.000000 0.000595 0.000106 -0.000031 -0.036500 0.376349 16 H 0.000006 -0.000039 -0.000002 -0.000175 0.373533 -0.040481 17 H 0.000286 -0.000052 0.005759 -0.000036 0.369030 -0.040154 18 H -0.000056 -0.004484 0.005947 -0.002662 -0.049034 -0.005157 19 C 0.005265 -0.000130 0.000022 0.000378 0.000594 -0.000175 20 H -0.000188 -0.000000 -0.000003 0.000003 0.000557 -0.000090 21 H -0.000039 -0.000043 0.000000 0.000301 0.000128 0.000011 22 H -0.000034 0.000003 0.000007 -0.000033 -0.000176 0.000003 23 H -0.002796 -0.000151 0.000379 -0.000038 -0.007305 0.000529 13 14 15 16 17 18 1 C 0.000119 0.002303 -0.000772 0.005745 -0.007746 -0.049590 2 C 0.003980 -0.005071 -0.004105 -0.039128 -0.037395 0.379163 3 C -0.000104 0.000007 -0.000006 -0.005588 -0.005673 -0.055555 4 C 0.000002 0.000005 -0.000001 0.000130 0.000358 0.003433 5 H -0.000000 0.000000 -0.000000 -0.000001 -0.000036 -0.000149 6 H -0.000000 -0.000001 0.000000 -0.000005 0.000005 0.000387 7 H 0.000000 -0.000000 0.000000 0.000006 0.000286 -0.000056 8 H -0.000070 0.002439 0.000595 -0.000039 -0.000052 -0.004484 9 H -0.000027 0.000375 0.000106 -0.000002 0.005759 0.005947 10 H 0.000000 -0.000103 -0.000031 -0.000175 -0.000036 -0.002662 11 C -0.026842 -0.032132 -0.036500 0.373533 0.369030 -0.049034 12 C 0.370951 0.377469 0.376349 -0.040481 -0.040154 -0.005157 13 H 0.579291 -0.031447 -0.031302 -0.003886 -0.001990 -0.000015 14 H -0.031447 0.572624 -0.032863 0.005112 -0.004720 -0.000227 15 H -0.031302 -0.032863 0.580298 -0.003769 0.005345 0.006087 16 H -0.003886 0.005112 -0.003769 0.616194 -0.039298 -0.003951 17 H -0.001990 -0.004720 0.005345 -0.039298 0.618342 0.006666 18 H -0.000015 -0.000227 0.006087 -0.003951 0.006666 0.646960 19 C 0.000003 -0.000003 0.000006 0.000693 0.000101 -0.008288 20 H 0.000001 0.000001 -0.000000 0.001092 -0.000007 0.002776 21 H -0.000000 0.000000 -0.000002 -0.000001 -0.000006 0.002755 22 H -0.000000 0.000000 0.000000 -0.000098 0.000012 0.000448 23 H -0.000021 0.000003 0.000023 0.003767 0.003175 0.005207 19 20 21 22 23 1 C 0.002017 0.000082 0.000520 -0.000173 0.003554 2 C -0.033097 -0.004329 -0.006987 0.004776 -0.058252 3 C 0.374254 -0.030887 -0.033325 -0.030534 0.383103 4 C -0.055045 0.005317 -0.005539 -0.003636 -0.047932 5 H -0.004253 -0.000051 -0.000233 0.004195 -0.004547 6 H -0.005765 -0.000024 0.005128 -0.000177 0.005835 7 H 0.005265 -0.000188 -0.000039 -0.000034 -0.002796 8 H -0.000130 -0.000000 -0.000043 0.000003 -0.000151 9 H 0.000022 -0.000003 0.000000 0.000007 0.000379 10 H 0.000378 0.000003 0.000301 -0.000033 -0.000038 11 C 0.000594 0.000557 0.000128 -0.000176 -0.007305 12 C -0.000175 -0.000090 0.000011 0.000003 0.000529 13 H 0.000003 0.000001 -0.000000 -0.000000 -0.000021 14 H -0.000003 0.000001 0.000000 0.000000 0.000003 15 H 0.000006 -0.000000 -0.000002 0.000000 0.000023 16 H 0.000693 0.001092 -0.000001 -0.000098 0.003767 17 H 0.000101 -0.000007 -0.000006 0.000012 0.003175 18 H -0.008288 0.002776 0.002755 0.000448 0.005207 19 C 5.111326 0.369870 0.371458 0.367920 -0.047290 20 H 0.369870 0.582880 -0.032189 -0.031215 -0.003493 21 H 0.371458 -0.032189 0.585398 -0.032412 0.005896 22 H 0.367920 -0.031215 -0.032412 0.587823 -0.003565 23 H -0.047290 -0.003493 0.005896 -0.003565 0.639283 Mulliken charges: 1 1 C -0.453942 2 C -0.060727 3 C -0.070713 4 C -0.444399 5 H 0.137605 6 H 0.139578 7 H 0.140936 8 H 0.143435 9 H 0.138756 10 H 0.141369 11 C -0.258815 12 C -0.449449 13 H 0.141358 14 H 0.146228 15 H 0.140542 16 H 0.130149 17 H 0.128034 18 H 0.119341 19 C -0.449860 20 H 0.139895 21 H 0.139181 22 H 0.136866 23 H 0.124636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030384 2 C 0.058614 3 C 0.053922 4 C -0.026281 11 C -0.000632 12 C -0.021322 19 C -0.033917 APT charges: 1 1 C 0.044005 2 C 0.105152 3 C 0.126035 4 C 0.055939 5 H -0.035190 6 H -0.022940 7 H -0.024879 8 H -0.024386 9 H -0.022192 10 H -0.022858 11 C 0.130738 12 C 0.076901 13 H -0.040804 14 H -0.023330 15 H -0.028982 16 H -0.060598 17 H -0.057486 18 H -0.077258 19 C 0.079386 20 H -0.031790 21 H -0.028887 22 H -0.039727 23 H -0.076848 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025431 2 C 0.027894 3 C 0.049187 4 C -0.027070 11 C 0.012653 12 C -0.016215 19 C -0.021018 Electronic spatial extent (au): = 1078.8569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0320 Y= -0.0418 Z= 0.0413 Tot= 0.0669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7043 YY= -48.4172 ZZ= -47.9304 XY= 0.0181 XZ= -0.0179 YZ= -0.0945 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= -0.0666 ZZ= 0.4202 XY= 0.0181 XZ= -0.0179 YZ= -0.0945 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0796 YYY= -1.1728 ZZZ= -0.1709 XYY= -1.3666 XXY= -0.2072 XXZ= 0.8677 XZZ= -0.0893 YZZ= 0.6148 YYZ= 0.7026 XYZ= -1.1810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.4550 YYYY= -359.4581 ZZZZ= -181.4408 XXXY= -3.5366 XXXZ= 0.3560 YYYX= 1.5349 YYYZ= 0.9156 ZZZX= -0.5568 ZZZY= 0.2635 XXYY= -220.5625 XXZZ= -188.3249 YYZZ= -88.8311 XXYZ= -5.5719 YYXZ= -0.1430 ZZXY= 1.8233 N-N= 3.311742296511D+02 E-N=-1.300059363021D+03 KE= 2.735357210709D+02 Exact polarizability: 83.976 0.056 72.590 0.560 -0.115 67.792 Approx polarizability: 100.640 -0.069 98.557 0.299 -0.143 99.532 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -83.5975 -3.7049 -0.0006 -0.0003 0.0007 3.8933 Low frequencies --- 5.1731 102.4167 209.9994 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1503864 0.9661988 1.0394443 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -83.5957 102.4166 209.9994 Red. masses -- 2.6071 1.8383 1.6980 Frc consts -- 0.0107 0.0114 0.0441 IR Inten -- 0.0029 0.0008 0.0196 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.16 -0.05 -0.05 -0.01 0.01 0.08 -0.03 2 6 -0.01 -0.07 -0.01 0.01 -0.05 -0.05 0.01 0.05 -0.12 3 6 -0.00 -0.06 -0.02 0.01 0.00 -0.00 -0.03 0.01 -0.05 4 6 -0.10 -0.04 0.17 -0.04 0.04 -0.01 -0.02 -0.03 0.06 5 1 -0.09 -0.03 0.16 -0.05 0.08 0.04 -0.10 -0.07 0.18 6 1 -0.10 0.10 0.25 -0.02 0.01 -0.02 0.11 -0.04 0.10 7 1 -0.18 -0.15 0.24 -0.09 0.05 -0.06 -0.08 -0.01 0.00 8 1 0.04 -0.11 -0.16 -0.01 -0.09 -0.09 0.04 0.10 -0.09 9 1 0.10 0.00 -0.22 -0.17 -0.08 0.00 -0.08 0.01 0.02 10 1 0.05 -0.20 -0.22 -0.02 0.02 0.07 0.05 0.14 0.07 11 6 -0.01 0.07 0.07 0.02 -0.12 -0.08 0.06 -0.01 -0.09 12 6 -0.02 0.07 0.08 -0.02 0.17 0.08 -0.02 -0.06 0.12 13 1 -0.03 0.15 0.13 0.01 0.01 -0.01 0.06 0.21 0.41 14 1 0.01 0.07 -0.01 0.05 0.24 0.45 0.04 -0.08 -0.15 15 1 -0.04 -0.01 0.12 -0.15 0.49 -0.08 -0.25 -0.37 0.29 16 1 -0.05 0.08 0.17 -0.06 -0.19 -0.31 0.11 -0.00 -0.12 17 1 0.02 0.16 0.02 0.16 -0.32 0.03 0.14 -0.03 -0.08 18 1 -0.06 -0.17 0.06 0.06 -0.03 -0.06 0.03 0.10 -0.14 19 6 0.09 0.11 -0.13 0.07 -0.00 0.05 0.01 -0.04 0.04 20 1 0.18 0.08 -0.23 0.10 -0.02 0.05 -0.07 0.05 -0.11 21 1 0.06 0.24 -0.08 0.10 -0.02 0.05 0.25 -0.03 0.10 22 1 0.12 0.15 -0.16 0.05 0.03 0.11 -0.12 -0.17 0.21 23 1 0.01 -0.21 -0.10 -0.01 0.02 0.01 -0.12 0.02 -0.06 4 5 6 A A A Frequencies -- 223.3447 247.4692 272.6215 Red. masses -- 1.2159 1.2526 1.1442 Frc consts -- 0.0357 