Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262235/Gau-29650.inp" -scrdir="/scratch/webmo-1704971/262235/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29652. 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 23-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq ------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=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=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C6H15B Markovnikov TS --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 3 A4 4 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 7 B9 1 A8 2 D7 0 C 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 H 11 B12 1 A11 2 D10 0 H 11 B13 1 A12 2 D11 0 C 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 15 B16 1 A15 2 D14 0 H 15 B17 1 A16 2 D15 0 H 1 B18 2 A17 3 D16 0 B 19 B19 1 A18 2 D17 0 H 20 B20 19 A19 1 D18 0 H 20 B21 19 A20 21 D19 0 Variables: B1 1.52273 B2 1.37339 B3 1.08029 B4 1.07977 B5 1.08583 B6 1.54863 B7 1.09262 B8 1.09317 B9 1.09192 B10 1.53495 B11 1.09236 B12 1.09201 B13 1.09063 B14 1.53783 B15 1.09246 B16 1.09082 B17 1.09344 B18 3.9595 B19 1.19419 B20 1.19613 B21 1.21037 A1 126.423 A2 120.74317 A3 120.46354 A4 117.08318 A5 105.13566 A6 109.83588 A7 111.50344 A8 111.21908 A9 113.07486 A10 109.57209 A11 112.07043 A12 111.29301 A13 110.55898 A14 110.19925 A15 111.35507 A16 111.2564 A17 24.87173 A18 31.98984 A19 120.73532 A20 110.12643 D1 -6.74287 D2 154.36218 D3 -168.00957 D4 -87.66139 D5 -177.65076 D6 -58.23212 D7 62.51187 D8 31.70332 D9 -179.62904 D10 -60.63363 D11 60.78705 D12 155.24739 D13 172.3975 D14 -67.63257 D15 52.92791 D16 94.76843 D17 -134.14621 D18 166.06213 D19 126.59084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5227 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5486 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5349 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.5378 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3734 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0858 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0803 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0798 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.8541 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0926 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0932 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0924 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.092 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0906 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0925 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0908 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0934 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.1942 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.1961 calculate D2E/DX2 analytically ! ! R21 R(20,22) 1.2104 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 105.1357 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 113.0749 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.559 calculate D2E/DX2 analytically ! ! A4 A(7,1,11) 109.46 calculate D2E/DX2 analytically ! ! A5 A(7,1,15) 108.6581 calculate D2E/DX2 analytically ! ! A6 A(11,1,15) 109.7767 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 126.423 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 114.0885 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 117.0832 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7432 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 120.4635 calculate D2E/DX2 analytically ! ! A12 A(2,3,20) 72.8777 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 116.2144 calculate D2E/DX2 analytically ! ! A14 A(4,3,20) 109.3114 calculate D2E/DX2 analytically ! ! A15 A(5,3,20) 103.8004 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 109.8359 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 111.5034 calculate D2E/DX2 analytically ! ! A18 A(1,7,10) 111.2191 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 107.7883 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 108.2688 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 108.1018 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 109.5721 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 112.0704 calculate D2E/DX2 analytically ! ! A24 A(1,11,14) 111.293 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.301 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.1659 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.2817 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 110.1993 calculate D2E/DX2 analytically ! ! A29 A(1,15,17) 111.3551 calculate D2E/DX2 analytically ! ! A30 A(1,15,18) 111.2564 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.1134 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 107.765 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.0173 calculate D2E/DX2 analytically ! ! A34 A(3,20,19) 103.177 calculate D2E/DX2 analytically ! ! A35 A(3,20,21) 98.1464 calculate D2E/DX2 analytically ! ! A36 A(3,20,22) 116.8498 calculate D2E/DX2 analytically ! ! A37 A(19,20,21) 120.7353 calculate D2E/DX2 analytically ! ! A38 A(19,20,22) 110.1264 calculate D2E/DX2 analytically ! ! A39 A(21,20,22) 107.7716 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -87.6614 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 74.085 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 31.7033 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,6) -166.5503 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 155.2474 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,6) -43.0062 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) -177.6508 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -58.2321 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) 62.5119 calculate D2E/DX2 analytically ! ! D10 D(11,1,7,8) 60.6008 calculate D2E/DX2 analytically ! ! D11 D(11,1,7,9) -179.9805 calculate D2E/DX2 analytically ! ! D12 D(11,1,7,10) -59.2365 calculate D2E/DX2 analytically ! ! D13 D(15,1,7,8) -59.2715 calculate D2E/DX2 analytically ! ! D14 D(15,1,7,9) 60.1471 calculate D2E/DX2 analytically ! ! D15 D(15,1,7,10) -179.1089 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,12) -179.629 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,13) -60.6336 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,14) 60.787 calculate D2E/DX2 analytically ! ! D19 D(7,1,11,12) -62.7869 calculate D2E/DX2 analytically ! ! D20 D(7,1,11,13) 56.2085 calculate D2E/DX2 analytically ! ! D21 D(7,1,11,14) 177.6292 calculate D2E/DX2 analytically ! ! D22 D(15,1,11,12) 56.397 calculate D2E/DX2 analytically ! ! D23 D(15,1,11,13) 175.3924 calculate D2E/DX2 analytically ! ! D24 D(15,1,11,14) -63.1869 calculate D2E/DX2 analytically ! ! D25 D(2,1,15,16) 172.3975 calculate D2E/DX2 analytically ! ! D26 D(2,1,15,17) -67.6326 calculate D2E/DX2 analytically ! ! D27 D(2,1,15,18) 52.9279 calculate D2E/DX2 analytically ! ! D28 D(7,1,15,16) 57.5011 calculate D2E/DX2 analytically ! ! D29 D(7,1,15,17) 177.471 calculate D2E/DX2 analytically ! ! D30 D(7,1,15,18) -61.9685 calculate D2E/DX2 analytically ! ! D31 D(11,1,15,16) -62.174 calculate D2E/DX2 analytically ! ! D32 D(11,1,15,17) 57.796 calculate D2E/DX2 analytically ! ! D33 D(11,1,15,18) 178.3564 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,4) -6.7429 calculate D2E/DX2 analytically ! ! D35 D(1,2,3,5) 154.3622 calculate D2E/DX2 analytically ! ! D36 D(1,2,3,20) -109.416 calculate D2E/DX2 analytically ! ! D37 D(6,2,3,4) -168.0096 calculate D2E/DX2 analytically ! ! D38 D(6,2,3,5) -6.9045 calculate D2E/DX2 analytically ! ! D39 D(6,2,3,20) 89.3172 calculate D2E/DX2 analytically ! ! D40 D(2,3,20,19) -109.4491 calculate D2E/DX2 analytically ! ! D41 D(2,3,20,21) 126.2349 calculate D2E/DX2 analytically ! ! D42 D(2,3,20,22) 11.5229 calculate D2E/DX2 analytically ! ! D43 D(4,3,20,19) 133.2389 calculate D2E/DX2 analytically ! ! D44 D(4,3,20,21) 8.9228 calculate D2E/DX2 analytically ! ! D45 D(4,3,20,22) -105.7891 calculate D2E/DX2 analytically ! ! D46 D(5,3,20,19) 8.6243 calculate D2E/DX2 analytically ! ! D47 D(5,3,20,21) -115.6918 calculate D2E/DX2 analytically ! ! D48 D(5,3,20,22) 129.5963 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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= 118 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.522734 3 6 0 1.105107 0.000000 2.338174 4 1 0 2.096931 -0.109016 1.924123 5 1 0 1.047406 0.402702 3.338380 6 1 0 -0.941394 0.310491 1.965915 7 6 0 0.061000 1.493659 -0.404355 8 1 0 0.022568 1.585062 -1.492471 9 1 0 -0.781500 2.055128 0.007914 10 1 0 0.983794 1.960559 -0.054021 11 6 0 1.201423 -0.742110 -0.601598 12 1 0 1.148151 -0.701372 -1.691899 13 1 0 2.151554 -0.292357 -0.305847 14 1 0 1.210689 -1.790331 -0.300548 15 6 0 -1.307593 -0.602881 -0.540040 16 1 0 -1.361032 -0.478153 -1.624045 17 1 0 -1.375267 -1.668619 -0.317550 18 1 0 -2.181002 -0.110240 -0.104073 19 1 0 -0.138436 -1.659553 3.592259 20 5 0 0.316135 -1.671155 2.488035 21 1 0 1.276362 -2.335750 2.229199 22 1 0 -0.547886 -1.941783 1.684782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522734 0.000000 3 C 2.586179 1.373392 0.000000 4 H 2.848026 2.137783 1.080295 0.000000 5 H 3.521932 2.134432 1.079773 1.833979 0.000000 6 H 2.201692 1.085835 2.103129 3.067434 2.418158 7 C 1.548626 2.438936 3.292817 3.483589 4.021349 8 H 2.177246 3.406521 4.284642 4.341198 5.077932 9 H 2.198717 2.670013 3.634962 4.079306 4.143357 10 H 2.194211 2.701444 3.095336 3.071688 3.733544 11 C 1.534948 2.550868 3.033523 2.753544 4.105818 12 H 2.161642 3.484829 4.090876 3.785060 5.151003 13 H 2.192760 2.838726 2.858561 2.238161 3.870741 14 H 2.182059 2.827615 3.190499 2.925987 4.251805 15 C 1.537826 2.515611 3.803775 4.231641 4.647511 16 H 2.172225 3.461684 4.691445 4.968225 5.585887 17 H 2.185518 2.839418 3.998677 4.417422 4.850313 18 H 2.186265 2.723127 4.095759 4.734373 4.747231 19 H 3.959496 2.656354 2.423478 3.191192 2.392398 20 B 3.013805 1.955635 1.854103 2.435059 2.357695 21 H 3.471910 2.753892 2.344554 2.392645 2.963414 22 H 2.628534 2.024095 2.632457 3.226666 3.282674 6 7 8 9 10 6 H 0.000000 7 C 2.832465 0.000000 8 H 3.809749 1.092625 0.000000 9 H 2.627373 1.093169 1.765968 0.000000 10 H 3.241792 1.091915 1.770337 1.768910 0.000000 11 C 3.505960 2.517566 2.756644 3.482532 2.766157 12 H 4.332397 2.767279 2.556265 3.769776 3.129782 13 H 3.884669 2.751359 3.076583 3.769872 2.550041 14 H 3.765868 3.480970 3.771682 4.341833 3.765824 15 C 2.692241 2.507376 2.731948 2.764424 3.472448 16 H 3.699441 2.719901 2.487672 3.068658 3.729679 17 H 3.052758 3.474248 3.731061 3.784809 4.336537 18 H 2.449182 2.772947 3.107639 2.580692 3.782414 19 H 2.677837 5.094648 6.033898 5.201914 5.259275 20 B 2.404353 4.295005 5.151074 4.608795 4.482987 21 H 3.462709 4.803862 5.549378 5.333733 4.874112 22 H 2.303611 4.066632 4.781107 4.340710 4.538475 11 12 13 14 15 11 C 0.000000 12 H 1.092362 0.000000 13 H 1.092014 1.759332 0.000000 14 H 1.090634 1.767936 1.768948 0.000000 15 C 2.513630 2.714251 3.480943 2.794483 0.000000 16 H 2.771507 2.520007 3.756385 3.176036 1.092464 17 H 2.752896 3.031838 3.785855 2.588875 1.090816 18 H 3.476722 3.735491 4.341074 3.790102 1.093438 19 H 4.497261 5.522295 4.723188 4.122036 4.422599 20 B 3.345548 4.370879 3.616023 2.930977 3.598186 21 H 3.249418 4.250017 3.371628 2.588709 4.165135 22 H 3.118787 3.977076 3.737671 2.656513 2.705485 16 17 18 19 20 16 H 0.000000 17 H 1.767581 0.000000 18 H 1.765793 1.767293 0.000000 19 H 5.486372 4.100785 4.498368 0.000000 20 B 4.598407 3.275997 3.923159 1.194185 0.000000 21 H 5.025336 3.736594 4.727623 2.077697 1.196126 22 H 3.708336 2.183692 3.036712 1.971236 1.210367 21 22 21 H 0.000000 22 H 1.944089 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] 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 -0.690710 0.029197 0.003311 2 6 0 0.680407 -0.230779 -0.605925 3 6 0 1.695093 -0.967716 -0.045978 4 1 0 1.612475 -1.343685 0.963407 5 1 0 2.438789 -1.438936 -0.671100 6 1 0 0.730869 -0.052992 -1.675917 7 6 0 -1.567046 -1.164935 -0.448714 8 1 0 -2.588866 -1.033653 -0.084739 9 1 0 -1.607995 -1.242064 -1.538389 10 1 0 -1.182381 -2.108395 -0.056037 11 6 0 -0.665334 0.093296 1.536710 12 1 0 -1.674987 0.274704 1.912138 13 1 0 -0.316822 -0.841508 1.980753 14 1 0 -0.021563 0.900198 1.888776 15 6 0 -1.295798 1.325164 -0.561707 16 1 0 -2.329498 1.436414 -0.226198 17 1 0 -0.736100 2.201521 -0.232136 18 1 0 -1.298934 1.317394 -1.655113 19 1 0 3.095076 0.857571 -0.808617 20 5 0 2.220252 0.809788 0.002850 21 1 0 2.465667 0.881982 1.171301 22 1 0 1.373334 1.637137 -0.248568 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5116134 1.9076435 1.7713365 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8305398067 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= 279 RedAO= T EigKep= 1.08D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 ExpMin= 3.15D-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) = -262.558951694 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 279 NBasis= 279 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 279 NOA= 28 NOB= 28 NVA= 251 NVB= 251 **** Warning!!: The largest alpha MO coefficient is 0.62735443D+02 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=780848571. