Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199644/Gau-619952.inp" -scrdir="/scratch/webmo-1704971/199644/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 619953. 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 21-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- C8H14 4-octyne C2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.41838 -0.01157 -0.35557 C 2.57945 -0.01158 -0.66916 C 3.99782 -0.00003 -1.02474 C 4.85646 0.8904 -0.10778 C 6.33267 0.88138 -0.50288 H 6.92224 1.51877 0.15974 H 6.7517 -0.12754 -0.45133 H 6.47291 1.2459 -1.52447 H 4.46544 1.91114 -0.13968 H 4.74202 0.54854 0.92462 H 4.38529 -1.02516 -0.99865 H 4.10765 0.33765 -2.06177 C -0.85866 0.89028 -0.91709 C -2.33487 0.88128 -0.52199 H -2.47512 1.24595 0.49954 H -2.92445 1.51856 -1.1847 H -2.75388 -0.12765 -0.57339 H -0.46766 1.91103 -0.88534 H -0.74422 0.54827 -1.94944 H -0.38745 -1.02514 -0.02594 H -0.10984 0.33783 1.03699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4623 estimate D2E/DX2 ! ! R2 R(1,14) 1.5398 estimate D2E/DX2 ! ! R3 R(1,21) 1.0962 estimate D2E/DX2 ! ! R4 R(1,22) 1.0961 estimate D2E/DX2 ! ! R5 R(2,3) 1.2027 estimate D2E/DX2 ! ! R6 R(3,4) 1.4623 estimate D2E/DX2 ! ! R7 R(4,5) 1.5398 estimate D2E/DX2 ! ! R8 R(4,12) 1.0962 estimate D2E/DX2 ! ! R9 R(4,13) 1.0961 estimate D2E/DX2 ! ! R10 R(5,6) 1.5282 estimate D2E/DX2 ! ! R11 R(5,10) 1.0935 estimate D2E/DX2 ! ! R12 R(5,11) 1.0935 estimate D2E/DX2 ! ! R13 R(6,7) 1.0922 estimate D2E/DX2 ! ! R14 R(6,8) 1.0937 estimate D2E/DX2 ! ! R15 R(6,9) 1.0937 estimate D2E/DX2 ! ! R16 R(14,15) 1.5282 estimate D2E/DX2 ! ! R17 R(14,19) 1.0935 estimate D2E/DX2 ! ! R18 R(14,20) 1.0935 estimate D2E/DX2 ! ! R19 R(15,16) 1.0937 estimate D2E/DX2 ! ! R20 R(15,17) 1.0922 estimate D2E/DX2 ! ! R21 R(15,18) 1.0937 estimate D2E/DX2 ! ! A1 A(2,1,14) 113.6184 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.2484 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.2486 estimate D2E/DX2 ! ! A4 A(14,1,21) 109.2387 estimate D2E/DX2 ! ! A5 A(14,1,22) 109.2311 estimate D2E/DX2 ! ! A6 A(21,1,22) 105.9728 estimate D2E/DX2 ! ! A7 A(3,4,5) 113.6184 estimate D2E/DX2 ! ! A8 A(3,4,12) 109.2484 estimate D2E/DX2 ! ! A9 A(3,4,13) 109.2486 estimate D2E/DX2 ! ! A10 A(5,4,12) 109.2387 estimate D2E/DX2 ! ! A11 A(5,4,13) 109.2311 estimate D2E/DX2 ! ! A12 A(12,4,13) 105.9728 estimate D2E/DX2 ! ! A13 A(4,5,6) 112.4132 estimate D2E/DX2 ! ! A14 A(4,5,10) 108.8454 estimate D2E/DX2 ! ! A15 A(4,5,11) 108.8494 estimate D2E/DX2 ! ! A16 A(6,5,10) 110.0831 estimate D2E/DX2 ! ! A17 A(6,5,11) 110.08 estimate D2E/DX2 ! ! A18 A(10,5,11) 106.3753 estimate D2E/DX2 ! ! A19 A(5,6,7) 111.17 estimate D2E/DX2 ! ! A20 A(5,6,8) 111.307 estimate D2E/DX2 ! ! A21 A(5,6,9) 111.3088 estimate D2E/DX2 ! ! A22 A(7,6,8) 107.6337 estimate D2E/DX2 ! ! A23 A(7,6,9) 107.6352 estimate D2E/DX2 ! ! A24 A(8,6,9) 107.5991 estimate D2E/DX2 ! ! A25 A(1,14,15) 112.4132 estimate D2E/DX2 ! ! A26 A(1,14,19) 108.8454 estimate D2E/DX2 ! ! A27 A(1,14,20) 108.8494 estimate D2E/DX2 ! ! A28 A(15,14,19) 110.0831 estimate D2E/DX2 ! ! A29 A(15,14,20) 110.08 estimate D2E/DX2 ! ! A30 A(19,14,20) 106.3753 estimate D2E/DX2 ! ! A31 A(14,15,16) 111.3088 estimate D2E/DX2 ! ! A32 A(14,15,17) 111.17 estimate D2E/DX2 ! ! A33 A(14,15,18) 111.307 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.6352 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.5991 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.6337 estimate D2E/DX2 ! ! A37 L(1,2,3,20,-1) 178.8779 estimate D2E/DX2 ! ! A38 L(2,3,4,11,-1) 178.8779 estimate D2E/DX2 ! ! A39 L(1,2,3,20,-2) 179.7823 estimate D2E/DX2 ! ! A40 L(2,3,4,11,-2) 180.2177 estimate D2E/DX2 ! ! D1 D(14,1,4,5) 102.1024 estimate D2E/DX2 ! ! D2 D(14,1,4,12) -135.7028 estimate D2E/DX2 ! ! D3 D(14,1,4,13) -19.8831 estimate D2E/DX2 ! ! D4 D(21,1,4,5) -135.7028 estimate D2E/DX2 ! ! D5 D(21,1,4,12) -13.508 estimate D2E/DX2 ! ! D6 D(21,1,4,13) 102.3117 estimate D2E/DX2 ! ! D7 D(22,1,4,5) -19.8831 estimate D2E/DX2 ! ! D8 D(22,1,4,12) 102.3117 estimate D2E/DX2 ! ! D9 D(22,1,4,13) -141.8687 estimate D2E/DX2 ! ! D10 D(2,1,14,15) 179.9521 estimate D2E/DX2 ! ! D11 D(2,1,14,19) -57.8223 estimate D2E/DX2 ! ! D12 D(2,1,14,20) 57.7278 estimate D2E/DX2 ! ! D13 D(21,1,14,15) 57.6969 estimate D2E/DX2 ! ! D14 D(21,1,14,19) 179.9224 estimate D2E/DX2 ! ! D15 D(21,1,14,20) -64.5275 estimate D2E/DX2 ! ! D16 D(22,1,14,15) -57.7979 estimate D2E/DX2 ! ! D17 D(22,1,14,19) 64.4276 estimate D2E/DX2 ! ! D18 D(22,1,14,20) 179.9777 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 179.9521 estimate D2E/DX2 ! ! D20 D(3,4,5,10) -57.8223 estimate D2E/DX2 ! ! D21 D(3,4,5,11) 57.7278 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 57.6969 estimate D2E/DX2 ! ! D23 D(12,4,5,10) 179.9224 estimate D2E/DX2 ! ! D24 D(12,4,5,11) -64.5275 estimate D2E/DX2 ! ! D25 D(13,4,5,6) -57.7979 estimate D2E/DX2 ! ! D26 D(13,4,5,10) 64.4276 estimate D2E/DX2 ! ! D27 D(13,4,5,11) 179.9777 estimate D2E/DX2 ! ! D28 D(4,5,6,7) 179.9908 estimate D2E/DX2 ! ! D29 D(4,5,6,8) -60.0269 estimate D2E/DX2 ! ! D30 D(4,5,6,9) 60.0053 estimate D2E/DX2 ! ! D31 D(10,5,6,7) 58.4687 estimate D2E/DX2 ! ! D32 D(10,5,6,8) 178.4511 estimate D2E/DX2 ! ! D33 D(10,5,6,9) -61.5168 estimate D2E/DX2 ! ! D34 D(11,5,6,7) -58.4843 estimate D2E/DX2 ! ! D35 D(11,5,6,8) 61.4981 estimate D2E/DX2 ! ! D36 D(11,5,6,9) -178.4697 estimate D2E/DX2 ! ! D37 D(1,14,15,16) 60.0053 estimate D2E/DX2 ! ! D38 D(1,14,15,17) 179.9908 estimate D2E/DX2 ! ! D39 D(1,14,15,18) -60.0269 estimate D2E/DX2 ! ! D40 D(19,14,15,16) -61.5168 estimate D2E/DX2 ! ! D41 D(19,14,15,17) 58.4687 estimate D2E/DX2 ! ! D42 D(19,14,15,18) 178.4511 estimate D2E/DX2 ! ! D43 D(20,14,15,16) -178.4697 estimate D2E/DX2 ! ! D44 D(20,14,15,17) -58.4843 estimate D2E/DX2 ! ! D45 D(20,14,15,18) 61.4981 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= 116 maximum allowed number of steps= 132. 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 1.418376 -0.011573 -0.355573 3 6 0 2.579446 -0.011583 -0.669163 4 6 0 3.997822 -0.000032 -1.024738 5 6 0 4.856460 0.890401 -0.107778 6 6 0 6.332669 0.881376 -0.502883 7 1 0 6.922241 1.518765 0.159735 8 1 0 6.751702 -0.127539 -0.451332 9 1 0 6.472913 1.245896 -1.524467 10 1 0 4.465436 1.911140 -0.139678 11 1 0 4.742025 0.548544 0.924617 12 1 0 4.385292 -1.025161 -0.998647 13 1 0 4.107653 0.337645 -2.061774 14 6 0 -0.858658 0.890277 -0.917092 15 6 0 -2.334867 0.881278 -0.521986 16 1 0 -2.475119 1.245947 0.499544 17 1 0 -2.924453 1.518556 -1.184699 18 1 0 -2.753877 -0.127654 -0.573387 19 1 0 -0.467657 1.911030 -0.885344 20 1 0 -0.744215 0.548270 -1.949436 21 1 0 -0.387447 -1.025142 -0.025939 22 1 0 -0.109839 0.337828 1.036986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462312 0.000000 3 C 2.664856 1.202673 0.000000 4 C 4.127065 2.664856 1.462312 0.000000 5 C 4.938586 3.563058 2.512672 1.539787 0.000000 6 C 6.413456 4.996932 3.861568 2.549651 1.528196 7 H 7.088694 5.735853 4.678558 3.501706 2.175743 8 H 6.767972 5.335446 4.179547 2.815832 2.178571 9 H 6.765712 5.338154 4.179938 2.815695 2.178602 10 H 4.859227 3.609434 2.744846 2.157446 1.093538 11 H 4.862368 3.605449 2.744198 2.157489 1.093527 12 H 4.612921 3.200546 2.096897 1.096223 2.164492 13 H 4.608441 3.203948 2.096841 1.096144 2.164336 14 C 1.539787 2.512672 3.563058 4.938586 5.772137 15 C 2.549651 3.861568 4.996932 6.413456 7.203251 16 H 2.815695 4.179938 5.338154 6.765712 7.365277 17 H 3.501706 4.678558 5.735853 7.088694 7.880161 18 H 2.815832 4.179547 5.335446 6.767972 7.692234 19 H 2.157446 2.744846 3.609434 4.859227 5.476542 20 H 2.157489 2.744198 3.605449 4.862368 5.905618 21 H 1.096223 2.096897 3.200546 4.612921 5.583419 22 H 1.096144 2.096841 3.203948 4.608441 5.126397 6 7 8 9 10 6 C 0.000000 7 H 1.092210 0.000000 8 H 1.093689 1.764314 0.000000 9 H 1.093699 1.764338 1.765125 0.000000 10 H 2.163074 2.505892 3.079018 2.527875 0.000000 11 H 2.163026 2.505936 2.527672 3.079007 1.750969 12 H 2.770008 3.774853 2.589435 3.129273 3.060411 13 H 2.770646 3.775189 3.130641 2.589995 2.509651 14 C 7.203251 7.880161 7.692234 7.365277 5.476542 15 C 8.667557 9.304041 9.142671 8.872142 6.888461 16 H 8.872142 9.407458 9.376825 9.174088 7.001599 17 H 9.304041 9.938052 9.842531 9.407458 7.473730 18 H 9.142671 9.842531 9.506363 9.376825 7.514204 19 H 6.888461 7.473730 7.514204 7.001599 4.989130 20 H 7.230890 8.010307 7.673970 7.263210 5.680942 21 H 7.001589 7.741930 7.207919 7.380226 5.673197 22 H 6.646243 7.184311 7.036504 7.121674 4.979255 11 12 13 14 15 11 H 0.000000 12 H 2.510528 0.000000 13 H 3.060300 1.750589 0.000000 14 C 5.905618 5.583419 5.126397 0.000000 15 C 7.230890 7.001589 6.646243 1.528196 0.000000 16 H 7.263210 7.380226 7.121674 2.178602 1.093699 17 H 8.010307 7.741930 7.184311 2.175743 1.092210 18 H 7.673970 7.207919 7.036504 2.178571 1.093689 19 H 5.680942 5.673197 4.979255 1.093538 2.163074 20 H 6.193466 5.448993 4.857737 1.093527 2.163026 21 H 5.448993 4.870852 5.119349 2.164492 2.770008 22 H 4.857737 5.119349 5.233502 2.164336 2.770646 16 17 18 19 20 16 H 0.000000 17 H 1.764338 0.000000 18 H 1.765125 1.764314 0.000000 19 H 2.527875 2.505892 3.079018 0.000000 20 H 3.079007 2.505936 2.527672 1.750969 0.000000 21 H 3.129273 3.774853 2.589435 3.060411 2.510528 22 H 2.589995 3.775189 3.130641 2.509651 3.060300 21 22 21 H 0.000000 22 H 1.750589 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.998911 -0.482865 -0.512405 2 6 0 0.580535 -0.494454 -0.156832 3 6 0 -0.580535 -0.494477 0.156758 4 6 0 -1.998911 -0.482941 0.512333 5 6 0 -2.857559 0.407482 -0.404627 6 6 0 -4.333768 0.398441 -0.009522 7 1 0 -4.923347 1.035823 -0.672140 8 1 0 -4.752790 -0.610479 -0.061073 9 1 0 -4.474016 0.762959 1.012062 10 1 0 -2.466546 1.428226 -0.372727 11 1 0 -2.743120 0.065627 -1.437022 12 1 0 -2.386370 -1.508074 0.486242 13 1 0 -2.108746 -0.145265 1.549369 14 6 0 2.857559 0.407422 0.404687 15 6 0 4.333768 0.398439 0.009581 16 1 0 4.474016 0.763110 -1.011949 17 1 0 4.923347 1.035723 0.672294 18 1 0 4.752790 -0.610488 0.060982 19 1 0 2.466546 1.428170 0.372939 20 1 0 2.743120 0.065413 1.437032 21 1 0 2.386370 -1.508002 -0.486466 22 1 0 2.108746 -0.145035 -1.549391 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0867155 0.5281484 0.5235022 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 330.9760129530 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 300 RedAO= T EigKep= 3.99D-06 NBF= 300 NBsUse= 298 1.00D-06 EigRej= 6.27D-07 NBFU= 298 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. Requested convergence on RMS density matrix=1.00D-08 within 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) = -313.331712716 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18729 -10.18728 -10.17040 -10.17040 -10.16089 Alpha occ. eigenvalues -- -10.16088 -10.15438 -10.15196 -0.81134 -0.79982 Alpha occ. eigenvalues -- -0.74642 -0.71156 -0.66793 -0.60268 -0.59596 Alpha occ. eigenvalues -- -0.49278 -0.47268 -0.47180 -0.46017 -0.42151 Alpha occ. eigenvalues -- -0.41892 -0.40205 -0.40068 -0.37218 -0.36363 Alpha occ. eigenvalues -- -0.35266 -0.35189 -0.34020 -0.33962 -0.25203 Alpha occ. eigenvalues -- -0.25178 Alpha virt. eigenvalues -- 0.00344 0.01078 0.02539 0.02674 0.02910 Alpha virt. eigenvalues -- 0.03712 0.03908 0.04573 0.04972 0.06074 Alpha virt. eigenvalues -- 0.06729 0.06934 0.07483 0.07617 0.07917 Alpha virt. eigenvalues -- 0.08636 0.08705 0.09346 0.09794 0.11309 Alpha virt. eigenvalues -- 0.12297 0.12941 0.13580 0.14653 0.15119 Alpha virt. eigenvalues -- 0.15391 0.16497 0.17104 0.17607 0.17812 Alpha virt. eigenvalues -- 0.18125 0.18356 0.20373 0.21207 0.21741 Alpha virt. eigenvalues -- 0.22281 0.22881 0.23409 0.24372 0.24405 Alpha virt. eigenvalues -- 0.24743 0.25515 0.25532 0.25957 0.26785 Alpha virt. eigenvalues -- 0.28203 0.28525 0.29347 0.29531 0.29820 Alpha virt. eigenvalues -- 0.32737 0.35701 0.39441 0.39719 0.41258 Alpha virt. eigenvalues -- 0.42821 0.43509 0.44483 0.44604 0.46023 Alpha virt. eigenvalues -- 0.48270 0.48677 0.51243 0.51413 0.54380 Alpha virt. eigenvalues -- 0.54599 0.55828 0.56077 0.56911 0.57155 Alpha virt. eigenvalues -- 0.57975 0.58778 0.59654 0.59890 0.60061 Alpha virt. eigenvalues -- 0.60828 0.62071 0.64817 0.64823 0.65414 Alpha virt. eigenvalues -- 0.66208 0.67535 0.68215 0.69121 0.70131 Alpha virt. eigenvalues -- 0.70485 0.71223 0.71356 0.72501 0.72960 Alpha virt. eigenvalues -- 0.73947 0.74161 0.75189 0.75224 0.81449 Alpha virt. eigenvalues -- 0.83963 0.84634 0.85562 0.88668 0.89722 Alpha virt. eigenvalues -- 0.90633 0.91624 0.92213 0.92523 0.95975 Alpha virt. eigenvalues -- 0.96279 0.97568 0.98145 1.01154 1.04197 Alpha virt. eigenvalues -- 1.05455 1.07611 1.10718 1.11648 1.14698 Alpha virt. eigenvalues -- 1.15386 1.19935 1.20595 1.21736 1.22271 Alpha virt. eigenvalues -- 1.23257 1.23903 1.25961 1.26752 1.27767 Alpha virt. eigenvalues -- 1.32605 1.32750 1.35375 1.35572 1.38666 Alpha virt. eigenvalues -- 1.40447 1.44661 1.47089 1.47369 1.48466 Alpha virt. eigenvalues -- 1.51959 1.55518 1.62817 1.65797 1.71327 Alpha virt. eigenvalues -- 1.71339 1.72787 1.74269 1.74282 1.75294 Alpha virt. eigenvalues -- 1.77871 1.80020 1.89228 1.90216 1.96555 Alpha virt. eigenvalues -- 1.97289 1.97736 1.98447 2.05827 2.06390 Alpha virt. eigenvalues -- 2.15226 2.15415 2.15546 2.17106 2.18309 Alpha virt. eigenvalues -- 2.20390 2.21621 2.23272 2.24771 2.29057 Alpha virt. eigenvalues -- 2.29346 2.29801 2.33742 2.33780 2.34807 Alpha virt. eigenvalues -- 2.35154 2.37738 2.37960 2.39696 2.41580 Alpha virt. eigenvalues -- 2.44735 2.45490 2.47750 2.49126 2.51221 Alpha virt. eigenvalues -- 2.55264 2.63522 2.64619 2.66813 2.67097 Alpha virt. eigenvalues -- 2.68594 2.68934 2.71188 2.71921 2.80193 Alpha virt. eigenvalues -- 2.80778 2.84779 2.86569 