0.0452 0.0501 IR Inten -- 0.0324 0.0001 0.0052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.07 -0.01 0.02 -0.06 -0.07 -0.02 -0.00 2 6 -0.00 -0.04 0.02 0.01 0.03 0.00 -0.00 -0.01 0.03 3 6 0.02 -0.02 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.00 4 6 -0.00 0.01 -0.04 0.03 -0.03 0.05 0.02 -0.01 -0.02 5 1 -0.08 0.06 0.13 -0.15 -0.05 0.38 0.04 -0.01 -0.06 6 1 0.13 -0.14 -0.08 0.35 -0.23 0.04 -0.02 -0.01 -0.04 7 1 -0.07 0.13 -0.22 -0.08 0.15 -0.21 0.05 -0.01 -0.00 8 1 0.12 -0.06 -0.19 0.11 -0.07 -0.31 0.02 -0.12 -0.19 9 1 -0.33 -0.11 0.11 -0.29 0.03 -0.08 -0.32 -0.03 0.00 10 1 0.13 0.08 0.33 0.13 0.06 0.14 0.02 0.07 0.16 11 6 -0.03 -0.01 0.01 0.03 0.02 0.02 -0.00 0.03 0.05 12 6 -0.01 0.05 -0.03 0.03 -0.04 0.02 0.03 0.01 -0.02 13 1 -0.10 0.39 0.11 0.08 -0.28 -0.09 -0.00 -0.04 -0.10 14 1 0.18 0.07 -0.36 -0.10 -0.05 0.24 0.01 0.01 0.01 15 1 -0.08 -0.24 0.12 0.11 0.16 -0.09 0.11 0.07 -0.06 16 1 -0.08 -0.01 0.05 0.08 0.02 0.01 -0.01 0.04 0.11 17 1 -0.03 0.02 -0.00 0.02 0.02 0.02 -0.02 0.09 0.02 18 1 0.00 -0.03 0.02 0.01 0.01 0.02 -0.02 -0.03 0.04 19 6 0.04 0.02 -0.02 -0.07 0.01 -0.03 0.02 0.00 -0.01 20 1 0.13 -0.06 0.07 -0.06 -0.02 0.09 -0.16 0.21 -0.42 21 1 -0.11 0.01 -0.07 -0.23 -0.02 -0.08 0.45 0.17 0.17 22 1 0.13 0.16 -0.11 0.00 0.06 -0.15 -0.22 -0.36 0.22 23 1 0.05 -0.02 0.01 -0.03 0.00 -0.00 0.02 -0.01 -0.00 7 8 9 A A A Frequencies -- 289.1179 313.2255 331.1428 Red. masses -- 1.3683 1.8404 1.9442 Frc consts -- 0.0674 0.1064 0.1256 IR Inten -- 0.0512 0.0225 0.0256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 0.04 -0.04 -0.06 -0.04 0.02 -0.03 2 6 0.03 0.01 0.01 -0.01 -0.01 0.06 -0.02 0.02 -0.02 3 6 0.02 0.03 0.03 0.00 0.06 0.09 0.01 0.01 0.01 4 6 0.02 0.02 0.06 0.12 0.01 0.01 0.16 -0.08 -0.00 5 1 0.19 -0.03 -0.29 0.05 -0.07 0.09 0.23 -0.26 -0.27 6 1 -0.28 0.30 0.12 0.25 -0.16 -0.05 0.01 0.02 0.01 7 1 0.13 -0.21 0.38 0.21 0.17 -0.11 0.39 -0.13 0.22 8 1 0.06 -0.12 -0.26 -0.01 -0.01 0.04 0.04 -0.04 -0.20 9 1 -0.29 0.01 -0.07 0.24 0.09 -0.14 -0.25 -0.02 -0.01 10 1 0.05 0.05 0.11 -0.00 -0.22 -0.22 0.06 0.09 0.14 11 6 0.05 -0.04 -0.01 -0.04 -0.12 -0.03 -0.09 0.04 -0.04 12 6 0.06 0.02 -0.01 -0.05 -0.00 -0.00 -0.15 -0.04 0.03 13 1 0.02 0.16 0.04 -0.10 0.20 0.09 -0.04 -0.16 0.06 14 1 0.16 0.04 -0.12 0.09 0.03 -0.12 -0.26 -0.06 0.13 15 1 0.02 -0.08 0.04 -0.17 -0.12 0.07 -0.18 0.02 0.00 16 1 0.05 -0.06 -0.08 -0.06 -0.16 -0.20 -0.08 0.05 0.01 17 1 0.06 -0.10 0.02 -0.05 -0.28 0.06 -0.10 0.08 -0.06 18 1 0.07 -0.00 0.02 0.06 -0.03 0.07 0.02 0.00 -0.01 19 6 -0.11 -0.02 -0.01 -0.08 0.11 -0.02 0.11 0.05 0.04 20 1 -0.17 -0.01 0.13 -0.19 0.23 -0.21 0.26 -0.07 0.11 21 1 -0.25 -0.08 -0.08 0.01 0.27 0.08 0.01 0.03 0.01 22 1 -0.05 -0.03 -0.14 -0.14 -0.10 -0.05 0.18 0.25 0.03 23 1 0.02 0.03 0.03 0.03 0.06 0.09 -0.01 0.01 0.01 10 11 12 A A A Frequencies -- 341.8201 443.2282 480.3091 Red. masses -- 1.8919 2.3840 2.3509 Frc consts -- 0.1302 0.2759 0.3195 IR Inten -- 0.0333 0.2757 0.1273 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.01 -0.00 -0.09 0.05 -0.01 0.12 -0.06 2 6 -0.01 -0.01 0.02 0.08 -0.06 -0.03 -0.06 0.10 0.13 3 6 -0.02 -0.01 0.03 0.15 0.04 -0.02 0.08 0.00 -0.11 4 6 -0.09 0.06 -0.07 0.07 0.15 0.08 0.02 0.04 0.03 5 1 0.02 0.15 -0.20 0.03 0.23 0.22 -0.02 0.09 0.13 6 1 -0.25 0.11 -0.10 0.14 0.23 0.16 0.08 0.16 0.12 7 1 -0.07 0.01 0.01 -0.12 0.06 0.04 -0.15 -0.07 0.03 8 1 0.43 0.13 -0.32 -0.06 -0.12 0.14 0.05 0.05 -0.18 9 1 -0.03 -0.02 0.03 0.00 -0.18 0.11 -0.04 0.33 -0.21 10 1 0.49 -0.05 0.31 -0.07 0.03 0.04 0.07 -0.08 -0.09 11 6 -0.04 -0.02 -0.01 -0.05 0.06 -0.07 -0.08 -0.09 0.10 12 6 -0.06 -0.06 0.04 -0.14 0.00 0.00 -0.05 -0.01 -0.02 13 1 -0.00 -0.18 0.02 -0.00 -0.08 0.09 -0.17 0.07 -0.08 14 1 -0.13 -0.06 0.16 -0.26 -0.03 0.07 0.05 0.01 -0.09 15 1 -0.07 0.04 -0.01 -0.23 0.01 0.00 0.02 -0.04 -0.01 16 1 -0.01 -0.02 -0.04 -0.12 0.09 0.12 -0.05 -0.14 -0.17 17 1 -0.04 -0.06 0.01 -0.08 0.21 -0.15 -0.16 -0.33 0.23 18 1 0.00 0.00 0.01 0.13 -0.07 -0.03 -0.15 0.11 0.13 19 6 -0.03 0.02 -0.01 -0.03 -0.09 -0.07 0.09 -0.13 -0.05 20 1 -0.06 0.06 -0.10 -0.28 0.06 0.02 0.06 -0.13 0.07 21 1 0.02 0.09 0.03 -0.03 -0.18 -0.11 0.20 -0.31 -0.11 22 1 -0.06 -0.05 -0.01 -0.08 -0.33 -0.15 0.04 -0.11 0.08 23 1 0.02 0.00 0.04 0.18 0.04 -0.01 0.14 -0.03 -0.11 13 14 15 A A A Frequencies -- 499.8194 759.6064 800.2074 Red. masses -- 2.2182 1.9264 1.3211 Frc consts -- 0.3265 0.6549 0.4984 IR Inten -- 0.4208 2.1061 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.04 -0.04 0.13 -0.06 0.01 0.01 0.02 2 6 0.12 0.08 0.09 -0.08 -0.05 -0.12 0.06 0.02 0.07 3 6 0.06 -0.14 0.16 0.04 -0.06 0.10 -0.00 0.03 -0.05 4 6 -0.07 -0.04 -0.04 0.05 0.05 0.04 -0.04 -0.05 -0.03 5 1 0.06 0.27 -0.05 0.13 0.20 -0.00 -0.09 -0.12 0.01 6 1 -0.28 -0.19 -0.20 -0.08 -0.04 -0.06 0.04 0.02 0.04 7 1 -0.17 0.02 -0.18 0.04 0.10 -0.03 -0.07 -0.10 0.01 8 1 -0.12 -0.23 0.00 -0.01 0.39 -0.03 0.02 -0.16 -0.04 9 1 -0.14 0.23 -0.14 0.08 -0.02 0.05 -0.03 0.19 -0.10 10 1 -0.19 0.15 -0.17 0.04 0.13 0.03 -0.02 -0.09 -0.06 11 6 0.01 0.05 -0.08 -0.03 -0.10 0.05 0.01 -0.08 -0.03 12 6 -0.04 -0.01 0.00 0.00 -0.03 0.02 -0.01 -0.03 -0.02 13 1 0.08 -0.02 0.13 -0.21 0.12 -0.11 -0.02 0.14 0.09 14 1 -0.14 -0.04 0.01 0.32 0.09 0.11 0.27 0.09 0.23 15 1 -0.15 -0.07 0.04 -0.04 0.15 -0.07 -0.37 0.16 -0.09 16 1 0.01 0.03 -0.16 0.06 -0.00 0.41 0.12 0.05 0.44 17 1 -0.04 -0.06 -0.02 -0.04 0.26 -0.15 -0.24 0.32 -0.24 18 1 0.20 0.12 0.06 0.00 -0.05 -0.13 0.13 0.13 -0.00 19 6 0.02 -0.03 -0.03 0.03 -0.05 -0.01 -0.02 0.04 0.01 20 1 0.04 -0.02 -0.15 -0.00 -0.00 -0.11 -0.02 0.02 0.07 21 1 -0.11 0.18 0.03 -0.12 0.13 0.04 0.05 -0.06 -0.02 22 1 0.09 -0.07 -0.20 0.10 -0.13 -0.22 -0.06 0.07 0.12 23 1 0.06 -0.18 0.14 -0.05 -0.02 0.10 0.06 0.02 -0.04 16 17 18 A A A Frequencies -- 853.3726 933.1148 934.0101 Red. masses -- 2.2808 1.3386 1.5995 Frc consts -- 0.9786 0.6867 0.8221 IR Inten -- 0.2269 0.6003 0.4753 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.05 0.03 -0.01 -0.00 -0.05 0.02 -0.02 2 6 0.17 -0.02 -0.09 0.04 0.02 -0.00 -0.08 -0.03 0.01 3 6 0.07 0.02 -0.05 -0.07 0.04 0.03 0.13 0.01 -0.00 4 6 -0.05 -0.09 -0.04 -0.04 0.04 0.08 -0.03 -0.09 0.01 5 1 -0.07 -0.07 0.02 0.05 -0.08 -0.19 0.06 0.10 -0.03 6 1 -0.03 -0.01 0.01 -0.14 -0.35 -0.20 -0.18 -0.19 -0.10 7 1 -0.16 -0.18 -0.02 0.40 0.42 -0.01 -0.09 -0.04 -0.09 8 1 -0.08 -0.11 0.13 -0.02 -0.14 0.04 0.02 0.34 -0.05 9 1 -0.08 -0.15 0.09 -0.04 -0.05 0.02 0.10 -0.05 0.04 10 1 -0.14 0.48 -0.05 -0.05 0.12 -0.03 0.10 -0.12 0.09 11 6 -0.02 -0.05 0.14 0.00 -0.01 0.02 -0.01 0.02 -0.04 12 6 -0.12 -0.00 0.01 -0.02 -0.01 0.00 0.04 0.01 -0.01 13 1 -0.39 0.01 -0.27 -0.10 0.04 -0.05 0.20 -0.04 0.12 14 1 -0.03 0.00 -0.16 0.07 0.02 0.00 -0.06 -0.02 0.04 15 1 0.21 0.00 -0.01 0.00 0.03 -0.02 -0.07 -0.03 0.02 16 1 -0.06 -0.08 0.04 0.06 0.00 0.02 -0.07 0.00 -0.04 17 1 0.13 -0.11 0.17 -0.00 0.00 0.01 -0.07 -0.01 -0.02 18 1 0.14 -0.10 -0.04 0.06 0.00 0.01 -0.07 -0.12 0.06 19 6 -0.04 0.09 0.06 0.05 -0.01 -0.08 0.02 0.11 0.03 20 1 -0.17 0.16 0.16 -0.08 0.02 0.17 -0.33 0.27 0.40 21 1 -0.06 0.01 0.02 0.15 -0.33 -0.20 0.03 -0.27 -0.14 22 1 -0.06 0.00 0.04 -0.05 -0.10 0.07 -0.09 -0.16 0.06 23 1 0.05 0.03 -0.05 -0.11 -0.27 -0.15 0.18 -0.24 -0.12 19 20 21 A A A Frequencies -- 971.5676 977.3097 1002.3993 Red. masses -- 1.4336 1.2525 1.7945 Frc consts -- 0.7973 0.7049 1.0623 IR Inten -- 0.8721 1.9386 1.3206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.04 0.03 0.01 -0.07 -0.00 -0.13 -0.00 2 6 -0.02 0.03 -0.04 0.02 -0.00 0.03 -0.06 0.15 -0.02 3 6 0.01 -0.08 -0.04 -0.02 -0.04 -0.02 0.04 0.04 0.02 4 6 0.10 0.01 0.04 0.05 0.02 0.01 -0.01 -0.06 -0.00 5 1 0.27 0.46 0.06 0.09 0.18 0.05 0.03 0.08 0.01 6 1 -0.20 -0.02 -0.08 -0.04 0.05 -0.00 -0.10 -0.04 -0.03 7 1 -0.16 0.00 -0.13 -0.07 -0.01 -0.04 -0.11 -0.08 -0.05 8 1 0.04 -0.13 -0.06 -0.08 0.06 0.15 0.00 0.01 0.04 9 1 -0.01 0.14 -0.08 -0.02 -0.33 0.17 0.05 -0.28 0.10 10 1 0.02 -0.21 -0.03 -0.07 0.41 0.04 0.04 -0.10 0.08 11 6 0.02 -0.01 0.00 -0.04 0.02 0.01 0.06 0.06 0.02 12 6 -0.04 -0.00 0.02 0.05 -0.02 -0.03 -0.07 -0.06 -0.01 13 1 -0.18 0.01 -0.13 0.16 0.06 0.16 -0.31 0.18 -0.11 14 1 0.02 0.00 -0.08 0.12 0.02 0.16 0.31 0.07 0.08 15 1 0.13 0.02 -0.00 -0.25 0.04 -0.04 -0.16 0.16 -0.12 16 1 0.05 0.01 0.04 0.07 0.02 -0.09 0.51 0.11 -0.20 17 1 0.19 0.07 -0.05 -0.33 -0.11 0.10 -0.07 -0.08 0.10 18 1 -0.00 0.20 -0.14 -0.11 -0.27 0.19 -0.14 0.00 0.07 19 6 -0.08 0.05 0.01 -0.06 0.01 -0.01 0.05 -0.02 0.02 20 1 0.11 -0.09 0.06 0.14 -0.12 -0.05 -0.07 0.07 -0.01 21 1 0.12 -0.06 0.01 0.10 -0.01 0.02 -0.09 0.06 0.02 22 1 -0.15 0.27 0.30 -0.10 0.21 0.21 0.10 -0.14 -0.18 23 1 -0.05 -0.26 -0.15 0.01 -0.10 -0.05 -0.10 0.12 0.03 22 23 24 A A A Frequencies -- 1043.7089 1076.8051 1093.4329 Red. masses -- 2.0671 1.7647 1.5779 Frc consts -- 1.3267 1.2056 1.1115 IR Inten -- 4.6450 2.2157 1.0298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.04 -0.04 -0.04 -0.04 0.02 0.04 0.00 2 6 0.03 -0.05 0.08 0.04 0.06 0.03 -0.07 -0.06 0.03 3 6 -0.02 0.02 0.03 0.01 0.09 0.07 0.02 -0.11 0.04 4 6 -0.02 0.01 -0.00 -0.02 -0.06 -0.02 -0.01 0.07 -0.05 5 1 -0.05 -0.08 -0.01 -0.03 0.02 0.05 -0.18 -0.26 0.02 6 1 0.04 -0.00 0.01 -0.04 0.02 0.02 0.28 0.17 0.12 7 1 0.04 0.02 0.03 -0.14 -0.14 -0.02 0.11 -0.02 0.13 8 1 0.00 0.48 -0.05 -0.01 0.27 0.01 -0.03 -0.13 0.04 9 1 0.17 -0.10 0.06 0.13 -0.22 0.09 -0.09 0.07 -0.02 10 1 0.14 -0.12 0.14 0.08 -0.06 0.10 -0.08 0.13 -0.07 11 6 0.20 -0.01 0.03 -0.11 -0.00 -0.08 0.01 0.07 -0.09 12 6 -0.14 0.03 -0.08 0.05 -0.01 0.11 -0.02 -0.05 0.05 13 1 -0.07 -0.02 -0.03 -0.17 -0.02 -0.14 -0.29 0.08 -0.15 14 1 -0.26 -0.01 -0.10 0.17 0.00 -0.07 0.28 0.03 -0.02 15 1 -0.20 -0.02 -0.06 0.39 0.02 0.07 0.15 0.11 -0.04 16 1 0.19 -0.01 0.07 -0.13 0.01 0.01 0.25 0.10 -0.18 17 1 0.32 0.03 0.01 -0.00 0.08 -0.13 0.15 0.02 -0.07 18 1 0.13 -0.23 0.18 0.48 -0.00 0.03 -0.10 -0.07 0.04 19 6 -0.04 -0.02 -0.05 -0.02 -0.03 -0.09 -0.01 0.05 -0.00 20 1 0.17 -0.17 -0.07 0.16 -0.16 -0.03 -0.05 0.04 0.14 21 1 0.15 -0.05 -0.02 0.21 -0.14 -0.08 0.07 -0.11 -0.05 22 1 -0.08 0.18 0.19 -0.07 0.15 0.17 -0.09 0.01 0.13 23 1 0.14 -0.01 0.05 0.10 0.11 0.10 0.38 -0.20 0.08 25 26 27 A A A Frequencies -- 1165.3587 1195.9904 1205.9229 Red. masses -- 1.9401 2.1370 2.0801 Frc consts -- 1.5524 1.8010 1.7822 IR Inten -- 9.1213 0.3422 1.5397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 -0.01 0.01 -0.08 -0.04 0.02 -0.02 -0.08 2 6 0.15 0.04 -0.01 -0.04 0.17 -0.09 -0.04 0.08 0.16 3 6 0.05 -0.12 -0.10 0.02 -0.10 0.11 -0.07 -0.06 -0.10 4 6 -0.05 0.08 0.01 -0.02 0.05 -0.07 0.03 0.03 0.00 5 1 -0.09 -0.21 -0.12 -0.16 -0.18 0.05 0.05 0.09 0.01 6 1 0.15 -0.05 -0.01 0.26 0.19 0.11 0.02 0.07 0.02 7 1 0.27 0.21 0.09 0.06 -0.08 0.13 0.00 0.03 -0.02 8 1 0.04 0.37 -0.13 -0.03 -0.04 0.05 -0.08 0.07 0.14 9 1 0.21 -0.05 0.02 0.02 -0.27 0.09 0.00 -0.33 0.13 10 1 0.16 -0.31 0.15 0.02 0.02 0.03 0.01 0.24 0.07 11 6 -0.05 0.04 0.01 0.00 -0.09 0.09 0.03 -0.09 -0.10 12 6 0.01 -0.04 0.03 0.01 0.06 -0.05 -0.02 0.06 0.05 13 1 -0.08 0.05 -0.02 0.23 -0.07 0.10 -0.04 -0.12 -0.11 14 1 0.16 0.01 0.05 -0.29 -0.03 -0.00 -0.16 -0.02 -0.19 15 1 0.02 0.05 -0.02 -0.11 -0.12 0.05 0.28 -0.07 0.09 16 1 -0.10 0.01 -0.09 -0.03 -0.07 0.20 0.06 -0.01 0.23 17 1 -0.23 -0.10 0.10 -0.08 0.03 0.03 0.10 0.22 -0.27 18 1 0.11 0.09 -0.03 0.06 0.39 -0.22 0.03 0.02 0.18 19 6 -0.04 0.00 0.07 -0.00 0.04 -0.04 0.05 0.01 0.07 20 1 -0.01 0.01 -0.07 -0.01 0.00 0.14 -0.16 0.16 0.01 21 1 -0.14 0.22 0.15 0.11 -0.15 -0.09 -0.22 0.11 0.05 22 1 0.02 0.07 -0.02 -0.09 0.01 0.13 0.10 -0.17 -0.18 23 1 -0.06 -0.24 -0.19 0.20 -0.18 0.11 -0.12 -0.16 -0.17 28 29 30 A A A Frequencies -- 1217.1918 1303.9962 1339.0725 Red. masses -- 1.9733 1.2754 1.1691 Frc consts -- 1.7225 1.2777 1.2351 IR Inten -- 0.6536 4.2261 2.2691 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 0.02 -0.01 -0.03 0.00 0.01 0.04 2 6 -0.10 0.03 0.01 -0.06 -0.00 0.04 -0.03 -0.02 -0.05 3 6 0.20 0.05 -0.05 -0.02 0.02 -0.04 -0.04 0.04 -0.02 4 6 -0.09 -0.01 0.07 0.00 -0.01 0.01 0.01 -0.00 -0.00 5 1 -0.02 -0.18 -0.18 0.02 0.02 -0.01 0.00 0.01 0.02 6 1 -0.09 -0.35 -0.13 -0.01 0.00 0.00 -0.01 0.03 0.01 7 1 0.20 0.22 0.02 -0.00 0.02 -0.02 -0.02 -0.00 -0.02 8 1 -0.02 -0.12 0.07 -0.04 0.01 0.07 0.03 -0.04 -0.04 9 1 -0.09 -0.07 0.02 -0.03 -0.09 0.03 -0.02 0.10 -0.03 10 1 -0.06 0.15 -0.05 -0.01 0.10 0.00 -0.03 -0.06 -0.05 11 6 0.00 -0.04 -0.03 -0.04 0.05 0.05 -0.03 -0.02 0.03 12 6 0.00 0.03 0.01 0.02 -0.06 -0.06 0.00 0.05 -0.00 13 1 0.03 -0.06 -0.02 0.06 0.11 0.11 0.08 -0.06 0.01 14 1 -0.09 -0.01 -0.07 0.14 0.01 0.18 -0.14 0.00 -0.04 15 1 0.09 -0.05 0.04 -0.21 0.05 -0.09 0.07 -0.08 0.06 16 1 0.06 -0.00 0.08 -0.24 -0.02 -0.07 0.55 0.09 -0.06 17 1 0.01 0.09 -0.10 0.60 0.01 0.04 -0.27 -0.04 0.05 18 1 -0.20 0.09 -0.02 0.46 0.22 -0.13 0.50 -0.20 0.01 19 6 -0.09 -0.05 0.03 0.00 -0.02 0.03 -0.00 -0.02 0.04 20 1 0.21 -0.20 -0.22 -0.01 0.01 -0.07 0.02 -0.01 -0.09 21 1 0.04 0.25 0.19 -0.06 0.08 0.06 -0.06 0.05 0.05 22 1 0.01 0.27 0.06 0.06 -0.01 -0.08 0.06 -0.03 -0.09 23 1 0.35 0.09 0.01 0.20 -0.18 -0.10 0.27 -0.33 -0.15 31 32 33 A A A Frequencies -- 1369.7517 1383.7618 1401.3711 Red. masses -- 1.2917 1.3092 1.3072 Frc consts -- 1.4279 1.4770 1.5125 IR Inten -- 4.6942 0.8240 0.5511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.01 0.01 -0.03 -0.01 -0.04 -0.03 2 6 0.01 -0.06 0.03 0.01 -0.05 0.00 0.04 -0.08 0.05 3 6 -0.03 -0.08 -0.06 -0.08 0.05 0.01 0.03 0.07 0.05 4 6 -0.00 -0.01 0.05 0.02 -0.02 0.01 0.03 0.03 -0.03 5 1 0.10 0.07 -0.06 0.02 0.03 0.03 -0.10 -0.18 0.05 6 1 -0.06 -0.09 -0.02 -0.11 0.01 -0.01 -0.07 -0.02 -0.08 7 1 0.05 0.12 -0.05 -0.07 -0.00 -0.06 -0.16 -0.16 0.02 8 1 -0.02 0.10 0.01 -0.03 -0.01 0.02 0.02 0.26 0.00 9 1 0.03 -0.04 -0.00 0.02 -0.14 0.06 0.02 0.07 -0.09 10 1 0.01 0.06 0.04 0.04 -0.02 0.02 -0.06 0.23 0.05 11 6 -0.05 0.01 0.02 0.10 0.04 -0.02 -0.05 -0.00 0.00 12 6 -0.00 0.02 -0.01 -0.01 -0.02 0.04 -0.02 0.02 -0.01 13 1 0.07 -0.02 0.04 -0.14 0.02 -0.08 0.11 -0.05 0.07 14 1 -0.03 0.02 0.02 0.00 -0.02 -0.09 0.04 0.04 0.03 15 1 0.04 -0.05 0.02 0.00 0.08 -0.02 0.09 -0.06 0.02 16 1 0.41 0.08 -0.07 -0.30 -0.03 0.04 0.36 0.07 -0.05 17 1 -0.02 -0.04 