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 1.02D-14 1.45D-09 XBig12= 9.63D-02 1.09D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.02D-14 1.45D-09 XBig12= 8.63D-03 9.34D-03. 63 vectors produced by pass 2 Test12= 1.02D-14 1.45D-09 XBig12= 7.72D-05 1.83D-03. 63 vectors produced by pass 3 Test12= 1.02D-14 1.45D-09 XBig12= 2.13D-07 7.53D-05. 63 vectors produced by pass 4 Test12= 1.02D-14 1.45D-09 XBig12= 3.45D-10 2.25D-06. 37 vectors produced by pass 5 Test12= 1.02D-14 1.45D-09 XBig12= 3.20D-13 7.78D-08. 5 vectors produced by pass 6 Test12= 1.02D-14 1.45D-09 XBig12= 3.71D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 357 with 69 vectors. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.22421 -10.20626 -10.19117 -10.17460 -10.16683 Alpha occ. eigenvalues -- -10.16652 -6.69257 -0.85796 -0.78592 -0.70188 Alpha occ. eigenvalues -- -0.69971 -0.63000 -0.55290 -0.50480 -0.49620 Alpha occ. eigenvalues -- -0.47565 -0.44651 -0.44131 -0.41305 -0.40244 Alpha occ. eigenvalues -- -0.39314 -0.37976 -0.35564 -0.34809 -0.34385 Alpha occ. eigenvalues -- -0.31035 -0.30642 -0.29893 Alpha virt. eigenvalues -- -0.02320 -0.00470 0.01445 0.01711 0.02366 Alpha virt. eigenvalues -- 0.03735 0.04202 0.04404 0.04929 0.05273 Alpha virt. eigenvalues -- 0.06545 0.07440 0.08082 0.08288 0.08496 Alpha virt. eigenvalues -- 0.08688 0.09582 0.10168 0.11134 0.11493 Alpha virt. eigenvalues -- 0.12072 0.12173 0.14126 0.14345 0.15519 Alpha virt. eigenvalues -- 0.15731 0.16573 0.17797 0.17909 0.18763 Alpha virt. eigenvalues -- 0.19337 0.19700 0.20576 0.20898 0.22163 Alpha virt. eigenvalues -- 0.22711 0.22820 0.23580 0.24615 0.25031 Alpha virt. eigenvalues -- 0.25739 0.26328 0.26760 0.27539 0.29164 Alpha virt. eigenvalues -- 0.29287 0.30298 0.31800 0.34196 0.35898 Alpha virt. eigenvalues -- 0.36177 0.38145 0.38685 0.40032 0.41897 Alpha virt. eigenvalues -- 0.42752 0.44309 0.45025 0.46327 0.47935 Alpha virt. eigenvalues -- 0.48356 0.49034 0.50783 0.52131 0.53859 Alpha virt. eigenvalues -- 0.53954 0.55846 0.56545 0.57302 0.58267 Alpha virt. eigenvalues -- 0.59768 0.60124 0.61169 0.62692 0.63003 Alpha virt. eigenvalues -- 0.63575 0.63782 0.64768 0.65178 0.66582 Alpha virt. eigenvalues -- 0.67354 0.68478 0.69036 0.70977 0.73316 Alpha virt. eigenvalues -- 0.74776 0.75097 0.76056 0.76547 0.78401 Alpha virt. eigenvalues -- 0.79839 0.80642 0.85244 0.85835 0.87456 Alpha virt. eigenvalues -- 0.87924 0.92819 0.93517 0.94752 0.97926 Alpha virt. eigenvalues -- 0.99204 1.02015 1.03264 1.04299 1.06621 Alpha virt. eigenvalues -- 1.08199 1.10288 1.11704 1.13819 1.17742 Alpha virt. eigenvalues -- 1.19156 1.19736 1.21400 1.22059 1.24210 Alpha virt. eigenvalues -- 1.25563 1.29849 1.32824 1.34914 1.36093 Alpha virt. eigenvalues -- 1.37433 1.38382 1.41130 1.42990 1.45632 Alpha virt. eigenvalues -- 1.47022 1.48516 1.50399 1.50744 1.53143 Alpha virt. eigenvalues -- 1.55278 1.62964 1.67251 1.73339 1.75263 Alpha virt. eigenvalues -- 1.79853 1.81303 1.82057 1.84417 1.87697 Alpha virt. eigenvalues -- 1.88498 1.90072 1.90816 1.91476 1.93885 Alpha virt. eigenvalues -- 1.96383 1.98434 2.00426 2.05721 2.07360 Alpha virt. eigenvalues -- 2.09738 2.11702 2.12575 2.14858 2.19375 Alpha virt. eigenvalues -- 2.20916 2.22863 2.23544 2.25576 2.26276 Alpha virt. eigenvalues -- 2.28415 2.30468 2.31377 2.33911 2.35574 Alpha virt. eigenvalues -- 2.36390 2.38262 2.38326 2.40144 2.40832 Alpha virt. eigenvalues -- 2.41166 2.43182 2.44751 2.46224 2.47795 Alpha virt. eigenvalues -- 2.50714 2.56921 2.57081 2.59452 2.65951 Alpha virt. eigenvalues -- 2.66521 2.70653 2.71681 2.74275 2.77002 Alpha virt. eigenvalues -- 2.79543 2.80991 2.86681 2.88987 2.91726 Alpha virt. eigenvalues -- 2.93635 2.94774 2.98453 3.00122 3.07698 Alpha virt. eigenvalues -- 3.11158 3.14884 3.17231 3.21072 3.21444 Alpha virt. eigenvalues -- 3.24402 3.24822 3.27494 3.30319 3.31853 Alpha virt. eigenvalues -- 3.32024 3.35824 3.37091 3.45692 3.47891 Alpha virt. eigenvalues -- 3.52565 3.54597 3.55932 3.56832 3.58740 Alpha virt. eigenvalues -- 3.59632 3.62029 3.63615 3.64653 3.66111 Alpha virt. eigenvalues -- 3.67520 3.68716 3.73883 3.75167 3.78395 Alpha virt. eigenvalues -- 3.81298 3.84413 3.87160 3.92677 3.93685 Alpha virt. eigenvalues -- 3.96134 4.01962 4.13335 4.21989 4.22545 Alpha virt. eigenvalues -- 4.23139 4.23766 4.29041 4.30456 4.34710 Alpha virt. eigenvalues -- 4.44711 4.51236 4.52678 4.88491 14.78836 Alpha virt. eigenvalues -- 23.77830 23.92903 24.00997 24.04298 24.06017 Alpha virt. eigenvalues -- 24.11700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282052 -0.253947 0.111632 0.079621 -0.025505 -0.027166 2 C -0.253947 5.621698 0.241190 -0.100746 0.018214 0.393993 3 C 0.111632 0.241190 5.366594 0.401831 0.390069 -0.042285 4 H 0.079621 -0.100746 0.401831 0.575212 -0.036893 0.007299 5 H -0.025505 0.018214 0.390069 -0.036893 0.546164 -0.009218 6 H -0.027166 0.393993 -0.042285 0.007299 -0.009218 0.559270 7 C 0.234185 -0.048113 0.063239 -0.012863 0.000574 -0.022010 8 H -0.048168 0.029529 -0.000588 -0.000029 0.000051 -0.000048 9 H 0.003514 -0.016257 -0.002406 0.000055 0.000106 0.001961 10 H -0.006817 -0.017166 0.002299 -0.000615 0.000064 -0.000065 11 C -0.072478 0.182260 -0.076628 -0.024863 0.006548 0.011577 12 H -0.009437 0.029720 0.003276 -0.000185 0.000003 -0.000194 13 H 0.006154 -0.009687 -0.018129 -0.000206 0.000372 -0.000292 14 H -0.031871 -0.000830 -0.005367 -0.000418 -0.000049 0.000062 15 C 0.221882 -0.003137 -0.097967 0.008486 -0.000165 0.008974 16 H -0.033766 0.033368 -0.002547 -0.000017 0.000016 -0.000392 17 H -0.008346 -0.013972 -0.002259 -0.000001 -0.000020 0.000313 18 H 0.008611 -0.032614 0.008902 0.000013 -0.000032 0.003876 19 H 0.024055 -0.093497 -0.002602 0.003937 -0.011498 0.003056 20 B 0.003224 0.047272 0.064316 0.001158 -0.015960 0.002132 21 H -0.058865 0.035473 -0.023953 -0.014399 0.001976 0.000950 22 H 0.041029 0.049161 -0.072562 0.000737 0.002047 -0.013004 7 8 9 10 11 12 1 C 0.234185 -0.048168 0.003514 -0.006817 -0.072478 -0.009437 2 C -0.048113 0.029529 -0.016257 -0.017166 0.182260 0.029720 3 C 0.063239 -0.000588 -0.002406 0.002299 -0.076628 0.003276 4 H -0.012863 -0.000029 0.000055 -0.000615 -0.024863 -0.000185 5 H 0.000574 0.000051 0.000106 0.000064 0.006548 0.000003 6 H -0.022010 -0.000048 0.001961 -0.000065 0.011577 -0.000194 7 C 5.357435 0.421046 0.382127 0.397110 -0.100138 -0.023187 8 H 0.421046 0.554429 -0.028690 -0.028057 -0.018777 0.001925 9 H 0.382127 -0.028690 0.556572 -0.028674 0.027328 0.000044 10 H 0.397110 -0.028057 -0.028674 0.547488 -0.019859 -0.000018 11 C -0.100138 -0.018777 0.027328 -0.019859 5.541303 0.403744 12 H -0.023187 0.001925 0.000044 -0.000018 0.403744 0.552493 13 H -0.009463 0.000135 -0.000019 0.001433 0.376558 -0.029871 14 H 0.020524 0.000079 -0.000346 0.000007 0.429194 -0.028188 15 C -0.143986 -0.010726 -0.019449 0.026451 -0.085819 -0.025658 16 H -0.016325 0.002183 -0.000169 0.000116 -0.021800 0.001539 17 H 0.023584 0.000091 -0.000000 -0.000402 -0.010615 -0.000290 18 H -0.015139 0.000057 0.001504 -0.000054 0.024149 0.000151 19 H 0.000706 0.000007 0.000003 -0.000005 -0.008726 0.000009 20 B -0.022397 0.000888 0.000666 -0.001047 -0.012693 0.000754 21 H -0.001749 0.000017 0.000015 0.000051 0.019899 0.000054 22 H 0.000018 -0.000083 0.000046 -0.000051 -0.033536 -0.000037 13 14 15 16 17 18 1 C 0.006154 -0.031871 0.221882 -0.033766 -0.008346 0.008611 2 C -0.009687 -0.000830 -0.003137 0.033368 -0.013972 -0.032614 3 C -0.018129 -0.005367 -0.097967 -0.002547 -0.002259 0.008902 4 H -0.000206 -0.000418 0.008486 -0.000017 -0.000001 0.000013 5 H 0.000372 -0.000049 -0.000165 0.000016 -0.000020 -0.000032 6 H -0.000292 0.000062 0.008974 -0.000392 0.000313 0.003876 7 C -0.009463 0.020524 -0.143986 -0.016325 0.023584 -0.015139 8 H 0.000135 0.000079 -0.010726 0.002183 0.000091 0.000057 9 H -0.000019 -0.000346 -0.019449 -0.000169 -0.000000 0.001504 10 H 0.001433 0.000007 0.026451 0.000116 -0.000402 -0.000054 11 C 0.376558 0.429194 -0.085819 -0.021800 -0.010615 0.024149 12 H -0.029871 -0.028188 -0.025658 0.001539 -0.000290 0.000151 13 H 0.569602 -0.028127 0.027071 0.000030 -0.000132 -0.000420 14 H -0.028127 0.514201 -0.019931 0.000077 0.001486 -0.000030 15 C 0.027071 -0.019931 5.396672 0.419227 0.398525 0.375745 16 H 0.000030 0.000077 0.419227 0.556341 -0.028351 -0.030391 17 H -0.000132 0.001486 0.398525 -0.028351 0.533443 -0.026932 18 H -0.000420 -0.000030 0.375745 -0.030391 -0.026932 0.562955 19 H -0.000018 0.000025 0.008825 -0.000005 -0.000167 0.000015 20 B -0.000510 -0.002585 0.002998 -0.000076 -0.005902 0.001454 21 H 0.000502 -0.001164 -0.003830 -0.000034 0.000106 0.000039 22 H 0.000328 -0.000790 0.003291 0.000206 0.001694 -0.000780 19 20 21 22 1 C 0.024055 0.003224 -0.058865 0.041029 2 C -0.093497 0.047272 0.035473 0.049161 3 C -0.002602 0.064316 -0.023953 -0.072562 4 H 0.003937 0.001158 -0.014399 0.000737 5 H -0.011498 -0.015960 0.001976 0.002047 6 H 0.003056 0.002132 0.000950 -0.013004 7 C 0.000706 -0.022397 -0.001749 0.000018 8 H 0.000007 0.000888 0.000017 -0.000083 9 H 0.000003 0.000666 0.000015 0.000046 10 H -0.000005 -0.001047 0.000051 -0.000051 11 C -0.008726 -0.012693 0.019899 -0.033536 12 H 0.000009 0.000754 0.000054 -0.000037 13 H -0.000018 -0.000510 0.000502 0.000328 14 H 0.000025 -0.002585 -0.001164 -0.000790 15 C 0.008825 0.002998 -0.003830 0.003291 16 H -0.000005 -0.000076 -0.000034 0.000206 17 H -0.000167 -0.005902 0.000106 0.001694 18 H 0.000015 0.001454 0.000039 -0.000780 19 H 0.691368 0.472247 -0.017714 -0.019375 20 B 0.472247 3.751454 0.431578 0.356979 21 H -0.017714 0.431578 0.693210 -0.024611 22 H -0.019375 0.356979 -0.024611 0.710068 Mulliken charges: 1 1 C 0.560406 2 C -0.091913 3 C -0.306055 4 H 0.112887 5 H 0.133135 6 H 0.121213 7 C -0.485176 8 H 0.124730 9 H 0.122069 10 H 0.127814 11 C -0.536627 12 H 0.123352 13 H 0.114690 14 H 0.154039 15 C -0.487479 16 H 0.120769 17 H 0.138149 18 H 0.118918 19 H -0.050647 20 B -0.075951 21 H -0.037551 22 H -0.000774 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.560406 2 C 0.029300 3 C -0.060034 7 C -0.110563 11 C -0.144546 15 C -0.109642 20 B -0.164922 APT charges: 1 1 C -0.258377 2 C -0.398473 3 C -0.571103 4 H 0.312229 5 H 0.568698 6 H 0.374709 7 C -0.997325 8 H 0.436374 9 H 0.352490 10 H 0.315404 11 C -0.955215 12 H 0.434914 13 H 0.311779 14 H 0.319564 15 C -0.997391 16 H 0.436874 17 H 0.315605 18 H 