2.88900 2.92045 Alpha virt. eigenvalues -- 2.96242 2.98262 2.98337 3.01135 3.17375 Alpha virt. eigenvalues -- 3.17641 3.19942 3.21110 3.22249 3.22301 Alpha virt. eigenvalues -- 3.24278 3.25962 3.26630 3.26885 3.28118 Alpha virt. eigenvalues -- 3.28456 3.31906 3.32182 3.39211 3.39557 Alpha virt. eigenvalues -- 3.41796 3.42243 3.42478 3.43438 3.43533 Alpha virt. eigenvalues -- 3.47616 3.48483 3.49824 3.50583 3.53544 Alpha virt. eigenvalues -- 3.54152 3.54791 3.55197 3.56179 3.59431 Alpha virt. eigenvalues -- 3.59606 3.60929 3.61448 3.62051 3.64504 Alpha virt. eigenvalues -- 3.64546 3.68332 3.69639 3.73372 3.77955 Alpha virt. eigenvalues -- 3.82042 3.87435 4.11589 4.14355 4.21643 Alpha virt. eigenvalues -- 4.22042 4.22195 4.22570 4.23060 4.24093 Alpha virt. eigenvalues -- 4.28792 4.29685 4.31955 4.34519 4.43899 Alpha virt. eigenvalues -- 4.44538 4.53829 4.55208 4.92085 23.54320 Alpha virt. eigenvalues -- 23.90660 23.91108 24.03114 24.03610 24.05809 Alpha virt. eigenvalues -- 24.18813 24.77001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.962724 0.040226 -0.023101 -0.456146 0.048390 -0.007753 2 C 0.040226 5.304434 0.631023 -0.023101 -0.003968 -0.010521 3 C -0.023101 0.631023 5.304434 0.040226 0.050427 -0.015663 4 C -0.456146 -0.023101 0.040226 5.962724 0.052269 0.039338 5 C 0.048390 -0.003968 0.050427 0.052269 5.121501 0.147610 6 C -0.007753 -0.010521 -0.015663 0.039338 0.147610 5.185157 7 H 0.000198 0.000230 0.006385 0.012132 -0.045276 0.406335 8 H -0.000257 0.000038 -0.006967 -0.005136 -0.042980 0.424218 9 H -0.000204 -0.000138 -0.008009 -0.003791 -0.044602 0.425449 10 H -0.001955 0.004361 -0.009087 -0.042236 0.432806 -0.042766 11 H -0.002599 0.003405 -0.015299 -0.032964 0.428043 -0.040314 12 H -0.004098 -0.001230 -0.043049 0.431560 -0.059466 -0.005658 13 H -0.007418 -0.002107 -0.072012 0.470666 -0.070388 -0.002175 14 C 0.052269 0.050427 -0.003968 0.048390 -0.001412 0.001258 15 C 0.039338 -0.015663 -0.010521 -0.007753 0.001258 -0.000042 16 H -0.003791 -0.008009 -0.000138 -0.000204 0.000031 -0.000000 17 H 0.012132 0.006385 0.000230 0.000198 -0.000011 0.000001 18 H -0.005136 -0.006967 0.000038 -0.000257 0.000008 -0.000001 19 H -0.042236 -0.009087 0.004361 -0.001955 0.000029 -0.000021 20 H -0.032964 -0.015299 0.003405 -0.002599 0.000525 -0.000002 21 H 0.431560 -0.043049 -0.001230 -0.004098 -0.000483 -0.000048 22 H 0.470666 -0.072012 -0.002107 -0.007418 0.001824 -0.000094 7 8 9 10 11 12 1 C 0.000198 -0.000257 -0.000204 -0.001955 -0.002599 -0.004098 2 C 0.000230 0.000038 -0.000138 0.004361 0.003405 -0.001230 3 C 0.006385 -0.006967 -0.008009 -0.009087 -0.015299 -0.043049 4 C 0.012132 -0.005136 -0.003791 -0.042236 -0.032964 0.431560 5 C -0.045276 -0.042980 -0.044602 0.432806 0.428043 -0.059466 6 C 0.406335 0.424218 0.425449 -0.042766 -0.040314 -0.005658 7 H 0.571148 -0.028988 -0.029029 -0.005392 -0.005386 -0.000298 8 H -0.028988 0.578182 -0.036434 0.007795 -0.006955 0.004025 9 H -0.029029 -0.036434 0.578561 -0.006956 0.007802 -0.000253 10 H -0.005392 0.007795 -0.006956 0.595220 -0.040444 0.008525 11 H -0.005386 -0.006955 0.007802 -0.040444 0.595153 -0.008006 12 H -0.000298 0.004025 -0.000253 0.008525 -0.008006 0.596425 13 H -0.000294 -0.000228 0.004037 -0.007785 0.008667 -0.047037 14 C -0.000011 0.000008 0.000031 0.000029 0.000525 -0.000483 15 C 0.000001 -0.000001 -0.000000 -0.000021 -0.000002 -0.000048 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 -0.000000 0.000012 -0.000003 0.000010 20 H 0.000000 -0.000000 -0.000000 -0.000003 -0.000002 0.000001 21 H -0.000000 0.000000 0.000000 0.000010 0.000001 0.000161 22 H 0.000000 -0.000000 0.000000 -0.000018 -0.000030 -0.000022 13 14 15 16 17 18 1 C -0.007418 0.052269 0.039338 -0.003791 0.012132 -0.005136 2 C -0.002107 0.050427 -0.015663 -0.008009 0.006385 -0.006967 3 C -0.072012 -0.003968 -0.010521 -0.000138 0.000230 0.000038 4 C 0.470666 0.048390 -0.007753 -0.000204 0.000198 -0.000257 5 C -0.070388 -0.001412 0.001258 0.000031 -0.000011 0.000008 6 C -0.002175 0.001258 -0.000042 -0.000000 0.000001 -0.000001 7 H -0.000294 -0.000011 0.000001 0.000000 0.000000 0.000000 8 H -0.000228 0.000008 -0.000001 -0.000000 0.000000 -0.000000 9 H 0.004037 0.000031 -0.000000 0.000000 0.000000 -0.000000 10 H -0.007785 0.000029 -0.000021 -0.000000 -0.000000 0.000000 11 H 0.008667 0.000525 -0.000002 -0.000000 0.000000 -0.000000 12 H -0.047037 -0.000483 -0.000048 0.000000 -0.000000 0.000000 13 H 0.595504 0.001824 -0.000094 0.000000 0.000000 -0.000000 14 C 0.001824 5.121501 0.147610 -0.044602 -0.045276 -0.042980 15 C -0.000094 0.147610 5.185157 0.425449 0.406335 0.424218 16 H 0.000000 -0.044602 0.425449 0.578561 -0.029029 -0.036434 17 H 0.000000 -0.045276 0.406335 -0.029029 0.571148 -0.028988 18 H -0.000000 -0.042980 0.424218 -0.036434 -0.028988 0.578182 19 H -0.000018 0.432806 -0.042766 -0.006956 -0.005392 0.007795 20 H -0.000030 0.428043 -0.040314 0.007802 -0.005386 -0.006955 21 H -0.000022 -0.059466 -0.005658 -0.000253 -0.000298 0.004025 22 H -0.000046 -0.070388 -0.002175 0.004037 -0.000294 -0.000228 19 20 21 22 1 C -0.042236 -0.032964 0.431560 0.470666 2 C -0.009087 -0.015299 -0.043049 -0.072012 3 C 0.004361 0.003405 -0.001230 -0.002107 4 C -0.001955 -0.002599 -0.004098 -0.007418 5 C 0.000029 0.000525 -0.000483 0.001824 6 C -0.000021 -0.000002 -0.000048 -0.000094 7 H -0.000000 0.000000 -0.000000 0.000000 8 H 0.000000 -0.000000 0.000000 -0.000000 9 H -0.000000 -0.000000 0.000000 0.000000 10 H 0.000012 -0.000003 0.000010 -0.000018 11 H -0.000003 -0.000002 0.000001 -0.000030 12 H 0.000010 0.000001 0.000161 -0.000022 13 H -0.000018 -0.000030 -0.000022 -0.000046 14 C 0.432806 0.428043 -0.059466 -0.070388 15 C -0.042766 -0.040314 -0.005658 -0.002175 16 H -0.006956 0.007802 -0.000253 0.004037 17 H -0.005392 -0.005386 -0.000298 -0.000294 18 H 0.007795 -0.006955 0.004025 -0.000228 19 H 0.595220 -0.040444 0.008525 -0.007785 20 H -0.040444 0.595153 -0.008006 0.008667 21 H 0.008525 -0.008006 0.596425 -0.047037 22 H -0.007785 0.008667 -0.047037 0.595504 Mulliken charges: 1 1 C -0.469845 2 C 0.170622 3 C 0.170622 4 C -0.469845 5 C -0.016135 6 C -0.504309 7 H 0.118246 8 H 0.113679 9 H 0.113535 10 H 0.107904 11 H 0.108405 12 H 0.128942 13 H 0.128955 14 C -0.016135 15 C -0.504309 16 H 0.113535 17 H 0.118246 18 H 0.113679 19 H 0.107904 20 H 0.108405 21 H 0.128942 22 H 0.128955 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.211947 2 C 0.170622 3 C 0.170622 4 C -0.211947 5 C 0.200174 6 C -0.158849 14 C 0.200174 15 C -0.158849 Electronic spatial extent (au): = 2244.9337 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.2058 Z= 0.0000 Tot= 0.2058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2979 YY= -52.5111 ZZ= -52.3557 XY= 0.0001 XZ= -0.7091 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4237 YY= -1.7896 ZZ= -1.6341 XY= 0.0001 XZ= -0.7091 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0259 ZZZ= 0.0004 XYY= -0.0000 XXY= -1.7010 XXZ= -0.0001 XZZ= 0.0000 YZZ= 1.6255 YYZ= -0.0002 XYZ= 0.2239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2904.7535 YYYY= -167.3942 ZZZZ= -142.9138 XXXY= -0.0013 XXXZ= 18.0561 YYYX= -0.0003 YYYZ= -0.0003 ZZZX= -3.4385 ZZZY= -0.0015 XXYY= -491.4678 XXZZ= -494.3008 YYZZ= -54.3604 XXYZ= 0.0002 YYXZ= 1.4446 ZZXY= 0.0005 N-N= 3.309760129530D+02 E-N=-1.387163043410D+03 KE= 3.117790511355D+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 -0.000004903 -0.000053837 -0.000003795 2 6 0.000002491 0.000002656 0.000007084 3 6 -0.000002479 0.000002658 -0.000007085 4 6 0.000004894 -0.000053835 0.000003797 5 6 0.000005043 0.000013969 0.000001959 6 6 0.000001501 -0.000001157 0.000001854 7 1 -0.000000015 0.000000009 -0.000000548 8 1 0.000000042 0.000000792 -0.000000446 9 1 -0.000000428 0.000000008 0.000000430 10 1 0.000002439 0.000002288 0.000003050 11 1 -0.000000740 -0.000000787 -0.000001125 12 1 -0.000010162 0.000028267 -0.000000293 13 1 -0.000001208 0.000007788 -0.000005601 14 6 -0.000005040 0.000013973 -0.000001957 15 6 -0.000001505 -0.000001155 -0.000001849 16 1 0.000000429 0.000000009 -0.000000432 17 1 0.000000015 0.000000009 0.000000547 18 1 -0.000000040 0.000000787 0.000000445 19 1 -0.000002441 0.000002291 -0.000003048 20 1 0.000000740 -0.000000790 0.000001121 21 1 0.000010160 0.000028264 0.000000288 22 1 0.000001207 0.000007791 0.000005604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053837 RMS 0.000011351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030031 RMS 0.000005012 Search for a local minimum. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00240 0.00240 0.00393 0.00393 Eigenvalues --- 0.00974 0.01040 0.02994 0.03317 0.03506 Eigenvalues --- 0.03506 0.03715 0.04481 0.04796 0.04796 Eigenvalues --- 0.05282 0.05487 0.05487 0.05500 0.05500 Eigenvalues --- 0.05594 0.08283 0.08283 0.08827 0.09244 Eigenvalues --- 0.12170 0.12170 0.12741 0.12813 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21893 0.21893 0.21903 0.21916 0.28538 Eigenvalues --- 0.28538 0.29591 0.29591 0.34103 0.34103 Eigenvalues --- 0.34112 0.34112 0.34389 0.34389 0.34390 Eigenvalues --- 0.34390 0.34407 0.34407 0.34408 0.34408 Eigenvalues --- 0.34558 0.34558 0.36676 0.36676 1.03491 RFO step: Lambda=-1.29828723D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018629 RMS(Int)= 0.00000001 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 2.76337 0.00000 0.00000 0.00000 0.00000 2.76337 R2 2.90978 0.00002 0.00000 0.00006 0.00006 2.90983 R3 2.07156 -0.00003 0.00000 -0.00009 -0.00009 2.07147 R4 2.07141 0.00001 0.00000 0.00002 0.00002 2.07143 R5 2.27272 -0.00000 0.00000 -0.00000 -0.00000 2.27272 R6 2.76337 0.00000 0.00000 0.00000 0.00000 2.76337 R7 2.90978 0.00002 0.00000 0.00006 0.00006 2.90983 R8 2.07156 -0.00003 0.00000 -0.00009 -0.00009 2.07147 R9 2.07141 0.00001 0.00000 0.00002 0.00002 2.07143 R10 2.88787 0.00000 0.00000 0.00000 0.00000 2.88787 R11 2.06649 0.00000 0.00000 0.00000 0.00000 2.06649 R12 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R13 2.06398 -0.00000 0.00000 -0.00000 -0.00000 2.06398 R14 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 R15 2.06679 -0.00000 0.00000 -0.00000 -0.00000 2.06679 R16 2.88787 0.00000 0.00000 0.00000 0.00000 2.88787 R17 2.06649 0.00000 0.00000 0.00000 0.00000 2.06649 R18 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R19 2.06679 -0.00000 0.00000 -0.00000 -0.00000 2.06679 R20 2.06398 -0.00000 0.00000 -0.00000 -0.00000 2.06398 R21 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A1 1.98302 0.00000 0.00000 -0.00001 -0.00001 1.98301 A2 1.90674 0.00000 0.00000 0.00003 0.00003 1.90678 A3 1.90675 -0.00000 0.00000 -0.00004 -0.00004 1.90671 A4 1.90658 0.00000 0.00000 0.00002 0.00002 1.90660 A5 1.90644 -0.00000 0.00000 -0.00004 -0.00004 1.90640 A6 1.84958 0.00000 0.00000 0.00003 0.00003 1.84961 A7 1.98302 0.00000 0.00000 -0.00001 -0.00001 1.98301 A8 1.90674 0.00000 0.00000 0.00003 0.00003 1.90678 A9 1.90675 -0.00000 0.00000 -0.00004 -0.00004 1.90671 A10 1.90658 0.00000 0.00000 0.00003 0.00003 1.90660 A11 1.90644 -0.00000 0.00000 -0.00005 -0.00005 1.90640 A12 1.84958 0.00000 0.00000 0.00003 0.00003 1.84961 A13 1.96198 0.00000 0.00000 0.00000 0.00000 1.96199 A14 1.89971 0.00000 0.00000 0.00005 0.00005 1.89976 A15 1.89978 -0.00000 0.00000 -0.00003 -0.00003 1.89975 A16 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A17 1.92126 0.00000 0.00000 -0.00001 -0.00001 1.92125 A18 1.85660 -0.00000 0.00000 -0.00001 -0.00001 1.85659 A19 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A20 1.94267 0.00000 0.00000 0.00001 0.00001 1.94268 A21 1.94271 -0.00000 0.00000 -0.00001 -0.00001 1.94270 A22 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87857 A23 1.87859 -0.00000 0.00000 -0.00000 -0.00000 1.87859 A24 1.87796 -0.00000 0.00000 -0.00000 -0.00000 1.87796 A25 1.96198 0.00000 0.00000 0.00000 0.00000 1.96199 A26 1.89971 0.00000 0.00000 0.00005 0.00005 1.89976 A27 1.89978 -0.00000 0.00000 -0.00003 -0.00003 1.89975 A28 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A29 1.92126 0.00000 0.00000 -0.00001 -0.00001 1.92125 A30 1.85660 -0.00000 0.00000 -0.00001 -0.00001 1.85659 A31 1.94271 -0.00000 0.00000 -0.00001 -0.00001 1.94270 A32 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A33 1.94267 0.00000 0.00000 0.00001 0.00001 1.94268 A34 1.87859 -0.00000 0.00000 -0.00000 -0.00000 1.87859 A35 1.87796 -0.00000 0.00000 -0.00000 -0.00000 1.87796 A36 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87857 A37 3.12201 -0.00000 0.00000 -0.00010 -0.00010 3.12191 A38 3.12201 -0.00000 0.00000 -0.00035 -0.00035 3.12166 A39 3.13779 0.00000 0.00000 0.00001 0.00001 3.13780 A40 3.14539 -0.00000 0.00000 -0.00002 -0.00002 3.14537 D1 1.78202 -0.00000 0.00000 -0.00009 -0.00009 1.78194 D2 -2.36846 -0.00000 0.00000 -0.00013 -0.00013 -2.36859 D3 -0.34703 0.00000 0.00000 0.00001 0.00001 -0.34702 D4 -2.36846 -0.00000 0.00000 0.00001 0.00001 -2.36845 D5 -0.23576 -0.00000 0.00000 -0.00003 -0.00003 -0.23579 D6 1.78568 0.00000 0.00000 0.00011 0.00011 1.78578 D7 -0.34703 0.00000 0.00000 0.00004 0.00004 -0.34699 D8 1.78568 0.00000 0.00000 -0.00001 -0.00001 1.78567 D9 -2.47608 0.00000 0.00000 0.00013 0.00013 -2.47594 D10 3.14076 0.00000 0.00000 -0.00001 -0.00001 3.14074 D11 -1.00919 0.00000 0.00000 0.00002 0.00002 -1.00917 D12 1.00754 0.00000 0.00000 0.00002 0.00002 1.00756 D13 1.00700 -0.00000 0.00000 -0.00007 -0.00007 1.00693 D14 3.14024 -0.00000 0.00000 -0.00004 -0.00004 3.14020 D15 -1.12622 -0.00000 0.00000 -0.00004 -0.00004 -1.12625 D16 -1.00876 -0.00000 0.00000 -0.00010 -0.00010 -1.00886 D17 1.12447 -0.00000 0.00000 -0.00007 -0.00007 1.12441 D18 3.14120 -0.00000 0.00000 -0.00007 -0.00007 3.14114 D19 3.14076 0.00000 0.00000 -0.00001 -0.00001 3.14074 D20 -1.00919 0.00000 0.00000 0.00002 0.00002 -1.00917 D21 1.00754 0.00000 