0.04 -0.45 -0.13 0.10 0.09 0.01 -0.01 18 1 0.14 0.34 -0.21 -0.14 0.41 -0.25 -0.31 0.44 -0.22 19 6 0.02 0.03 -0.02 0.01 -0.02 0.02 -0.01 -0.01 0.00 20 1 -0.07 0.07 0.09 -0.01 0.01 -0.08 0.05 -0.04 -0.04 21 1 -0.03 -0.05 -0.07 -0.05 0.00 0.01 0.05 -0.01 0.01 22 1 -0.06 -0.02 0.09 0.05 -0.03 -0.07 0.03 0.02 -0.04 23 1 0.18 0.59 0.34 0.51 -0.16 0.01 -0.27 -0.29 -0.20 34 35 36 A A A Frequencies -- 1405.0876 1429.1173 1440.1975 Red. masses -- 1.3985 1.2675 1.2664 Frc consts -- 1.6268 1.5252 1.5476 IR Inten -- 1.4545 4.1855 2.2331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.04 0.02 2 6 0.10 0.06 -0.04 0.00 -0.03 0.01 -0.01 0.03 -0.02 3 6 -0.08 0.03 0.00 0.01 0.04 0.02 -0.02 -0.01 -0.01 4 6 0.01 -0.02 0.01 -0.05 -0.07 -0.03 0.00 -0.00 0.01 5 1 0.02 0.05 0.04 0.08 0.34 0.05 0.01 0.02 0.00 6 1 -0.09 0.01 -0.00 0.18 0.24 0.22 -0.01 0.01 0.01 7 1 -0.02 0.03 -0.05 0.30 0.16 -0.01 0.02 0.03 -0.01 8 1 0.03 -0.02 -0.09 -0.01 -0.05 -0.01 0.07 0.15 -0.04 9 1 0.13 0.00 0.01 0.02 -0.04 0.03 -0.02 0.13 -0.10 10 1 0.04 -0.08 0.05 0.02 -0.02 -0.00 -0.12 0.14 -0.03 11 6 -0.09 -0.04 -0.00 -0.00 0.00 -0.00 0.04 -0.00 0.00 12 6 0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.13 -0.00 -0.04 13 1 0.04 -0.01 -0.00 0.03 -0.01 0.02 0.35 -0.12 0.36 14 1 -0.01 0.00 0.06 0.02 0.01 0.01 0.46 0.19 0.14 15 1 -0.05 -0.06 0.02 0.04 -0.01 0.00 0.51 -0.08 -0.03 16 1 0.13 0.01 -0.01 0.08 0.02 -0.00 -0.17 -0.04 0.04 17 1 0.39 0.11 -0.11 -0.02 -0.02 0.01 -0.08 -0.01 0.01 18 1 -0.53 -0.17 0.14 -0.06 0.10 -0.06 0.01 -0.09 0.05 19 6 0.02 -0.02 0.01 0.04 -0.08 -0.06 0.00 0.00 0.00 20 1 -0.04 0.03 -0.05 -0.32 0.13 0.23 -0.00 0.01 -0.00 21 1 -0.09 0.03 0.01 -0.14 0.39 0.12 -0.03 0.01 -0.00 22 1 0.02 -0.01 0.01 -0.04 0.27 0.33 -0.00 -0.02 0.00 23 1 0.58 -0.09 0.08 -0.09 -0.11 -0.07 0.14 0.02 0.04 37 38 39 A A A Frequencies -- 1441.9968 1451.9117 1511.7562 Red. masses -- 1.2489 1.2173 1.0627 Frc consts -- 1.5301 1.5120 1.4310 IR Inten -- 2.8801 2.5117 1.6844 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 0.03 0.00 -0.06 0.01 0.02 -0.00 0.02 2 6 -0.01 0.03 -0.02 0.01 -0.00 0.00 0.01 0.01 -0.00 3 6 -0.02 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 4 6 0.02 0.02 0.01 -0.06 -0.07 -0.02 0.01 -0.02 0.01 5 1 -0.03 -0.13 -0.00 0.12 0.38 0.01 -0.03 -0.14 -0.02 6 1 -0.09 -0.07 -0.08 0.21 0.24 0.25 -0.13 0.20 0.08 7 1 -0.11 -0.04 -0.01 0.34 0.21 -0.02 -0.02 0.17 -0.20 8 1 0.11 0.41 -0.00 0.04 0.23 0.01 0.07 0.19 -0.03 9 1 -0.07 0.37 -0.28 -0.00 0.20 -0.16 -0.26 -0.10 0.07 10 1 -0.20 0.37 0.02 -0.09 0.24 0.05 -0.13 -0.13 -0.25 11 6 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.05 12 6 0.04 -0.00 0.02 0.02 0.00 0.01 0.00 -0.00 0.01 13 1 -0.14 0.01 -0.15 -0.06 -0.00 -0.07 0.08 -0.06 0.05 14 1 -0.14 -0.07 -0.10 -0.06 -0.03 -0.05 0.02 -0.02 -0.22 15 1 -0.21 0.06 -0.00 -0.09 0.02 0.00 -0.06 0.17 -0.08 16 1 -0.13 -0.03 -0.02 -0.01 -0.01 -0.04 0.07 0.13 0.46 17 1 -0.05 0.03 -0.02 -0.01 0.04 -0.02 0.15 -0.41 0.20 18 1 0.09 -0.10 0.05 -0.06 0.04 -0.01 -0.03 -0.01 0.02 19 6 0.03 -0.03 -0.03 -0.04 0.05 0.05 -0.01 0.00 -0.01 20 1 -0.17 0.08 0.13 0.23 -0.10 -0.18 0.02 -0.05 0.14 21 1 -0.13 0.20 0.05 0.14 -0.27 -0.07 0.15 0.07 0.07 22 1 -0.04 0.09 0.19 0.05 -0.16 -0.26 0.02 -0.04 -0.10 23 1 0.12 0.03 0.04 0.02 -0.01 -0.01 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1517.4643 1521.5911 1527.5805 Red. masses -- 1.0506 1.0515 1.0463 Frc consts -- 1.4254 1.4343 1.4385 IR Inten -- 1.1518 0.7338 6.9305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 -0.01 0.01 0.02 -0.03 -0.01 -0.01 2 6 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.01 3 6 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.02 -0.00 -0.01 4 6 -0.01 0.02 -0.03 0.03 -0.01 -0.02 0.00 0.01 -0.00 5 1 -0.03 0.22 0.18 -0.22 -0.05 0.38 -0.01 0.03 0.05 6 1 0.09 -0.26 -0.14 -0.37 0.11 -0.07 -0.01 -0.05 -0.04 7 1 0.14 -0.23 0.35 0.22 0.08 0.05 0.02 -0.04 0.06 8 1 0.06 -0.07 -0.13 0.16 -0.03 -0.29 -0.05 -0.21 -0.01 9 1 0.17 0.01 -0.00 0.15 -0.13 0.10 0.34 0.14 -0.10 10 1 -0.05 0.11 0.02 -0.17 0.07 -0.16 0.12 0.19 0.29 11 6 -0.01 0.01 -0.03 0.01 0.00 0.02 -0.00 -0.00 -0.01 12 6 -0.00 -0.00 0.01 0.00 0.02 0.00 0.00 -0.02 -0.00 13 1 0.06 -0.06 0.03 -0.01 -0.18 -0.15 -0.00 0.25 0.19 14 1 0.03 -0.01 -0.16 0.12 0.05 0.03 -0.18 -0.07 -0.02 15 1 -0.05 0.12 -0.05 -0.13 -0.16 0.10 0.17 0.19 -0.12 16 1 0.03 0.09 0.32 -0.05 -0.04 -0.15 0.03 0.03 0.12 17 1 0.09 -0.29 0.14 -0.03 0.13 -0.06 0.01 -0.09 0.04 18 1 0.02 -0.01 0.00 0.05 0.03 -0.00 0.02 -0.03 0.01 19 6 0.01 -0.01 0.02 -0.02 -0.01 0.00 -0.03 -0.01 -0.02 20 1 -0.14 0.16 -0.32 -0.13 0.06 0.08 -0.02 -0.07 0.35 21 1 -0.13 -0.22 -0.12 0.28 -0.01 0.07 0.38 0.19 0.17 22 1 0.06 0.22 0.07 0.14 0.17 -0.19 0.10 -0.02 -0.26 23 1 -0.00 0.03 0.01 -0.01 0.06 0.02 0.04 0.01 0.01 43 44 45 A A A Frequencies -- 1528.8117 1532.3241 1539.2425 Red. masses -- 1.0482 1.0499 1.0601 Frc consts -- 1.4434 1.4524 1.4798 IR Inten -- 8.2033 0.0794 7.5514 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 2 6 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 3 6 0.00 -0.01 0.01 0.02 0.01 -0.01 0.01 0.00 -0.00 4 6 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.01 5 1 -0.07 -0.05 0.10 -0.12 -0.01 0.22 -0.12 -0.04 0.20 6 1 -0.13 0.08 0.00 -0.19 0.06 -0.04 -0.21 0.09 -0.02 7 1 0.06 0.06 -0.03 0.15 0.04 0.04 0.13 0.07 -0.00 8 1 -0.05 0.16 0.16 0.11 -0.03 -0.22 -0.00 0.02 0.02 9 1 -0.29 0.00 -0.01 0.12 -0.10 0.08 0.00 0.04 -0.03 10 1 0.02 -0.15 -0.08 -0.12 0.05 -0.11 0.01 0.03 0.03 11 6 -0.00 -0.02 0.02 -0.00 -0.01 0.02 0.01 0.01 -0.04 12 6 0.00 -0.03 -0.00 -0.00 -0.03 0.01 0.02 0.00 -0.04 13 1 -0.01 0.34 0.25 0.07 0.15 0.21 -0.23 0.31 -0.06 14 1 -0.25 -0.09 -0.00 -0.13 -0.09 -0.23 -0.21 0.01 0.54 15 1 0.23 0.24 -0.15 0.08 0.34 -0.18 0.20 -0.33 0.14 16 1 0.03 -0.05 -0.15 0.02 -0.04 -0.12 -0.01 0.06 0.25 17 1 -0.04 0.15 -0.08 -0.01 0.12 -0.06 0.00 -0.22 0.09 18 1 -0.03 -0.02 0.01 0.01 0.04 -0.01 0.00 -0.02 0.01 19 6 -0.00 -0.02 0.02 0.02 0.03 -0.01 0.01 0.01 0.00 20 1 -0.24 0.20 -0.22 0.26 -0.16 0.00 0.08 -0.03 -0.07 21 1 0.10 -0.20 -0.05 -0.32 0.08 -0.05 -0.16 -0.02 -0.05 22 1 0.16 0.34 -0.07 -0.22 -0.33 0.22 -0.08 -0.09 0.11 23 1 -0.01 0.03 0.03 -0.02 -0.00 -0.03 -0.02 0.01 -0.01 46 47 48 A A A Frequencies -- 1545.7696 1551.1147 2998.9349 Red. masses -- 1.0505 1.0438 1.0822 Frc consts -- 1.4789 1.4796 5.7343 IR Inten -- 3.5944 7.3722 10.5485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 0.01 -0.00 -0.04 0.00 0.00 0.01 2 6 -0.02 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.04 -0.07 3 6 0.03 -0.01 0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.00 4 6 0.01 -0.02 0.02 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 5 1 0.00 -0.28 -0.17 -0.17 -0.03 0.31 0.02 -0.01 0.01 6 1 -0.12 0.30 0.16 -0.30 0.09 -0.06 0.00 0.00 -0.01 7 1 -0.14 0.26 -0.38 0.19 0.06 0.05 -0.01 0.01 0.01 8 1 0.01 -0.24 -0.12 -0.26 -0.05 0.44 -0.03 0.00 -0.01 9 1 0.38 0.06 -0.04 -0.14 0.19 -0.16 0.00 -0.04 -0.06 10 1 0.05 0.20 0.20 0.31 -0.09 0.32 0.02 0.01 -0.01 11 6 