0.343170 19 H 0.301948 20 B -0.814151 21 H 0.154153 22 H 0.014124 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.258377 2 C -0.023765 3 C 0.309824 7 C 0.106943 11 C 0.111043 15 C 0.098258 20 B -0.343926 Electronic spatial extent (au): = 893.7244 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5058 Y= -1.8599 Z= -0.4325 Tot= 3.1504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2161 YY= -50.1429 ZZ= -48.1056 XY= -5.1311 XZ= -0.6530 YZ= -0.1352 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0612 YY= 1.0119 ZZ= 3.0493 XY= -5.1311 XZ= -0.6530 YZ= -0.1352 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.1841 YYY= -8.5525 ZZZ= -3.9596 XYY= -5.8693 XXY= -14.6214 XXZ= 0.2692 XZZ= -5.6085 YZZ= -4.0799 YYZ= 1.8101 XYZ= 0.3604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -800.3545 YYYY= -337.7177 ZZZZ= -263.9130 XXXY= -50.0256 XXXZ= -6.9075 YYYX= -21.0875 YYYZ= -0.9936 ZZZX= 0.4473 ZZZY= -0.6617 XXYY= -186.1158 XXZZ= -173.4714 YYZZ= -101.1460 XXYZ= 4.3482 YYXZ= 0.2381 ZZXY= -9.6720 N-N= 3.208305398067D+02 E-N=-1.247403067888D+03 KE= 2.611737954800D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 136.663 1.955 134.458 6.338 -0.464 121.517 Calling FoFJK, ICntrl= 100127 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 -0.000000285 -0.000001006 0.000000140 2 6 0.000001754 -0.000002126 0.000002936 3 6 -0.000000888 0.000010833 0.000006696 4 1 0.000000125 0.000001632 -0.000000851 5 1 0.000001764 0.000001010 -0.000002300 6 1 -0.000000649 -0.000000277 -0.000000114 7 6 -0.000000045 -0.000000044 0.000000727 8 1 0.000001013 -0.000000035 -0.000000673 9 1 -0.000000942 -0.000000327 -0.000001041 10 1 -0.000001039 0.000000412 0.000000807 11 6 -0.000000432 -0.000000404 0.000000047 12 1 0.000000871 0.000000373 0.000000071 13 1 0.000000687 0.000000992 0.000000394 14 1 0.000000811 0.000000698 0.000000421 15 6 0.000000417 -0.000000243 0.000000240 16 1 0.000000863 -0.000000763 -0.000000860 17 1 0.000000696 -0.000000415 0.000000112 18 1 0.000000420 -0.000000595 -0.000001019 19 1 0.000001884 0.000002026 0.000002756 20 5 -0.000007742 -0.000008263 -0.000014468 21 1 -0.000001725 -0.000001827 0.000005604 22 1 0.000002442 -0.000001650 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014468 RMS 0.000003035 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010503 RMS 0.000001854 Search for a saddle point. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00049 0.00167 0.00318 0.00335 0.00549 Eigenvalues --- 0.00934 0.01714 0.02635 0.02948 0.03574 Eigenvalues --- 0.04486 0.04506 0.04522 0.04603 0.04632 Eigenvalues --- 0.04666 0.04687 0.04841 0.05054 0.05532 Eigenvalues --- 0.05704 0.06506 0.08606 0.09943 0.11727 Eigenvalues --- 0.11840 0.11926 0.12150 0.12478 0.12604 Eigenvalues --- 0.12733 0.14066 0.14378 0.14439 0.14610 Eigenvalues --- 0.15307 0.17639 0.18000 0.19044 0.21685 Eigenvalues --- 0.22977 0.23553 0.26024 0.26851 0.27008 Eigenvalues --- 0.31239 0.32953 0.33077 0.33164 0.33269 Eigenvalues --- 0.33401 0.33517 0.34052 0.34211 0.34324 Eigenvalues --- 0.34406 0.35118 0.36175 0.36602 0.55328 Eigenvectors required to have negative eigenvalues: D48 D42 D45 D47 D41 1 0.41019 0.36515 0.36013 0.34326 0.29821 D44 D46 D40 D43 A35 1 0.29319 0.23806 0.19301 0.18799 -0.16860 RFO step: Lambda0=4.904901365D-04 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016303 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87755 -0.00000 0.00000 0.00000 0.00000 2.87755 R2 2.92648 0.00000 0.00000 0.00000 0.00000 2.92648 R3 2.90063 -0.00000 0.00000 -0.00000 -0.00000 2.90063 R4 2.90607 -0.00000 0.00000 -0.00000 -0.00000 2.90607 R5 2.59533 -0.00000 0.00000 -0.00002 -0.00002 2.59531 R6 2.05193 0.00000 0.00000 0.00000 0.00000 2.05193 R7 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R8 2.04048 -0.00000 0.00000 -0.00001 -0.00001 2.04047 R9 3.50375 0.00001 0.00000 0.00027 0.00027 3.50402 R10 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R11 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R12 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R13 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R14 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R15 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R16 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R17 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 R18 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 R19 2.25668 0.00000 0.00000 0.00001 0.00001 2.25670 R20 2.26035 -0.00000 0.00000 -0.00001 -0.00001 2.26034 R21 2.28726 -0.00000 0.00000 -0.00003 -0.00003 2.28723 A1 1.83496 0.00000 0.00000 -0.00000 -0.00000 1.83496 A2 1.97353 0.00000 0.00000 0.00001 0.00001 1.97354 A3 1.92962 -0.00000 0.00000 0.00001 0.00001 1.92963 A4 1.91044 -0.00000 0.00000 -0.00001 -0.00001 1.91043 A5 1.89644 0.00000 0.00000 -0.00001 -0.00001 1.89644 A6 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91597 A7 2.20650 0.00000 0.00000 0.00001 0.00001 2.20651 A8 1.99122 -0.00000 0.00000 -0.00001 -0.00001 1.99121 A9 2.04349 -0.00000 0.00000 -0.00001 -0.00001 2.04348 A10 2.10737 0.00000 0.00000 0.00002 0.00002 2.10738 A11 2.10249 0.00000 0.00000 0.00001 0.00001 2.10249 A12 1.27195 -0.00001 0.00000 -0.00003 -0.00003 1.27192 A13 2.02832 -0.00000 0.00000 0.00000 0.00000 2.02832 A14 1.90784 0.00000 0.00000 -0.00008 -0.00008 1.90777 A15 1.81166 0.00000 0.00000 0.00004 0.00004 1.81170 A16 1.91700 0.00000 0.00000 -0.00000 -0.00000 1.91699 A17 1.94610 0.00000 0.00000 -0.00000 -0.00000 1.94610 A18 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A19 1.88126 -0.00000 0.00000 0.00000 0.00000 1.88126 A20 1.88965 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A21 1.88673 -0.00000 0.00000 0.00000 0.00000 1.88673 A22 1.91239 -0.00000 0.00000 -0.00000 -0.00000 1.91239 A23 1.95600 0.00000 0.00000 -0.00000 -0.00000 1.95600 A24 1.94243 0.00000 0.00000 0.00001 0.00001 1.94244 A25 1.87276 -0.00000 0.00000 -0.00000 -0.00000 1.87275 A26 1.88785 0.00000 0.00000 0.00000 0.00000 1.88785 A27 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A28 1.92334 0.00000 0.00000 -0.00000 -0.00000 1.92334 A29 1.94351 -0.00000 0.00000 -0.00000 -0.00000 1.94351 A30 1.94179 -0.00000 0.00000 -0.00000 -0.00000 1.94179 A31 1.88694 0.00000 0.00000 0.00000 0.00000 1.88694 A32 1.88085 0.00000 0.00000 0.00000 0.00000 1.88085 A33 1.88526 0.00000 0.00000 0.00000 0.00000 1.88526 A34 1.80078 -0.00001 0.00000 -0.00022 -0.00022 1.80056 A35 1.71298 0.00001 0.00000 0.00008 0.00008 1.71306 A36 2.03941 0.00000 0.00000 0.00006 0.00006 2.03947 A37 2.10723 -0.00000 0.00000 -0.00007 -0.00007 2.10716 A38 1.92207 0.00000 0.00000 0.00000 0.00000 1.92207 A39 1.88097 -0.00000 0.00000 0.00014 0.00014 1.88111 D1 -1.52998 -0.00000 0.00000 -0.00010 -0.00010 -1.53008 D2 1.29303 0.00000 0.00000 -0.00012 -0.00012 1.29291 D3 0.55333 -0.00000 0.00000 -0.00011 -0.00011 0.55321 D4 -2.90685 0.00000 0.00000 -0.00013 -0.00013 -2.90698 D5 2.70958 -0.00000 0.00000 -0.00010 -0.00010 2.70948 D6 -0.75060 -0.00000 0.00000 -0.00012 -0.00012 -0.75072 D7 -3.10059 -0.00000 0.00000 -0.00019 -0.00019 -3.10078 D8 -1.01634 -0.00000 0.00000 -0.00019 -0.00019 -1.01654 D9 1.09104 -0.00000 0.00000 -0.00019 -0.00019 1.09085 D10 1.05768 -0.00000 0.00000 -0.00020 -0.00020 1.05749 D11 -3.14125 -0.00000 0.00000 -0.00020 -0.00020 -3.14145 D12 -1.03387 -0.00000 0.00000 -0.00019 -0.00019 -1.03406 D13 -1.03448 -0.00000 0.00000 -0.00019 -0.00019 -1.03467 D14 1.04977 -0.00000 0.00000 -0.00019 -0.00019 1.04958 D15 -3.12604 -0.00000 0.00000 -0.00018 -0.00018 -3.12622 D16 -3.13512 -0.00000 0.00000 0.00000 0.00000 -3.13512 D17 -1.05826 -0.00000 0.00000 -0.00001 -0.00001 -1.05826 D18 1.06093 -0.00000 0.00000 -0.00000 -0.00000 1.06093 D19 -1.09584 -0.00000 0.00000 -0.00001 -0.00001 -1.09584 D20 0.98102 -0.00000 0.00000 -0.00002 -0.00002 0.98101 D21 3.10021 -0.00000 0.00000 -0.00001 -0.00001 3.10020 D22 0.98431 0.00000 0.00000 -0.00002 -0.00002 0.98430 D23 3.06118 -0.00000 0.00000 -0.00003 -0.00003 3.06115 D24 -1.10282 0.00000 0.00000 -0.00002 -0.00002 -1.10284 D25 3.00890 0.00000 0.00000 -0.00001 -0.00001 3.00889 D26 -1.18041 0.00000 0.00000 -0.00001 -0.00001 -1.18042 D27 0.92377 0.00000 0.00000 -0.00001 -0.00001 0.92376 D28 1.00358 0.00000 0.00000 -0.00001 -0.00001 1.00358 D29 3.09745 0.00000 0.00000 -0.00001 -0.00001 3.09745 D30 -1.08155 0.00000 0.00000 -0.00000 -0.00000 -1.08156 D31 -1.08514 0.00000 0.00000 0.00000 0.00000 -1.08514 D32 1.00873 0.00000 0.00000 0.00001 0.00001 1.00874 D33 3.11291 0.00000 0.00000 0.00001 0.00001 3.11291 D34 -0.11769 -0.00000 0.00000 -0.00003 -0.00003 -0.11772 D35 2.69413 0.00000 0.00000 0.00005 0.00005 2.69418 D36 -1.90967 0.00000 0.00000 0.00008 0.00008 -1.90959 D37 -2.93232 -0.00000 0.00000 -0.00002 -0.00002 -2.93234 D38 -0.12051 -0.00000 0.00000 0.00007 0.00007 -0.12044 D39 1.55888 0.00000 0.00000 0.00009 0.00009 1.55897 D40 -1.91025 -0.00000 0.00000 -0.00031 -0.00031 -1.91056 D41 2.20321 0.00000 0.00000 -0.00019 -0.00019 2.20302 D42 0.20111 0.00000 0.00000 -0.00044 -0.00044 0.20068 D43 2.32546 0.00000 0.00000 -0.00033 -0.00033 2.32513 D44 0.15573 0.00000 0.00000 -0.00022 -0.00022 0.15552 D45 -1.84637 0.00000 0.00000 -0.00046 -0.00046 -1.84683 D46 0.15052 -0.00000 0.00000 -0.00031 -0.00031 0.15021 D47 -2.01920 0.00000 0.00000 -0.00020 -0.00020 -2.01940 D48 2.26188 -0.00000 0.00000 -0.00044 -0.00044 2.26144 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-4.865611D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5227 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5486 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5349 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5378 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3734 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0858 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0803 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0798 -DE/DX = 0.0 ! ! R9 R(3,20) 1.8541 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0932 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0919 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0924 -DE/DX = 0.0 ! ! R14 R(11,13) 1.092 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0906 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0925 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0908 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0934 -DE/DX = 0.0 ! ! R19 R(19,20) 1.1942 -DE/DX = 0.0 ! ! R20 R(20,21) 1.1961 -DE/DX = 0.0 ! ! R21 R(20,22) 1.2104 -DE/DX = 0.0 ! ! A1 A(2,1,7) 105.1357 -DE/DX = 0.0 ! ! A2 A(2,1,11) 113.0749 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.559 -DE/DX = 0.0 ! ! A4 A(7,1,11) 109.46 -DE/DX = 0.0 ! ! A5 A(7,1,15) 108.6581 -DE/DX = 0.0 ! ! A6 A(11,1,15) 109.7767 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.423 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.0885 -DE/DX = 0.0 ! ! A9 A(3,2,6) 117.0832 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7432 -DE/DX = 0.0 ! ! A11 A(2,3,5) 120.4635 -DE/DX = 0.0 ! ! A12 A(2,3,20) 72.8777 -DE/DX = 0.0 ! ! A13 A(4,3,5) 116.2144 -DE/DX = 0.0 ! ! A14 A(4,3,20) 109.3114 -DE/DX = 0.0 ! ! A15 A(5,3,20) 103.8004 -DE/DX = 0.0 ! ! A16 A(1,7,8) 109.8359 -DE/DX = 0.0 ! ! A17 A(1,7,9) 111.5034 -DE/DX = 0.0 ! ! A18 A(1,7,10) 111.2191 -DE/DX = 0.0 ! ! A19 A(8,7,9) 107.7883 -DE/DX = 0.0 ! ! A20 A(8,7,10) 108.2688 -DE/DX = 0.0 ! ! A21 A(9,7,10) 108.1018 -DE/DX = 0.0 ! ! A22 A(1,11,12) 109.5721 -DE/DX = 0.0 ! ! A23 A(1,11,13) 112.0704 -DE/DX = 0.0 ! ! A24 A(1,11,14) 111.293 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.301 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.1659 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.2817 -DE/DX = 0.0 ! ! A28 A(1,15,16) 110.1993 -DE/DX = 0.0 ! ! A29 A(1,15,17) 111.3551 -DE/DX = 0.0 ! ! A30 A(1,15,18) 111.2564 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.1134 -DE/DX = 0.0 ! ! A32 A(16,15,18) 107.765 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.0173 -DE/DX = 0.0 ! ! A34 A(3,20,19) 103.177 -DE/DX = 0.0 ! ! A35 A(3,20,21) 98.1464 -DE/DX = 0.0 ! ! A36 A(3,20,22) 116.8498 -DE/DX = 0.0 ! ! A37 A(19,20,21) 120.7353 -DE/DX = 0.0 ! ! A38 A(19,20,22) 110.1264 -DE/DX = 0.0 ! ! A39 A(21,20,22) 107.7716 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -87.6614 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 74.085 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 31.7033 -DE/DX = 0.0 ! ! D4 D(11,1,2,6) -166.5503 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 155.2474 -DE/DX = 0.0 ! ! D6 D(15,1,2,6) -43.0062 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -177.6508 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -58.2321 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 62.5119 -DE/DX = 0.0 ! ! D10 D(11,1,7,8) 60.6008 -DE/DX = 0.0 ! ! D11 D(11,1,7,9) -179.9805 -DE/DX = 0.0 ! ! D12 D(11,1,7,10) -59.2365 -DE/DX = 0.0 ! ! D13 D(15,1,7,8) -59.2715 -DE/DX = 0.0 ! ! D14 D(15,1,7,9) 60.1471 -DE/DX = 0.0 ! ! D15 D(15,1,7,10) -179.1089 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) -179.629 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -60.6336 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) 60.787 -DE/DX = 0.0 ! ! D19 D(7,1,11,12) -62.7869 -DE/DX = 0.0 ! ! D20 D(7,1,11,13) 56.2085 -DE/DX = 0.0 ! ! D21 D(7,1,11,14) 177.6292 -DE/DX = 0.0 ! ! D22 D(15,1,11,12) 56.397 -DE/DX = 0.0 ! ! D23 D(15,1,11,13) 175.3924 -DE/DX = 0.0 ! ! D24 D(15,1,11,14) -63.1869 -DE/DX = 0.0 ! ! D25 D(2,1,15,16) 172.3975 -DE/DX = 0.0 ! ! D26 D(2,1,15,17) -67.6326 -DE/DX = 0.0 ! ! D27 D(2,1,15,18) 52.9279 -DE/DX = 0.0 ! ! D28 D(7,1,15,16) 57.5011 -DE/DX = 0.0 ! ! D29 D(7,1,15,17) 177.471 -DE/DX = 0.0 ! ! D30 D(7,1,15,18) -61.9685 -DE/DX = 0.0 ! ! D31 D(11,1,15,16) -62.174 -DE/DX = 0.0 ! ! D32 D(11,1,15,17) 57.796 -DE/DX = 0.0 ! ! D33 D(11,1,15,18) 178.3564 -DE/DX = 0.0 ! ! D34 D(1,2,3,4) -6.7429 -DE/DX = 0.0 ! ! D35 D(1,2,3,5) 154.3622 -DE/DX = 0.0 ! ! D36 D(1,2,3,20) -109.416 -DE/DX = 0.0 ! ! D37 D(6,2,3,4) -168.0096 -DE/DX = 0.0 ! ! D38 D(6,2,3,5) -6.9045 -DE/DX = 0.0 ! ! D39 D(6,2,3,20) 89.3172 -DE/DX = 0.0 ! ! D40 D(2,3,20,19) -109.4491 -DE/DX = 0.0 ! ! D41 D(2,3,20,21) 126.2349 -DE/DX = 0.0 ! ! D42 D(2,3,20,22) 11.5229 -DE/DX = 0.0 ! ! D43 D(4,3,20,19) 133.2389 -DE/DX = 0.0 ! ! D44 D(4,3,20,21) 8.9228 -DE/DX = 0.0 ! ! D45 D(4,3,20,22) -105.7891 -DE/DX = 0.0 ! ! D46 D(5,3,20,19) 8.6243 -DE/DX = 0.0 ! ! D47 D(5,3,20,21) -115.6918 -DE/DX = 0.0 ! ! D48 D(5,3,20,22) 129.5963 -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 -0.000000 0.000000 1.522734 3 6 0 1.105107 0.000000 2.338174 4 1 0 2.096931 -0.109016 1.924123 5 1 0 1.047406 0.402702 3.338380 6 1 0 -0.941394 0.310491 1.965915 7 6 0 0.061000 1.493659 -0.404355 8 1 0 0.022568 1.585062 -1.492471 9 1 0 -0.781500 2.055128 0.007914 10 1 0 0.983794 1.960559 -0.054021 11 6 0 1.201423 -0.742110 -0.601598 12 1 0 1.148151 -0.701372 -1.691899 13 1 0 2.151554 -0.292357 -0.305847 14 1 0 1.210689 -1.790331 -0.300548 15 6 0 -1.307593 -0.602881 -0.540040 16 1 0 -1.361032 -0.478153 -1.624045 17 1 0 -1.375267 -1.668619 -0.317550 18 1 0 -2.181002 -0.110240 -0.104073 19 1 0 -0.138436 -1.659553 3.592259 20 5 0 0.316135 -1.671155 2.488035 21 1 0 1.276362 -2.335750 2.229199 22 1 0 -0.547886 -1.941783 1.684782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522734 0.000000 3 C 2.586179 1.373392 0.000000 4 H 2.848026 2.137783 1.080295 0.000000 5 H 3.521932 2.134432 1.079773 1.833979 0.000000 6 H 2.201692 1.085835 2.103129 3.067434 2.418158 7 C 1.548626 2.438936 3.292817 3.483589 4.021349 8 H 2.177246 3.406521 4.284642 4.341198 5.077932 9 H 2.198717 2.670013 3.634962 4.079306 4.143357 10 H 2.194211 2.701444 3.095336 3.071688 3.733544 11 C 1.534948 2.550868 3.033523 2.753544 4.105818 12 H 2.161642 3.484829 4.090876 3.785060 5.151003 13 H 2.192760 2.838726 2.858561 2.238161 3.870741 14 H 2.182059 2.827615 3.190499 2.925987 4.251805 15 C 1.537826 2.515611 3.803775 4.231641 4.647511 16 H 2.172225 3.461684 4.691445 4.968225 5.585887 17 H 2.185518 2.839418 3.998677 4.417422 4.850313 18 H 2.186265 2.723127 4.095759 4.734373 4.747231 19 H 3.959496 2.656354 2.423478 3.191192 2.392398 20 B 3.013805 1.955635 1.854103 2.435059 2.357695 21 H 3.471910 2.753892 2.344554 2.392645 2.963414 22 H 2.628534 2.024095 2.632457 3.226666 3.282674 6 7 8 9 10 6 H 0.000000 7 C 2.832465 0.000000 8 H 3.809749 1.092625 0.000000 9 H 2.627373 1.093169 1.765968 0.000000 10 H 3.241792 1.091915 1.770337 1.768910 0.000000 11 C 3.505960 2.517566 2.756644 3.482532 2.766157 12 H 4.332397 2.767279 2.556265 3.769776 3.129782 13 H 3.884669 2.751359 3.076583 3.769872 2.550041 14 H 3.765868 3.480970 3.771682 4.341833 3.765824 15 C 2.692241 2.507376 2.731948 2.764424 3.472448 16 H 3.699441 2.719901 2.487672 3.068658 3.729679 17 H 3.052758 3.474248 3.731061 3.784809 4.336537 18 H 2.449182 2.772947 3.107639 2.580692 3.782414 19 H 2.677837 5.094648 6.033898 5.201914 5.259275 20 B 2.404353 4.295005 5.151074 4.608795 4.482987 21 H 3.462709 4.803862 5.549378 5.333733 4.874112 22 H 2.303611 4.066632 4.781107 4.340710 4.538475 11 12 13 14 15 11 C 0.000000 12 H 1.092362 0.000000 13 H 1.092014 1.759332 0.000000 14 H 1.090634 1.767936 1.768948 0.000000 15 C 2.513630 2.714251 3.480943 2.794483 0.000000 16 H 2.771507 2.520007 3.756385 3.176036 1.092464 17 H 2.752896 3.031838 3.785855 2.588875 1.090816 18 H 3.476722 3.735491 4.341074 3.790102 1.093438 19 H 4.497261 5.522295 4.723188 4.122036 4.422599 20 B 3.345548 4.370879 3.616023 2.930977 3.598186 21 H 3.249418 4.250017 3.371628 2.588709 4.165135 22 H 3.118787 3.977076 3.737671 2.656513 2.705485 16 17 18 19 20 16 H 0.000000 17 H 1.767581 0.000000 18 H 1.765793 1.767293 0.000000 19 H 5.486372 4.100785 4.498368 0.000000 20 B 4.598407 3.275997 3.923159 1.194185 0.000000 21 H 5.025336 3.736594 4.727623 2.077697 1.196126 22 H 3.708336 2.183692 3.036712 1.971236 1.210367 21 22 21 H 0.000000 22 H 1.944089 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] 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 -0.690710 0.029197 0.003311 2 6 0 0.680407 -0.230779 -0.605925 3 6 0 1.695093 -0.967716 -0.045978 4 1 0 1.612475 -1.343685 0.963407 5 1 0 2.438789 -1.438936 -0.671100 6 1 0 0.730869 -0.052992 -1.675917 7 6 0 -1.567046 -1.164935 -0.448714 8 1 0 -2.588866 -1.033653 -0.084739 9 1 0 -1.607995 -1.242064 -1.538389 10 1 0 -1.182381 -2.108395 -0.056037 11 6 0 -0.665334 0.093296 1.536710 12 1 0 -1.674987 0.274704 1.912138 13 1 0 -0.316822 -0.841508 1.980753 14 1 0 -0.021563 0.900198 1.888776 15 6 0 -1.295798 1.325164 -0.561707 16 1 0 -2.329498 1.436414 -0.226198 17 1 0 -0.736100 2.201521 -0.232136 18 1 0 -1.298934 1.317394 -1.655113 19 1 0 3.095076 0.857571 -0.808617 20 5 0 2.220252 0.809788 0.002850 21 1 0 2.465667 0.881982 1.171301 22 1 0 1.373334 1.637137 -0.248568 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5116134 1.9076435 1.7713365 B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,2,B5,3,A4,4,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,7,B8,1,A7,2,D6,0 H,7,B9,1,A8,2,D7,0 C,1,B10,2,A9,3,D8,0 H,11,B11,1,A10,2,D9,0 H,11,B12,1,A11,2,D10,0 H,11,B13,1,A12,2,D11,0 C,1,B14,2,A13,3,D12,0 H,15,B15,1,A14,2,D13,0 H,15,B16,1,A15,2,D14,0 H,15,B17,1,A16,2,D15,0 H,1,B18,2,A17,3,D16,0 B,19,B19,1,A18,2,D17,0 H,20,B20,19,A19,1,D18,0 H,20,B21,19,A20,21,D19,0 Variables: B1=1.52273368 B2=1.373392 B3=1.08029464 B4=1.07977291 B5=1.08583477 B6=1.54862575 B7=1.09262476 B8=1.09316854 B9=1.09191536 B10=1.53494796 B11=1.09236176 B12=1.09201383 B13=1.09063395 B14=1.53782551 B15=1.09246443 B16=1.09081613 B17=1.09343811 B18=3.9594957 B19=1.19418547 B20=1.19612635 B21=1.21036688 A1=126.4230022 A2=120.7431726 A3=120.4635418 A4=117.0831835 A5=105.1356615 A6=109.8358842 A7=111.5034385 A8=111.2190775 A9=113.0748625 A10=109.5720858 A11=112.0704257 A12=111.293011 A13=110.5589759 A14=110.1992515 A15=111.3550657 A16=111.2563958 A17=24.87172516 A18=31.98983774 A19=120.7353217 A20=110.1264329 D1=-6.74286942 D2=154.3621755 D3=-168.0095734 D4=-87.66138937 D5=-177.650763 D6=-58.23211692 D7=62.51186671 D8=31.70332436 D9=-179.6290373 D10=-60.63363255 D11=60.7870482 D12=155.247389 D13=172.3974988 D14=-67.63256967 D15=52.92791081 D16=94.7684299 D17=-134.1462148 D18=166.0621273 D19=126.59084 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FTS\RB3LYP\6-311+G(2d,p)\C6H15B1\ESSELMAN\23-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq\\C6H15 B Markovnikov TS\\0,1\C,0.,0.,0.\C,0.,0.,1.522733677\C,1.1051074203,0. ,2.3381741546\H,2.0969307852,-0.1090161306,1.924122954\H,1.0474056292, 0.4027015632,3.3383798824\H,-0.9413942071,0.3104908542,1.9659148257\C, 0.0609997578,1.4936593223,-0.4043545127\H,0.022567556,1.5850615051,-1. 4924709972\H,-0.7814995959,2.0551278294,0.0079141109\H,0.9837944898,1. 9605591383,-0.0540209513\C,1.2014232234,-0.7421104071,-0.6015975633\H, 1.1481513589,-0.7013721593,-1.6918987736\H,2.1515537168,-0.2923574729, -0.305846738\H,1.2106891129,-1.7903305489,-0.300547594\C,-1.3075926923 ,-0.6028807411,-0.5400402357\H,-1.3610322311,-0.4781528937,-1.62404471 98\H,-1.3752674305,-1.6686189564,-0.317549756\H,-2.1810024078,-0.11024 03959,-0.1040725031\H,-0.138435735,-1.6595529842,3.5922591274\B,0.3161 348964,-1.6711554275,2.48803548\H,1.2763618813,-2.3357502274,2.2291993 829\H,-0.5478862098,-1.9417832907,1.6847820535\\Version=ES64L-G16RevC. 01\State=1-A\HF=-262.5589517\RMSD=6.307e-09\RMSF=3.035e-06\Dipole=0.00 9159,1.0264485,-0.6946814\Polar=0.,0.,0.,0.,0.,0.\Quadrupole=2.4203153 ,-1.8660186,-0.5542967,0.1019997,0.3660876,4.1523419\PG=C01 [X(C6H15B1 )]\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 52 minutes 56.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 20.7 seconds. File lengths (MBytes): RWF= 135 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 10:43:53 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 ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262235/Gau-29652.chk" --------------------- C6H15B Markovnikov TS --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.522733677 C,0,1.1051074203,0.,2.3381741546 H,0,2.0969307852,-0.1090161306,1.924122954 H,0,1.0474056292,0.4027015632,3.3383798824 H,0,-0.9413942071,0.3104908542,1.9659148257 C,0,0.0609997578,1.4936593223,-0.4043545127 H,0,0.022567556,1.5850615051,-1.4924709972 H,0,-0.7814995959,2.0551278294,0.0079141109 H,0,0.9837944898,1.9605591383,-0.0540209513 C,0,1.2014232234,-0.7421104071,-0.6015975633 H,0,1.1481513589,-0.7013721593,-1.6918987736 H,0,2.1515537168,-0.2923574729,-0.305846738 H,0,1.2106891129,-1.7903305489,-0.300547594 C,0,-1.3075926923,-0.6028807411,-0.5400402357 H,0,-1.3610322311,-0.4781528937,-1.6240447198 H,0,-1.3752674305,-1.6686189564,-0.317549756 H,0,-2.1810024078,-0.1102403959,-0.1040725031 H,0,-0.138435735,-1.6595529842,3.5922591274 B,0,0.3161348964,-1.6711554275,2.48803548 H,0,1.2763618813,-2.3357502274,2.2291993829 H,0,-0.5478862098,-1.9417832907,1.6847820535 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5227 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5486 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5349 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.5378 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3734 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0858 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0803 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0798 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.8541 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0926 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0932 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0924 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.092 