0.00000 0.00002 0.00002 1.00756 D22 1.00700 -0.00000 0.00000 -0.00007 -0.00007 1.00693 D23 3.14024 -0.00000 0.00000 -0.00004 -0.00004 3.14020 D24 -1.12622 -0.00000 0.00000 -0.00004 -0.00004 -1.12626 D25 -1.00876 -0.00000 0.00000 -0.00010 -0.00010 -1.00886 D26 1.12447 -0.00000 0.00000 -0.00007 -0.00007 1.12441 D27 3.14120 -0.00000 0.00000 -0.00007 -0.00007 3.14114 D28 3.14143 0.00000 0.00000 0.00003 0.00003 3.14146 D29 -1.04767 0.00000 0.00000 0.00004 0.00004 -1.04762 D30 1.04729 0.00000 0.00000 0.00004 0.00004 1.04733 D31 1.02047 -0.00000 0.00000 -0.00003 -0.00003 1.02044 D32 3.11456 -0.00000 0.00000 -0.00002 -0.00002 3.11454 D33 -1.07367 -0.00000 0.00000 -0.00002 -0.00002 -1.07369 D34 -1.02074 -0.00000 0.00000 -0.00001 -0.00001 -1.02075 D35 1.07334 -0.00000 0.00000 -0.00000 -0.00000 1.07334 D36 -3.11488 -0.00000 0.00000 -0.00000 -0.00000 -3.11489 D37 1.04729 0.00000 0.00000 0.00004 0.00004 1.04733 D38 3.14143 0.00000 0.00000 0.00003 0.00003 3.14147 D39 -1.04767 0.00000 0.00000 0.00004 0.00004 -1.04762 D40 -1.07367 -0.00000 0.00000 -0.00002 -0.00002 -1.07369 D41 1.02047 -0.00000 0.00000 -0.00003 -0.00003 1.02044 D42 3.11456 -0.00000 0.00000 -0.00002 -0.00002 3.11454 D43 -3.11488 -0.00000 0.00000 -0.00000 -0.00000 -3.11489 D44 -1.02074 -0.00000 0.00000 -0.00001 -0.00001 -1.02075 D45 1.07334 -0.00000 0.00000 0.00000 0.00000 1.07334 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-6.491476D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4623 -DE/DX = 0.0 ! ! R2 R(1,14) 1.5398 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2027 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4623 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5398 -DE/DX = 0.0 ! ! R8 R(4,12) 1.0962 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0961 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5282 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0935 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0935 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0937 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0937 -DE/DX = 0.0 ! ! R16 R(14,15) 1.5282 -DE/DX = 0.0 ! ! R17 R(14,19) 1.0935 -DE/DX = 0.0 ! ! R18 R(14,20) 1.0935 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0937 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0922 -DE/DX = 0.0 ! ! R21 R(15,18) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,14) 113.6184 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.2484 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.2486 -DE/DX = 0.0 ! ! A4 A(14,1,21) 109.2387 -DE/DX = 0.0 ! ! A5 A(14,1,22) 109.2311 -DE/DX = 0.0 ! ! A6 A(21,1,22) 105.9728 -DE/DX = 0.0 ! ! A7 A(3,4,5) 113.6184 -DE/DX = 0.0 ! ! A8 A(3,4,12) 109.2484 -DE/DX = 0.0 ! ! A9 A(3,4,13) 109.2486 -DE/DX = 0.0 ! ! A10 A(5,4,12) 109.2387 -DE/DX = 0.0 ! ! A11 A(5,4,13) 109.2311 -DE/DX = 0.0 ! ! A12 A(12,4,13) 105.9728 -DE/DX = 0.0 ! ! A13 A(4,5,6) 112.4132 -DE/DX = 0.0 ! ! A14 A(4,5,10) 108.8454 -DE/DX = 0.0 ! ! A15 A(4,5,11) 108.8494 -DE/DX = 0.0 ! ! A16 A(6,5,10) 110.0831 -DE/DX = 0.0 ! ! A17 A(6,5,11) 110.08 -DE/DX = 0.0 ! ! A18 A(10,5,11) 106.3753 -DE/DX = 0.0 ! ! A19 A(5,6,7) 111.17 -DE/DX = 0.0 ! ! A20 A(5,6,8) 111.307 -DE/DX = 0.0 ! ! A21 A(5,6,9) 111.3088 -DE/DX = 0.0 ! ! A22 A(7,6,8) 107.6337 -DE/DX = 0.0 ! ! A23 A(7,6,9) 107.6352 -DE/DX = 0.0 ! ! A24 A(8,6,9) 107.5991 -DE/DX = 0.0 ! ! A25 A(1,14,15) 112.4132 -DE/DX = 0.0 ! ! A26 A(1,14,19) 108.8454 -DE/DX = 0.0 ! ! A27 A(1,14,20) 108.8494 -DE/DX = 0.0 ! ! A28 A(15,14,19) 110.0831 -DE/DX = 0.0 ! ! A29 A(15,14,20) 110.08 -DE/DX = 0.0 ! ! A30 A(19,14,20) 106.3753 -DE/DX = 0.0 ! ! A31 A(14,15,16) 111.3088 -DE/DX = 0.0 ! ! A32 A(14,15,17) 111.17 -DE/DX = 0.0 ! ! A33 A(14,15,18) 111.307 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.6352 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.5991 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.6337 -DE/DX = 0.0 ! ! A37 L(1,2,3,20,-1) 178.8779 -DE/DX = 0.0 ! ! A38 L(2,3,4,11,-1) 178.8779 -DE/DX = 0.0 ! ! A39 L(1,2,3,20,-2) 179.7823 -DE/DX = 0.0 ! ! A40 L(2,3,4,11,-2) 180.2177 -DE/DX = 0.0 ! ! D1 D(14,1,4,5) 102.1024 -DE/DX = 0.0 ! ! D2 D(14,1,4,12) -135.7028 -DE/DX = 0.0 ! ! D3 D(14,1,4,13) -19.8831 -DE/DX = 0.0 ! ! D4 D(21,1,4,5) -135.7028 -DE/DX = 0.0 ! ! D5 D(21,1,4,12) -13.508 -DE/DX = 0.0 ! ! D6 D(21,1,4,13) 102.3117 -DE/DX = 0.0 ! ! D7 D(22,1,4,5) -19.8831 -DE/DX = 0.0 ! ! D8 D(22,1,4,12) 102.3117 -DE/DX = 0.0 ! ! D9 D(22,1,4,13) -141.8687 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 179.9521 -DE/DX = 0.0 ! ! D11 D(2,1,14,19) -57.8223 -DE/DX = 0.0 ! ! D12 D(2,1,14,20) 57.7278 -DE/DX = 0.0 ! ! D13 D(21,1,14,15) 57.6969 -DE/DX = 0.0 ! ! D14 D(21,1,14,19) 179.9224 -DE/DX = 0.0 ! ! D15 D(21,1,14,20) -64.5275 -DE/DX = 0.0 ! ! D16 D(22,1,14,15) -57.7979 -DE/DX = 0.0 ! ! D17 D(22,1,14,19) 64.4276 -DE/DX = 0.0 ! ! D18 D(22,1,14,20) 179.9777 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 179.9521 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -57.8223 -DE/DX = 0.0 ! ! D21 D(3,4,5,11) 57.7278 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 57.6969 -DE/DX = 0.0 ! ! D23 D(12,4,5,10) 179.9224 -DE/DX = 0.0 ! ! D24 D(12,4,5,11) -64.5275 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -57.7979 -DE/DX = 0.0 ! ! D26 D(13,4,5,10) 64.4276 -DE/DX = 0.0 ! ! D27 D(13,4,5,11) 179.9777 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 179.9908 -DE/DX = 0.0 ! ! D29 D(4,5,6,8) -60.0269 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 60.0053 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 58.4687 -DE/DX = 0.0 ! ! D32 D(10,5,6,8) 178.4511 -DE/DX = 0.0 ! ! D33 D(10,5,6,9) -61.5168 -DE/DX = 0.0 ! ! D34 D(11,5,6,7) -58.4843 -DE/DX = 0.0 ! ! D35 D(11,5,6,8) 61.4981 -DE/DX = 0.0 ! ! D36 D(11,5,6,9) -178.4697 -DE/DX = 0.0 ! ! D37 D(1,14,15,16) 60.0053 -DE/DX = 0.0 ! ! D38 D(1,14,15,17) 179.9908 -DE/DX = 0.0 ! ! D39 D(1,14,15,18) -60.0269 -DE/DX = 0.0 ! ! D40 D(19,14,15,16) -61.5168 -DE/DX = 0.0 ! ! D41 D(19,14,15,17) 58.4687 -DE/DX = 0.0 ! ! D42 D(19,14,15,18) 178.4511 -DE/DX = 0.0 ! ! D43 D(20,14,15,16) -178.4697 -DE/DX = 0.0 ! ! D44 D(20,14,15,17) -58.4843 -DE/DX = 0.0 ! ! D45 D(20,14,15,18) 61.4981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.000000 2 6 0 1.418376 -0.011573 -0.355573 3 6 0 2.579446 -0.011583 -0.669163 4 6 0 3.997822 -0.000032 -1.024738 5 6 0 4.856460 0.890401 -0.107778 6 6 0 6.332669 0.881376 -0.502883 7 1 0 6.922241 1.518765 0.159735 8 1 0 6.751702 -0.127539 -0.451332 9 1 0 6.472913 1.245896 -1.524467 10 1 0 4.465436 1.911140 -0.139678 11 1 0 4.742025 0.548544 0.924617 12 1 0 4.385292 -1.025161 -0.998647 13 1 0 4.107653 0.337645 -2.061774 14 6 0 -0.858658 0.890277 -0.917092 15 6 0 -2.334867 0.881278 -0.521986 16 1 0 -2.475119 1.245947 0.499544 17 1 0 -2.924453 1.518556 -1.184699 18 1 0 -2.753877 -0.127654 -0.573387 19 1 0 -0.467656 1.911030 -0.885344 20 1 0 -0.744215 0.548270 -1.949436 21 1 0 -0.387447 -1.025142 -0.025939 22 1 0 -0.109839 0.337828 1.036986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462312 0.000000 3 C 2.664856 1.202673 0.000000 4 C 4.127065 2.664856 1.462312 0.000000 5 C 4.938586 3.563058 2.512672 1.539787 0.000000 6 C 6.413456 4.996932 3.861568 2.549651 1.528196 7 H 7.088694 5.735853 4.678558 3.501706 2.175743 8 H 6.767972 5.335446 4.179547 2.815832 2.178571 9 H 6.765712 5.338154 4.179938 2.815695 2.178602 10 H 4.859227 3.609434 2.744846 2.157446 1.093538 11 H 4.862368 3.605449 2.744198 2.157489 1.093527 12 H 4.612921 3.200546 2.096897 1.096223 2.164492 13 H 4.608441 3.203948 2.096841 1.096144 2.164336 14 C 1.539787 2.512672 3.563058 4.938586 5.772137 15 C 2.549651 3.861568 4.996932 6.413456 7.203251 16 H 2.815695 4.179938 5.338154 6.765712 7.365277 17 H 3.501706 4.678558 5.735853 7.088694 7.880161 18 H 2.815832 4.179547 5.335446 6.767972 7.692234 19 H 2.157446 2.744846 3.609434 4.859227 5.476542 20 H 2.157489 2.744198 3.605449 4.862368 5.905618 21 H 1.096223 2.096897 3.200546 4.612921 5.583419 22 H 1.096144 2.096841 3.203948 4.608441 5.126397 6 7 8 9 10 6 C 0.000000 7 H 1.092210 0.000000 8 H 1.093689 1.764314 0.000000 9 H 1.093699 1.764338 1.765125 0.000000 10 H 2.163074 2.505892 3.079018 2.527875 0.000000 11 H 2.163026 2.505936 2.527672 3.079007 1.750969 12 H 2.770008 3.774853 2.589435 3.129273 3.060411 13 H 2.770646 3.775189 3.130641 2.589995 2.509651 14 C 7.203251 7.880161 7.692234 7.365277 5.476542 15 C 8.667557 9.304041 9.142671 8.872142 6.888461 16 H 8.872142 9.407458 9.376825 9.174088 7.001599 17 H 9.304041 9.938052 9.842531 9.407458 7.473730 18 H 9.142671 9.842531 9.506363 9.376825 7.514204 19 H 6.888461 7.473730 7.514204 7.001599 4.989130 20 H 7.230890 8.010307 7.673970 7.263210 5.680942 21 H 7.001589 7.741930 7.207919 7.380226 5.673197 22 H 6.646243 7.184311 7.036504 7.121674 4.979255 11 12 13 14 15 11 H 0.000000 12 H 2.510528 0.000000 13 H 3.060300 1.750589 0.000000 14 C 5.905618 5.583419 5.126397 0.000000 15 C 7.230890 7.001589 6.646243 1.528196 0.000000 16 H 7.263210 7.380226 7.121674 2.178602 1.093699 17 H 8.010307 7.741930 7.184311 2.175743 1.092210 18 H 7.673970 7.207919 7.036504 2.178571 1.093689 19 H 5.680942 5.673197 4.979255 1.093538 2.163074 20 H 6.193466 5.448993 4.857737 1.093527 2.163026 21 H 5.448993 4.870852 5.119349 2.164492 2.770008 22 H 4.857737 5.119349 5.233502 2.164336 2.770646 16 17 18 19 20 16 H 0.000000 17 H 1.764338 0.000000 18 H 1.765125 1.764314 0.000000 19 H 2.527875 2.505892 3.079018 0.000000 20 H 3.079007 2.505936 2.527672 1.750969 0.000000 21 H 3.129273 3.774853 2.589435 3.060411 2.510528 22 H 2.589995 3.775189 3.130641 2.509651 3.060300 21 22 21 H 0.000000 22 H 1.750589 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.998911 -0.482865 -0.512405 2 6 0 0.580535 -0.494454 -0.156832 3 6 0 -0.580535 -0.494477 0.156758 4 6 0 -1.998911 -0.482941 0.512333 5 6 0 -2.857559 0.407482 -0.404627 6 6 0 -4.333768 0.398441 -0.009522 7 1 0 -4.923347 1.035823 -0.672140 8 1 0 -4.752790 -0.610479 -0.061073 9 1 0 -4.474016 0.762959 1.012062 10 1 0 -2.466546 1.428226 -0.372727 11 1 0 -2.743120 0.065627 -1.437022 12 1 0 -2.386370 -1.508074 0.486242 13 1 0 -2.108746 -0.145265 1.549369 14 6 0 2.857559 0.407422 0.404687 15 6 0 4.333768 0.398439 0.009581 16 1 0 4.474016 0.763110 -1.011949 17 1 0 4.923347 1.035723 0.672294 18 1 0 4.752790 -0.610488 0.060982 19 1 0 2.466546 1.428170 0.372939 20 1 0 2.743120 0.065413 1.437032 21 1 0 2.386370 -1.508002 -0.486466 22 1 0 2.108746 -0.145035 -1.549391 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0867155 0.5281484 0.5235022 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C8H14\ESSELMAN\21-Jan-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H14 4-octyne C2\\0,1\C,0.,0. ,0.\C,1.418376,-0.011573,-0.355573\C,2.57944626,-0.01158338,-0.6691632 9\C,3.997822,-0.00003167,-1.024738\C,4.85646,0.890401,-0.107778\C,6.33 2669,0.881376,-0.502883\H,6.922241,1.518765,0.159735\H,6.751702,-0.127 539,-0.451332\H,6.472913,1.245896,-1.524467\H,4.465436,1.91114,-0.1396 78\H,4.742025,0.548544,0.924617\H,4.385292,-1.025161,-0.998647\H,4.107 653,0.337645,-2.061774\C,-0.8586578,0.89027734,-0.91709228\C,-2.334866 6,0.88127821,-0.52198594\H,-2.47511871,1.24594686,0.4995439\H,-2.92445 277,1.51855566,-1.18469862\H,-2.75387716,-0.12765375,-0.57338705\H,-0. 4676565,1.91102976,-0.88534392\H,-0.7442152,0.54826952,-1.94943648\H,- 0.38744721,-1.02514181,-0.02593871\H,-0.10983851,0.33782829,1.03698582 \\Version=ES64L-G16RevC.01\State=1-A\HF=-313.3317127\RMSD=1.979e-09\RM SF=1.135e-05\Dipole=-0.0000008,0.0809581,-0.0000061\Quadrupole=2.54541 2,-1.3305018,-1.2149103,0.0000038,-0.5272321,0.0000027\PG=C01 [X(C8H14 )]\\@ The archive entry for this job was punched. A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 4 minutes 9.