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.02 12 6 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 13 1 0.04 -0.04 0.01 0.10 -0.22 -0.04 -0.01 -0.01 0.01 14 1 0.03 -0.00 -0.08 0.18 0.04 -0.18 -0.00 0.02 -0.00 15 1 -0.02 0.05 -0.02 -0.12 0.03 0.00 0.00 -0.00 -0.01 16 1 -0.00 0.01 0.05 0.01 0.01 0.02 0.00 0.00 0.00 17 1 0.01 -0.04 0.02 0.01 -0.03 0.02 -0.01 -0.13 -0.23 18 1 0.04 -0.02 0.00 0.02 -0.04 0.00 0.06 0.47 0.82 19 6 0.01 -0.01 0.02 0.00 0.01 -0.00 0.00 0.00 0.00 20 1 -0.09 0.12 -0.26 0.06 -0.03 -0.01 -0.04 -0.05 -0.01 21 1 -0.12 -0.18 -0.10 -0.07 0.02 -0.01 0.01 0.02 -0.05 22 1 0.02 0.17 0.10 -0.05 -0.06 0.05 0.01 -0.00 0.01 23 1 -0.09 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.02 -0.04 49 50 51 A A A Frequencies -- 3008.6880 3020.2013 3032.6379 Red. masses -- 1.0765 1.0688 1.0356 Frc consts -- 5.7416 5.7438 5.6118 IR Inten -- 4.3088 49.6566 30.6433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 3 6 0.01 0.03 -0.06 0.01 0.02 -0.04 0.00 0.00 -0.00 4 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 5 1 -0.04 0.02 -0.02 -0.02 0.01 -0.01 0.10 -0.05 0.06 6 1 0.02 0.03 -0.06 0.02 0.03 -0.05 0.03 0.06 -0.11 7 1 0.02 -0.02 -0.02 0.01 -0.01 -0.01 -0.05 0.06 0.06 8 1 0.01 0.00 0.00 0.02 -0.00 0.01 0.01 -0.00 0.00 9 1 -0.00 0.01 0.01 0.00 -0.04 -0.07 0.00 -0.02 -0.03 10 1 -0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.01 -0.01 0.01 11 6 0.01 -0.01 0.03 -0.01 0.01 -0.05 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 13 1 -0.02 -0.02 0.02 0.03 0.02 -0.03 -0.01 -0.01 0.01 14 1 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.02 -0.00 15 1 0.00 0.01 0.01 -0.00 -0.03 -0.05 -0.00 -0.01 -0.02 16 1 -0.08 0.36 -0.07 0.09 -0.47 0.08 0.01 -0.04 0.01 17 1 -0.01 -0.21 -0.35 0.02 0.32 0.55 -0.00 0.00 -0.00 18 1 -0.01 -0.04 -0.06 0.01 0.10 0.17 0.01 0.03 0.06 19 6 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.02 -0.03 -0.03 20 1 0.02 0.03 0.01 -0.00 -0.01 0.00 0.30 0.42 0.08 21 1 0.02 0.04 -0.08 0.02 0.05 -0.10 -0.13 -0.27 0.55 22 1 -0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.45 0.15 -0.23 23 1 -0.15 -0.38 0.71 -0.09 -0.25 0.46 -0.01 -0.02 0.04 52 53 54 A A A Frequencies -- 3042.7063 3043.4948 3050.9566 Red. masses -- 1.0415 1.0366 1.0875 Frc consts -- 5.6810 5.6573 5.9641 IR Inten -- 20.6462 22.1140 51.4643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.02 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.03 0.03 0.01 -0.01 -0.01 -0.00 5 1 -0.05 0.02 -0.03 -0.41 0.17 -0.22 0.13 -0.05 0.07 6 1 -0.01 -0.03 0.04 -0.14 -0.25 0.43 0.03 0.06 -0.10 7 1 0.03 -0.04 -0.03 0.20 -0.29 -0.27 -0.05 0.06 0.06 8 1 -0.11 0.01 -0.06 -0.18 0.02 -0.10 -0.19 0.03 -0.10 9 1 -0.00 0.08 0.12 -0.00 0.17 0.27 -0.00 0.12 0.18 10 1 0.09 0.04 -0.07 0.19 0.08 -0.15 0.15 0.06 -0.11 11 6 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.01 -0.07 -0.03 12 6 -0.04 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 0.00 13 1 0.32 0.22 -0.31 -0.06 -0.04 0.06 0.07 0.05 -0.06 14 1 0.11 -0.40 0.05 -0.02 0.07 -0.01 0.06 -0.23 0.03 15 1 0.03 0.31 0.59 -0.01 -0.07 -0.13 0.00 0.01 0.01 16 1 0.04 -0.21 0.04 -0.00 0.02 -0.00 -0.13 0.64 -0.14 17 1 -0.01 -0.06 -0.11 0.00 0.03 0.05 0.02 0.24 0.46 18 1 -0.00 -0.00 0.00 0.01 0.03 0.05 0.01 0.07 0.13 19 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 0.02 0.02 0.00 0.06 0.09 0.02 -0.02 -0.02 -0.00 21 1 -0.00 -0.01 0.02 -0.02 -0.05 0.10 -0.00 -0.00 0.01 22 1 -0.02 0.01 -0.01 -0.09 0.03 -0.04 -0.01 0.00 -0.00 23 1 -0.01 -0.02 0.04 -0.00 -0.01 0.02 0.01 0.01 -0.03 55 56 57 A A A Frequencies -- 3051.3987 3095.9816 3102.2367 Red. masses -- 1.0460 1.1019 1.1023 Frc consts -- 5.7382 6.2227 6.2503 IR Inten -- 7.9175 16.3735 24.3591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 4 6 -0.02 -0.01 -0.00 0.01 -0.02 0.03 0.02 -0.02 0.02 5 1 0.23 -0.10 0.13 -0.21 0.09 -0.11 -0.25 0.10 -0.13 6 1 0.07 0.13 -0.22 0.07 0.12 -0.21 0.07 0.11 -0.18 7 1 -0.09 0.13 0.12 -0.00 0.01 0.02 -0.05 0.08 0.08 8 1 -0.32 0.04 -0.18 -0.02 0.00 -0.01 -0.10 0.02 -0.06 9 1 -0.01 0.31 0.48 0.00 0.01 0.02 0.00 -0.01 -0.01 10 1 0.28 0.12 -0.23 -0.02 -0.01 0.01 -0.03 -0.01 0.02 11 6 -0.00 0.03 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 13 1 -0.08 -0.06 0.08 0.01 0.00 -0.01 0.04 0.03 -0.04 14 1 -0.04 0.14 -0.02 0.00 -0.00 0.00 0.02 -0.08 0.01 15 1 -0.01 -0.07 -0.13 -0.00 -0.00 -0.01 -0.01 -0.05 -0.10 16 1 0.06 -0.29 0.06 0.00 -0.01 0.00 0.00 0.00 -0.00 17 1 -0.01 -0.08 -0.15 -0.00 0.00 0.00 -0.00 -0.01 -0.01 18 1 -0.00 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.02 19 6 -0.00 0.00 0.00 -0.00 0.06 -0.06 -0.07 -0.04 -0.02 20 1 -0.03 -0.04 -0.01 -0.22 -0.30 -0.08 0.40 0.58 0.11 21 1 0.01 0.03 -0.06 -0.15 -0.29 0.62 0.02 0.06 -0.14 22 1 0.03 -0.01 0.01 0.41 -0.13 0.19 0.44 -0.16 0.22 23 1 -0.01 -0.02 0.03 -0.02 -0.04 0.07 0.01 0.03 -0.05 58 59 60 A A A Frequencies -- 3104.9902 3106.0651 3109.2291 Red. masses -- 1.1011 1.1017 1.1006 Frc consts -- 6.2548 6.2623 6.2691 IR Inten -- 38.1643 61.2067 34.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 0.00 0.02 -0.01 -0.01 -0.07 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 4 6 0.00 -0.01 0.01 -0.03 0.04 -0.06 -0.04 0.03 0.02 5 1 -0.06 0.02 -0.03 0.47 -0.19 0.25 0.22 -0.09 0.13 6 1 0.02 0.03 -0.05 -0.16 -0.26 0.44 0.03 0.08 -0.12 7 1 -0.01 0.02 0.02 -0.00 0.01 -0.01 0.22 -0.32 -0.30 8 1 -0.03 0.00 -0.01 0.01 -0.00 0.02 0.36 -0.06 0.18 9 1 0.00 -0.01 -0.01 -0.00 -0.11 -0.16 -0.01 0.29 0.42 10 1 0.02 0.01 -0.02 0.19 0.09 -0.15 -0.27 -0.12 0.19 11 6 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 12 6 0.04 -0.01 -0.08 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 13 1 -0.47 -0.33 0.43 -0.00 -0.00 0.00 0.06 0.03 -0.05 14 1 -0.03 0.14 -0.04 -0.01 0.05 -0.01 -0.05 0.18 -0.02 15 1 0.04 0.30 0.57 0.00 0.01 0.03 0.00 0.04 0.08 16 1 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.05 -0.01 17 1 0.01 0.06 0.11 0.00 0.01 0.01 0.00 0.02 0.04 18 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.01 0.04 0.07 19 6 -0.01 -0.00 -0.00 -0.03 0.01 -0.03 -0.02 -0.00 -0.01 20 1 0.04 0.07 0.01 0.10 0.15 0.02 0.07 0.11 0.02 21 1 0.00 0.01 -0.02 -0.05 -0.09 0.18 -0.01 -0.01 0.02 22 1 0.04 -0.02 0.02 0.37 -0.13 0.18 0.13 -0.05 0.06 23 1 0.00 0.00 -0.01 -0.02 -0.05 0.10 0.00 0.01 -0.01 61 62 63 A A A Frequencies -- 3114.4417 3120.8738 3123.2610 Red. masses -- 1.1016 1.1007 1.1011 Frc consts -- 6.2958 6.3167 6.3284 IR Inten -- 52.7847 56.2071 41.5508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.00 0.01 0.01 0.05 -0.07 -0.01 0.01 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.03 -0.02 -0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 5 1 -0.19 0.07 -0.11 0.07 -0.03 0.05 -0.02 0.01 -0.00 6 1 -0.00 -0.03 0.03 0.09 0.18 -0.30 0.06 0.12 -0.20 7 1 -0.16 0.24 0.22 0.24 -0.36 -0.33 0.10 -0.15 -0.13 8 1 0.36 -0.06 0.20 -0.29 0.05 -0.15 0.46 -0.07 0.26 9 1 -0.01 0.04 0.07 0.01 -0.23 -0.34 -0.02 -0.05 -0.06 10 1 0.27 0.13 -0.22 0.20 0.09 -0.14 0.42 0.20 -0.35 11 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 12 6 -0.00 -0.06 0.01 -0.00 -0.04 0.01 0.00 0.05 -0.00 13 1 0.21 0.13 -0.20 0.13 0.08 -0.12 -0.13 -0.08 0.12 14 1 -0.17 0.55 -0.07 -0.11 0.37 -0.05 0.12 -0.41 0.05 15 1 0.01 0.07 0.16 0.00 0.03 0.08 -0.01 -0.05 -0.12 16 1 -0.02 0.10 -0.02 -0.01 0.05 -0.01 0.01 -0.06 0.01 17 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.00 -0.02 -0.03 18 1 0.00 0.01 0.02 -0.00 -0.03 -0.05 0.00 -0.01 -0.01 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.01 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 21 1 0.01 0.01 -0.02 0.01 0.02 -0.04 0.01 0.01 -0.02 22 1 -0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.00 23 1 0.00 0.00 -0.00 0.01 0.03 -0.05 0.01 0.02 -0.03 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 100.