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0906 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0925 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0908 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0934 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.1942 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.1961 calculate D2E/DX2 analytically ! ! R21 R(20,22) 1.2104 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 105.1357 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 113.0749 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.559 calculate D2E/DX2 analytically ! ! A4 A(7,1,11) 109.46 calculate D2E/DX2 analytically ! ! A5 A(7,1,15) 108.6581 calculate D2E/DX2 analytically ! ! A6 A(11,1,15) 109.7767 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 126.423 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 114.0885 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 117.0832 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7432 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 120.4635 calculate D2E/DX2 analytically ! ! A12 A(2,3,20) 72.8777 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 116.2144 calculate D2E/DX2 analytically ! ! A14 A(4,3,20) 109.3114 calculate D2E/DX2 analytically ! ! A15 A(5,3,20) 103.8004 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 109.8359 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 111.5034 calculate D2E/DX2 analytically ! ! A18 A(1,7,10) 111.2191 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 107.7883 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 108.2688 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 108.1018 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 109.5721 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 112.0704 calculate D2E/DX2 analytically ! ! A24 A(1,11,14) 111.293 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.301 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.1659 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.2817 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 110.1993 calculate D2E/DX2 analytically ! ! A29 A(1,15,17) 111.3551 calculate D2E/DX2 analytically ! ! A30 A(1,15,18) 111.2564 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.1134 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 107.765 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.0173 calculate D2E/DX2 analytically ! ! A34 A(3,20,19) 103.177 calculate D2E/DX2 analytically ! ! A35 A(3,20,21) 98.1464 calculate D2E/DX2 analytically ! ! A36 A(3,20,22) 116.8498 calculate D2E/DX2 analytically ! ! A37 A(19,20,21) 120.7353 calculate D2E/DX2 analytically ! ! A38 A(19,20,22) 110.1264 calculate D2E/DX2 analytically ! ! A39 A(21,20,22) 107.7716 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -87.6614 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 74.085 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 31.7033 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,6) -166.5503 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 155.2474 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,6) -43.0062 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) -177.6508 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -58.2321 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) 62.5119 calculate D2E/DX2 analytically ! ! D10 D(11,1,7,8) 60.6008 calculate D2E/DX2 analytically ! ! D11 D(11,1,7,9) -179.9805 calculate D2E/DX2 analytically ! ! D12 D(11,1,7,10) -59.2365 calculate D2E/DX2 analytically ! ! D13 D(15,1,7,8) -59.2715 calculate D2E/DX2 analytically ! ! D14 D(15,1,7,9) 60.1471 calculate D2E/DX2 analytically ! ! D15 D(15,1,7,10) -179.1089 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,12) -179.629 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,13) -60.6336 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,14) 60.787 calculate D2E/DX2 analytically ! ! D19 D(7,1,11,12) -62.7869 calculate D2E/DX2 analytically ! ! D20 D(7,1,11,13) 56.2085 calculate D2E/DX2 analytically ! ! D21 D(7,1,11,14) 177.6292 calculate D2E/DX2 analytically ! ! D22 D(15,1,11,12) 56.397 calculate D2E/DX2 analytically ! ! D23 D(15,1,11,13) 175.3924 calculate D2E/DX2 analytically ! ! D24 D(15,1,11,14) -63.1869 calculate D2E/DX2 analytically ! ! D25 D(2,1,15,16) 172.3975 calculate D2E/DX2 analytically ! ! D26 D(2,1,15,17) -67.6326 calculate D2E/DX2 analytically ! ! D27 D(2,1,15,18) 52.9279 calculate D2E/DX2 analytically ! ! D28 D(7,1,15,16) 57.5011 calculate D2E/DX2 analytically ! ! D29 D(7,1,15,17) 177.471 calculate D2E/DX2 analytically ! ! D30 D(7,1,15,18) -61.9685 calculate D2E/DX2 analytically ! ! D31 D(11,1,15,16) -62.174 calculate D2E/DX2 analytically ! ! D32 D(11,1,15,17) 57.796 calculate D2E/DX2 analytically ! ! D33 D(11,1,15,18) 178.3564 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,4) -6.7429 calculate D2E/DX2 analytically ! ! D35 D(1,2,3,5) 154.3622 calculate D2E/DX2 analytically ! ! D36 D(1,2,3,20) -109.416 calculate D2E/DX2 analytically ! ! D37 D(6,2,3,4) -168.0096 calculate D2E/DX2 analytically ! ! D38 D(6,2,3,5) -6.9045 calculate D2E/DX2 analytically ! ! D39 D(6,2,3,20) 89.3172 calculate D2E/DX2 analytically ! ! D40 D(2,3,20,19) -109.4491 calculate D2E/DX2 analytically ! ! D41 D(2,3,20,21) 126.2349 calculate D2E/DX2 analytically ! ! D42 D(2,3,20,22) 11.5229 calculate D2E/DX2 analytically ! ! D43 D(4,3,20,19) 133.2389 calculate D2E/DX2 analytically ! ! D44 D(4,3,20,21) 8.9228 calculate D2E/DX2 analytically ! ! D45 D(4,3,20,22) -105.7891 calculate D2E/DX2 analytically ! ! D46 D(5,3,20,19) 8.6243 calculate D2E/DX2 analytically ! ! D47 D(5,3,20,21) -115.6918 calculate D2E/DX2 analytically ! ! D48 D(5,3,20,22) 129.5963 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 6 0 -0.000000 0.000000 1.522734 3 6 0 1.105107 0.000000 2.338174 4 1 0 2.096931 -0.109016 1.924123 5 1 0 1.047406 0.402702 3.338380 6 1 0 -0.941394 0.310491 1.965915 7 6 0 0.061000 1.493659 -0.404355 8 1 0 0.022568 1.585062 -1.492471 9 1 0 -0.781500 2.055128 0.007914 10 1 0 0.983794 1.960559 -0.054021 11 6 0 1.201423 -0.742110 -0.601598 12 1 0 1.148151 -0.701372 -1.691899 13 1 0 2.151554 -0.292357 -0.305847 14 1 0 1.210689 -1.790331 -0.300548 15 6 0 -1.307593 -0.602881 -0.540040 16 1 0 -1.361032 -0.478153 -1.624045 17 1 0 -1.375267 -1.668619 -0.317550 18 1 0 -2.181002 -0.110240 -0.104073 19 1 0 -0.138436 -1.659553 3.592259 20 5 0 0.316135 -1.671155 2.488035 21 1 0 1.276362 -2.335750 2.229199 22 1 0 -0.547886 -1.941783 1.684782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522734 0.000000 3 C 2.586179 1.373392 0.000000 4 H 2.848026 2.137783 1.080295 0.000000 5 H 3.521932 2.134432 1.079773 1.833979 0.000000 6 H 2.201692 1.085835 2.103129 3.067434 2.418158 7 C 1.548626 2.438936 3.292817 3.483589 4.021349 8 H 2.177246 3.406521 4.284642 4.341198 5.077932 9 H 2.198717 2.670013 3.634962 4.079306 4.143357 10 H 2.194211 2.701444 3.095336 3.071688 3.733544 11 C 1.534948 2.550868 3.033523 2.753544 4.105818 12 H 2.161642 3.484829 4.090876 3.785060 5.151003 13 H 2.192760 2.838726 2.858561 2.238161 3.870741 14 H 2.182059 2.827615 3.190499 2.925987 4.251805 15 C 1.537826 2.515611 3.803775 4.231641 4.647511 16 H 2.172225 3.461684 4.691445 4.968225 5.585887 17 H 2.185518 2.839418 3.998677 4.417422 4.850313 18 H 2.186265 2.723127 4.095759 4.734373 4.747231 19 H 3.959496 2.656354 2.423478 3.191192 2.392398 20 B 3.013805 1.955635 1.854103 2.435059 2.357695 21 H 3.471910 2.753892 2.344554 2.392645 2.963414 22 H 2.628534 2.024095 2.632457 3.226666 3.282674 6 7 8 9 10 6 H 0.000000 7 C 2.832465 0.000000 8 H 3.809749 1.092625 0.000000 9 H 2.627373 1.093169 1.765968 0.000000 10 H 3.241792 1.091915 1.770337 1.768910 0.000000 11 C 3.505960 2.517566 2.756644 3.482532 2.766157 12 H 4.332397 2.767279 2.556265 3.769776 3.129782 13 H 3.884669 2.751359 3.076583 3.769872 2.550041 14 H 3.765868 3.480970 3.771682 4.341833 3.765824 15 C 2.692241 2.507376 2.731948 2.764424 3.472448 16 H 3.699441 2.719901 2.487672 3.068658 3.729679 17 H 3.052758 3.474248 3.731061 3.784809 4.336537 18 H 2.449182 2.772947 3.107639 2.580692 3.782414 19 H 2.677837 5.094648 6.033898 5.201914 5.259275 20 B 2.404353 4.295005 5.151074 4.608795 4.482987 21 H 3.462709 4.803862 5.549378 5.333733 4.874112 22 H 2.303611 4.066632 4.781107 4.340710 4.538475 11 12 13 14 15 11 C 0.000000 12 H 1.092362 0.000000 13 H 1.092014 1.759332 0.000000 14 H 1.090634 1.767936 1.768948 0.000000 15 C 2.513630 2.714251 3.480943 2.794483 0.000000 16 H 2.771507 2.520007 3.756385 3.176036 1.092464 17 H 2.752896 3.031838 3.785855 2.588875 1.090816 18 H 3.476722 3.735491 4.341074 3.790102 1.093438 19 H 4.497261 5.522295 4.723188 4.122036 4.422599 20 B 3.345548 4.370879 3.616023 2.930977 3.598186 21 H 3.249418 4.250017 3.371628 2.588709 4.165135 22 H 3.118787 3.977076 3.737671 2.656513 2.705485 16 17 18 19 20 16 H 0.000000 17 H 1.767581 0.000000 18 H 1.765793 1.767293 0.000000 19 H 5.486372 4.100785 4.498368 0.000000 20 B 4.598407 3.275997 3.923159 1.194185 0.000000 21 H 5.025336 3.736594 4.727623 2.077697 1.196126 22 H 3.708336 2.183692 3.036712 1.971236 1.210367 21 22 21 H 0.000000 22 H 1.944089 0.000000 Stoichiometry C6H15B Framework group C1[X(C6H15B)] 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 -0.690710 0.029197 0.003311 2 6 0 0.680407 -0.230779 -0.605925 3 6 0 1.695093 -0.967716 -0.045978 4 1 0 1.612475 -1.343685 0.963407 5 1 0 2.438789 -1.438936 -0.671100 6 1 0 0.730869 -0.052992 -1.675917 7 6 0 -1.567046 -1.164935 -0.448714 8 1 0 -2.588866 -1.033653 -0.084739 9 1 0 -1.607995 -1.242064 -1.538389 10 1 0 -1.182381 -2.108395 -0.056037 11 6 0 -0.665334 0.093296 1.536710 12 1 0 -1.674987 0.274704 1.912138 13 1 0 -0.316822 -0.841508 1.980753 14 1 0 -0.021563 0.900198 1.888776 15 6 0 -1.295798 1.325164 -0.561707 16 1 0 -2.329498 1.436414 -0.226198 17 1 0 -0.736100 2.201521 -0.232136 18 1 0 -1.298934 1.317394 -1.655113 19 1 0 3.095076 0.857571 -0.808617 20 5 0 2.220252 0.809788 0.002850 21 1 0 2.465667 0.881982 1.171301 22 1 0 1.373334 1.637137 -0.248568 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5116134 1.9076435 1.7713365 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8305398067 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= 279 RedAO= T EigKep= 1.08D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262235/Gau-29652.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) = -262.558951694 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 279 NBasis= 279 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 279 NOA= 28 NOB= 28 NVA= 251 NVB= 251 **** Warning!!: The largest alpha MO coefficient is 0.62735349D+02 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. Keep R1 ints in memory in canonical form, NReq=780848571. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.02D-14 1.45D-09 XBig12= 7.49D+01 3.75D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.02D-14 1.45D-09 XBig12= 6.71D+00 4.41D-01. 66 vectors produced by pass 2 Test12= 1.02D-14 1.45D-09 XBig12= 7.11D-02 2.92D-02. 66 vectors produced by pass 3 Test12= 1.02D-14 1.45D-09 XBig12= 1.42D-04 1.07D-03. 66 vectors produced by pass 4 Test12= 1.02D-14 1.45D-09 XBig12= 1.62D-07 5.94D-05. 37 vectors produced by pass 5 Test12= 1.02D-14 1.45D-09 XBig12= 2.34D-10 1.74D-06. 5 vectors produced by pass 6 Test12= 1.02D-14 1.45D-09 XBig12= 1.73D-13 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 372 with 69 vectors. Isotropic polarizability for W= 0.000000 91.