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 10.7 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 21 19:46:06 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199644/Gau-619953.chk" ----------------- C8H14 4-octyne C2 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,1.418376,-0.011573,-0.355573 C,0,2.57944626,-0.01158338,-0.66916329 C,0,3.997822,-0.00003167,-1.024738 C,0,4.85646,0.890401,-0.107778 C,0,6.332669,0.881376,-0.502883 H,0,6.922241,1.518765,0.159735 H,0,6.751702,-0.127539,-0.451332 H,0,6.472913,1.245896,-1.524467 H,0,4.465436,1.91114,-0.139678 H,0,4.742025,0.548544,0.924617 H,0,4.385292,-1.025161,-0.998647 H,0,4.107653,0.337645,-2.061774 C,0,-0.8586578,0.89027734,-0.91709228 C,0,-2.3348666,0.88127821,-0.52198594 H,0,-2.47511871,1.24594686,0.4995439 H,0,-2.92445277,1.51855566,-1.18469862 H,0,-2.75387716,-0.12765375,-0.57338705 H,0,-0.4676565,1.91102976,-0.88534392 H,0,-0.7442152,0.54826952,-1.94943648 H,0,-0.38744721,-1.02514181,-0.02593871 H,0,-0.10983851,0.33782829,1.03698582 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4623 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.5398 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0962 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0961 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2027 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4623 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.5398 calculate D2E/DX2 analytically ! ! R8 R(4,12) 1.0962 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0961 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5282 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0922 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0937 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.0937 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.5282 calculate D2E/DX2 analytically ! ! R17 R(14,19) 1.0935 calculate D2E/DX2 analytically ! ! R18 R(14,20) 1.0935 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0937 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0922 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 113.6184 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.2484 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.2486 calculate D2E/DX2 analytically ! ! A4 A(14,1,21) 109.2387 calculate D2E/DX2 analytically ! ! A5 A(14,1,22) 109.2311 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 105.9728 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 113.6184 calculate D2E/DX2 analytically ! ! A8 A(3,4,12) 109.2484 calculate D2E/DX2 analytically ! ! A9 A(3,4,13) 109.2486 calculate D2E/DX2 analytically ! ! A10 A(5,4,12) 109.2387 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 109.2311 calculate D2E/DX2 analytically ! ! A12 A(12,4,13) 105.9728 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 112.4132 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 108.8454 calculate D2E/DX2 analytically ! ! A15 A(4,5,11) 108.8494 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 110.0831 calculate D2E/DX2 analytically ! ! A17 A(6,5,11) 110.08 calculate D2E/DX2 analytically ! ! A18 A(10,5,11) 106.3753 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 111.17 calculate D2E/DX2 analytically ! ! A20 A(5,6,8) 111.307 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 111.3088 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 107.6337 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 107.6352 calculate D2E/DX2 analytically ! ! A24 A(8,6,9) 107.5991 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 112.4132 calculate D2E/DX2 analytically ! ! A26 A(1,14,19) 108.8454 calculate D2E/DX2 analytically ! ! A27 A(1,14,20) 108.8494 calculate D2E/DX2 analytically ! ! A28 A(15,14,19) 110.0831 calculate D2E/DX2 analytically ! ! A29 A(15,14,20) 110.08 calculate D2E/DX2 analytically ! ! A30 A(19,14,20) 106.3753 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 111.3088 calculate D2E/DX2 analytically ! ! A32 A(14,15,17) 111.17 calculate D2E/DX2 analytically ! ! A33 A(14,15,18) 111.307 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.6352 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.5991 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.6337 calculate D2E/DX2 analytically ! ! A37 L(1,2,3,20,-1) 178.8779 calculate D2E/DX2 analytically ! ! A38 L(2,3,4,11,-1) 178.8779 calculate D2E/DX2 analytically ! ! A39 L(1,2,3,20,-2) 179.7823 calculate D2E/DX2 analytically ! ! A40 L(2,3,4,11,-2) 180.2177 calculate D2E/DX2 analytically ! ! D1 D(14,1,4,5) 102.1024 calculate D2E/DX2 analytically ! ! D2 D(14,1,4,12) -135.7028 calculate D2E/DX2 analytically ! ! D3 D(14,1,4,13) -19.8831 calculate D2E/DX2 analytically ! ! D4 D(21,1,4,5) -135.7028 calculate D2E/DX2 analytically ! ! D5 D(21,1,4,12) -13.508 calculate D2E/DX2 analytically ! ! D6 D(21,1,4,13) 102.3117 calculate D2E/DX2 analytically ! ! D7 D(22,1,4,5) -19.8831 calculate D2E/DX2 analytically ! ! D8 D(22,1,4,12) 102.3117 calculate D2E/DX2 analytically ! ! D9 D(22,1,4,13) -141.8687 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 179.9521 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,19) -57.8223 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,20) 57.7278 calculate D2E/DX2 analytically ! ! D13 D(21,1,14,15) 57.6969 calculate D2E/DX2 analytically ! ! D14 D(21,1,14,19) 179.9224 calculate D2E/DX2 analytically ! ! D15 D(21,1,14,20) -64.5275 calculate D2E/DX2 analytically ! ! D16 D(22,1,14,15) -57.7979 calculate D2E/DX2 analytically ! ! D17 D(22,1,14,19) 64.4276 calculate D2E/DX2 analytically ! ! D18 D(22,1,14,20) 179.9777 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 179.9521 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) -57.8223 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,11) 57.7278 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) 57.6969 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,10) 179.9224 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,11) -64.5275 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) -57.7979 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,10) 64.4276 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,11) 179.9777 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) 179.9908 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,8) -60.0269 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,9) 60.0053 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,7) 58.4687 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,8) 178.4511 calculate D2E/DX2 analytically ! ! D33 D(10,5,6,9) -61.5168 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,7) -58.4843 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,8) 61.4981 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,9) -178.4697 calculate D2E/DX2 analytically ! ! D37 D(1,14,15,16) 60.0053 calculate D2E/DX2 analytically ! ! D38 D(1,14,15,17) 179.9908 calculate D2E/DX2 analytically ! ! D39 D(1,14,15,18) -60.0269 calculate D2E/DX2 analytically ! ! D40 D(19,14,15,16) -61.5168 calculate D2E/DX2 analytically ! ! D41 D(19,14,15,17) 58.4687 calculate D2E/DX2 analytically ! ! D42 D(19,14,15,18) 178.4511 calculate D2E/DX2 analytically ! ! D43 D(20,14,15,16) -178.4697 calculate D2E/DX2 analytically ! ! D44 D(20,14,15,17) -58.4843 calculate D2E/DX2 analytically ! ! D45 D(20,14,15,18) 61.4981 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.000000 2 6 0 1.418376 -0.011573 -0.355573 3 6 0 2.579446 -0.011583 -0.669163 4 6 0 3.997822 -0.000032 -1.024738 5 6 0 4.856460 0.890401 -0.107778 6 6 0 6.332669 0.881376 -0.502883 7 1 0 6.922241 1.518765 0.159735 8 1 0 6.751702 -0.127539 -0.451332 9 1 0 6.472913 1.245896 -1.524467 10 1 0 4.465436 1.911140 -0.139678 11 1 0 4.742025 0.548544 0.924617 12 1 0 4.385292 -1.025161 -0.998647 13 1 0 4.107653 0.337645 -2.061774 14 6 0 -0.858658 0.890277 -0.917092 15 6 0 -2.334867 0.881278 -0.521986 16 1 0 -2.475119 1.245947 0.499544 17 1 0 -2.924453 1.518556 -1.184699 18 1 0 -2.753877 -0.127654 -0.573387 19 1 0 -0.467656 1.911030 -0.885344 20 1 0 -0.744215 0.548270 -1.949436 21 1 0 -0.387447 -1.025142 -0.025939 22 1 0 -0.109839 0.337828 1.036986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462312 0.000000 3 C 2.664856 1.202673 0.000000 4 C 4.127065 2.664856 1.462312 0.000000 5 C 4.938586 3.563058 2.512672 1.539787 0.000000 6 C 6.413456 4.996932 3.861568 2.549651 1.528196 7 H 7.088694 5.735853 4.678558 3.501706 2.175743 8 H 6.767972 5.335446 4.179547 2.815832 2.178571 9 H 6.765712 5.338154 4.179938 2.815695 2.178602 10 H 4.859227 3.609434 2.744846 2.157446 1.093538 11 H 4.862368 3.605449 2.744198 2.157489 1.093527 12 H 4.612921 3.200546 2.096897 1.096223 2.164492 13 H 4.608441 3.203948 2.096841 1.096144 2.164336 14 C 1.539787 2.512672 3.563058 4.938586 5.772137 15 C 2.549651 3.861568 4.996932 6.413456 7.203251 16 H 2.815695 4.179938 5.338154 6.765712 7.365277 17 H 3.501706 4.678558 5.735853 7.088694 7.880161 18 H 2.815832 4.179547 5.335446 6.767972 7.692234 19 H 2.157446 2.744846 3.609434 4.859227 5.476542 20 H 2.157489 2.744198 3.605449 4.862368 5.905618 21 H 1.096223 2.096897 3.200546 4.612921 5.583419 22 H 1.096144 2.096841 3.203948 4.608441 5.126397 6 7 8 9 10 6 C 0.000000 7 H 1.092210 0.000000 8 H 1.093689 1.764314 0.000000 9 H 1.093699 1.764338 1.765125 0.000000 10 H 2.163074 2.505892 3.079018 2.527875 0.000000 11 H 2.163026 2.505936 2.527672 3.079007 1.750969 12 H 2.770008 3.774853 2.589435 3.129273 3.060411 13 H 2.770646 3.775189 3.130641 2.589995 2.509651 14 C 7.203251 7.880161 7.692234 7.365277 5.476542 15 C 8.667557 9.304041 9.142671 8.872142 6.888461 16 H 8.872142 9.407458 9.376825 9.174088 7.001599 17 H 9.304041 9.938052 9.842531 9.407458 7.473730 18 H 9.142671 9.842531 9.506363 9.376825 7.514204 19 H 6.888461 7.473730 7.514204 7.001599 4.989130 20 H 7.230890 8.010307 7.673970 7.263210 5.680942 21 H 7.001589 7.741930 7.207919 7.380226 5.673197 22 H 6.646243 7.184311 7.036504 7.121674 4.979255 11 12 13 14 15 11 H 0.000000 12 H 2.510528 0.000000 13 H 3.060300 1.750589 0.000000 14 C 5.905618 5.583419 5.126397 0.000000 15 C 7.230890 7.001589 6.646243 1.528196 0.000000 16 H 7.263210 7.380226 7.121674 2.178602 1.093699 17 H 8.010307 7.741930 7.184311 2.175743 1.092210 18 H 7.673970 7.207919 7.036504 2.178571 1.093689 19 H 5.680942 5.673197 4.979255 1.093538 2.163074 20 H 6.193466 5.448993 4.857737 1.093527 2.163026 21 H 5.448993 4.870852 5.119349 2.164492 2.770008 22 H 4.857737 5.119349 5.233502 2.164336 2.770646 16 17 18 19 20 16 H 0.000000 17 H 1.764338 0.000000 18 H 1.765125 1.764314 0.000000 19 H 2.527875 2.505892 3.079018 0.000000 20 H 3.079007 2.505936 2.527672 1.750969 0.000000 21 H 3.129273 3.774853 2.589435 3.060411 2.510528 22 H 2.589995 3.775189 3.130641 2.509651 3.060300 21 22 21 H 0.000000 22 H 1.750589 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.998911 -0.482865 -0.512405 2 6 0 0.580535 -0.494454 -0.156832 3 6 0 -0.580535 -0.494477 0.156758 4 6 0 -1.998911 -0.482941 0.512333 5 6 0 -2.857559 0.407482 -0.404627 6 6 0 -4.333768 0.398441 -0.009522 7 1 0 -4.923347 1.035823 -0.672140 8 1 0 -4.752790 -0.610479 -0.061073 9 1 0 -4.474016 0.762959 1.012062 10 1 0 -2.466546 1.428226 -0.372727 11 1 0 -2.743120 0.065627 -1.437022 12 1 0 -2.386370 -1.508074 0.486242 13 1 0 -2.108746 -0.145265 1.549369 14 6 0 2.857559 0.407422 0.404687 15 6 0 4.333768 0.398439 0.009581 16 1 0 4.474016 0.763110 -1.011949 17 1 0 4.923347 1.035723 0.672294 18 1 0 4.752790 -0.610488 0.060982 19 1 0 2.466546 1.428170 0.372939 20 1 0 2.743120 0.065413 1.437032 21 1 0 2.386370 -1.508002 -0.486466 22 1 0 2.108746 -0.145035 -1.549391 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0867155 0.5281484 0.5235022 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 330.9760129530 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 300 RedAO= T EigKep= 3.99D-06 NBF= 300 NBsUse= 298 1.00D-06 EigRej= 6.27D-07 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199644/Gau-619953.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -313.331712716 A.U. after 1 cycles NFock= 1 Conv=0.77D-09 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 298 NBasis= 300 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 298 NOA= 31 NOB= 31 NVA= 267 NVB= 267 **** Warning!!: The largest alpha MO coefficient is 0.15898147D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.20D-14 1.45D-09 XBig12= 1.01D+02 4.15D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.20D-14 1.45D-09 XBig12= 3.60D+01 1.51D+00. 66 vectors produced by pass 2 Test12= 1.20D-14 1.45D-09 XBig12= 7.03D-01 9.51D-02. 66 vectors produced by pass 3 Test12= 1.20D-14 1.45D-09 XBig12= 1.62D-03 4.18D-03. 66 vectors produced by pass 4 Test12= 1.20D-14 1.45D-09 XBig12= 2.81D-06 1.58D-04. 33 vectors produced by pass 5 Test12= 1.20D-14 1.45D-09 XBig12= 3.49D-09 7.36D-06. 8 vectors produced by pass 6 Test12= 1.20D-14 1.45D-09 XBig12= 4.04D-12 3.68D-07. 1 vectors produced by pass 7 Test12= 1.20D-14 1.45D-09 XBig12= 4.50D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 372 with 69 vectors. Isotropic polarizability for W= 0.000000 99.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18729 -10.18728 -10.17040 -10.17040 -10.16089 Alpha occ. eigenvalues -- -10.16088 -10.15438 -10.15196 -0.81134 -0.79982 Alpha occ. eigenvalues -- -0.74642 -0.71156 -0.66793 -0.60268 -0.59596 Alpha occ. eigenvalues -- -0.49278 -0.47268 -0.47180 -0.46017 -0.42151 Alpha occ. eigenvalues -- -0.41892 -0.40205 -0.40068 -0.37218 -0.36363 Alpha occ. eigenvalues -- -0.35266 -0.35189 -0.34020 -0.33962 -0.25203 Alpha occ. eigenvalues -- -0.25178 Alpha virt. eigenvalues -- 0.00344 0.01078 0.02539 0.02674 0.02910 Alpha virt. eigenvalues -- 0.03712 0.03908 0.04573 0.04972 0.06074 Alpha virt. eigenvalues -- 0.06729 0.06934 0.07483 0.07617 0.07917 Alpha virt. eigenvalues -- 0.08636 0.08705 0.09346 0.09794 0.11309 Alpha virt. eigenvalues -- 0.12297 0.12941 0.13580 0.14653 0.15119 Alpha virt. eigenvalues -- 0.15391 0.16497 0.17104 0.17607 0.17812 Alpha virt. eigenvalues -- 0.18125 0.18356 0.20373 0.21207 0.21741 Alpha virt. eigenvalues -- 0.22281 0.22881 0.23409 0.24372 0.24405 Alpha virt. eigenvalues -- 0.24743 0.25515 0.25532 0.25957 0.26785 Alpha virt. eigenvalues -- 0.28203 0.28525 0.29347 0.29531 0.29820 Alpha virt. eigenvalues -- 0.32737 0.35701 0.39441 0.39719 0.41258 Alpha virt. eigenvalues -- 0.42821 0.43509 0.44483 0.44604 0.46023 Alpha virt. eigenvalues -- 0.48270 0.48677 0.51243 0.51413 0.54380 Alpha virt. eigenvalues -- 0.54599 0.55828 0.56077 0.56911 0.57155 Alpha virt. eigenvalues -- 0.57975 0.58778 0.59654 0.59890 0.60061 Alpha virt. eigenvalues -- 0.60828 0.62071 0.64817 0.64823 0.65414 Alpha virt. eigenvalues -- 0.66208 0.67535 0.68215 0.69121 0.70131 Alpha virt. eigenvalues -- 0.70485 0.71223 0.71356 0.72501 0.72960 Alpha virt. eigenvalues -- 0.73947 0.74161 0.75189 0.75224 0.81449 Alpha virt. eigenvalues -- 0.83963 0.84634 0.85562 0.88668 0.89722 Alpha virt. eigenvalues -- 0.90633 0.91624 0.92213 0.92523 0.95975 Alpha virt. eigenvalues -- 0.96279 0.97568 0.98145 1.01154 1.04197 Alpha virt. eigenvalues -- 1.05455 1.07611 1.10718 1.11648 1.14698 Alpha virt. eigenvalues -- 1.15386 1.19935 1.20595 1.21736 1.22271 Alpha virt. eigenvalues -- 1.23257 1.23903 1.25961 1.26752 1.27767 Alpha virt. eigenvalues -- 1.32605 1.32750 1.35375 1.35572 1.38666 Alpha virt. eigenvalues -- 1.40447 1.44661 1.47089 1.47369 1.48466 Alpha virt. eigenvalues -- 1.51959 1.55518 1.62817 1.65797 1.71327 Alpha virt. eigenvalues -- 1.71339 1.72787 1.74269 1.74282 1.75294 Alpha virt. eigenvalues -- 1.77871 1.80020 1.89228 1.90216 1.96555 Alpha virt. eigenvalues -- 1.97289 1.97736 1.98447 2.05827 2.06390 Alpha virt. eigenvalues -- 2.15226 2.15415 