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 471.039196 1199.103049 1401.902955 X 1.000000 0.000123 0.000865 Y -0.000127 0.999985 0.005409 Z -0.000864 -0.005409 0.999985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18388 0.07223 0.06178 Rotational constants (GHZ): 3.83140 1.50508 1.28735 1 imaginary frequencies ignored. Zero-point vibrational energy 573325.4 (Joules/Mol) 137.02807 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 147.35 302.14 321.34 356.05 392.24 (Kelvin) 415.98 450.66 476.44 491.80 637.71 691.06 719.13 1092.90 1151.32 1227.81 1342.54 1343.83 1397.87 1406.13 1442.23 1501.66 1549.28 1573.21 1676.69 1720.76 1735.05 1751.27 1876.16 1926.63 1970.77 1990.92 2016.26 2021.61 2056.18 2072.12 2074.71 2088.98 2175.08 2183.29 2189.23 2197.85 2199.62 2204.67 2214.63 2224.02 2231.71 4314.80 4328.83 4345.40 4363.29 4377.78 4378.91 4389.65 4390.28 4454.43 4463.43 4467.39 4468.93 4473.49 4480.99 4490.24 4493.68 Zero-point correction= 0.218368 (Hartree/Particle) Thermal correction to Energy= 0.226985 Thermal correction to Enthalpy= 0.227929 Thermal correction to Gibbs Free Energy= 0.186173 Sum of electronic and zero-point Energies= -276.170654 Sum of electronic and thermal Energies= -276.162038 Sum of electronic and thermal Enthalpies= -276.161093 Sum of electronic and thermal Free Energies= -276.202849 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 142.435 32.973 87.882 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.722 Rotational 0.889 2.981 28.162 Vibrational 140.658 27.012 19.999 Vibration 1 0.604 1.947 3.408 Vibration 2 0.642 1.826 2.044 Vibration 3 0.649 1.806 1.932 Vibration 4 0.661 1.767 1.749 Vibration 5 0.676 1.724 1.580 Vibration 6 0.686 1.694 1.479 Vibration 7 0.701 1.648 1.345 Vibration 8 0.714 1.613 1.255 Vibration 9 0.721 1.592 1.204 Vibration 10 0.803 1.376 0.817 Vibration 11 0.837 1.294 0.709 Vibration 12 0.855 1.250 0.659 Q Log10(Q) Ln(Q) Total Bot 0.232427D-85 -85.633713 -197.178911 Total V=0 0.643524D+15 14.808565 34.097981 Vib (Bot) 0.185292D-98 -98.732144 -227.339162 Vib (Bot) 1 0.200290D+01 0.301660 0.694598 Vib (Bot) 2 0.945794D+00 -0.024204 -0.055731 Vib (Bot) 3 0.884393D+00 -0.053355 -0.122854 Vib (Bot) 4 0.789611D+00 -0.102587 -0.236214 Vib (Bot) 5 0.707948D+00 -0.149998 -0.345384 Vib (Bot) 6 0.661754D+00 -0.179303 -0.412861 Vib (Bot) 7 0.602561D+00 -0.219999 -0.506567 Vib (Bot) 8 0.563849D+00 -0.248837 -0.572969 Vib (Bot) 9 0.542598D+00 -0.265522 -0.611387 Vib (Bot) 10 0.389023D+00 -0.410025 -0.944117 Vib (Bot) 11 0.348113D+00 -0.458279 -1.055227 Vib (Bot) 12 0.328877D+00 -0.482966 -1.112071 Vib (V=0) 0.513020D+02 1.710135 3.937731 Vib (V=0) 1 0.256437D+01 0.408981 0.941713 Vib (V=0) 2 0.156983D+01 0.195851 0.450964 Vib (V=0) 3 0.151595D+01 0.180684 0.416041 Vib (V=0) 4 0.143460D+01 0.156732 0.360889 Vib (V=0) 5 0.136671D+01 0.135677 0.312408 Vib (V=0) 6 0.132941D+01 0.123658 0.284734 Vib (V=0) 7 0.128299D+01 0.108225 0.249196 Vib (V=0) 8 0.125361D+01 0.098162 0.226026 Vib (V=0) 9 0.123784D+01 0.092666 0.213370 Vib (V=0) 10 0.113351D+01 0.054427 0.125322 Vib (V=0) 11 0.110925D+01 0.045029 0.103682 Vib (V=0) 12 0.109846D+01 0.040786 0.093914 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393794D+08 7.595269 17.488753 Rotational 0.318538D+06 5.503161 12.671497 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007771 -0.000000799 0.000003923 2 6 -0.000006700 0.000013182 0.000000672 3 6 -0.000002280 -0.000005043 -0.000007980 4 6 -0.000002911 0.000006417 -0.000001207 5 1 -0.000000776 -0.000000989 0.000002369 6 1 -0.000005758 -0.000000579 -0.000002239 7 1 0.000002124 0.000003432 -0.000001474 8 1 -0.000002920 -0.000001775 0.000000270 9 1 -0.000002048 0.000000449 0.000004053 10 1 0.000006997 -0.000003245 0.000001168 11 6 -0.000000819 -0.000009322 -0.000001364 12 6 0.000003009 0.000001045 0.000000060 13 1 -0.000000682 0.000001681 0.000000491 14 1 -0.000002302 -0.000000698 -0.000002768 15 1 0.000004203 0.000000592 0.000000474 16 1 -0.000002496 0.000002448 0.000005081 17 1 -0.000003078 -0.000003660 -0.000000165 18 1 -0.000002164 0.000005019 -0.000005584 19 6 0.000005026 -0.000002408 0.000005266 20 1 0.000001718 -0.000001821 0.000001835 21 1 -0.000000204 -0.000000170 0.000000197 22 1 0.000001062 -0.000002829 0.000000514 23 1 0.000003228 -0.000000929 -0.000003591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013182 RMS 0.000003725 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020265 RMS 0.000004296 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00384 0.00222 0.00252 0.00332 0.00391 Eigenvalues --- 0.00452 0.03382 0.03471 0.03681 0.04065 Eigenvalues --- 0.04297 0.04491 0.04628 0.04695 0.04742 Eigenvalues --- 0.04781 0.04803 0.04812 0.04861 0.04996 Eigenvalues --- 0.05087 0.05244 0.07603 0.10903 0.12232 Eigenvalues --- 0.12333 0.12428 0.12580 0.12759 0.13126 Eigenvalues --- 0.13884 0.14499 0.14698 0.15129 0.15469 Eigenvalues --- 0.16213 0.17812 0.18613 0.19217 0.21672 Eigenvalues --- 0.22844 0.27132 0.27586 0.28667 0.29295 Eigenvalues --- 0.30516 0.30771 0.32318 0.32386 0.32752 Eigenvalues --- 0.33290 0.33358 0.33443 0.33497 0.33537 Eigenvalues --- 0.33599 0.33812 0.33839 0.34235 0.34385 Eigenvalues --- 0.34607 0.34802 0.34955 Eigenvectors required to have negative eigenvalues: D10 D11 D13 D14 D12 1 -0.34747 -0.34089 -0.33957 -0.33299 -0.33056 D16 D15 D17 D18 D23 1 -0.32895 -0.32266 -0.32237 -0.31204 0.03099 Angle between quadratic step and forces= 80.