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.22421 -10.20626 -10.19117 -10.17460 -10.16683 Alpha occ. eigenvalues -- -10.16652 -6.69257 -0.85796 -0.78592 -0.70188 Alpha occ. eigenvalues -- -0.69971 -0.63000 -0.55290 -0.50480 -0.49620 Alpha occ. eigenvalues -- -0.47565 -0.44651 -0.44131 -0.41305 -0.40244 Alpha occ. eigenvalues -- -0.39314 -0.37976 -0.35564 -0.34809 -0.34385 Alpha occ. eigenvalues -- -0.31035 -0.30642 -0.29893 Alpha virt. eigenvalues -- -0.02320 -0.00470 0.01445 0.01711 0.02366 Alpha virt. eigenvalues -- 0.03735 0.04202 0.04404 0.04929 0.05273 Alpha virt. eigenvalues -- 0.06545 0.07440 0.08082 0.08288 0.08496 Alpha virt. eigenvalues -- 0.08688 0.09582 0.10168 0.11134 0.11493 Alpha virt. eigenvalues -- 0.12072 0.12173 0.14126 0.14345 0.15519 Alpha virt. eigenvalues -- 0.15731 0.16573 0.17797 0.17909 0.18763 Alpha virt. eigenvalues -- 0.19337 0.19700 0.20576 0.20898 0.22163 Alpha virt. eigenvalues -- 0.22711 0.22820 0.23580 0.24615 0.25031 Alpha virt. eigenvalues -- 0.25739 0.26328 0.26760 0.27539 0.29164 Alpha virt. eigenvalues -- 0.29287 0.30298 0.31800 0.34196 0.35898 Alpha virt. eigenvalues -- 0.36177 0.38145 0.38685 0.40032 0.41897 Alpha virt. eigenvalues -- 0.42752 0.44309 0.45025 0.46327 0.47935 Alpha virt. eigenvalues -- 0.48356 0.49034 0.50783 0.52131 0.53859 Alpha virt. eigenvalues -- 0.53954 0.55846 0.56545 0.57302 0.58267 Alpha virt. eigenvalues -- 0.59768 0.60124 0.61169 0.62692 0.63003 Alpha virt. eigenvalues -- 0.63575 0.63782 0.64768 0.65178 0.66582 Alpha virt. eigenvalues -- 0.67354 0.68478 0.69036 0.70977 0.73316 Alpha virt. eigenvalues -- 0.74776 0.75097 0.76056 0.76547 0.78401 Alpha virt. eigenvalues -- 0.79839 0.80642 0.85244 0.85835 0.87456 Alpha virt. eigenvalues -- 0.87924 0.92819 0.93517 0.94752 0.97926 Alpha virt. eigenvalues -- 0.99204 1.02015 1.03264 1.04299 1.06621 Alpha virt. eigenvalues -- 1.08199 1.10288 1.11704 1.13819 1.17742 Alpha virt. eigenvalues -- 1.19156 1.19736 1.21400 1.22059 1.24210 Alpha virt. eigenvalues -- 1.25563 1.29849 1.32824 1.34914 1.36093 Alpha virt. eigenvalues -- 1.37433 1.38382 1.41130 1.42990 1.45632 Alpha virt. eigenvalues -- 1.47022 1.48516 1.50399 1.50744 1.53143 Alpha virt. eigenvalues -- 1.55278 1.62964 1.67251 1.73339 1.75263 Alpha virt. eigenvalues -- 1.79853 1.81303 1.82057 1.84417 1.87697 Alpha virt. eigenvalues -- 1.88498 1.90072 1.90816 1.91476 1.93885 Alpha virt. eigenvalues -- 1.96383 1.98434 2.00426 2.05721 2.07360 Alpha virt. eigenvalues -- 2.09738 2.11702 2.12575 2.14858 2.19375 Alpha virt. eigenvalues -- 2.20916 2.22863 2.23544 2.25576 2.26276 Alpha virt. eigenvalues -- 2.28415 2.30468 2.31377 2.33911 2.35574 Alpha virt. eigenvalues -- 2.36390 2.38262 2.38326 2.40144 2.40832 Alpha virt. eigenvalues -- 2.41166 2.43182 2.44751 2.46224 2.47795 Alpha virt. eigenvalues -- 2.50714 2.56921 2.57081 2.59452 2.65951 Alpha virt. eigenvalues -- 2.66521 2.70653 2.71681 2.74275 2.77002 Alpha virt. eigenvalues -- 2.79543 2.80991 2.86681 2.88987 2.91726 Alpha virt. eigenvalues -- 2.93635 2.94774 2.98453 3.00122 3.07698 Alpha virt. eigenvalues -- 3.11158 3.14884 3.17231 3.21072 3.21444 Alpha virt. eigenvalues -- 3.24402 3.24822 3.27494 3.30319 3.31853 Alpha virt. eigenvalues -- 3.32024 3.35824 3.37091 3.45692 3.47891 Alpha virt. eigenvalues -- 3.52565 3.54597 3.55932 3.56832 3.58740 Alpha virt. eigenvalues -- 3.59632 3.62029 3.63615 3.64653 3.66111 Alpha virt. eigenvalues -- 3.67520 3.68716 3.73883 3.75167 3.78394 Alpha virt. eigenvalues -- 3.81298 3.84413 3.87160 3.92677 3.93685 Alpha virt. eigenvalues -- 3.96134 4.01962 4.13335 4.21989 4.22545 Alpha virt. eigenvalues -- 4.23139 4.23766 4.29041 4.30456 4.34710 Alpha virt. eigenvalues -- 4.44711 4.51236 4.52678 4.88491 14.78836 Alpha virt. eigenvalues -- 23.77830 23.92903 24.00997 24.04298 24.06017 Alpha virt. eigenvalues -- 24.11700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282052 -0.253947 0.111632 0.079621 -0.025505 -0.027165 2 C -0.253947 5.621698 0.241190 -0.100746 0.018214 0.393993 3 C 0.111632 0.241190 5.366594 0.401831 0.390069 -0.042285 4 H 0.079621 -0.100746 0.401831 0.575212 -0.036893 0.007299 5 H -0.025505 0.018214 0.390069 -0.036893 0.546164 -0.009218 6 H -0.027165 0.393993 -0.042285 0.007299 -0.009218 0.559270 7 C 0.234185 -0.048113 0.063239 -0.012863 0.000574 -0.022010 8 H -0.048168 0.029529 -0.000588 -0.000029 0.000051 -0.000048 9 H 0.003514 -0.016257 -0.002406 0.000055 0.000106 0.001961 10 H -0.006817 -0.017166 0.002299 -0.000615 0.000064 -0.000065 11 C -0.072477 0.182260 -0.076628 -0.024863 0.006548 0.011577 12 H -0.009437 0.029720 0.003276 -0.000185 0.000003 -0.000194 13 H 0.006154 -0.009687 -0.018129 -0.000206 0.000372 -0.000292 14 H -0.031871 -0.000830 -0.005367 -0.000418 -0.000049 0.000062 15 C 0.221882 -0.003137 -0.097967 0.008486 -0.000165 0.008974 16 H -0.033766 0.033368 -0.002547 -0.000017 0.000016 -0.000392 17 H -0.008346 -0.013972 -0.002259 -0.000001 -0.000020 0.000313 18 H 0.008611 -0.032614 0.008902 0.000013 -0.000032 0.003876 19 H 0.024055 -0.093497 -0.002602 0.003937 -0.011498 0.003056 20 B 0.003224 0.047272 0.064316 0.001158 -0.015960 0.002132 21 H -0.058865 0.035473 -0.023953 -0.014399 0.001976 0.000950 22 H 0.041029 0.049161 -0.072562 0.000737 0.002047 -0.013004 7 8 9 10 11 12 1 C 0.234185 -0.048168 0.003514 -0.006817 -0.072477 -0.009437 2 C -0.048113 0.029529 -0.016257 -0.017166 0.182260 0.029720 3 C 0.063239 -0.000588 -0.002406 0.002299 -0.076628 0.003276 4 H -0.012863 -0.000029 0.000055 -0.000615 -0.024863 -0.000185 5 H 0.000574 0.000051 0.000106 0.000064 0.006548 0.000003 6 H -0.022010 -0.000048 0.001961 -0.000065 0.011577 -0.000194 7 C 5.357435 0.421046 0.382127 0.397110 -0.100138 -0.023187 8 H 0.421046 0.554429 -0.028690 -0.028057 -0.018777 0.001925 9 H 0.382127 -0.028690 0.556573 -0.028674 0.027328 0.000044 10 H 0.397110 -0.028057 -0.028674 0.547488 -0.019859 -0.000018 11 C -0.100138 -0.018777 0.027328 -0.019859 5.541303 0.403744 12 H -0.023187 0.001925 0.000044 -0.000018 0.403744 0.552493 13 H -0.009463 0.000135 -0.000019 0.001433 0.376558 -0.029871 14 H 0.020524 0.000079 -0.000346 0.000007 0.429194 -0.028188 15 C -0.143986 -0.010726 -0.019449 0.026451 -0.085819 -0.025658 16 H -0.016325 0.002183 -0.000169 0.000116 -0.021800 0.001539 17 H 0.023584 0.000091 -0.000000 -0.000402 -0.010615 -0.000290 18 H -0.015139 0.000057 0.001504 -0.000054 0.024149 0.000151 19 H 0.000706 0.000007 0.000003 -0.000005 -0.008726 0.000009 20 B -0.022397 0.000888 0.000666 -0.001047 -0.012693 0.000754 21 H -0.001749 0.000017 0.000015 0.000051 0.019899 0.000054 22 H 0.000018 -0.000083 0.000046 -0.000051 -0.033536 -0.000037 13 14 15 16 17 18 1 C 0.006154 -0.031871 0.221882 -0.033766 -0.008346 0.008611 2 C -0.009687 -0.000830 -0.003137 0.033368 -0.013972 -0.032614 3 C -0.018129 -0.005367 -0.097967 -0.002547 -0.002259 0.008902 4 H -0.000206 -0.000418 0.008486 -0.000017 -0.000001 0.000013 5 H 0.000372 -0.000049 -0.000165 0.000016 -0.000020 -0.000032 6 H -0.000292 0.000062 0.008974 -0.000392 0.000313 0.003876 7 C -0.009463 0.020524 -0.143986 -0.016325 0.023584 -0.015139 8 H 0.000135 0.000079 -0.010726 0.002183 0.000091 0.000057 9 H -0.000019 -0.000346 -0.019449 -0.000169 -0.000000 0.001504 10 H 0.001433 0.000007 0.026451 0.000116 -0.000402 -0.000054 11 C 0.376558 0.429194 -0.085819 -0.021800 -0.010615 0.024149 12 H -0.029871 -0.028188 -0.025658 0.001539 -0.000290 0.000151 13 H 0.569602 -0.028127 0.027071 0.000030 -0.000132 -0.000420 14 H -0.028127 0.514201 -0.019931 0.000077 0.001486 -0.000030 15 C 0.027071 -0.019931 5.396672 0.419227 0.398525 0.375745 16 H 0.000030 0.000077 0.419227 0.556341 -0.028351 -0.030391 17 H -0.000132 0.001486 0.398525 -0.028351 0.533443 -0.026932 18 H -0.000420 -0.000030 0.375745 -0.030391 -0.026932 0.562955 19 H -0.000018 0.000025 0.008825 -0.000005 -0.000167 0.000015 20 B -0.000510 -0.002585 0.002998 -0.000076 -0.005902 0.001454 21 H 0.000502 -0.001164 -0.003830 -0.000034 0.000106 0.000039 22 H 0.000328 -0.000790 0.003291 0.000206 0.001694 -0.000780 19 20 21 22 1 C 0.024055 0.003224 -0.058865 0.041029 2 C -0.093497 0.047272 0.035473 0.049161 3 C -0.002602 0.064316 -0.023953 -0.072562 4 H 0.003937 0.001158 -0.014399 0.000737 5 H -0.011498 -0.015960 0.001976 0.002047 6 H 0.003056 0.002132 0.000950 -0.013004 7 C 0.000706 -0.022397 -0.001749 0.000018 8 H 0.000007 0.000888 0.000017 -0.000083 9 H 0.000003 0.000666 0.000015 0.000046 10 H -0.000005 -0.001047 0.000051 -0.000051 11 C -0.008726 -0.012693 0.019899 -0.033536 12 H 0.000009 0.000754 0.000054 -0.000037 13 H -0.000018 -0.000510 0.000502 0.000328 14 H 0.000025 -0.002585 -0.001164 -0.000790 15 C 0.008825 0.002998 -0.003830 0.003291 16 H -0.000005 -0.000076 -0.000034 0.000206 17 H -0.000167 -0.005902 0.000106 0.001694 18 H 0.000015 0.001454 0.000039 -0.000780 19 H 0.691368 0.472247 -0.017714 -0.019375 20 B 0.472247 3.751454 0.431578 0.356979 21 H -0.017714 0.431578 0.693210 -0.024611 22 H -0.019375 0.356979 -0.024611 0.710067 Mulliken charges: 1 1 C 0.560406 2 C -0.091913 3 C -0.306056 4 H 0.112887 5 H 0.133135 6 H 0.121213 7 C -0.485175 8 H 0.124730 9 H 0.122069 10 H 0.127814 11 C -0.536627 12 H 0.123352 13 H 0.114690 14 H 0.154039 15 C -0.487479 16 H 0.120769 17 H 0.138149 18 H 0.118918 19 H -0.050647 20 B -0.075951 21 H -0.037551 22 H -0.000774 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.560406 2 C 0.029300 3 C -0.060034 7 C -0.110563 11 C -0.144546 15 C -0.109642 20 B -0.164922 APT charges: 1 1 C 0.074009 2 C 0.282068 3 C -0.086125 4 H 0.037595 5 H 0.039968 6 H 0.000763 7 C 0.029181 8 H -0.024238 9 H -0.010579 10 H -0.010239 11 C 0.013966 12 H -0.007274 13 H -0.013416 14 H 0.009547 15 C 0.031160 16 H -0.016055 17 H 0.001616 18 H -0.018100 19 H -0.192225 20 B 0.125597 21 H -0.166965 22 H -0.100257 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.074009 2 C 0.282831 3 C -0.008561 7 C -0.015875 11 C 0.002823 15 C -0.001378 20 B -0.333849 Electronic spatial extent (au): = 893.7244 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5058 Y= -1.8599 Z= -0.4325 Tot= 3.1504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2161 YY= -50.1429 ZZ= -48.1056 XY= -5.1311 XZ= -0.6530 YZ= -0.1352 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0612 YY= 1.0120 ZZ= 3.0493 XY= -5.1311 XZ= -0.6530 YZ= -0.1352 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.1841 YYY= -8.5525 ZZZ= -3.9596 XYY= -5.8693 XXY= -14.6213 XXZ= 0.2692 XZZ= -5.6085 YZZ= -4.0799 YYZ= 1.8101 XYZ= 0.3604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -800.3545 YYYY= -337.7177 ZZZZ= -263.9130 XXXY= -50.0256 XXXZ= -6.9075 YYYX= -21.0875 YYYZ= -0.9936 ZZZX= 0.4473 ZZZY= -0.6617 XXYY= -186.1158 XXZZ= -173.4714 YYZZ= -101.1460 XXYZ= 4.3482 YYXZ= 0.2381 ZZXY= -9.6720 N-N= 3.208305398067D+02 E-N=-1.247403068834D+03 KE= 2.611737956818D+02 Exact polarizability: 102.912 3.103 88.967 2.246 -0.101 83.002 Approx polarizability: 136.663 1.955 134.458 6.338 -0.464 121.517 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 --- -6.2993 -0.0006 -0.0004 -0.0004 5.0263 6.8475 Low frequencies --- 75.7897 87.5427 193.9107 Diagonal vibrational polarizability: 13.3461718 28.3030462 26.7902720 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 -- 75.7812 87.4405 193.9101 Red. masses -- 2.2085 1.2525 2.6432 Frc consts -- 0.0075 0.0056 0.0586 IR Inten -- 2.9032 10.1561 6.9280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.01 -0.01 -0.02 -0.00 0.01 -0.06 -0.04 2 6 0.00 0.09 -0.04 -0.01 -0.03 0.02 -0.01 -0.11 -0.07 3 6 -0.04 -0.05 -0.15 -0.04 -0.02 0.03 0.02 -0.01 -0.05 4 1 -0.07 -0.24 -0.22 -0.04 -0.01 0.03 0.04 -0.03 -0.05 5 1 -0.04 0.04 -0.22 0.07 0.08 0.07 0.15 0.15 -0.01 6 1 0.03 0.28 -0.00 0.06 0.07 0.04 0.03 -0.04 -0.06 7 6 0.06 -0.05 0.08 -0.03 -0.00 -0.00 -0.16 0.03 0.07 8 1 0.04 -0.06 0.05 -0.03 0.02 -0.02 -0.09 0.14 0.22 9 1 0.08 -0.14 0.08 -0.02 -0.01 -0.00 -0.33 0.03 0.08 10 1 0.09 0.00 0.16 -0.06 -0.01 0.01 -0.21 -0.01 0.02 11 6 0.03 0.11 -0.01 -0.01 -0.01 -0.00 0.13 -0.03 -0.04 12 1 0.02 -0.03 0.00 -0.00 0.06 -0.01 0.18 0.15 0.03 13 1 0.19 0.19 0.03 -0.07 -0.03 0.00 -0.01 -0.09 -0.05 14 1 -0.08 0.22 -0.08 0.04 -0.05 -0.01 0.29 -0.14 -0.10 15 6 -0.08 -0.03 -0.06 0.01 -0.01 -0.02 0.10 -0.02 -0.05 16 1 -0.04 -0.01 0.04 0.01 0.00 -0.03 0.11 0.05 -0.05 17 1 -0.05 0.00 -0.20 0.02 -0.02 -0.03 0.16 -0.06 -0.08 18 1 -0.19 -0.14 -0.06 0.02 -0.03 -0.02 0.08 -0.05 -0.05 19 1 0.01 0.07 0.19 -0.18 0.12 -0.29 0.08 0.12 0.35 20 5 0.02 -0.08 0.18 0.06 0.11 -0.03 -0.10 0.18 0.15 21 1 0.03 -0.33 0.20 0.53 -0.34 -0.09 -0.30 0.03 0.20 22 1 0.03 -0.01 0.37 0.04 0.23 0.58 -0.03 0.17 -0.02 4 5 6 A A A Frequencies -- 217.0693 250.1281 270.4609 Red. masses -- 1.0866 1.3230 1.0438 Frc consts -- 0.0302 0.0488 0.0450 IR Inten -- 0.4400 0.2630 0.2018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.03 -0.00 0.00 0.01 2 6 0.00 0.03 -0.01 -0.00 -0.02 0.02 -0.01 0.02 -0.00 3 6 -0.02 0.00 0.01 0.05 -0.02 -0.08 -0.00 0.01 -0.03 4 1 -0.06 -0.01 0.00 0.14 -0.07 -0.09 0.00 -0.02 -0.04 5 1 -0.03 -0.02 0.02 0.02 0.05 -0.16 -0.01 0.01 -0.05 6 1 0.02 0.03 -0.01 -0.05 0.01 0.02 -0.03 0.03 -0.00 7 6 0.03 -0.02 0.01 -0.02 0.00 0.04 0.03 -0.02 0.01 8 1 0.11 -0.20 0.30 -0.04 0.07 -0.04 -0.08 0.16 -0.36 9 1 -0.24 0.17 0.01 0.06 -0.07 0.04 0.38 -0.28 0.01 10 1 0.24 -0.04 -0.25 -0.08 0.01 0.13 -0.18 0.05 0.36 11 6 0.02 0.03 -0.01 -0.07 0.02 0.03 0.00 -0.00 0.01 12 1 0.08 0.35 -0.01 -0.12 -0.19 -0.02 0.06 0.37 0.00 13 1 -0.27 -0.08 0.00 0.11 0.10 0.06 -0.35 -0.14 0.01 14 1 0.28 -0.17 -0.02 -0.25 0.16 0.04 0.29 -0.24 0.02 15 6 -0.03 -0.00 -0.01 0.08 0.01 -0.02 -0.00 0.00 0.01 16 1 -0.13 -0.19 -0.26 -0.07 -0.15 -0.42 -0.01 -0.02 -0.03 17 1 -0.24 0.03 0.24 -0.14 0.01 0.35 -0.03 0.00 0.04 18 1 0.25 0.13 -0.01 0.53 0.18 -0.02 0.04 0.02 0.01 19 1 -0.02 0.00 -0.01 -0.07 0.10 -0.04 -0.02 0.02 0.01 20 5 -0.00 -0.04 0.01 -0.05 0.01 -0.02 -0.02 -0.01 -0.00 21 1 0.02 -0.04 0.01 -0.02 -0.03 -0.02 -0.04 0.01 0.00 22 1 -0.02 -0.04 0.06 -0.09 -0.02 0.05 -0.03 -0.02 -0.02 7 8 9 A A A Frequencies -- 287.1388 291.0334 330.6548 Red. masses -- 1.6340 2.1120 2.7819 Frc consts -- 0.0794 0.1054 0.1792 IR Inten -- 1.1042 5.5064 6.1919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.04 -0.03 -0.00 0.02 0.02 0.00 0.01 2 6 -0.02 -0.03 -0.05 -0.03 -0.02 -0.01 -0.05 -0.06 -0.04 3 6 -0.11 -0.03 0.07 -0.01 0.01 -0.08 -0.16 -0.13 -0.04 4 1 -0.19 0.06 0.09 0.06 0.01 -0.07 -0.16 -0.05 -0.01 5 1 -0.03 -0.05 0.19 -0.03 0.03 -0.12 -0.04 -0.03 0.03 6 1 0.05 -0.05 -0.05 -0.06 0.05 -0.00 -0.06 -0.04 -0.04 7 6 0.01 -0.01 -0.03 -0.03 -0.03 0.05 0.17 -0.10 -0.01 8 1 -0.04 0.08 -0.22 -0.01 -0.03 0.11 0.16 -0.35 0.04 9 1 0.19 -0.14 -0.03 -0.09 -0.03 0.05 0.15 -0.05 -0.01 10 1 -0.09 0.02 0.14 0.01 -0.02 0.03 0.41 -0.04 -0.09 11 6 0.13 0.01 -0.05 -0.12 -0.02 0.03 -0.06 0.07 0.01 12 1 0.13 -0.18 0.06 -0.14 0.05 -0.06 -0.08 0.13 -0.08 13 1 0.36 0.10 -0.06 -0.24 -0.07 0.03 -0.12 0.09 0.12 14 1 0.00 0.15 -0.14 -0.09 -0.09 0.10 -0.07 0.08 0.01 15 6 -0.08 0.01 0.05 -0.03 -0.02 -0.01 0.13 0.07 0.08 16 1 -0.16 -0.22 -0.14 -0.05 -0.04 -0.06 0.19 0.24 0.20 17 1 -0.28 0.04 0.33 -0.05 -0.01 0.01 0.32 -0.04 0.05 18 1 0.14 0.22 0.05 0.02 -0.02 -0.01 0.01 0.11 0.08 19 1 0.13 -0.18 0.10 0.44 -0.29 0.19 -0.01 -0.09 0.08 20 5 0.04 0.05 0.02 0.25 0.10 0.02 -0.12 0.14 -0.03 21 1 -0.01 -0.01 0.03 0.04 0.08 0.06 -0.16 -0.05 -0.01 22 1 0.16 0.13 -0.09 0.46 0.20 -0.36 0.03 0.23 -0.11 10 11 12 A A A Frequencies -- 358.6250 387.1419 437.6163 Red. masses -- 2.2796 2.3552 2.6676 Frc consts -- 0.1727 0.2080 0.3010 IR Inten -- 0.5569 0.5113 9.2732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.05 -0.01 -0.05 -0.12 -0.14 -0.07 0.04 2 6 0.01 -0.11 0.05 0.05 -0.03 -0.08 -0.15 0.04 0.03 3 6 0.09 -0.06 -0.05 0.09 0.07 0.03 -0.02 0.18 0.00 4 1 0.23 -0.09 -0.04 -0.01 0.06 0.02 -0.01 0.11 -0.02 5 1 0.08 0.03 -0.14 0.12 0.03 0.09 -0.14 0.10 -0.07 6 1 -0.04 -0.10 0.04 0.11 -0.03 -0.08 -0.19 0.08 0.04 7 6 -0.03 0.04 -0.16 -0.06 -0.10 0.06 -0.05 -0.15 -0.09 8 1 -0.06 0.04 -0.24 -0.02 -0.03 0.15 -0.10 -0.29 -0.16 9 1 0.06 0.27 -0.18 -0.17 -0.29 0.08 0.05 -0.06 -0.10 10 1 -0.14 -0.08 -0.32 -0.04 -0.04 0.20 0.03 -0.14 -0.14 11 6 -0.00 0.18 0.04 -0.08 0.06 -0.14 0.08 0.04 0.03 12 1 0.02 0.36 0.01 -0.11 0.13 -0.26 0.17 0.08 0.25 13 1 -0.05 0.26 0.27 -0.14 0.12 0.01 0.21 0.10 0.06 14 1 0.06 0.22 -0.17 -0.11 0.11 -0.19 0.16 0.09 -0.22 15 6 -0.06 -0.08 0.09 0.01 0.07 0.15 0.12 0.02 -0.02 16 1 -0.05 -0.17 0.17 0.06 0.06 0.32 0.11 0.31 -0.14 17 1 -0.11 -0.05 0.09 0.10 -0.06 0.33 0.33 -0.14 0.02 18 1 -0.15 -0.05 0.09 -0.12 0.38 0.15 0.26 0.00 -0.02 19 1 0.03 0.04 0.04 -0.01 0.10 -0.02 0.02 -0.03 -0.03 20 5 0.01 0.04 0.01 0.04 -0.07 0.02 0.08 -0.07 0.04 21 1 -0.01 0.00 0.02 0.06 -0.04 0.02 0.10 0.06 0.03 22 1 -0.01 -0.00 -0.03 -0.04 -0.10 0.12 0.07 -0.07 0.01 13 14 15 A A A Frequencies -- 507.8351 570.5719 694.1434 Red. masses -- 2.4851 2.9763 1.5008 Frc consts -- 0.3776 0.5709 0.4261 IR Inten -- 1.5474 10.5304 15.0380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.10 -0.03 -0.07 -0.04 -0.04 -0.03 0.00 0.01 2 6 -0.07 -0.17 0.11 0.13 0.20 0.21 0.07 0.01 -0.01 3 6 0.11 -0.06 -0.01 -0.02 -0.19 0.00 0.07 0.02 0.01 4 1 0.47 -0.07 0.02 0.09 -0.34 -0.04 0.06 -0.01 -0.00 5 1 -0.04 0.01 -0.24 -0.05 -0.03 -0.15 0.31 0.27 0.12 6 1 -0.08 -0.31 0.08 0.25 0.33 0.24 0.13 0.10 0.01 7 6 0.05 -0.02 0.01 -0.10 -0.09 -0.02 -0.04 -0.05 -0.02 8 1 0.02 -0.23 -0.00 -0.08 -0.05 0.04 -0.06 -0.10 -0.04 9 1 0.09 -0.11 0.01 -0.16 -0.14 -0.01 -0.01 -0.05 -0.02 10 1 0.26 0.09 0.07 -0.10 -0.08 0.02 -0.01 -0.04 -0.03 11 6 0.03 -0.02 -0.05 0.02 -0.00 -0.08 -0.00 0.00 0.07 12 1 0.09 -0.07 0.16 0.09 0.04 0.09 0.02 0.00 0.12 13 1 0.09 -0.10 -0.26 0.09 0.01 -0.10 0.01 -0.00 0.06 14 1 0.11 -0.10 -0.03 0.10 -0.01 -0.21 0.02 -0.00 0.07 15 6 -0.10 0.18 -0.06 0.00 0.02 -0.00 -0.04 0.06 -0.03 16 1 -0.09 0.17 -0.02 0.02 0.12 0.01 -0.04 0.09 -0.05 17 1 -0.09 0.17 -0.05 0.09 -0.05 0.06 -0.02 0.06 -0.03 18 1 -0.13 0.20 -0.06 0.01 0.09 -0.00 -0.02 0.06 -0.03 19 1 -0.00 0.12 0.02 -0.07 -0.09 -0.12 0.12 -0.38 0.15 20 5 0.02 0.03 0.04 0.00 0.09 -0.04 -0.11 -0.06 -0.07 21 1 0.06 -0.02 0.04 0.02 0.36 -0.07 -0.13 -0.41 -0.04 22 1 -0.08 -0.08 0.05 -0.05 -0.02 -0.28 0.37 0.41 0.04 16 17 18 A A A Frequencies -- 710.7856 791.3811 851.4258 Red. masses -- 2.1835 1.1802 1.6878 Frc consts -- 0.6500 0.4355 0.7209 IR Inten -- 3.0387 7.5253 9.4668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 -0.01 -0.00 0.15 0.02 -0.03 2 6 0.10 -0.01 -0.14 -0.03 -0.07 -0.03 -0.02 0.02 0.03 3 6 0.02 -0.07 -0.00 0.02 0.01 -0.01 -0.03 0.03 -0.02 4 1 -0.32 0.01 0.00 -0.19 -0.23 -0.11 0.22 0.24 0.07 5 1 0.12 -0.23 0.24 0.25 0.25 0.08 -0.34 -0.24 -0.19 6 1 0.11 0.01 -0.14 0.08 0.28 0.03 -0.07 -0.19 -0.01 7 6 -0.07 -0.09 -0.03 0.02 0.02 0.01 -0.04 -0.11 -0.06 8 1 -0.09 -0.15 -0.08 0.01 -0.01 -0.01 0.03 0.13 0.07 9 1 -0.02 -0.07 -0.04 0.04 0.03 0.01 -0.21 -0.17 -0.05 10 1 -0.04 -0.09 -0.05 0.04 0.03 0.00 -0.19 -0.16 -0.02 11 6 0.00 0.01 0.18 0.00 -0.00 0.01 0.04 0.01 0.06 12 1 -0.01 -0.00 0.17 -0.01 -0.01 -0.02 -0.05 -0.01 -0.18 13 1 -0.00 0.01 0.20 -0.01 0.00 0.04 -0.08 -0.00 0.14 14 1 -0.01 0.01 0.20 -0.01 0.01 0.02 -0.07 0.02 0.23 15 6 -0.05 0.11 -0.05 -0.01 0.02 -0.01 0.01 0.06 -0.03 16 1 -0.06 0.17 -0.09 -0.01 -0.01 0.00 0.03 -0.16 0.08 17 1 -0.03 0.11 -0.07 -0.03 0.03 -0.01 -0.14 0.16 -0.04 18 1 -0.01 0.08 -0.05 -0.03 0.03 -0.01 -0.12 0.10 -0.03 19 1 0.03 0.40 -0.03 -0.29 -0.38 -0.24 -0.19 -0.22 -0.10 20 5 0.08 0.04 0.01 -0.03 -0.01 0.08 -0.05 0.00 0.07 21 1 -0.05 0.19 0.02 0.36 0.43 -0.03 0.24 0.07 0.00 22 1 -0.30 -0.32 0.02 0.02 -0.05 -0.20 0.10 0.12 -0.05 19 20 21 A A A Frequencies -- 894.5280 931.4336 940.9106 Red. masses -- 1.4524 1.7569 1.7633 Frc consts -- 0.6847 0.8980 0.9198 IR Inten -- 3.6837 0.1259 0.4691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.02 0.01 0.15 0.04 -0.04 0.05 -0.13 2 6 0.07 0.04 -0.06 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 3 6 0.05 -0.04 -0.06 0.01 -0.01 -0.00 -0.01 0.01 0.01 4 1 0.12 0.53 0.16 -0.04 -0.00 -0.01 0.08 -0.07 -0.01 5 1 -0.06 -0.46 0.12 0.10 0.03 0.07 -0.05 0.07 -0.08 6 1 -0.03 -0.14 -0.10 0.00 0.07 -0.00 0.10 -0.06 -0.02 7 6 -0.00 0.04 0.02 -0.12 -0.06 -0.02 0.01 0.06 -0.07 8 1 -0.05 -0.10 -0.05 -0.22 -0.44 -0.15 0.09 0.03 0.16 9 1 0.09 0.06 0.02 0.11 -0.09 -0.03 -0.20 -0.33 -0.03 10 1 0.09 0.07 0.01 0.19 0.07 -0.02 0.19 0.24 0.21 11 6 -0.03 0.00 -0.02 0.01 0.08 -0.05 -0.05 0.04 0.14 12 1 0.04 0.01 0.16 -0.03 -0.14 -0.05 0.06 -0.03 0.46 13 1 0.05 -0.00 -0.09 -0.05 -0.12 -0.41 0.11 -0.03 -0.12 14 1 0.04 -0.02 -0.12 0.00 -0.08 0.32 0.11 -0.06 0.10 15 6 -0.02 -0.04 0.03 0.09 -0.05 0.07 0.05 -0.11 -0.03 16 1 -0.03 0.15 -0.08 0.05 -0.32 0.04 0.12 -0.24 0.23 17 1 0.11 -0.12 0.03 -0.17 0.18 -0.11 0.05 -0.20 0.21 18 1 0.11 -0.08 0.03 0.01 -0.30 0.07 -0.14 0.25 -0.03 19 1 -0.20 -0.21 -0.10 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 20 5 -0.05 0.01 0.08 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 1 0.27 0.04 0.01 0.00 0.03 -0.00 0.02 0.02 -0.00 22 1 0.12 0.14 -0.08 -0.02 -0.03 -0.00 0.00 0.00 -0.00 22 23 24 A A A Frequencies -- 968.6353 1007.1760 1014.9249 Red. masses -- 1.2020 1.2122 1.2731 Frc consts -- 0.6645 0.7245 0.7727 IR Inten -- 0.0324 18.7094 3.9197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.02 -0.01 0.04 2 6 0.00 0.00 -0.00 -0.02 0.03 0.01 -0.03 -0.04 0.05 3 6 -0.00 0.00 0.00 -0.08 -0.07 -0.04 0.05 0.01 -0.05 4 1 0.00 -0.03 -0.01 0.37 0.49 0.19 -0.31 0.18 -0.01 5 1 -0.01 0.02 -0.02 0.46 0.47 0.21 0.07 -0.32 0.23 6 1 0.01 -0.02 -0.01 -0.10 0.01 0.00 -0.20 0.39 0.12 7 6 0.02 -0.04 0.06 0.01 -0.01 -0.01 0.03 -0.03 -0.00 8 1 -0.04 0.07 -0.15 0.04 0.08 0.03 0.08 0.17 0.05 9 1 0.16 0.35 0.03 -0.05 -0.01 -0.01 -0.07 0.03 -0.00 10 1 -0.21 -0.25 -0.22 -0.05 -0.04 -0.00 -0.14 -0.11 -0.03 11 6 0.02 0.07 -0.00 -0.00 0.00 -0.00 -0.06 0.01 -0.03 12 1 -0.03 -0.16 -0.00 0.00 0.00 0.01 0.06 -0.01 0.31 13 1 -0.06 -0.12 -0.35 0.01 -0.00 -0.02 0.12 -0.00 -0.19 14 1 0.01 -0.09 0.38 0.00 -0.00 -0.01 0.12 -0.06 -0.20 15 6 -0.03 -0.04 -0.06 0.01 0.01 -0.01 0.05 0.04 -0.04 16 1 0.05 0.11 0.12 0.02 -0.05 0.03 0.07 -0.25 0.14 17 1 0.17 -0.27 0.24 -0.03 0.03 0.00 -0.16 0.15 0.01 18 1 -0.06 0.36 -0.06 -0.03 0.03 -0.01 -0.17 0.12 -0.04 19 1 -0.01 -0.00 -0.01 -0.01 0.09 -0.01 0.05 0.05 0.04 20 5 0.00 0.00 0.00 0.03 -0.04 0.02 -0.01 0.01 -0.02 21 1 0.00 0.01 0.00 0.01 0.02 0.01 -0.06 -0.08 -0.00 22 1 0.00 0.00 0.00 -0.10 -0.19 -0.07 0.00 0.01 -0.01 25 26 27 A A A Frequencies -- 1039.2768 1059.7007 1090.1303 Red. masses -- 1.3288 1.2634 1.1148 Frc consts -- 0.8456 0.8359 0.7806 IR Inten -- 2.3682 4.2796 35.1616 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.01 0.03 -0.02 0.00 0.00 0.00 2 6 0.01 -0.00 -0.03 -0.05 -0.07 0.03 -0.01 -0.01 -0.02 3 6 0.01 -0.00 0.01 0.03 -0.01 -0.01 -0.02 -0.03 0.01 4 1 -0.09 -0.19 -0.07 0.07 0.23 0.09 0.08 0.00 0.03 5 1 0.08 0.11 0.01 -0.02 -0.21 0.07 -0.02 0.00 -0.03 6 1 -0.11 -0.25 -0.08 0.18 0.62 0.15 0.03 0.01 -0.02 7 6 0.06 -0.06 -0.06 0.01 0.01 -0.05 0.00 -0.00 0.01 8 1 0.19 0.37 0.17 0.08 0.09 0.11 -0.01 -0.01 -0.03 9 1 -0.29 -0.13 -0.04 -0.14 -0.17 -0.03 0.03 0.05 0.01 10 1 -0.26 -0.15 0.05 0.03 0.08 0.10 -0.02 -0.03 -0.03 11 6 -0.04 0.05 -0.02 0.06 0.03 0.01 -0.01 -0.01 -0.00 12 1 0.03 -0.05 0.22 -0.05 -0.05 -0.25 0.01 0.02 0.04 13 1 0.06 -0.04 -0.29 -0.11 -0.04 0.01 0.02 0.01 0.02 14 1 0.08 -0.07 0.03 -0.07 0.02 0.25 0.01 -0.00 -0.07 15 6 -0.04 -0.01 0.08 -0.05 -0.03 0.03 0.01 0.01 -0.00 16 1 -0.09 0.24 -0.19 -0.06 0.24 -0.11 0.01 -0.06 0.02 17 1 0.10 -0.03 -0.11 0.16 -0.17 0.02 -0.02 0.02 -0.00 18 1 0.22 -0.28 0.08 0.15 -0.06 0.03 -0.02 0.01 -0.00 19 1 -0.01 -0.02 0.01 0.05 0.12 0.04 0.10 0.40 0.12 20 5 -0.01 -0.00 0.01 -0.01 -0.01 -0.02 -0.02 -0.08 -0.02 21 1 0.07 0.06 -0.01 -0.08 0.00 -0.01 0.04 0.62 -0.06 22 1 0.01 0.02 0.02 0.03 0.03 -0.01 0.35 0.41 0.30 28 29 30 A A A Frequencies -- 1108.3177 1154.9117 1174.6190 Red. masses -- 1.2644 1.0417 1.0769 Frc consts -- 0.9151 0.8186 0.8754 IR Inten -- 2.0361 9.1612 59.2806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.01 