2.15546 2.17106 2.18309 Alpha virt. eigenvalues -- 2.20390 2.21621 2.23272 2.24771 2.29057 Alpha virt. eigenvalues -- 2.29346 2.29801 2.33742 2.33780 2.34807 Alpha virt. eigenvalues -- 2.35154 2.37738 2.37960 2.39696 2.41580 Alpha virt. eigenvalues -- 2.44735 2.45490 2.47750 2.49126 2.51221 Alpha virt. eigenvalues -- 2.55264 2.63522 2.64619 2.66813 2.67097 Alpha virt. eigenvalues -- 2.68594 2.68934 2.71187 2.71921 2.80193 Alpha virt. eigenvalues -- 2.80778 2.84779 2.86569 2.88900 2.92045 Alpha virt. eigenvalues -- 2.96242 2.98262 2.98337 3.01135 3.17375 Alpha virt. eigenvalues -- 3.17641 3.19942 3.21110 3.22249 3.22301 Alpha virt. eigenvalues -- 3.24278 3.25962 3.26630 3.26885 3.28118 Alpha virt. eigenvalues -- 3.28456 3.31906 3.32182 3.39211 3.39557 Alpha virt. eigenvalues -- 3.41796 3.42243 3.42478 3.43438 3.43533 Alpha virt. eigenvalues -- 3.47616 3.48483 3.49824 3.50583 3.53544 Alpha virt. eigenvalues -- 3.54152 3.54791 3.55197 3.56179 3.59431 Alpha virt. eigenvalues -- 3.59606 3.60929 3.61448 3.62051 3.64504 Alpha virt. eigenvalues -- 3.64546 3.68332 3.69639 3.73372 3.77955 Alpha virt. eigenvalues -- 3.82042 3.87435 4.11589 4.14355 4.21643 Alpha virt. eigenvalues -- 4.22042 4.22195 4.22570 4.23060 4.24093 Alpha virt. eigenvalues -- 4.28792 4.29685 4.31955 4.34519 4.43899 Alpha virt. eigenvalues -- 4.44538 4.53829 4.55208 4.92085 23.54320 Alpha virt. eigenvalues -- 23.90660 23.91108 24.03114 24.03610 24.05809 Alpha virt. eigenvalues -- 24.18813 24.77001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.962724 0.040226 -0.023101 -0.456146 0.048390 -0.007753 2 C 0.040226 5.304434 0.631023 -0.023101 -0.003968 -0.010521 3 C -0.023101 0.631023 5.304434 0.040226 0.050427 -0.015663 4 C -0.456146 -0.023101 0.040226 5.962724 0.052269 0.039338 5 C 0.048390 -0.003968 0.050427 0.052269 5.121501 0.147610 6 C -0.007753 -0.010521 -0.015663 0.039338 0.147610 5.185157 7 H 0.000198 0.000230 0.006385 0.012132 -0.045276 0.406335 8 H -0.000257 0.000038 -0.006967 -0.005136 -0.042980 0.424218 9 H -0.000204 -0.000138 -0.008009 -0.003791 -0.044602 0.425449 10 H -0.001955 0.004361 -0.009087 -0.042236 0.432806 -0.042766 11 H -0.002599 0.003405 -0.015299 -0.032964 0.428043 -0.040314 12 H -0.004098 -0.001230 -0.043049 0.431560 -0.059466 -0.005658 13 H -0.007418 -0.002107 -0.072012 0.470666 -0.070388 -0.002175 14 C 0.052269 0.050427 -0.003968 0.048390 -0.001412 0.001258 15 C 0.039338 -0.015663 -0.010521 -0.007753 0.001258 -0.000042 16 H -0.003791 -0.008009 -0.000138 -0.000204 0.000031 -0.000000 17 H 0.012132 0.006385 0.000230 0.000198 -0.000011 0.000001 18 H -0.005136 -0.006967 0.000038 -0.000257 0.000008 -0.000001 19 H -0.042236 -0.009087 0.004361 -0.001955 0.000029 -0.000021 20 H -0.032964 -0.015299 0.003405 -0.002599 0.000525 -0.000002 21 H 0.431560 -0.043049 -0.001230 -0.004098 -0.000483 -0.000048 22 H 0.470666 -0.072012 -0.002107 -0.007418 0.001824 -0.000094 7 8 9 10 11 12 1 C 0.000198 -0.000257 -0.000204 -0.001955 -0.002599 -0.004098 2 C 0.000230 0.000038 -0.000138 0.004361 0.003405 -0.001230 3 C 0.006385 -0.006967 -0.008009 -0.009087 -0.015299 -0.043049 4 C 0.012132 -0.005136 -0.003791 -0.042236 -0.032964 0.431560 5 C -0.045276 -0.042980 -0.044602 0.432806 0.428043 -0.059466 6 C 0.406335 0.424218 0.425449 -0.042766 -0.040314 -0.005658 7 H 0.571148 -0.028988 -0.029029 -0.005392 -0.005386 -0.000298 8 H -0.028988 0.578182 -0.036434 0.007795 -0.006955 0.004025 9 H -0.029029 -0.036434 0.578561 -0.006956 0.007802 -0.000253 10 H -0.005392 0.007795 -0.006956 0.595220 -0.040444 0.008525 11 H -0.005386 -0.006955 0.007802 -0.040444 0.595153 -0.008006 12 H -0.000298 0.004025 -0.000253 0.008525 -0.008006 0.596425 13 H -0.000294 -0.000228 0.004037 -0.007785 0.008667 -0.047037 14 C -0.000011 0.000008 0.000031 0.000029 0.000525 -0.000483 15 C 0.000001 -0.000001 -0.000000 -0.000021 -0.000002 -0.000048 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 -0.000000 0.000012 -0.000003 0.000010 20 H 0.000000 -0.000000 -0.000000 -0.000003 -0.000002 0.000001 21 H -0.000000 0.000000 0.000000 0.000010 0.000001 0.000161 22 H 0.000000 -0.000000 0.000000 -0.000018 -0.000030 -0.000022 13 14 15 16 17 18 1 C -0.007418 0.052269 0.039338 -0.003791 0.012132 -0.005136 2 C -0.002107 0.050427 -0.015663 -0.008009 0.006385 -0.006967 3 C -0.072012 -0.003968 -0.010521 -0.000138 0.000230 0.000038 4 C 0.470666 0.048390 -0.007753 -0.000204 0.000198 -0.000257 5 C -0.070388 -0.001412 0.001258 0.000031 -0.000011 0.000008 6 C -0.002175 0.001258 -0.000042 -0.000000 0.000001 -0.000001 7 H -0.000294 -0.000011 0.000001 0.000000 0.000000 0.000000 8 H -0.000228 0.000008 -0.000001 -0.000000 0.000000 -0.000000 9 H 0.004037 0.000031 -0.000000 0.000000 0.000000 -0.000000 10 H -0.007785 0.000029 -0.000021 -0.000000 -0.000000 0.000000 11 H 0.008667 0.000525 -0.000002 -0.000000 0.000000 -0.000000 12 H -0.047037 -0.000483 -0.000048 0.000000 -0.000000 0.000000 13 H 0.595504 0.001824 -0.000094 0.000000 0.000000 -0.000000 14 C 0.001824 5.121501 0.147610 -0.044602 -0.045276 -0.042980 15 C -0.000094 0.147610 5.185157 0.425449 0.406335 0.424218 16 H 0.000000 -0.044602 0.425449 0.578561 -0.029029 -0.036434 17 H 0.000000 -0.045276 0.406335 -0.029029 0.571148 -0.028988 18 H -0.000000 -0.042980 0.424218 -0.036434 -0.028988 0.578182 19 H -0.000018 0.432806 -0.042766 -0.006956 -0.005392 0.007795 20 H -0.000030 0.428043 -0.040314 0.007802 -0.005386 -0.006955 21 H -0.000022 -0.059466 -0.005658 -0.000253 -0.000298 0.004025 22 H -0.000046 -0.070388 -0.002175 0.004037 -0.000294 -0.000228 19 20 21 22 1 C -0.042236 -0.032964 0.431560 0.470666 2 C -0.009087 -0.015299 -0.043049 -0.072012 3 C 0.004361 0.003405 -0.001230 -0.002107 4 C -0.001955 -0.002599 -0.004098 -0.007418 5 C 0.000029 0.000525 -0.000483 0.001824 6 C -0.000021 -0.000002 -0.000048 -0.000094 7 H -0.000000 0.000000 -0.000000 0.000000 8 H 0.000000 -0.000000 0.000000 -0.000000 9 H -0.000000 -0.000000 0.000000 0.000000 10 H 0.000012 -0.000003 0.000010 -0.000018 11 H -0.000003 -0.000002 0.000001 -0.000030 12 H 0.000010 0.000001 0.000161 -0.000022 13 H -0.000018 -0.000030 -0.000022 -0.000046 14 C 0.432806 0.428043 -0.059466 -0.070388 15 C -0.042766 -0.040314 -0.005658 -0.002175 16 H -0.006956 0.007802 -0.000253 0.004037 17 H -0.005392 -0.005386 -0.000298 -0.000294 18 H 0.007795 -0.006955 0.004025 -0.000228 19 H 0.595220 -0.040444 0.008525 -0.007785 20 H -0.040444 0.595153 -0.008006 0.008667 21 H 0.008525 -0.008006 0.596425 -0.047037 22 H -0.007785 0.008667 -0.047037 0.595504 Mulliken charges: 1 1 C -0.469845 2 C 0.170623 3 C 0.170622 4 C -0.469845 5 C -0.016135 6 C -0.504309 7 H 0.118246 8 H 0.113679 9 H 0.113535 10 H 0.107904 11 H 0.108405 12 H 0.128942 13 H 0.128955 14 C -0.016135 15 C -0.504309 16 H 0.113535 17 H 0.118246 18 H 0.113679 19 H 0.107904 20 H 0.108405 21 H 0.128942 22 H 0.128955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.211947 2 C 0.170623 3 C 0.170622 4 C -0.211947 5 C 0.200174 6 C -0.158849 14 C 0.200174 15 C -0.158849 APT charges: 1 1 C 0.190109 2 C -0.138531 3 C -0.138531 4 C 0.190109 5 C 0.117015 6 C 0.071318 7 H -0.035949 8 H -0.026064 9 H -0.025871 10 H -0.034267 11 H -0.034271 12 H -0.042449 13 H -0.041040 14 C 0.117015 15 C 0.071318 16 H -0.025871 17 H -0.035949 18 H -0.026064 19 H -0.034267 20 H -0.034271 21 H -0.042449 22 H -0.041040 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.106620 2 C -0.138531 3 C -0.138531 4 C 0.106620 5 C 0.048478 6 C -0.016567 14 C 0.048478 15 C -0.016567 Electronic spatial extent (au): = 2244.9337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2058 Z= 0.0000 Tot= 0.2058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2979 YY= -52.5111 ZZ= -52.3557 XY= 0.0001 XZ= -0.7091 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4237 YY= -1.7896 ZZ= -1.6341 XY= 0.0001 XZ= -0.7091 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.0259 ZZZ= 0.0004 XYY= -0.0000 XXY= -1.7010 XXZ= -0.0001 XZZ= 0.0000 YZZ= 1.6255 YYZ= -0.0002 XYZ= 0.2239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2904.7533 YYYY= -167.3942 ZZZZ= -142.9138 XXXY= -0.0013 XXXZ= 18.0561 YYYX= -0.0003 YYYZ= -0.0003 ZZZX= -3.4385 ZZZY= -0.0015 XXYY= -491.4678 XXZZ= -494.3008 YYZZ= -54.3604 XXYZ= 0.0002 YYXZ= 1.4446 ZZXY= 0.0005 N-N= 3.309760129530D+02 E-N=-1.387163043776D+03 KE= 3.117790511819D+02 Exact polarizability: 139.675 0.000 79.091 -5.752 -0.000 80.412 Approx polarizability: 165.980 0.001 115.546 -12.693 -0.000 119.140 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7890 -1.3028 -0.0013 -0.0011 -0.0006 4.2833 Low frequencies --- 8.6641 63.7975 64.2395 Diagonal vibrational polarizability: 1.4246527 21.4271168 7.9183638 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 -- 8.6602 63.7974 64.2395 Red. masses -- 2.1912 2.0327 2.2698 Frc consts -- 0.0001 0.0049 0.0055 IR Inten -- 0.0381 0.4538 0.5943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.07 -0.01 -0.02 -0.02 0.03 -0.02 -0.04 2 6 -0.01 0.11 -0.02 -0.00 -0.09 -0.01 0.01 -0.01 -0.12 3 6 0.01 0.11 0.02 0.00 -0.09 0.01 0.01 0.01 -0.12 4 6 0.02 0.10 0.07 0.01 -0.02 0.02 0.03 0.02 -0.04 5 6 -0.06 -0.09 -0.06 0.04 -0.07 -0.07 -0.05 -0.07 -0.04 6 6 -0.04 -0.09 -0.01 0.06 0.15 0.03 0.00 0.04 0.17 7 1 -0.09 -0.24 -0.10 0.09 0.09 -0.06 -0.07 -0.04 0.16 8 1 0.00 -0.12 0.18 -0.04 0.18 0.24 -0.04 0.05 0.38 9 1 -0.02 0.08 -0.07 0.16 0.35 -0.03 0.16 0.20 0.13 10 1 -0.10 -0.07 -0.25 0.15 -0.11 -0.25 -0.01 -0.08 -0.23 11 1 -0.07 -0.27 -0.00 -0.06 -0.25 -0.02 -0.21 -0.21 -0.01 12 1 0.06 0.08 0.26 -0.03 -0.00 0.13 0.04 0.01 0.07 13 1 0.04 0.28 0.01 0.03 0.10 -0.01 0.11 0.10 -0.06 14 6 0.06 -0.09 0.06 -0.04 -0.07 0.07 -0.05 0.07 -0.04 15 6 0.04 -0.09 0.01 -0.06 0.15 -0.03 0.00 -0.04 0.17 16 1 0.02 0.08 0.07 -0.16 0.35 0.03 0.16 -0.20 0.13 17 1 0.09 -0.24 0.10 -0.09 0.09 0.06 -0.07 0.04 0.16 18 1 -0.00 -0.12 -0.18 0.04 0.18 -0.24 -0.04 -0.05 0.38 19 1 0.10 -0.07 0.25 -0.15 -0.11 0.25 -0.01 0.08 -0.23 20 1 0.07 -0.27 0.00 0.06 -0.25 0.02 -0.21 0.21 -0.01 21 1 -0.06 0.08 -0.26 0.03 -0.00 -0.13 0.04 -0.01 0.07 22 1 -0.04 0.28 -0.01 -0.03 0.10 0.01 0.11 -0.10 -0.06 4 5 6 A A A Frequencies -- 117.5360 122.1296 236.2079 Red. masses -- 2.9138 3.0813 1.0836 Frc consts -- 0.0237 0.0271 0.0356 IR Inten -- 0.8193 0.7421 0.1580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 -0.01 -0.05 0.05 -0.18 0.00 -0.02 0.01 2 6 -0.03 0.09 0.09 -0.03 -0.06 -0.10 -0.00 0.00 -0.01 3 6 -0.03 -0.09 0.09 0.03 -0.06 0.10 0.00 0.00 0.01 4 6 -0.06 -0.18 -0.01 0.05 0.05 0.18 -0.00 -0.02 -0.01 5 6 0.04 -0.11 -0.03 0.13 0.02 0.09 0.01 0.04 0.03 6 6 0.04 0.13 -0.02 0.07 -0.02 -0.12 0.00 -0.01 -0.01 7 1 0.13 0.15 -0.07 0.16 -0.00 -0.18 -0.06 -0.32 -0.26 8 1 -0.11 0.18 0.08 0.10 -0.03 -0.23 0.14 -0.08 0.34 9 1 0.10 0.24 -0.05 -0.09 -0.07 -0.12 -0.08 0.34 -0.14 10 1 0.18 -0.17 -0.08 0.10 0.03 0.14 0.00 0.04 0.10 11 1 -0.02 -0.17 -0.02 0.27 0.03 0.10 0.04 0.09 0.02 12 1 -0.03 -0.19 -0.13 -0.02 0.07 0.28 0.00 -0.02 -0.11 13 1 -0.16 -0.26 0.00 0.11 0.15 0.15 -0.02 -0.12 0.02 14 6 0.04 0.11 -0.03 -0.13 0.02 -0.09 -0.01 0.03 -0.03 15 6 0.04 -0.13 -0.02 -0.07 -0.02 0.12 -0.00 -0.01 0.01 16 1 0.10 -0.24 -0.05 0.09 -0.07 0.12 0.08 0.33 0.14 17 1 0.13 -0.15 -0.07 -0.16 -0.00 0.18 0.06 -0.32 0.25 18 1 -0.11 -0.18 0.08 -0.10 -0.03 0.23 -0.13 -0.08 -0.33 19 1 0.18 0.17 -0.08 -0.10 0.03 -0.14 -0.00 0.04 -0.10 20 1 -0.02 0.17 -0.02 -0.27 0.03 -0.10 -0.04 0.09 -0.02 21 1 -0.03 0.19 -0.13 0.02 0.07 -0.28 -0.00 -0.02 0.11 22 1 -0.16 0.26 0.00 -0.11 0.15 -0.15 0.02 -0.12 -0.02 7 8 9 A A A Frequencies -- 236.2311 279.1005 294.3105 Red. masses -- 1.0819 2.9616 3.1076 Frc consts -- 0.0356 0.1359 0.1586 IR Inten -- 0.0611 6.3700 0.7286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.02 -0.01 -0.12 -0.04 -0.04 0.01 0.06 2 6 0.00 -0.00 -0.00 -0.03 0.20 -0.10 -0.02 0.09 -0.05 3 6 0.00 0.00 -0.00 0.03 0.20 0.10 0.02 0.09 0.05 4 6 -0.00 -0.02 -0.02 0.01 -0.12 0.04 0.04 0.01 -0.06 5 6 0.01 0.04 0.03 0.01 -0.11 0.05 0.13 0.02 -0.09 6 6 -0.00 -0.01 -0.01 -0.02 0.06 -0.04 0.20 -0.08 0.07 7 1 -0.07 -0.32 -0.25 0.14 0.17 -0.08 0.03 -0.11 0.20 8 1 0.14 -0.09 0.34 -0.17 0.13 -0.10 0.29 -0.12 0.09 9 1 -0.08 0.33 -0.14 -0.05 0.06 -0.05 0.34 -0.15 0.11 10 1 -0.01 0.05 0.09 0.08 -0.14 0.05 0.13 0.02 -0.08 11 1 0.03 0.10 0.01 0.03 -0.12 0.06 0.11 0.01 -0.09 12 1 -0.00 -0.01 -0.11 0.22 -0.20 -0.18 0.08 -0.00 -0.17 13 1 -0.02 -0.10 0.01 -0.16 -0.31 0.08 -0.09 -0.06 -0.06 14 6 0.01 -0.04 0.03 -0.01 -0.11 -0.05 -0.13 0.02 0.09 15 6 -0.00 0.01 -0.01 0.02 0.06 0.04 -0.20 -0.08 -0.07 16 1 -0.08 -0.33 -0.14 0.05 0.06 0.05 -0.34 -0.15 -0.11 17 1 -0.07 0.33 -0.25 -0.14 0.17 0.08 -0.03 -0.11 -0.20 18 1 0.14 0.09 0.34 0.17 0.13 0.10 -0.29 -0.12 -0.09 19 1 -0.01 -0.05 0.09 -0.08 -0.14 -0.05 -0.13 0.02 0.08 20 1 0.03 -0.10 0.01 -0.03 -0.12 -0.06 -0.11 0.01 0.09 21 1 -0.00 0.01 -0.11 -0.22 -0.20 0.18 -0.08 -0.00 0.17 22 1 -0.02 0.10 0.01 0.16 -0.31 -0.08 0.09 -0.06 0.06 10 11 12 A A A Frequencies -- 298.4919 380.0406 483.5106 Red. masses -- 2.9649 3.2836 5.4002 Frc consts -- 0.1556 0.2794 0.7438 IR Inten -- 5.8612 0.2340 0.7309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.11 -0.09 -0.02 0.02 -0.09 -0.03 -0.01 2 6 0.03 -0.10 0.19 -0.12 0.21 -0.02 0.09 0.11 0.38 3 6 0.03 0.10 0.19 -0.12 -0.21 -0.02 -0.09 0.11 -0.38 4 6 -0.04 0.03 -0.11 -0.09 0.02 0.02 0.09 -0.03 0.01 5 6 -0.01 0.05 -0.13 0.07 0.06 -0.06 0.07 -0.07 0.09 6 6 0.04 -0.04 0.07 0.12 -0.06 0.04 0.08 -0.00 -0.02 7 1 -0.12 -0.05 0.21 -0.06 -0.14 0.13 0.18 0.01 -0.10 8 1 0.11 -0.07 0.09 0.26 -0.12 0.08 0.03 0.02 -0.04 9 1 0.20 -0.12 0.12 0.21 -0.11 0.06 -0.00 0.03 -0.04 10 1 -0.04 0.06 -0.13 0.08 0.06 -0.03 0.11 -0.08 0.11 11 1 -0.08 0.06 -0.13 0.09 0.05 -0.06 0.11 -0.05 0.09 12 1 0.03 0.01 -0.31 -0.32 0.11 0.17 0.12 -0.04 0.17 13 1 -0.30 -0.10 -0.10 -0.00 0.20 -0.03 0.39 