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028850 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90597 -0.00001 0.00000 -0.00001 -0.00001 2.90596 R2 2.06935 0.00000 0.00000 0.00001 0.00001 2.06936 R3 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 R4 2.06940 0.00001 0.00000 0.00001 0.00001 2.06941 R5 2.97517 -0.00000 0.00000 -0.00000 -0.00000 2.97517 R6 2.91905 -0.00000 0.00000 -0.00003 -0.00003 2.91901 R7 2.08036 -0.00000 0.00000 -0.00001 -0.00001 2.08035 R8 2.90594 -0.00000 0.00000 -0.00000 -0.00000 2.90594 R9 2.90530 0.00001 0.00000 0.00003 0.00003 2.90533 R10 2.07824 -0.00000 0.00000 -0.00000 -0.00000 2.07823 R11 2.07234 0.00000 0.00000 0.00000 0.00000 2.07234 R12 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R13 2.06993 0.00000 0.00000 0.00001 0.00001 2.06993 R14 2.89671 -0.00000 0.00000 -0.00001 -0.00001 2.89670 R15 2.07719 0.00000 0.00000 0.00002 0.00002 2.07720 R16 2.07984 -0.00000 0.00000 -0.00001 -0.00001 2.07983 R17 2.07143 0.00000 0.00000 0.00000 0.00000 2.07144 R18 2.06983 0.00000 0.00000 0.00001 0.00001 2.06983 R19 2.07411 -0.00000 0.00000 -0.00001 -0.00001 2.07410 R20 2.07278 0.00000 0.00000 0.00000 0.00000 2.07279 R21 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 R22 2.07290 0.00000 0.00000 0.00000 0.00000 2.07290 A1 1.93322 0.00000 0.00000 0.00001 0.00001 1.93322 A2 1.95282 -0.00000 0.00000 -0.00003 -0.00003 1.95279 A3 1.95056 -0.00000 0.00000 -0.00002 -0.00002 1.95054 A4 1.87523 0.00000 0.00000 0.00001 0.00001 1.87525 A5 1.86814 0.00000 0.00000 0.00002 0.00002 1.86816 A6 1.87991 0.00000 0.00000 0.00002 0.00002 1.87993 A7 2.00568 -0.00002 0.00000 -0.00008 -0.00008 2.00560 A8 1.94886 0.00001 0.00000 0.00002 0.00002 1.94888 A9 1.85528 0.00000 0.00000 -0.00003 -0.00003 1.85525 A10 1.91813 0.00001 0.00000 0.00005 0.00005 1.91818 A11 1.86670 0.00000 0.00000 0.00004 0.00004 1.86673 A12 1.86046 -0.00001 0.00000 0.00000 0.00000 1.86046 A13 2.02017 -0.00001 0.00000 -0.00002 -0.00002 2.02015 A14 1.93006 0.00001 0.00000 0.00003 0.00003 1.93009 A15 1.86559 0.00000 0.00000 0.00002 0.00002 1.86562 A16 1.92080 0.00000 0.00000 -0.00000 -0.00000 1.92080 A17 1.85233 0.00000 0.00000 -0.00004 -0.00004 1.85229 A18 1.86621 -0.00000 0.00000 0.00001 0.00001 1.86622 A19 1.91786 -0.00000 0.00000 -0.00003 -0.00003 1.91783 A20 1.95532 -0.00001 0.00000 -0.00002 -0.00002 1.95530 A21 1.95879 0.00000 0.00000 0.00002 0.00002 1.95882 A22 1.87201 0.00000 0.00000 0.00002 0.00002 1.87203 A23 1.87476 0.00000 0.00000 0.00001 0.00001 1.87477 A24 1.88122 0.00000 0.00000 0.00000 0.00000 1.88122 A25 2.01450 -0.00000 0.00000 -0.00001 -0.00001 2.01449 A26 1.88782 0.00000 0.00000 0.00006 0.00006 1.88788 A27 1.89972 -0.00000 0.00000 -0.00002 -0.00002 1.89970 A28 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89526 A29 1.91121 -0.00000 0.00000 -0.00002 -0.00002 1.91119 A30 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 A31 1.93404 0.00000 0.00000 0.00000 0.00000 1.93404 A32 1.95828 0.00000 0.00000 0.00002 0.00002 1.95830 A33 1.93915 -0.00001 0.00000 -0.00003 -0.00003 1.93912 A34 1.87308 -0.00000 0.00000 0.00000 0.00000 1.87308 A35 1.87720 0.00000 0.00000 0.00001 0.00001 1.87722 A36 1.87857 0.00000 0.00000 -0.00000 -0.00000 1.87857 A37 1.94284 0.00000 0.00000 0.00002 0.00002 1.94286 A38 1.93528 -0.00000 0.00000 -0.00001 -0.00001 1.93527 A39 1.94567 0.00000 0.00000 0.00002 0.00002 1.94569 A40 1.87735 -0.00000 0.00000 -0.00001 -0.00001 1.87733 A41 1.88103 -0.00000 0.00000 -0.00001 -0.00001 1.88102 A42 1.87870 -0.00000 0.00000 -0.00001 -0.00001 1.87869 D1 3.02252 -0.00001 0.00000 -0.00032 -0.00032 3.02220 D2 -1.06085 0.00000 0.00000 -0.00030 -0.00030 -1.06115 D3 0.96149 -0.00000 0.00000 -0.00030 -0.00030 0.96118 D4 -1.16878 -0.00000 0.00000 -0.00032 -0.00032 -1.16910 D5 1.03103 0.00000 0.00000 -0.00030 -0.00030 1.03074 D6 3.05337 0.00000 0.00000 -0.00030 -0.00030 3.05306 D7 0.94111 -0.00001 0.00000 -0.00034 -0.00034 0.94078 D8 3.14093 0.00000 0.00000 -0.00031 -0.00031 3.14062 D9 -1.11992 -0.00000 0.00000 -0.00032 -0.00032 -1.12024 D10 0.11055 0.00001 0.00000 -0.00034 -0.00034 0.11020 D11 -2.08857 0.00001 0.00000 -0.00035 -0.00035 -2.08893 D12 2.16928 0.00000 0.00000 -0.00039 -0.00039 2.16889 D13 -2.10504 0.00000 0.00000 -0.00035 -0.00035 -2.10539 D14 1.97903 0.00000 0.00000 -0.00036 -0.00036 1.97867 D15 -0.04631 -0.00000 0.00000 -0.00040 -0.00040 -0.04671 D16 2.16515 -0.00000 0.00000 -0.00040 -0.00040 2.16475 D17 -0.03398 -0.00000 0.00000 -0.00041 -0.00041 -0.03438 D18 -2.05931 -0.00000 0.00000 -0.00045 -0.00045 -2.05976 D19 1.05333 0.00000 0.00000 0.00001 0.00001 1.05334 D20 -3.10346 0.00000 0.00000 0.00004 0.00004 -3.10342 D21 -1.10325 0.00001 0.00000 0.00006 0.00006 -1.10319 D22 -2.98278 -0.00001 0.00000 -0.00004 -0.00004 -2.98282 D23 -0.85639 -0.00001 0.00000 -0.00001 -0.00001 -0.85640 D24 1.14382 -0.00001 0.00000 0.00002 0.00002 1.14383 D25 -0.96583 0.00000 0.00000 0.00003 0.00003 -0.96580 D26 1.16056 0.00000 0.00000 0.00006 0.00006 1.16062 D27 -3.12242 0.00000 0.00000 0.00009 0.00009 -3.12233 D28 3.05695 0.00000 0.00000 0.00034 0.00034 3.05730 D29 -1.14711 -0.00000 0.00000 0.00033 0.00033 -1.14678 D30 0.97215 -0.00000 0.00000 0.00034 0.00034 0.97249 D31 -1.02242 0.00000 0.00000 0.00037 0.00037 -1.02205 D32 1.05670 0.00000 0.00000 0.00036 0.00036 1.05706 D33 -3.10722 0.00000 0.00000 0.00036 0.00036 -3.10686 D34 0.99088 0.00000 0.00000 0.00036 0.00036 0.99124 D35 3.07000 0.00000 0.00000 0.00035 0.00035 3.07034 D36 -1.09392 0.00000 0.00000 0.00035 0.00035 -1.09357 D37 -0.96154 -0.00001 0.00000 -0.00010 -0.00010 -0.96164 D38 1.12777 -0.00001 0.00000 -0.00010 -0.00010 1.12766 D39 -3.06252 -0.00001 0.00000 -0.00011 -0.00011 -3.06263 D40 3.06792 0.00000 0.00000 -0.00009 -0.00009 3.06783 D41 -1.12596 0.00000 0.00000 -0.00010 -0.00010 -1.12606 D42 0.96694 0.00000 0.00000 -0.00011 -0.00011 0.96683 D43 1.06341 0.00000 0.00000 -0.00005 -0.00005 1.06336 D44 -3.13047 0.00000 0.00000 -0.00005 -0.00005 -3.13052 D45 -1.03757 0.00000 0.00000 -0.00006 -0.00006 -1.03763 D46 3.05058 0.00000 0.00000 0.00019 0.00019 3.05077 D47 -1.13924 0.00000 0.00000 0.00021 0.00021 -1.13903 D48 0.96470 0.00000 0.00000 0.00020 0.00020 0.96490 D49 0.92819 -0.00000 0.00000 0.00013 0.00013 0.92831 D50 3.02156 -0.00000 0.00000 0.00014 0.00014 3.02170 D51 -1.15769 -0.00000 0.00000 0.00013 0.00013 -1.15756 D52 -1.08209 -0.00000 0.00000 0.00014 0.00014 -1.08195 D53 1.01128 0.00000 0.00000 0.00016 0.00016 1.01144 D54 3.11522 0.00000 0.00000 0.00014 0.00014 3.11537 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001180 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-7.746922D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5378 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5744 -DE/DX = 0.0 ! ! R6 R(2,11) 1.5447 -DE/DX = 0.0 ! ! R7 R(2,18) 1.1009 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5378 -DE/DX = 0.0 ! ! R9 R(3,19) 1.5374 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0998 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0966 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0965 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0954 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5329 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0992 -DE/DX = 0.0 ! ! R16 R(11,17) 1.1006 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0953 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0976 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0969 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0981 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.7651 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8886 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.7588 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4429 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.0365 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7111 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.917 -DE/DX = 0.0 ! ! A8 A(1,2,11) 111.6617 -DE/DX = 0.0 ! ! A9 A(1,2,18) 106.2999 -DE/DX = 0.0 ! ! A10 A(3,2,11) 109.9007 -DE/DX = 0.0 ! ! A11 A(3,2,18) 106.9539 -DE/DX = 0.0 ! ! A12 A(11,2,18) 106.5967 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.7472 -DE/DX = 0.0 ! ! A14 A(2,3,19) 110.5841 -DE/DX = 0.0 ! ! A15 A(2,3,23) 106.8907 -DE/DX = 0.0 ! ! A16 A(4,3,19) 110.054 -DE/DX = 0.0 ! ! A17 A(4,3,23) 106.1307 -DE/DX = 0.0 ! ! A18 A(19,3,23) 106.9259 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.885 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0314 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.2307 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2584 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4156 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7862 -DE/DX = 0.0 ! ! A25 A(2,11,12) 115.4225 -DE/DX = 0.0 ! ! A26 A(2,11,16) 108.1643 -DE/DX = 0.0 ! ! A27 A(2,11,17) 108.8459 -DE/DX = 0.0 ! ! A28 A(12,11,16) 108.5908 -DE/DX = 0.0 ! ! A29 A(12,11,17) 109.5045 -DE/DX = 0.0 ! ! A30 A(16,11,17) 105.8835 -DE/DX = 0.0 ! ! A31 A(11,12,13) 110.8121 -DE/DX = 0.0 ! ! A32 A(11,12,14) 112.2013 -DE/DX = 0.0 ! ! A33 A(11,12,15) 111.1052 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.3194 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.5559 -DE/DX = 0.0 ! ! A36 A(14,12,15) 107.6342 -DE/DX = 0.0 ! ! A37 A(3,19,20) 111.3164 -DE/DX = 0.0 ! ! A38 A(3,19,21) 110.8832 -DE/DX = 0.0 ! ! A39 A(3,19,22) 111.4788 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.564 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.775 -DE/DX = 0.0 ! ! A42 A(21,19,22) 107.6415 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 173.1778 -DE/DX = 0.0 ! ! D2 D(8,1,2,11) -60.7821 -DE/DX = 0.0 ! ! D3 D(8,1,2,18) 55.0891 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -66.9663 -DE/DX = 0.0 ! ! D5 D(9,1,2,11) 59.0739 -DE/DX = 0.0 ! ! D6 D(9,1,2,18) 174.9451 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 53.9218 -DE/DX = 0.0 ! ! D8 D(10,1,2,11) 179.962 -DE/DX = 0.0 ! ! D9 D(10,1,2,18) -64.1668 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 6.3338 -DE/DX = 0.0 ! ! D11 D(1,2,3,19) -119.6665 -DE/DX = 0.0 ! ! D12 D(1,2,3,23) 124.2904 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) -120.6098 -DE/DX = 0.0 ! ! D14 D(11,2,3,19) 113.3899 -DE/DX = 0.0 ! ! D15 D(11,2,3,23) -2.6532 -DE/DX = 0.0 ! ! D16 D(18,2,3,4) 124.0537 -DE/DX = 0.0 ! ! D17 D(18,2,3,19) -1.9466 -DE/DX = 0.0 ! ! D18 D(18,2,3,23) -117.9897 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 60.3516 -DE/DX = 0.0 ! ! D20 D(1,2,11,16) -177.8151 -DE/DX = 0.0 ! ! D21 D(1,2,11,17) -63.2114 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) -170.9009 -DE/DX = 0.0 ! ! D23 D(3,2,11,16) -49.0676 -DE/DX = 0.0 ! ! D24 D(3,2,11,17) 65.536 -DE/DX = 0.0 ! ! D25 D(18,2,11,12) -55.3381 -DE/DX = 0.0 ! ! D26 D(18,2,11,16) 66.4951 -DE/DX = 0.0 ! ! D27 D(18,2,11,17) -178.9012 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 175.1506 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -65.7248 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 55.7003 -DE/DX = 0.0 ! ! D31 D(19,3,4,5) -58.5803 -DE/DX = 0.0 ! ! D32 D(19,3,4,6) 60.5444 -DE/DX = 0.0 ! ! D33 D(19,3,4,7) -178.0306 -DE/DX = 0.0 ! ! D34 D(23,3,4,5) 56.7732 -DE/DX = 0.0 ! ! D35 D(23,3,4,6) 175.8979 -DE/DX = 0.0 ! ! D36 D(23,3,4,7) -62.6771 -DE/DX = 0.0 ! ! D37 D(2,3,19,20) -55.092 -DE/DX = 0.0 ! ! D38 D(2,3,19,21) 64.6163 -DE/DX = 0.0 ! ! D39 D(2,3,19,22) -175.4696 -DE/DX = 0.0 ! ! D40 D(4,3,19,20) 175.7789 -DE/DX = 0.0 ! ! D41 D(4,3,19,21) -64.5128 -DE/DX = 0.0 ! ! D42 D(4,3,19,22) 55.4013 -DE/DX = 0.0 ! ! D43 D(23,3,19,20) 60.9291 -DE/DX = 0.0 ! ! D44 D(23,3,19,21) -179.3625 -DE/DX = 0.0 ! ! D45 D(23,3,19,22) -59.4485 -DE/DX = 0.0 ! ! D46 D(2,11,12,13) 174.7853 -DE/DX = 0.0 ! ! D47 D(2,11,12,14) -65.2736 -DE/DX = 0.0 ! ! D48 D(2,11,12,15) 55.2734 -DE/DX = 0.0 ! ! D49 D(16,11,12,13) 53.1813 -DE/DX = 0.0 ! ! D50 D(16,11,12,14) 173.1224 -DE/DX = 0.0 ! ! D51 D(16,11,12,15) -66.3306 -DE/DX = 0.0 ! ! D52 D(17,11,12,13) -61.9991 -DE/DX = 0.0 ! ! D53 D(17,11,12,14) 57.9421 -DE/DX = 0.0 ! ! D54 D(17,11,12,15) 178.4891 -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 0.263244D-01 0.669100D-01 0.223188D+00 x -0.917991D-02 -0.233330D-01 -0.778305D-01 y 0.178263D-01 0.453099D-01 0.151138D+00 z 0.170566D-01 0.433536D-01 0.144612D+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 0.747857D+02 0.110821D+02 0.123305D+02 aniso 0.144321D+02 0.213862D+01 0.237954D+01 xx 0.820231D+02 0.121546D+02 0.135238D+02 yx -0.496955D+01 -0.736412D+00 -0.819369D+00 yy 0.696138D+02 0.103157D+02 0.114778D+02 zx 0.128009D+01 0.189690D+00 0.211058D+00 zy -0.118167D+01 -0.175105D+00 -0.194831D+00 zz 0.727201D+02 0.107760D+02 0.119899D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03146956 -0.17050598 -0.04365724 6 1.00600039 -2.04396312 1.92064625 6 3.94493491 -2.49012383 1.79723161 6 5.40239539 -0.79406947 -0.05848684 1 7.43774920 -1.14097809 0.11920945 1 4.88399611 -1.17248123 -2.02861358 1 5.08302323 1.21870022 0.30394458 1 -2.09984408 -0.12820462 0.00374973 1 0.63759361 1.76079222 0.30171013 1 0.52030740 -0.69315760 -1.96844344 6 0.22674445 -1.30180198 4.63409372 6 -2.62616433 -1.21057016 5.12758661 1 -3.01556427 -0.84296552 7.12860181 1 -3.56181646 0.27721423 4.03432013 1 -3.52720105 -3.01281819 4.63569162 1 1.08304411 -2.66294685 5.94891062 1 1.07047973 0.54257162 5.09468840 1 0.09753641 -3.87221444 1.52055782 6 4.53229224 -5.28504242 1.26414161 1 3.62347672 -6.52454460 2.65486866 1 3.84477445 -5.84033259 -0.61336488 1 6.57079138 -5.65664653 1.32190460 1 4.70040563 -2.06257733 3.68549605 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.263244D-01 0.669100D-01 0.223188D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.263244D-01 0.669100D-01 0.223188D+00 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 0.747857D+02 0.110821D+02 0.123305D+02 aniso 0.144321D+02 0.213862D+01 0.237954D+01 xx 0.800266D+02 0.118587D+02 0.131946D+02 yx -0.343226D+01 -0.508608D+00 -0.565903D+00 yy 0.711718D+02 0.105466D+02 0.117346D+02 zx -0.595099D+01 -0.881846D+00 -0.981186D+00 zy -0.804133D+00 -0.119160D+00 -0.132584D+00 zz 0.731586D+02 0.108410D+02 0.120622D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C7H16\BESSELMAN\07-Jun-2023\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C7H16 TS conformer 1\\0,1\C,-0.0202972495,-0.0831511268,0.040324003 7\C,-0.0163532976,-0.0160972626,1.5766305225\C,1.4130411243,-0.0078625 056,2.2365333169\C,2.5984407086,0.0854309702,1.2614332921\H,3.53692601 23,0.1709559682,1.8222697774\H,2.6792227921,-0.8043918434,0.6258664514 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LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 6 minutes 43.6 seconds. Elapsed time: 0 days 0 hours 6 minutes 45.4 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 7 10:05:20 2023.