0.06 0.01 14 6 -0.01 -0.05 -0.13 0.07 -0.06 -0.06 -0.07 -0.07 -0.09 15 6 0.04 0.04 0.07 0.12 0.06 0.04 -0.08 -0.00 0.02 16 1 0.20 0.12 0.12 0.21 0.11 0.07 0.00 0.03 0.04 17 1 -0.12 0.05 0.21 -0.06 0.14 0.13 -0.18 0.01 0.10 18 1 0.11 0.07 0.09 0.26 0.12 0.08 -0.03 0.02 0.04 19 1 -0.04 -0.06 -0.13 0.08 -0.06 -0.03 -0.11 -0.08 -0.11 20 1 -0.08 -0.06 -0.13 0.09 -0.05 -0.06 -0.11 -0.05 -0.09 21 1 0.03 -0.01 -0.31 -0.32 -0.11 0.17 -0.12 -0.04 -0.17 22 1 -0.30 0.10 -0.10 -0.00 -0.20 -0.03 -0.39 0.06 -0.01 13 14 15 A A A Frequencies -- 527.4770 745.4313 745.8012 Red. masses -- 6.0065 1.1073 1.1039 Frc consts -- 0.9846 0.3625 0.3618 IR Inten -- 1.9228 1.6525 2.4503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.09 -0.01 0.03 -0.02 0.01 -0.03 0.02 2 6 -0.21 -0.32 -0.13 0.00 -0.02 0.01 -0.00 0.02 -0.02 3 6 -0.21 0.32 -0.13 0.00 0.02 0.01 0.00 0.02 0.02 4 6 -0.11 -0.03 0.09 -0.01 -0.03 -0.02 -0.01 -0.03 -0.02 5 6 0.09 -0.06 0.04 -0.01 -0.04 -0.03 -0.01 -0.04 -0.03 6 6 0.17 -0.03 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 7 1 0.12 -0.03 0.03 0.01 0.05 0.04 0.01 0.05 0.04 8 1 0.19 -0.04 0.01 -0.14 0.05 0.12 -0.14 0.05 0.12 9 1 0.21 -0.05 0.01 0.17 0.08 -0.01 0.17 0.08 -0.01 10 1 0.18 -0.09 0.04 -0.07 -0.02 0.37 -0.07 -0.02 0.37 11 1 0.19 -0.12 0.07 0.13 0.33 -0.13 0.13 0.33 -0.13 12 1 0.06 -0.09 -0.06 0.03 -0.05 0.26 0.03 -0.05 0.26 13 1 -0.16 -0.13 0.11 0.01 0.24 -0.11 0.00 0.24 -0.10 14 6 0.09 0.06 0.04 -0.01 0.04 -0.03 0.01 -0.04 0.03 15 6 0.17 0.03 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 16 1 0.21 0.05 0.01 0.17 -0.09 -0.01 -0.17 0.08 0.01 17 1 0.12 0.03 0.03 0.01 -0.05 0.04 -0.01 0.05 -0.04 18 1 0.19 0.04 0.01 -0.14 -0.05 0.12 0.14 0.05 -0.12 19 1 0.18 0.09 0.04 -0.07 0.02 0.37 0.07 -0.02 -0.37 20 1 0.19 0.12 0.07 0.13 -0.33 -0.13 -0.13 0.33 0.13 21 1 0.06 0.09 -0.06 0.03 0.05 0.26 -0.03 -0.05 -0.26 22 1 -0.16 0.13 0.11 0.01 -0.24 -0.11 -0.00 0.24 0.10 16 17 18 A A A Frequencies -- 788.4109 875.4853 877.5167 Red. masses -- 3.2823 1.2356 1.2257 Frc consts -- 1.2021 0.5580 0.5561 IR Inten -- 0.2461 0.2677 0.6326 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.06 -0.14 0.01 -0.07 0.04 -0.01 0.06 -0.05 2 6 0.06 0.05 0.07 -0.01 0.04 -0.02 0.01 -0.03 0.03 3 6 -0.06 0.05 -0.07 -0.01 -0.04 -0.02 -0.01 -0.03 -0.03 4 6 -0.25 -0.06 0.14 0.01 0.07 0.04 0.01 0.06 0.05 5 6 -0.02 0.03 -0.03 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 6 6 0.04 0.01 -0.03 -0.00 -0.03 -0.02 -0.01 -0.03 -0.03 7 1 -0.22 -0.06 0.13 0.04 0.12 0.08 0.02 0.11 0.09 8 1 0.21 -0.06 0.05 -0.26 0.07 0.15 -0.26 0.07 0.15 9 1 0.20 -0.09 0.03 0.28 0.10 -0.03 0.29 0.09 -0.03 10 1 0.12 -0.03 0.01 -0.24 0.07 0.03 -0.24 0.08 0.02 11 1 0.11 -0.04 0.01 0.25 -0.02 0.02 0.25 -0.02 0.02 12 1 -0.31 -0.04 0.10 0.01 0.07 -0.27 0.01 0.07 -0.27 13 1 -0.29 -0.02 0.12 -0.05 -0.24 0.13 -0.04 -0.24 0.13 14 6 0.02 0.03 0.03 -0.00 0.02 -0.01 0.00 -0.02 0.01 15 6 -0.04 0.01 0.03 -0.00 0.03 -0.02 0.01 -0.03 0.03 16 1 -0.20 -0.09 -0.03 0.28 -0.10 -0.03 -0.29 0.09 0.03 17 1 0.22 -0.06 -0.13 0.04 -0.12 0.08 -0.02 0.11 -0.09 18 1 -0.21 -0.06 -0.05 -0.26 -0.07 0.15 0.26 0.07 -0.15 19 1 -0.12 -0.03 -0.01 -0.24 -0.07 0.03 0.24 0.08 -0.02 20 1 -0.11 -0.04 -0.01 0.25 0.02 0.02 -0.25 -0.02 -0.02 21 1 0.31 -0.04 -0.10 0.01 -0.07 -0.27 -0.01 0.07 0.27 22 1 0.29 -0.01 -0.12 -0.05 0.24 0.13 0.04 -0.24 -0.13 19 20 21 A A A Frequencies -- 885.0492 899.8738 1030.0043 Red. masses -- 1.9546 2.0985 3.1489 Frc consts -- 0.9021 1.0012 1.9683 IR Inten -- 3.5216 2.3634 2.7624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.11 0.11 0.08 0.07 -0.00 -0.05 -0.07 2 6 -0.03 0.02 0.03 0.01 -0.01 -0.01 -0.05 -0.01 0.01 3 6 -0.03 -0.02 0.03 -0.01 -0.01 0.01 -0.05 0.01 0.01 4 6 -0.03 0.08 -0.11 -0.11 0.08 -0.07 -0.00 0.05 -0.07 5 6 -0.01 -0.06 0.09 -0.03 -0.06 0.09 0.23 -0.04 -0.00 6 6 0.09 -0.04 0.04 0.11 -0.04 0.03 -0.17 -0.02 0.07 7 1 0.48 0.06 -0.22 0.47 0.06 -0.20 -0.10 0.00 0.02 8 1 -0.14 0.06 -0.10 -0.12 0.06 -0.08 -0.25 0.01 0.05 9 1 -0.17 0.10 -0.05 -0.10 0.10 -0.05 -0.26 0.01 0.05 10 1 -0.13 -0.02 0.04 -0.14 -0.02 0.06 0.32 -0.08 0.01 11 1 -0.16 -0.00 0.05 -0.13 -0.02 0.06 0.32 -0.07 0.01 12 1 -0.07 0.10 -0.07 -0.18 0.10 -0.07 -0.08 0.08 -0.10 13 1 -0.07 0.10 -0.12 -0.18 0.09 -0.08 -0.08 0.09 -0.09 14 6 -0.01 0.06 0.09 0.03 -0.06 -0.09 0.23 0.04 -0.00 15 6 0.09 0.04 0.04 -0.11 -0.04 -0.03 -0.17 0.02 0.07 16 1 -0.17 -0.10 -0.05 0.10 0.10 0.05 -0.26 -0.01 0.05 17 1 0.48 -0.06 -0.22 -0.47 0.06 0.20 -0.10 -0.00 0.02 18 1 -0.14 -0.06 -0.10 0.12 0.06 0.08 -0.25 -0.01 0.05 19 1 -0.13 0.02 0.04 0.14 -0.02 -0.06 0.32 0.08 0.01 20 1 -0.16 0.00 0.05 0.13 -0.02 -0.06 0.32 0.07 0.01 21 1 -0.07 -0.10 -0.07 0.18 0.10 0.07 -0.08 -0.08 -0.10 22 1 -0.07 -0.10 -0.12 0.18 0.09 0.08 -0.08 -0.09 -0.09 22 23 24 A A A Frequencies -- 1035.9804 1108.5429 1108.7980 Red. masses -- 2.8323 2.0127 2.0487 Frc consts -- 1.7910 1.4572 1.4840 IR Inten -- 0.0480 0.3060 3.5607 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.05 -0.03 -0.07 -0.10 -0.04 -0.09 -0.07 2 6 0.01 0.01 0.01 0.01 0.01 0.03 0.03 0.03 0.00 3 6 -0.01 0.01 -0.01 -0.01 0.01 -0.03 0.03 -0.03 0.00 4 6 -0.06 0.05 -0.05 0.03 -0.07 0.10 -0.04 0.09 -0.07 5 6 0.21 -0.05 0.00 0.03 0.07 -0.12 -0.03 -0.09 0.10 6 6 -0.15 -0.02 0.07 -0.00 -0.05 0.08 0.00 0.07 -0.07 7 1 -0.07 0.00 0.02 0.34 0.03 -0.16 -0.34 -0.06 0.13 8 1 -0.23 0.01 0.04 -0.25 0.06 -0.11 0.30 -0.07 0.07 9 1 -0.23 0.01 0.04 -0.28 0.13 -0.03 0.22 -0.15 0.04 10 1 0.31 -0.08 0.03 -0.12 0.13 -0.10 0.16 -0.17 0.17 11 1 0.31 -0.08 0.03 -0.15 0.15 -0.16 0.13 -0.09 0.12 12 1 -0.17 0.10 -0.09 -0.03 -0.04 0.02 0.08 0.04 -0.06 13 1 -0.17 0.11 -0.08 -0.13 -0.01 0.06 -0.06 0.01 -0.05 14 6 -0.21 -0.05 -0.00 -0.03 0.07 0.12 -0.03 0.09 0.10 15 6 0.15 -0.02 -0.07 0.00 -0.05 -0.08 0.00 -0.07 -0.07 16 1 0.23 0.01 -0.04 0.28 0.13 0.03 0.22 0.15 0.04 17 1 0.07 0.00 -0.02 -0.34 0.03 0.16 -0.34 0.06 0.13 18 1 0.23 0.01 -0.04 0.25 0.06 0.11 0.30 0.07 0.07 19 1 -0.31 -0.08 -0.03 0.12 0.13 0.10 0.16 0.17 0.17 20 1 -0.31 -0.08 -0.03 0.15 0.15 0.16 0.13 0.09 0.12 21 1 0.17 0.10 0.09 0.03 -0.04 -0.02 0.08 -0.04 -0.06 22 1 0.17 0.11 0.08 0.13 -0.01 -0.06 -0.06 -0.01 -0.05 25 26 27 A A A Frequencies -- 1122.6953 1129.7601 1152.4277 Red. masses -- 1.4758 1.4863 2.9818 Frc consts -- 1.0960 1.1177 2.3332 IR Inten -- 0.2272 0.0014 0.7055 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.06 0.01 -0.08 0.05 -0.17 0.01 0.07 2 6 -0.02 0.04 -0.03 -0.01 0.04 -0.03 0.22 -0.02 -0.08 3 6 -0.02 -0.04 -0.03 0.01 0.04 0.03 0.22 0.02 -0.08 4 6 0.03 0.06 0.06 -0.01 -0.08 -0.05 -0.17 -0.01 0.07 5 6 -0.01 -0.05 -0.06 0.02 0.07 0.04 0.02 -0.01 -0.01 6 6 0.01 0.03 0.04 -0.01 -0.05 -0.02 0.00 -0.01 0.02 7 1 0.03 -0.08 -0.08 0.05 0.09 0.05 0.07 -0.00 -0.03 8 1 0.14 -0.02 -0.12 -0.20 0.03 0.10 -0.04 0.01 -0.02 9 1 -0.22 -0.04 0.03 0.16 0.08 -0.04 -0.08 0.02 0.00 10 1 0.06 -0.08 0.19 -0.09 0.12 -0.22 0.03 -0.02 0.04 11 1 -0.08 0.21 -0.16 0.05 -0.18 0.12 0.02 -0.00 -0.01 12 1 0.35 -0.06 -0.12 -0.33 0.04 0.15 -0.40 0.09 -0.03 13 1 -0.33 -0.07 0.06 0.34 0.06 -0.05 -0.46 0.09 0.00 14 6 -0.01 0.05 -0.06 -0.02 0.07 -0.04 0.02 0.01 -0.01 15 6 0.01 -0.03 0.04 0.01 -0.05 0.02 0.00 0.01 0.02 16 1 -0.22 0.04 0.03 -0.16 0.08 0.04 -0.08 -0.02 0.00 17 1 0.03 0.08 -0.08 -0.05 0.09 -0.05 0.07 0.00 -0.03 18 1 0.14 0.02 -0.12 0.20 0.03 -0.10 -0.04 -0.01 -0.02 19 1 0.06 0.08 0.19 0.09 0.12 0.22 0.03 0.02 0.04 20 1 -0.08 -0.21 -0.16 -0.05 -0.18 -0.12 0.02 0.00 -0.01 21 1 0.35 0.06 -0.12 0.33 0.04 -0.15 -0.40 -0.09 -0.03 22 1 -0.33 0.07 0.06 -0.34 0.06 0.05 -0.46 -0.09 0.00 28 29 30 A A A Frequencies -- 1261.9646 1263.5321 1308.6864 Red. masses -- 1.2890 1.2782 1.3229 Frc consts -- 1.2094 1.2024 1.3349 IR Inten -- 0.0519 0.0462 0.0021 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 0.08 0.04 0.02 2 6 -0.00 0.02 -0.02 -0.00 0.02 -0.02 0.00 -0.01 -0.02 3 6 -0.00 -0.02 -0.02 0.00 0.02 0.02 -0.00 -0.01 0.02 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.04 -0.02 5 6 0.01 0.07 0.05 -0.01 -0.06 -0.05 -0.04 0.04 -0.04 6 6 -0.01 -0.06 -0.04 0.01 0.05 0.04 0.00 -0.03 0.03 7 1 0.03 0.11 0.08 -0.02 -0.10 -0.08 0.14 0.01 -0.05 8 1 -0.17 0.01 0.12 0.16 -0.00 -0.12 -0.06 0.01 -0.06 9 1 0.18 0.08 -0.06 -0.18 -0.07 0.06 -0.03 0.08 -0.01 10 1 0.24 -0.02 -0.10 -0.24 0.02 0.10 0.27 -0.08 0.04 11 1 -0.25 -0.04 0.06 0.26 0.04 -0.05 0.23 -0.07 0.03 12 1 0.32 -0.13 0.08 -0.31 0.12 -0.06 0.35 -0.13 0.12 13 1 -0.32 0.12 -0.07 0.33 -0.13 0.08 0.33 -0.18 0.10 14 6 0.01 -0.07 0.05 0.01 -0.06 0.05 0.04 0.04 0.04 15 6 -0.01 0.06 -0.04 -0.01 0.05 -0.04 -0.00 -0.03 -0.03 16 1 0.18 -0.08 -0.06 0.18 -0.07 -0.06 0.03 0.08 0.01 17 1 0.03 -0.11 0.08 0.02 -0.10 0.08 -0.14 0.01 0.05 18 1 -0.17 -0.01 0.12 -0.16 -0.00 0.12 0.06 0.01 0.06 19 1 0.24 0.02 -0.10 0.24 0.02 -0.10 -0.27 -0.08 -0.04 20 1 -0.25 0.04 0.06 -0.26 0.04 0.05 -0.23 -0.07 -0.03 21 1 0.32 0.13 0.08 0.31 0.12 0.06 -0.35 -0.13 -0.12 22 1 -0.32 -0.12 -0.07 -0.33 -0.13 -0.08 -0.33 -0.18 -0.10 31 32 33 A A A Frequencies -- 1312.7059 1325.7914 1326.2257 Red. masses -- 1.4355 1.0797 1.0774 Frc consts -- 1.4574 1.1181 1.1165 IR Inten -- 26.2619 0.0264 0.0425 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.02 0.01 -0.03 0.02 -0.01 0.03 -0.02 2 6 -0.04 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 3 6 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 4 6 0.10 -0.03 0.02 0.01 0.03 0.02 0.01 0.03 0.02 5 6 0.05 -0.04 0.04 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 6 6 -0.00 0.03 -0.04 -0.01 -0.03 -0.02 -0.01 -0.02 -0.02 7 1 -0.15 -0.01 0.06 0.01 0.03 0.02 0.00 0.02 0.02 8 1 0.05 -0.00 0.07 -0.08 0.00 0.04 -0.08 0.00 0.04 9 1 0.04 -0.08 0.01 0.09 0.02 -0.03 0.08 0.02 -0.03 10 1 -0.27 0.09 -0.04 0.35 -0.16 0.12 0.33 -0.15 0.12 11 1 -0.30 0.10 -0.05 -0.34 0.16 -0.11 -0.35 0.17 -0.11 12 1 -0.31 0.13 -0.12 -0.22 0.12 -0.11 -0.24 0.13 -0.11 13 1 -0.31 0.16 -0.09 0.23 -0.14 0.10 0.22 -0.13 0.10 14 6 0.05 0.04 0.04 -0.00 0.02 -0.01 0.00 -0.02 0.01 15 6 -0.00 -0.03 -0.04 -0.01 0.03 -0.02 0.01 -0.02 0.02 16 1 0.04 0.08 0.01 0.09 -0.02 -0.03 -0.08 0.02 0.03 17 1 -0.15 0.01 0.06 0.01 -0.03 0.02 -0.00 0.02 -0.02 18 1 0.05 0.00 0.07 -0.08 -0.00 0.04 0.08 0.00 -0.04 19 1 -0.27 -0.09 -0.04 0.35 0.16 0.12 -0.33 -0.15 -0.12 20 1 -0.30 -0.10 -0.05 -0.34 -0.16 -0.11 0.35 0.17 0.11 21 1 -0.31 -0.13 -0.12 -0.22 -0.12 -0.11 0.24 0.13 0.11 22 1 -0.31 -0.16 -0.09 0.23 0.14 0.10 -0.22 -0.13 -0.10 34 35 36 A A A Frequencies -- 1381.1002 1384.4816 1414.8804 Red. masses -- 1.4449 1.5327 1.2320 Frc consts -- 1.6238 1.7310 1.4531 IR Inten -- 0.6793 2.8559 0.0840 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.01 -0.10 -0.02 -0.01 0.00 0.00 0.00 2 6 0.00 -0.00 -0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.08 0.02 -0.01 -0.10 0.02 -0.01 -0.00 0.00 -0.00 5 6 0.11 -0.03 0.01 0.11 -0.03 0.01 -0.01 0.00 0.00 6 6 -0.01 0.02 -0.02 -0.01 0.02 -0.02 0.10 -0.00 -0.02 7 1 -0.08 -0.00 0.02 -0.07 -0.00 0.02 -0.32 -0.11 0.22 8 1 0.01 0.00 0.07 0.02 -0.00 0.07 -0.35 0.17 0.10 9 1 -0.01 -0.07 0.02 0.00 -0.07 0.02 -0.39 -0.04 -0.06 10 1 -0.34 0.14 -0.10 -0.33 0.14 -0.09 0.02 -0.01 0.01 11 1 -0.34 0.15 -0.09 -0.34 0.14 -0.09 0.02 -0.01 0.01 12 1 0.25 -0.11 0.13 0.24 -0.11 0.13 0.02 -0.00 -0.01 13 1 0.22 -0.15 0.09 0.24 -0.16 0.09 0.02 0.01 -0.00 14 6 -0.11 -0.03 -0.01 0.11 0.03 0.01 0.01 0.00 -0.00 15 6 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.10 -0.00 0.02 16 1 0.01 -0.07 -0.02 0.00 0.07 0.02 0.40 -0.04 0.06 17 1 0.08 -0.00 -0.02 -0.07 0.00 0.02 0.32 -0.11 -0.22 18 1 -0.01 0.00 -0.07 0.02 0.00 0.07 0.35 0.17 -0.10 19 1 0.34 0.14 0.10 -0.33 -0.14 -0.09 -0.02 -0.01 -0.01 20 1 0.34 0.15 0.09 -0.34 -0.14 -0.09 -0.02 -0.01 -0.01 21 1 -0.25 -0.11 -0.13 0.24 0.11 0.13 -0.02 -0.00 0.01 22 1 -0.22 -0.15 -0.09 0.24 0.16 0.09 -0.02 0.01 0.00 37 38 39 A A A Frequencies -- 1414.9162 1477.1150 1477.5418 Red. masses -- 1.2311 1.0838 1.0812 Frc consts -- 1.4522 1.3933 1.3908 IR Inten -- 4.5215 2.9489 0.8592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.02 -0.04 0.03 -0.02 -0.04 2 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 3 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 4 6 0.00 -0.00 0.00 0.03 0.02 -0.04 -0.03 -0.02 0.04 5 6 0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 6 -0.10 0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.32 0.11 -0.22 -0.02 -0.01 0.02 0.02 0.01 -0.02 8 1 0.35 -0.17 -0.10 -0.01 0.00 -0.04 0.01 -0.00 0.03 9 1 0.40 0.04 0.06 -0.00 0.04 -0.01 0.00 -0.03 0.01 10 1 -0.02 0.01 -0.01 0.03 -0.01 -0.12 -0.03 0.01 0.12 11 1 -0.02 0.01 -0.01 0.06 0.11 -0.03 -0.06 -0.11 0.03 12 1 -0.02 0.01 0.01 -0.13 0.06 0.46 0.14 -0.06 -0.45 13 1 -0.02 -0.00 0.00 -0.23 -0.41 0.09 0.24 0.41 -0.09 14 6 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 15 6 -0.10 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.39 -0.04 0.06 -0.00 -0.04 -0.01 -0.00 -0.03 -0.01 17 1 0.32 -0.11 -0.22 -0.02 0.01 0.02 -0.02 0.01 0.02 18 1 0.35 0.17 -0.10 -0.01 -0.00 -0.04 -0.01 -0.00 -0.03 19 1 -0.02 -0.01 -0.01 0.03 0.01 -0.12 0.03 0.01 -0.13 20 1 -0.02 -0.01 -0.01 0.06 -0.11 -0.03 0.06 -0.11 -0.03 21 1 -0.02 -0.01 0.01 -0.13 -0.06 0.46 -0.14 -0.06 0.45 22 1 -0.02 0.00 0.00 -0.23 0.41 0.09 -0.24 0.41 0.09 40 41 42 A A A Frequencies -- 1494.3409 1494.4939 1499.4782 Red. masses -- 1.0495 1.0491 1.0394 Frc consts -- 1.3808 1.3806 1.3770 IR Inten -- 0.0982 1.5041 6.3139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -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 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.02 0.01 -0.02 0.02 0.01 -0.02 -0.00 -0.01 -0.01 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.03 -0.02 7 1 -0.16 -0.05 0.11 -0.16 -0.05 0.11 0.08 0.39 0.30 8 1 0.02 0.00 -0.33 0.02 0.00 -0.33 0.28 -0.14 0.16 9 1 0.08 0.31 -0.09 0.08 0.31 -0.09 -0.27 0.19 -0.12 10 1 -0.10 0.03 0.33 -0.10 0.03 0.33 -0.03 -0.00 0.01 11 1 -0.16 -0.29 0.07 -0.16 -0.29 0.07 0.03 0.00 -0.01 12 1 -0.01 0.01 0.06 -0.01 0.01 0.05 -0.02 0.01 -0.01 13 1 -0.03 -0.06 0.01 -0.02 -0.05 0.01 0.02 -0.01 0.00 14 6 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.00 0.01 -0.01 15 6 -0.00 -0.01 -0.02 0.00 0.01 0.02 -0.01 0.03 -0.02 16 1 -0.08 0.31 0.09 0.08 -0.31 -0.09 -0.27 -0.19 -0.12 17 1 0.16 -0.05 -0.11 -0.16 0.05 0.11 0.08 -0.39 0.30 18 1 -0.02 0.00 0.33 0.02 -0.00 -0.33 0.28 0.14 0.16 19 1 0.10 0.03 -0.33 -0.10 -0.03 0.33 -0.03 0.00 0.01 20 1 0.16 -0.29 -0.07 -0.16 0.30 0.07 0.03 -0.00 -0.01 21 1 0.01 0.01 -0.06 -0.01 -0.01 0.05 -0.02 -0.01 -0.01 22 1 0.03 -0.06 -0.01 -0.02 0.05 0.01 0.02 0.01 0.00 43 44 45 A A A Frequencies -- 1499.4884 1508.9533 1509.0254 Red. masses -- 1.0394 1.0826 1.0835 Frc consts -- 1.3770 1.4524 1.4537 IR Inten -- 9.7035 5.4800 9.1408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 -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 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 5 6 -0.00 -0.01 -0.01 0.01 0.03 -0.04 0.01 0.03 -0.04 6 6 -0.01 -0.03 -0.02 -0.00 0.02 -0.02 -0.00 0.02 -0.02 7 1 0.08 0.39 0.30 0.15 0.05 -0.11 0.15 0.05 -0.11 8 1 0.28 -0.14 0.16 -0.02 -0.00 0.32 -0.02 -0.00 0.32 9 1 -0.27 0.19 -0.12 -0.08 -0.30 0.09 -0.08 -0.30 0.09 10 1 -0.03 -0.00 0.01 -0.03 0.02 0.33 -0.03 0.02 0.33 11 1 0.03 0.00 -0.01 -0.10 -0.31 0.07 -0.10 -0.31 0.07 12 1 -0.02 0.01 -0.01 -0.03 0.01 0.11 -0.03 0.01 0.11 13 1 0.02 -0.01 0.00 -0.05 -0.10 0.02 -0.05 -0.10 0.02 14 6 0.00 -0.01 0.01 -0.01 0.03 0.04 0.01 -0.03 -0.04 15 6 0.01 -0.03 0.02 0.00 0.02 0.02 -0.00 -0.02 -0.02 16 1 0.27 0.19 0.12 0.08 -0.30 -0.09 -0.08 0.30 0.09 17 1 -0.08 0.39 -0.30 -0.15 0.05 0.11 0.15 -0.05 -0.11 18 1 -0.28 -0.14 -0.16 0.02 -0.00 -0.32 -0.02 0.00 0.32 19 1 0.03 -0.00 -0.01 0.03 0.02 -0.33 -0.03 -0.02 0.33 20 1 -0.03 0.00 0.01 0.10 -0.31 -0.07 -0.10 0.31 0.07 21 1 0.02 0.01 0.01 0.03 0.01 -0.11 -0.03 -0.01 0.11 22 1 -0.02 -0.01 -0.00 0.05 -0.10 -0.02 -0.05 0.10 0.02 46 47 48 A A A Frequencies -- 2331.8049 3002.1558 3002.2541 Red. masses -- 11.8468 1.0575 1.0574 Frc consts -- 37.9520 5.6157 5.6155 IR Inten -- 0.0288 32.3461 6.3766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.02 -0.02 0.02 0.04 0.02 -0.03 -0.03 2 6 0.67 0.00 -0.18 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.67 0.00 0.18 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.08 0.00 -0.02 -0.02 -0.02 0.04 -0.02 -0.03 0.03 5 6 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 -0.01 -0.00 0.00 -0.01 0.02 -0.02 -0.02 0.02 -0.02 8 1 0.00 0.00 -0.00 -0.01 -0.03 -0.00 -0.01 -0.04 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.00 0.01 0.04 10 1 -0.01 -0.00 -0.01 -0.03 -0.09 -0.01 -0.03 -0.08 -0.01 11 1 -0.01 0.01 0.00 -0.01 0.03 0.09 -0.01 0.03 0.08 12 1 0.05 -0.02 -0.02 0.17 0.46 0.03 0.18 0.47 0.03 13 1 0.05 0.01 0.00 0.04 -0.16 -0.45 0.04 -0.16 -0.45 14 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.01 -0.04 17 1 0.01 -0.00 -0.00 -0.01 -0.02 -0.02 0.02 0.02 0.02 18 1 -0.00 0.00 0.00 -0.01 0.03 -0.00 0.01 -0.04 0.00 19 1 0.01 -0.00 0.01 -0.03 0.09 -0.01 0.03 -0.08 0.01 20 1 0.01 0.01 -0.00 -0.01 -0.03 0.09 0.01 0.03 -0.08 21 1 -0.05 -0.02 0.02 0.17 -0.46 0.03 -0.18 0.47 -0.03 22 1 -0.05 0.01 -0.00 0.04 0.16 -0.45 -0.04 -0.16 0.45 49 50 51 A A A Frequencies -- 3018.3088 3018.5127 3022.8867 Red. masses -- 1.0366 1.0367 1.1010 Frc consts -- 5.5640 5.5654 5.9276 IR Inten -- 61.8192 0.0536 5.8217 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 0.01 -0.05 0.04 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 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 -0.04 5 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.02 0.01 6 6 0.03 0.01 -0.02 0.03 0.01 -0.02 -0.00 -0.00 -0.00 7 1 -0.17 0.19 -0.20 -0.16 0.19 -0.20 -0.00 -0.00 -0.00 8 1 -0.16 -0.41 -0.03 -0.16 -0.41 -0.03 0.01 0.03 0.00 9 1 -0.05 0.15 0.41 -0.05 0.15 0.41 -0.00 0.01 0.03 10 1 0.03 0.07 0.00 0.03 0.07 0.00 -0.06 -0.15 -0.00 11 1 0.01 -0.03 -0.07 0.01 -0.03 -0.07 0.02 -0.05 -0.16 12 1 -0.01 -0.02 -0.00 -0.01 -0.03 -0.00 0.16 0.43 0.01 13 1 -0.00 0.01 0.02 -0.00 0.01 0.03 -0.05 0.15 0.46 14 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.02 -0.01 15 6 0.03 -0.01 -0.02 -0.03 0.01 0.02 0.00 -0.00 0.00 16 1 -0.05 -0.15 0.41 0.05 0.15 -0.41 0.00 0.01 -0.03 17 1 -0.17 -0.19 -0.20 0.16 0.19 0.20 0.00 -0.00 0.00 18 1 -0.16 0.41 -0.03 0.16 -0.41 0.03 -0.01 0.03 -0.00 19 1 0.03 -0.07 0.00 -0.03 0.07 -0.00 0.06 -0.15 0.00 20 1 0.01 0.03 -0.07 -0.01 -0.03 0.07 -0.02 -0.05 0.16 21 1 -0.01 0.02 -0.00 0.01 -0.03 0.00 -0.16 0.43 -0.01 22 1 -0.00 -0.01 0.02 0.00 0.01 -0.03 0.05 0.15 -0.46 52 53 54 A A A Frequencies -- 3023.4671 3030.2574 3030.2575 Red. masses -- 1.1010 1.0591 1.0591 Frc consts -- 5.9301 5.7300 5.7299 IR Inten -- 3.7387 14.2242 50.6877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.04 0.00 -0.00 -0.01 0.00 -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 -0.01 -0.05 -0.04 -0.00 -0.01 0.01 0.00 0.00 -0.01 5 6 0.00 0.02 0.01 -0.02 -0.03 0.04 0.01 0.02 -0.03 6 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 7 1 0.00 -0.00 0.00 0.08 -0.09 0.10 -0.05 0.06 -0.07 8 1 0.01 0.03 0.00 0.01 0.04 -0.00 -0.01 -0.03 0.00 9 1 -0.00 0.01 0.03 0.00 -0.01 -0.04 -0.00 0.01 0.03 10 1 -0.06 -0.15 -0.00 0.20 0.52 0.03 -0.14 -0.36 -0.02 11 1 0.02 -0.05 -0.16 0.05 -0.19 -0.52 -0.03 0.13 0.35 12 1 0.17 0.43 0.01 0.04 0.10 0.01 -0.03 -0.07 -0.00 13 1 -0.05 0.14 0.45 0.01 -0.04 -0.10 -0.01 0.03 0.08 14 6 0.00 -0.02 0.01 0.01 -0.02 -0.03 0.02 -0.03 -0.04 15 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.01 0.01 16 1 -0.00 -0.01 0.03 -0.00 -0.01 0.03 -0.00 -0.01 0.04 17 1 0.00 0.00 0.00 -0.05 -0.06 -0.07 -0.08 -0.09 -0.10 18 1 0.01 -0.03 0.00 -0.01 0.03 0.00 -0.01 0.04 0.00 19 1 -0.06 0.15 -0.00 -0.13 0.36 -0.02 -0.20 0.53 -0.03 20 1 0.02 0.05 -0.16 -0.04 -0.13 0.36 -0.05 -0.19 0.52 21 1 0.17 -0.43 0.01 -0.03 0.07 -0.00 -0.04 0.10 -0.01 22 1 -0.05 -0.14 0.45 -0.01 -0.02 0.07 -0.01 -0.04 0.11 55 56 57 A A A Frequencies -- 3055.6667 3055.6821 3081.6236 Red. masses -- 1.1032 1.1032 1.1038 Frc consts -- 6.0691 6.0693 6.1759 IR Inten -- 1.2495 1.7353 48.3242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.01 0.00 -0.02 0.01 -0.00 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 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 5 6 -0.01 -0.04 -0.03 -0.01 -0.04 -0.03 -0.01 -0.03 -0.02 6 6 0.01 0.03 0.02 0.01 0.03 0.02 -0.01 -0.04 -0.03 7 1 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.01 8 1 -0.11 -0.28 -0.01 -0.11 -0.29 -0.01 0.15 0.36 0.01 9 1 0.04 -0.10 -0.29 0.04 -0.10 -0.29 -0.05 0.12 0.36 10 1 0.13 0.34 0.01 0.13 0.34 0.01 0.11 0.28 0.01 11 1 -0.04 0.11 0.35 -0.04 0.11 0.34 -0.03 0.09 0.28 12 1 0.05 0.14 0.00 0.05 0.14 0.00 0.03 0.08 0.00 13 1 -0.02 0.05 0.14 -0.02 0.04 0.14 -0.01 0.02 0.08 14 6 -0.01 0.04 -0.03 0.01 -0.04 0.03 -0.01 0.03 -0.02 15 6 0.01 -0.03 0.02 -0.01 0.03 -0.02 -0.01 0.04 -0.03 16 1 0.04 0.10 -0.29 -0.04 -0.10 0.29 -0.05 -0.12 0.36 17 1 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.01 18 1 -0.11 0.29 -0.01 0.11 -0.29 0.01 0.15 -0.36 0.01 19 1 0.13 -0.34 0.01 -0.13 0.34 -0.01 0.11 -0.28 0.01 20 1 -0.04 -0.11 0.35 0.04 0.11 -0.34 -0.03 -0.09 0.28 21 1 0.05 -0.14 0.00 -0.05 0.13 -0.00 0.03 -0.08 0.00 22 1 -0.02 -0.05 0.14 0.01 0.04 -0.14 -0.01 -0.02 0.08 58 59 60 A A A Frequencies -- 3081.6988 3085.0864 3085.1215 Red. masses -- 1.1038 1.1002 1.1001 Frc consts -- 6.1763 6.1696 6.1694 IR Inten -- 73.5962 46.2392 29.5344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -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 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.01 -0.03 -0.02 0.00 0.00 -0.01 -0.00 -0.00 0.01 6 6 -0.01 -0.04 -0.03 -0.02 0.04 -0.05 0.02 -0.04 0.05 7 1 0.00 -0.02 -0.00 0.33 -0.36 0.37 -0.33 0.36 -0.37 8 1 0.15 0.36 0.01 -0.09 -0.21 -0.02 0.09 0.22 0.02 9 1 -0.05 0.13 0.37 -0.03 0.09 0.22 0.03 -0.09 -0.21 10 1 0.11 0.28 0.01 -0.02 -0.06 -0.00 0.03 0.07 0.00 11 1 -0.03 0.09 0.28 -0.01 0.02 0.07 0.01 -0.02 -0.06 12 1 0.03 0.08 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 13 1 -0.01 0.02 0.08 -0.00 0.00 0.01 -0.00 -0.00 -0.01 14 6 0.01 -0.03 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.01 15 6 0.01 -0.04 0.03 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 16 1 0.05 0.13 -0.37 -0.03 -0.09 0.22 -0.03 -0.09 0.21 17 1 -0.00 -0.02 0.00 0.33 0.36 0.37 0.33 0.36 0.37 18 1 -0.15 0.36 -0.01 -0.09 0.21 -0.02 -0.09 0.22 -0.02 19 1 -0.11 0.28 -0.01 -0.02 0.06 -0.00 -0.03 0.07 -0.00 20 1 0.03 0.09 -0.28 -0.01 -0.02 0.07 -0.01 -0.02 0.06 21 1 -0.03 0.07 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 22 1 0.01 0.02 -0.08 -0.00 -0.00 0.01 0.00 -0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 110.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 198.613152 3417.110279 3447.437756 X 0.999999 0.000000 -0.001081 Y -0.000000 1.000000 -0.000074 Z 0.001081 0.000074 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43609 0.02535 0.02512 Rotational constants (GHZ): 9.08672 0.52815 0.52350 Zero-point vibrational energy 519759.6 (Joules/Mol) 124.22552 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.46 91.79 92.43 169.11 175.72 (Kelvin) 339.85 339.88 401.56 423.45 429.46 546.79 695.66 758.92 1072.51 1073.04 1134.35 1259.63 1262.55 1273.39 1294.72 1481.95 1490.54 1594.95 1595.31 1615.31 1625.47 1658.09 1815.69 1817.94 1882.91 1888.69 1907.52 1908.14 1987.10 1991.96 2035.70 2035.75 2125.24 2125.85 2150.02 2150.24 2157.41 2157.43 2171.05 2171.15 3354.95 4319.43 4319.57 4342.67 4342.97 4349.26 4350.09 4359.86 4359.86 4396.42 4396.45 4433.77 4433.88 4438.75 4438.80 Zero-point correction= 0.197966 (Hartree/Particle) Thermal correction to Energy= 0.208627 Thermal correction to Enthalpy= 0.209571 Thermal correction to Gibbs Free Energy= 0.159721 Sum of electronic and zero-point Energies= -313.133747 Sum of electronic and thermal Energies= -313.123086 Sum of electronic and thermal Enthalpies= -313.122142 Sum of electronic and thermal Free Energies= -313.171992 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.915 36.553 104.919 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.005 Rotational 0.889 2.981 29.238 Vibrational 129.138 30.592 35.676 Vibration 1 0.593 1.987 8.297 Vibration 2 0.597 1.972 4.336 Vibration 3 0.597 1.971 4.323 Vibration 4 0.608 1.935 3.140 Vibration 5 0.610 1.931 3.066 Vibration 6 0.655 1.785 1.831 Vibration 7 0.655 1.785 1.831 Vibration 8 0.679 1.712 1.539 Vibration 9 0.689 1.684 1.449 Vibration 10 0.692 1.677 1.425 Vibration 11 0.750 1.513 1.039 Vibration 12 0.840 1.287 0.701 Vibration 13 0.882 1.189 0.593 Q Log10(Q) Ln(Q) Total Bot 0.341686D-73 -73.466373 -169.162575 Total V=0 0.390454D+18 17.591570 40.506087 Vib (Bot) 0.137407D-86 -86.861992 -200.007127 Vib (Bot) 1 0.239266D+02 1.378881 3.174991 Vib (Bot) 2 0.323537D+01 0.509924 1.174144 Vib (Bot) 3 0.321293D+01 0.506902 1.167185 Vib (Bot) 4 0.173966D+01 0.240464 0.553690 Vib (Bot) 5 0.167245D+01 0.223353 0.514289 Vib (Bot) 6 0.831543D+00 -0.080115 -0.184472 Vib (Bot) 7 0.831453D+00 -0.080162 -0.184580 Vib (Bot) 8 0.689188D+00 -0.161662 -0.372242 Vib (Bot) 9 0.648230D+00 -0.188271 -0.433509 Vib (Bot) 10 0.637664D+00 -0.195408 -0.449943 Vib (Bot) 11 0.475739D+00 -0.322631 -0.742886 Vib (Bot) 12 0.344857D+00 -0.462361 -1.064625 Vib (Bot) 13 0.303907D+00 -0.517259 -1.191032 Vib (V=0) 0.157019D+05 4.195952 9.661535 Vib (V=0) 1 0.244318D+02 1.387956 3.195886 Vib (V=0) 2 0.377378D+01 0.576777 1.328077 Vib (V=0) 3 0.375161D+01 0.574217 1.322184 Vib (V=0) 4 0.231009D+01 0.363629 0.837286 Vib (V=0) 5 0.224559D+01 0.351331 0.808969 Vib (V=0) 6 0.147029D+01 0.167403 0.385460 Vib (V=0) 7 0.147021D+01 0.167380 0.385408 Vib (V=0) 8 0.135146D+01 0.130802 0.301184 Vib (V=0) 9 0.131866D+01 0.120133 0.276615 Vib (V=0) 10 0.131032D+01 0.117377 0.270270 Vib (V=0) 11 0.119017D+01 0.075607 0.174092 Vib (V=0) 12 0.110739D+01 0.044302 0.102009 Vib (V=0) 13 0.108512D+01 0.035476 0.081686 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.454142D+08 7.657191 17.631335 Rotational 0.547554D+06 5.738427 13.213217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004884 -0.000053835 -0.000003799 2 6 0.000002466 0.000002657 0.000007090 3 6 -0.000002496 0.000002658 -0.000007083 4 6 0.000004909 -0.000053826 0.000003803 5 6 0.000005049 0.000013956 0.000001953 6 6 0.000001511 -0.000001166 0.000001858 7 1 -0.000000016 0.000000009 -0.000000548 8 1 0.000000039 0.000000801 -0.000000446 9 1 -0.000000428 0.000000009 0.000000427 10 1 0.000002431 0.000002302 0.000003049 11 1 -0.000000742 -0.000000790 -0.000001119 12 1 -0.000010159 0.000028259 -0.000000293 13 1 -0.000001207 0.000007789 -0.000005608 14 6 -0.000005039 0.000013962 -0.000001955 15 6 -0.000001515 -0.000001166 -0.000001851 16 1 0.000000429 0.000000010 -0.000000431 17 1 0.000000015 0.000000008 0.000000549 18 1 -0.000000036 0.000000798 0.000000445 19 1 -0.000002437 0.000002300 -0.000003047 20 1 0.000000740 -0.000000790 0.000001120 21 1 0.000010161 0.000028267 0.000000288 22 1 0.000001209 0.000007790 0.000005601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053835 RMS 0.000011350 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030031 RMS 0.000005012 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00214 0.00214 0.00282 0.00283 Eigenvalues --- 0.02591 0.02624 0.03195 0.03465 0.03564 Eigenvalues --- 0.03641 0.03899 0.03903 0.03990 0.04524 Eigenvalues --- 0.04525 0.04558 0.04565 0.04998 0.05885 Eigenvalues --- 0.06055 0.06961 0.06966 0.08503 0.09879 Eigenvalues --- 0.09991 0.10280 0.12096 0.12097 0.12616 Eigenvalues --- 0.12688 0.13330 0.13361 0.15817 0.15819 Eigenvalues --- 0.16796 0.17162 0.21862 0.21940 0.26818 Eigenvalues --- 0.26938 0.29179 0.29245 0.31859 0.31863 Eigenvalues --- 0.31898 0.31948 0.32491 0.32491 0.32872 Eigenvalues --- 0.32874 0.33092 0.33093 0.33517 0.33520 Eigenvalues --- 0.34101 0.34102 0.34898 0.35127 1.06671 Angle between quadratic step and forces= 85.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050636 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76337 0.00000 0.00000 0.00000 0.00000 2.76337 R2 2.90978 0.00002 0.00000 0.00007 0.00007 2.90985 R3 2.07156 -0.00003 0.00000 -0.00010 -0.00010 2.07146 R4 2.07141 0.00001 0.00000 0.00003 0.00003 2.07144 R5 2.27272 -0.00000 0.00000 0.00000 0.00000 2.27272 R6 2.76337 0.00000 0.00000 0.00000 0.00000 2.76337 R7 2.90978 0.00002 0.00000 0.00007 0.00007 2.90985 R8 2.07156 -0.00003 0.00000 -0.00010 -0.00010 2.07146 R9 2.07141 0.00001 0.00000 0.00003 0.00003 2.07144 R10 2.88787 0.00000 0.00000 0.00000 0.00000 2.88787 R11 2.06649 0.00000 0.00000 -0.00000 -0.00000 2.06649 R12 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R13 2.06398 -0.00000 0.00000 -0.00000 -0.00000 2.06398 R14 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 R15 2.06679 -0.00000 0.00000 -0.00000 -0.00000 2.06679 R16 2.88787 0.00000 0.00000 0.00000 0.00000 2.88787 R17 2.06649 0.00000 0.00000 -0.00000 -0.00000 2.06649 R18 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R19 2.06679 -0.00000 0.00000 -0.00000 -0.00000 2.06679 R20 2.06398 -0.00000 0.00000 -0.00000 -0.00000 2.06398 R21 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A1 1.98302 0.00000 0.00000 -0.00002 -0.00002 1.98299 A2 1.90674 0.00000 0.00000 0.00005 0.00005 1.90679 A3 1.90675 -0.00000 0.00000 -0.00003 -0.00003 1.90672 A4 1.90658 0.00000 0.00000 0.00001 0.00001 1.90659 A5 1.90644 -0.00000 0.00000 -0.00005 -0.00005 1.90639 A6 1.84958 0.00000 0.00000 0.00005 0.00005 1.84963 A7 1.98302 0.00000 0.00000 -0.00002 -0.00002 1.98299 A8 1.90674 0.00000 0.00000 0.00005 0.00005 1.90679 A9 1.90675 -0.00000 0.00000 -0.00003 -0.00003 1.90672 A10 1.90658 0.00000 0.00000 0.00001 0.00001 1.90659 A11 1.90644 -0.00000 0.00000 -0.00005 -0.00005 1.90639 A12 1.84958 0.00000 0.00000 0.00005 0.00005 1.84963 A13 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A14 1.89971 0.00000 0.00000 0.00004 0.00004 1.89975 A15 1.89978 -0.00000 0.00000 -0.00003 -0.00003 1.89975 A16 1.92131 -0.00000 0.00000 0.00000 0.00000 1.92131 A17 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A18 1.85660 -0.00000 0.00000 -0.00000 -0.00000 1.85660 A19 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A20 1.94267 0.00000 0.00000 0.00001 0.00001 1.94268 A21 1.94271 -0.00000 0.00000 -0.00001 -0.00001 1.94270 A22 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87857 A23 1.87859 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A24 1.87796 -0.00000 0.00000 -0.00000 -0.00000 1.87796 A25 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A26 1.89971 0.00000 0.00000 0.00004 0.00004 1.89975 A27 1.89978 -0.00000 0.00000 -0.00003 -0.00003 1.89975 A28 1.92131 -0.00000 0.00000 0.00000 0.00000 1.92131 A29 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A30 1.85660 -0.00000 0.00000 -0.00000 -0.00000 1.85660 A31 1.94271 -0.00000 0.00000 -0.00001 -0.00001 1.94270 A32 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A33 1.94267 0.00000 0.00000 0.00001 0.00001 1.94268 A34 1.87859 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A35 1.87796 -0.00000 0.00000 -0.00000 -0.00000 1.87796 A36 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87857 A37 3.12201 -0.00000 0.00000 -0.00009 -0.00009 3.12192 A38 3.12201 -0.00000 0.00000 -0.00009 -0.00009 3.12192 A39 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 A40 3.14539 -0.00000 0.00000 -0.00000 -0.00000 3.14539 D1 1.78202 -0.00000 0.00000 0.00096 0.00096 1.78298 D2 -2.36846 -0.00000 0.00000 0.00098 0.00098 -2.36748 D3 -0.34703 0.00000 0.00000 0.00107 0.00107 -0.34595 D4 -2.36846 -0.00000 0.00000 0.00098 0.00098 -2.36748 D5 -0.23576 -0.00000 0.00000 0.00101 0.00101 -0.23475 D6 1.78568 0.00000 0.00000 0.00110 0.00110 1.78678 D7 -0.34703 0.00000 0.00000 0.00107 0.00107 -0.34595 D8 1.78568 0.00000 0.00000 0.00110 0.00110 1.78678 D9 -2.47608 0.00000 0.00000 0.00119 0.00119 -2.47489 D10 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D11 -1.00919 0.00000 0.00000 0.00003 0.00003 -1.00916 D12 1.00754 0.00000 0.00000 0.00003 0.00003 1.00757 D13 1.00700 -0.00000 0.00000 -0.00006 -0.00006 1.00694 D14 3.14024 -0.00000 0.00000 -0.00003 -0.00003 3.14021 D15 -1.12622 -0.00000 0.00000 -0.00003 -0.00003 -1.12625 D16 -1.00876 -0.00000 0.00000 -0.00010 -0.00010 -1.00886 D17 1.12447 -0.00000 0.00000 -0.00007 -0.00007 1.12440 D18 3.14120 -0.00000 0.00000 -0.00007 -0.00007 3.14113 D19 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D20 -1.00919 0.00000 0.00000 0.00003 0.00003 -1.00916 D21 1.00754 0.00000 0.00000 0.00003 0.00003 1.00757 D22 1.00700 -0.00000 0.00000 -0.00006 -0.00006 1.00694 D23 3.14024 -0.00000 0.00000 -0.00003 -0.00003 3.14021 D24 -1.12622 -0.00000 0.00000 -0.00003 -0.00003 -1.12625 D25 -1.00876 -0.00000 0.00000 -0.00010 -0.00010 -1.00886 D26 1.12447 -0.00000 0.00000 -0.00007 -0.00007 1.12440 D27 3.14120 -0.00000 0.00000 -0.00007 -0.00007 3.14113 D28 3.14143 0.00000 0.00000 0.00002 0.00002 3.14145 D29 -1.04767 0.00000 0.00000 0.00003 0.00003 -1.04764 D30 1.04729 0.00000 0.00000 0.00003 0.00003 1.04732 D31 1.02047 -0.00000 0.00000 -0.00003 -0.00003 1.02045 D32 3.11456 -0.00000 0.00000 -0.00002 -0.00002 3.11454 D33 -1.07367 -0.00000 0.00000 -0.00002 -0.00002 -1.07369 D34 -1.02074 -0.00000 0.00000 -0.00002 -0.00002 -1.02076 D35 1.07334 -0.00000 0.00000 -0.00001 -0.00001 1.07333 D36 -3.11488 -0.00000 0.00000 -0.00001 -0.00001 -3.11490 D37 1.04729 0.00000 0.00000 0.00003 0.00003 1.04732 D38 3.14143 0.00000 0.00000 0.00002 0.00002 3.14145 D39 -1.04767 0.00000 0.00000 0.00003 0.00003 -1.04764 D40 -1.07367 -0.00000 0.00000 -0.00002 -0.00002 -1.07369 D41 1.02047 -0.00000 0.00000 -0.00003 -0.00003 1.02045 D42 3.11456 -0.00000 0.00000 -0.00002 -0.00002 3.11454 D43 -3.11488 -0.00000 0.00000 -0.00001 -0.00001 -3.11490 D44 -1.02074 -0.00000 0.00000 -0.00002 -0.00002 -1.02076 D45 1.07334 -0.00000 0.00000 -0.00001 -0.00001 1.07333 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001630 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-6.677321D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4623 -DE/DX = 0.0 ! ! R2 R(1,14) 1.5398 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2027 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4623 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5398 -DE/DX = 0.0 ! ! R8 R(4,12) 1.0962 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0961 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5282 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0935 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0935 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0937 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0937 -DE/DX = 0.0 ! ! R16 R(14,15) 1.5282 -DE/DX = 0.0 ! ! R17 R(14,19) 1.0935 -DE/DX = 0.0 ! ! R18 R(14,20) 1.0935 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0937 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0922 -DE/DX = 0.0 ! ! R21 R(15,18) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,14) 113.6184 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.2484 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.2486 -DE/DX = 0.0 ! ! A4 A(14,1,21) 109.2387 -DE/DX = 0.0 ! ! A5 A(14,1,22) 109.2311 -DE/DX = 0.0 ! ! A6 A(21,1,22) 105.9728 -DE/DX = 0.0 ! ! A7 A(3,4,5) 113.6184 -DE/DX = 0.0 ! ! A8 A(3,4,12) 109.2484 -DE/DX = 0.0 ! ! A9 A(3,4,13) 109.2486 -DE/DX = 0.0 ! ! A10 A(5,4,12) 109.2387 -DE/DX = 0.0 ! ! A11 A(5,4,13) 109.2311 -DE/DX = 0.0 ! ! A12 A(12,4,13) 105.9728 -DE/DX = 0.0 ! ! A13 A(4,5,6) 112.4132 -DE/DX = 0.0 ! ! A14 A(4,5,10) 108.8454 -DE/DX = 0.0 ! ! A15 A(4,5,11) 108.8494 -DE/DX = 0.0 ! ! A16 A(6,5,10) 110.0831 -DE/DX = 0.0 ! ! A17 A(6,5,11) 110.08 -DE/DX = 0.0 ! ! A18 A(10,5,11) 106.3753 -DE/DX = 0.0 ! ! A19 A(5,6,7) 111.17 -DE/DX = 0.0 ! ! A20 A(5,6,8) 111.307 -DE/DX = 0.0 ! ! A21 A(5,6,9) 111.3088 -DE/DX = 0.0 ! ! A22 A(7,6,8) 107.6337 -DE/DX = 0.0 ! ! A23 A(7,6,9) 107.6352 -DE/DX = 0.0 ! ! A24 A(8,6,9) 107.5991 -DE/DX = 0.0 ! ! A25 A(1,14,15) 112.4132 -DE/DX = 0.0 ! ! A26 A(1,14,19) 108.8454 -DE/DX = 0.0 ! ! A27 A(1,14,20) 108.8494 -DE/DX = 0.0 ! ! A28 A(15,14,19) 110.0831 -DE/DX = 0.0 ! ! A29 A(15,14,20) 110.08 -DE/DX = 0.0 ! ! A30 A(19,14,20) 106.3753 -DE/DX = 0.0 ! ! A31 A(14,15,16) 111.3088 -DE/DX = 0.0 ! ! A32 A(14,15,17) 111.17 -DE/DX = 0.0 ! ! A33 A(14,15,18) 111.307 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.6352 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.5991 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.6337 -DE/DX = 0.0 ! ! A37 L(1,2,3,20,-1) 178.8779 -DE/DX = 0.0 ! ! A38 L(2,3,4,11,-1) 178.8779 -DE/DX = 0.0 ! ! A39 L(1,2,3,20,-2) 179.7823 -DE/DX = 0.0 ! ! A40 L(2,3,4,11,-2) 180.2177 -DE/DX = 0.0 ! ! D1 D(14,1,4,5) 102.1024 -DE/DX = 0.0 ! ! D2 D(14,1,4,12) -135.7028 -DE/DX = 0.0 ! ! D3 D(14,1,4,13) -19.8831 -DE/DX = 0.0 ! ! D4 D(21,1,4,5) -135.7028 -DE/DX = 0.0 ! ! D5 D(21,1,4,12) -13.508 -DE/DX = 0.0 ! ! D6 D(21,1,4,13) 102.3117 -DE/DX = 0.0 ! ! D7 D(22,1,4,5) -19.8831 -DE/DX = 0.0 ! ! D8 D(22,1,4,12) 102.3117 -DE/DX = 0.0 ! ! D9 D(22,1,4,13) -141.8687 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 179.9521 -DE/DX = 0.0 ! ! D11 D(2,1,14,19) -57.8223 -DE/DX = 0.0 ! ! D12 D(2,1,14,20) 57.7278 -DE/DX = 0.0 ! ! D13 D(21,1,14,15) 57.6969 -DE/DX = 0.0 ! ! D14 D(21,1,14,19) 179.9224 -DE/DX = 0.0 ! ! D15 D(21,1,14,20) -64.5275 -DE/DX = 0.0 ! ! D16 D(22,1,14,15) -57.7979 -DE/DX = 0.0 ! ! D17 D(22,1,14,19) 64.4276 -DE/DX = 0.0 ! ! D18 D(22,1,14,20) 179.9777 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 179.9521 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -57.8223 -DE/DX = 0.0 ! ! D21 D(3,4,5,11) 57.7278 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 57.6969 -DE/DX = 0.0 ! ! D23 D(12,4,5,10) 179.9224 -DE/DX = 0.0 ! ! D24 D(12,4,5,11) -64.5275 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -57.7979 -DE/DX = 0.0 ! ! D26 D(13,4,5,10) 64.4276 -DE/DX = 0.0 ! ! D27 D(13,4,5,11) 179.9777 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 179.9908 -DE/DX = 0.0 ! ! D29 D(4,5,6,8) -60.0269 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 60.0053 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 58.4687 -DE/DX = 0.0 ! ! D32 D(10,5,6,8) 178.4511 -DE/DX = 0.0 ! ! D33 D(10,5,6,9) -61.5168 -DE/DX = 0.0 ! ! D34 D(11,5,6,7) -58.4843 -DE/DX = 0.0 ! ! D35 D(11,5,6,8) 61.4981 -DE/DX = 0.0 ! ! D36 D(11,5,6,9) -178.4697 -DE/DX = 0.0 ! ! D37 D(1,14,15,16) 60.0053 -DE/DX = 0.0 ! ! D38 D(1,14,15,17) 179.9908 -DE/DX = 0.0 ! ! D39 D(1,14,15,18) -60.0269 -DE/DX = 0.0 ! ! D40 D(19,14,15,16) -61.5168 -DE/DX = 0.0 ! ! D41 D(19,14,15,17) 58.4687 -DE/DX = 0.0 ! ! D42 D(19,14,15,18) 178.4511 -DE/DX = 0.0 ! ! D43 D(20,14,15,16) -178.4697 -DE/DX = 0.0 ! ! D44 D(20,14,15,17) -58.4843 -DE/DX = 0.0 ! ! D45 D(20,14,15,18) 61.4981 -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 0.809577D-01 0.205774D+00 0.686388D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.809577D-01 0.205774D+00 0.686388D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.997259D+02 0.147778D+02 0.164426D+02 aniso 0.607567D+02 0.900322D+01 0.100174D+02 xx 0.139675D+03 0.206977D+02 0.230293D+02 yx 0.246785D-03 0.365698D-04 0.406894D-04 yy 0.790911D+02 0.117201D+02 0.130404D+02 zx -0.575186D+01 -0.852338D+00 -0.948354D+00 zy 0.338023D-04 0.500898D-05 0.557324D-05 zz 0.804117D+02 0.119158D+02 0.132581D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 0.00000000 6 2.68033245 0.67197480 -0.02185819 6 4.87442893 1.26460535 -0.02186518 6 7.55476150 1.93658017 -0.00002400 6 9.17740009 0.20367642 1.68250018 6 11.96702008 0.95035706 1.66546095 1 13.08118416 -0.30188208 2.86984424 1 12.75885230 0.85309055 -0.24113032 1 12.23202541 2.88082428 2.35444161 1 8.43849804 0.26380703 3.61143211 1 8.96116758 -1.74722309 1.03634421 1 8.28694719 1.88742751 -1.93725155 1 7.76229347 3.89625036 0.63823306 6 -1.62262879 1.73290723 1.68253006 6 -4.41224888 0.98622656 1.66550861 1 -4.67725020 -0.94423925 2.35449480 1 -5.52640594 2.23846818 2.86989582 1 -5.20409220 1.08348913 -0.24107824 1 -0.88371551 1.67278060 3.61145780 1 -1.40640006 3.68380541 1.03636881 1 -0.73219698 0.04914869 -1.93722339 1 -0.20752825 -1.95966887 0.63826231 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.809577D-01 0.205774D+00 0.686388D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.809577D-01 0.205774D+00 0.686388D+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 0.997259D+02 0.147778D+02 0.164426D+02 aniso 0.607567D+02 0.900322D+01 0.100174D+02 xx 0.139675D+03 0.206977D+02 0.230292D+02 yx 0.575269D+01 0.852461D+00 0.948491D+00 yy 0.804119D+02 0.119158D+02 0.132581D+02 zx -0.181920D-03 -0.269577D-04 -0.299945D-04 zy -0.177708D-04 -0.263337D-05 -0.293001D-05 zz 0.790911D+02 0.117201D+02 0.130404D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C8H14\ESSELMAN\21-Jan-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C8H14 4-octyne C2\\0,1\C,0.,0.,0.\C,1.418376,-0.011573,-0. 355573\C,2.57944626,-0.01158338,-0.66916329\C,3.997822,-0.00003167,-1. 024738\C,4.85646,0.890401,-0.107778\C,6.332669,0.881376,-0.502883\H,6. 922241,1.518765,0.159735\H,6.751702,-0.127539,-0.451332\H,6.472913,1.2 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A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 34 minutes 5.6 seconds. Elapsed time: 0 days 0 hours 34 minutes 12.2 seconds. File lengths (MBytes): RWF= 160 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 21 20:20:18 2025.