2 6 0.01 -0.04 -0.08 0.00 0.00 -0.01 0.01 0.01 0.00 3 6 -0.04 0.02 0.05 0.01 -0.01 -0.01 -0.00 0.00 -0.00 4 1 0.39 0.05 0.09 0.08 0.08 0.02 -0.04 0.02 -0.00 5 1 -0.28 0.05 -0.25 -0.01 -0.05 -0.01 -0.02 0.01 -0.03 6 1 0.51 0.34 0.01 -0.09 0.03 -0.01 -0.01 0.01 0.00 7 6 0.02 -0.03 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.00 0.08 -0.07 0.00 -0.00 0.01 -0.00 -0.01 0.00 9 1 0.07 0.19 0.02 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 10 1 -0.13 -0.15 -0.11 0.01 0.01 0.01 0.01 0.01 0.01 11 6 -0.06 0.00 0.01 0.00 0.01 -0.00 0.01 -0.01 -0.00 12 1 0.03 0.03 0.23 0.00 -0.00 0.00 -0.01 -0.00 -0.05 13 1 0.08 0.01 -0.07 -0.00 -0.00 -0.02 -0.01 0.00 0.03 14 1 0.07 -0.03 -0.13 0.00 -0.00 0.02 -0.01 0.01 -0.01 15 6 0.03 0.02 0.04 -0.00 0.00 -0.00 0.00 -0.01 -0.01 16 1 -0.01 -0.07 -0.05 0.00 0.02 -0.00 0.01 0.01 0.02 17 1 -0.08 0.14 -0.10 -0.00 0.00 -0.00 0.00 -0.02 0.02 18 1 0.02 -0.17 0.04 0.00 0.01 -0.00 -0.01 0.03 -0.01 19 1 0.01 -0.06 0.01 0.13 -0.57 0.07 0.45 -0.03 0.52 20 5 -0.00 0.01 -0.00 0.02 0.03 -0.04 -0.07 0.00 -0.03 21 1 -0.01 -0.07 -0.00 -0.26 0.32 0.02 0.63 0.02 -0.17 22 1 -0.10 -0.12 -0.05 -0.28 -0.09 0.61 -0.22 -0.17 -0.03 31 32 33 A A A Frequencies -- 1217.2895 1237.2583 1282.8726 Red. masses -- 2.4356 2.5291 2.6466 Frc consts -- 2.1264 2.2810 2.5663 IR Inten -- 6.2166 7.5522 3.4836 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.22 0.09 -0.18 0.22 -0.12 -0.15 0.02 0.25 2 6 -0.00 -0.03 -0.03 -0.04 0.01 0.03 0.02 0.03 -0.15 3 6 -0.00 -0.00 0.02 0.06 -0.02 -0.03 0.02 -0.03 0.09 4 1 0.08 -0.04 0.02 -0.11 -0.02 -0.04 0.37 -0.24 0.06 5 1 -0.01 0.06 -0.03 0.18 -0.11 0.17 -0.09 -0.03 -0.05 6 1 -0.08 0.16 -0.00 0.11 -0.14 0.01 -0.10 0.16 -0.14 7 6 -0.07 -0.04 -0.00 0.06 -0.08 0.05 0.05 -0.00 -0.08 8 1 -0.11 -0.16 -0.07 0.04 0.27 -0.12 0.14 0.10 0.17 9 1 0.04 -0.04 -0.01 -0.07 0.29 0.02 -0.25 -0.15 -0.05 10 1 0.03 -0.03 -0.05 -0.26 -0.27 -0.12 -0.13 0.04 0.20 11 6 -0.07 -0.10 -0.03 0.06 -0.09 0.03 0.05 -0.01 -0.05 12 1 0.06 0.24 0.13 0.00 0.17 -0.21 -0.04 -0.00 -0.29 13 1 0.20 0.12 0.21 -0.07 0.05 0.41 -0.12 -0.06 -0.03 14 1 0.02 0.03 -0.46 -0.18 0.15 -0.07 -0.10 0.09 -0.02 15 6 -0.07 -0.08 -0.05 0.07 -0.05 0.02 0.06 -0.01 -0.09 16 1 0.03 0.26 0.12 0.07 -0.25 0.08 0.12 -0.13 0.20 17 1 0.22 -0.35 0.19 -0.03 -0.00 0.04 -0.16 0.02 0.20 18 1 0.12 0.28 -0.05 -0.03 -0.13 0.03 -0.24 0.22 -0.07 19 1 -0.04 -0.03 -0.04 -0.00 -0.08 -0.01 -0.06 -0.02 -0.06 20 5 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 0.01 21 1 -0.05 -0.03 0.01 -0.05 -0.01 0.01 -0.01 -0.05 0.02 22 1 -0.05 -0.05 -0.01 -0.02 0.00 0.05 0.02 0.03 -0.04 34 35 36 A A A Frequencies -- 1318.6918 1398.9984 1404.9325 Red. masses -- 1.4816 1.2009 1.2231 Frc consts -- 1.5180 1.3848 1.4224 IR Inten -- 1.7548 7.5338 9.3977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.11 -0.00 -0.00 0.01 -0.01 -0.00 0.01 2 6 0.05 -0.06 0.07 -0.01 0.01 -0.00 0.02 -0.01 -0.01 3 6 -0.06 0.06 -0.10 0.00 -0.00 -0.00 -0.00 -0.00 0.01 4 1 -0.31 0.24 -0.07 0.01 -0.02 -0.01 -0.03 0.04 0.02 5 1 -0.01 0.09 -0.05 0.02 -0.02 0.03 -0.04 0.06 -0.08 6 1 0.77 -0.32 0.07 0.06 -0.03 -0.01 -0.06 0.04 -0.00 7 6 0.01 0.00 -0.03 -0.07 -0.09 -0.03 -0.00 -0.01 -0.01 8 1 0.04 -0.02 0.08 0.11 0.44 0.22 0.02 0.02 0.05 9 1 -0.06 -0.06 -0.02 0.31 0.39 -0.06 0.03 0.03 -0.01 10 1 -0.05 0.02 0.09 0.40 0.23 0.22 0.01 0.02 0.04 11 6 0.01 -0.00 -0.02 -0.00 -0.00 -0.03 0.00 -0.00 -0.11 12 1 -0.01 -0.01 -0.06 0.06 0.02 0.13 0.18 -0.01 0.41 13 1 -0.02 -0.02 -0.04 -0.00 0.06 0.11 -0.08 0.18 0.38 14 1 -0.00 0.02 -0.06 -0.05 -0.04 0.13 -0.13 -0.11 0.42 15 6 -0.00 -0.00 -0.03 0.02 -0.05 0.01 -0.03 0.07 -0.03 16 1 0.04 -0.00 0.10 0.00 0.20 -0.09 0.01 -0.30 0.19 17 1 -0.02 -0.03 0.08 -0.17 0.13 -0.11 0.22 -0.19 0.20 18 1 -0.01 0.06 -0.02 -0.08 0.20 0.01 0.14 -0.31 -0.02 19 1 -0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 5 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 21 1 -0.07 0.08 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.02 -0.03 0.06 0.00 0.00 -0.00 -0.00 -0.01 -0.00 37 38 39 A A A Frequencies -- 1423.7716 1451.9611 1482.2517 Red. masses -- 1.2895 1.2894 1.0491 Frc consts -- 1.5402 1.6015 1.3581 IR Inten -- 4.5591 1.9715 0.2622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.03 0.02 -0.01 -0.00 0.00 -0.00 2 6 0.08 -0.05 0.01 0.11 -0.06 0.01 0.01 -0.01 0.00 3 6 -0.02 0.01 0.01 -0.01 -0.01 0.02 -0.01 0.00 -0.00 4 1 -0.19 0.18 0.04 -0.29 0.26 0.08 -0.01 0.01 -0.00 5 1 -0.12 0.20 -0.25 -0.19 0.29 -0.39 -0.01 0.00 -0.00 6 1 -0.21 0.10 0.03 -0.34 0.14 0.02 -0.02 0.01 0.00 7 6 0.04 0.03 0.01 -0.02 -0.04 -0.01 -0.01 0.02 -0.03 8 1 -0.04 -0.17 -0.11 0.03 0.19 0.03 0.11 -0.20 0.38 9 1 -0.17 -0.12 0.03 0.06 0.17 -0.02 0.32 0.02 -0.03 10 1 -0.18 -0.09 -0.06 0.15 0.08 0.09 -0.27 -0.06 0.08 11 6 0.01 -0.01 -0.06 0.02 0.00 0.06 -0.00 -0.03 0.01 12 1 0.12 -0.00 0.24 -0.08 -0.07 -0.17 0.06 0.37 -0.03 13 1 -0.11 0.07 0.23 -0.11 -0.15 -0.17 0.18 -0.03 -0.17 14 1 -0.13 -0.01 0.21 0.01 0.14 -0.28 -0.20 0.09 0.12 15 6 0.04 -0.08 0.03 -0.01 0.03 -0.01 0.01 0.02 0.03 16 1 -0.01 0.32 -0.20 -0.01 -0.16 0.05 -0.13 -0.19 -0.36 17 1 -0.25 0.19 -0.17 0.13 -0.10 0.09 0.24 -0.12 -0.04 18 1 -0.18 0.32 0.02 0.03 -0.15 -0.01 -0.30 0.06 0.02 19 1 -0.02 0.02 -0.02 -0.03 0.01 -0.03 0.00 -0.00 0.00 20 5 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 21 1 -0.02 0.01 0.00 -0.03 0.01 0.01 0.00 0.00 -0.00 22 1 0.02 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1488.3369 1491.8418 1505.0326 Red. masses -- 1.0453 1.0447 1.0551 Frc consts -- 1.3642 1.3698 1.4081 IR Inten -- 0.6162 0.4897 6.6671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.03 2 6 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 4 1 0.02 -0.01 -0.00 0.02 -0.02 -0.00 -0.02 0.02 0.02 5 1 0.00 -0.01 0.01 0.01 -0.02 0.02 -0.00 0.02 -0.03 6 1 -0.02 0.01 0.00 0.03 -0.01 -0.01 -0.04 0.01 -0.00 7 6 0.03 -0.02 -0.03 -0.01 0.02 0.00 -0.01 0.02 -0.03 8 1 -0.03 -0.29 -0.05 0.05 0.05 0.16 0.13 -0.24 0.45 9 1 -0.22 0.42 -0.04 0.21 -0.18 0.01 0.40 0.02 -0.03 10 1 -0.20 0.11 0.49 -0.02 -0.08 -0.19 -0.34 -0.09 0.06 11 6 -0.01 0.01 0.00 0.04 -0.01 0.00 -0.01 0.02 0.01 12 1 -0.03 -0.05 -0.04 0.12 0.05 0.24 -0.09 -0.33 -0.05 13 1 0.04 0.03 0.04 -0.35 -0.21 -0.13 -0.10 0.06 0.18 14 1 0.08 -0.06 -0.00 -0.33 0.32 -0.11 0.25 -0.13 -0.12 15 6 -0.03 -0.01 0.02 -0.03 -0.01 0.00 0.00 -0.02 -0.02 16 1 -0.01 -0.21 0.10 0.06 -0.09 0.26 0.09 0.19 0.17 17 1 0.16 0.03 -0.38 0.02 0.09 -0.31 -0.21 0.07 0.13 18 1 0.28 0.27 0.01 0.38 0.20 0.00 0.10 -0.12 -0.01 19 1 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 20 5 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1508.1953 1523.3658 1580.2907 Red. masses -- 1.0560 1.0673 2.2831 Frc consts -- 1.4153 1.4593 3.3592 IR Inten -- 9.5826 15.5870 15.5024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 -0.05 0.01 0.02 -0.04 0.02 -0.02 2 6 0.02 -0.01 0.01 0.02 -0.01 -0.01 0.20 -0.11 0.06 3 6 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.17 0.15 -0.08 4 1 -0.03 0.03 0.00 -0.08 0.07 0.03 0.50 -0.35 -0.22 5 1 -0.02 0.03 -0.03 -0.04 0.07 -0.10 0.03 -0.27 0.49 6 1 -0.07 0.03 0.01 -0.03 0.02 -0.01 -0.31 0.11 0.08 7 6 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 8 1 0.00 -0.07 0.00 0.04 0.20 0.08 0.02 0.06 0.04 9 1 -0.03 0.09 -0.01 0.16 -0.27 0.02 0.06 -0.01 -0.00 10 1 -0.05 0.02 0.11 0.09 -0.08 -0.30 0.02 -0.01 -0.04 11 6 -0.01 -0.03 0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 12 1 0.04 0.48 -0.11 -0.10 0.06 -0.26 -0.03 -0.06 -0.06 13 1 0.36 0.01 -0.22 0.38 0.19 0.09 -0.02 0.02 0.06 14 1 -0.18 0.03 0.22 0.24 -0.28 0.17 0.05 -0.02 -0.01 15 6 -0.01 -0.01 -0.03 -0.02 -0.01 0.01 -0.01 -0.00 0.00 16 1 0.14 0.26 0.36 0.00 -0.20 0.11 0.00 -0.01 0.03 17 1 -0.31 0.13 0.15 0.12 0.04 -0.32 0.01 -0.01 -0.02 18 1 0.26 -0.19 -0.02 0.22 0.25 0.00 0.04 -0.01 0.00 19 1 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.04 0.01 20 5 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 21 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.06 -0.01 22 1 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.04 0.00 46 47 48 A A A Frequencies -- 2474.5404 2529.3200 2608.8425 Red. masses -- 1.0538 1.0663 1.1284 Frc consts -- 3.8017 4.0191 4.5247 IR Inten -- 14.6625 88.3805 131.8786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.01 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 5 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 6 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 18 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.18 0.01 0.15 0.44 0.02 -0.43 -0.56 -0.02 0.51 20 5 -0.04 0.06 -0.01 -0.07 0.01 -0.03 0.04 -0.00 -0.10 21 1 -0.05 0.01 -0.20 0.14 0.04 0.72 0.14 0.03 0.62 22 1 0.66 -0.65 0.19 0.18 -0.20 0.05 -0.02 0.03 -0.03 49 50 51 A A A Frequencies -- 3020.6591 3025.5615 3034.3154 Red. masses -- 1.0342 1.0356 1.0362 Frc consts -- 5.5597 5.5853 5.6208 IR Inten -- 20.7591 31.0331 13.9915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 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 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 5 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 7 6 -0.03 -0.03 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 8 1 0.48 -0.07 -0.18 0.21 -0.03 -0.08 0.11 -0.02 -0.04 9 1 0.01 0.03 0.56 0.01 0.01 0.24 0.00 0.01 0.15 10 1 -0.17 0.39 -0.17 -0.08 0.19 -0.08 -0.04 0.10 -0.04 11 6 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.05 12 1 -0.04 0.01 0.01 -0.21 0.04 0.07 0.54 -0.10 -0.19 13 1 0.02 -0.04 0.02 0.07 -0.19 0.08 -0.19 0.49 -0.22 14 1 0.02 0.02 0.01 0.10 0.13 0.05 -0.27 -0.34 -0.13 15 6 0.01 -0.01 0.01 -0.02 0.03 -0.02 -0.01 0.01 -0.01 16 1 -0.24 0.02 0.08 0.46 -0.04 -0.16 0.14 -0.01 -0.05 17 1 0.11 0.16 0.07 -0.20 -0.30 -0.12 -0.07 -0.10 -0.04 18 1 0.00 -0.01 -0.31 -0.01 0.02 0.57 -0.00 0.00 0.21 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 5 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3080.9310 3085.4044 3088.1203 Red. masses -- 1.1018 1.1015 1.1012 Frc consts -- 6.1622 6.1783 6.1873 IR Inten -- 0.7783 27.7653 28.5796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -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 1 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.02 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 -0.00 0.02 7 6 0.03 -0.00 -0.05 0.03 -0.00 -0.05 0.01 -0.03 0.04 8 1 -0.39 0.06 0.13 -0.45 0.06 0.15 0.03 -0.01 -0.00 9 1 0.02 0.03 0.46 0.02 0.03 0.48 -0.01 -0.03 -0.36 10 1 0.04 -0.08 0.02 0.03 -0.05 0.01 -0.14 0.34 -0.14 11 6 0.01 -0.00 0.00 -0.04 0.03 -0.00 -0.06 0.04 -0.00 12 1 -0.05 0.01 0.02 0.34 -0.06 -0.12 0.51 -0.08 -0.19 13 1 -0.02 0.05 -0.02 0.11 -0.31 0.15 0.16 -0.45 0.21 14 1 -0.01 -0.01 -0.00 0.02 0.05 0.02 -0.01 0.02 0.00 15 6 -0.04 0.01 0.06 0.03 -0.01 -0.04 -0.02 0.01 0.03 16 1 0.53 -0.05 -0.17 -0.35 0.03 0.11 0.24 -0.02 -0.07 17 1 -0.06 -0.08 -0.02 0.03 0.04 0.01 -0.05 -0.06 -0.02 18 1 -0.01 -0.01 -0.52 0.01 0.00 0.34 -0.00 -0.00 -0.25 19 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 5 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 21 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 3094.3188 3101.6931 3108.8343 Red. masses -- 1.1019 1.1011 1.1015 Frc consts -- 6.2159 6.2413 6.2723 IR Inten -- 40.8398 15.4978 20.2535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 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 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.02 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 6 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 7 6 0.06 -0.06 0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.00 8 1 -0.47 0.06 0.18 0.05 -0.00 -0.02 0.02 -0.00 -0.00 9 1 0.01 -0.02 -0.15 -0.00 0.00 0.01 -0.00 -0.00 -0.01 10 1 -0.26 0.64 -0.27 0.03 -0.06 0.03 -0.00 0.01 -0.00 11 6 0.03 -0.02 0.00 0.01 0.02 0.00 -0.05 -0.07 -0.00 12 1 -0.25 0.04 0.09 -0.02 0.01 0.01 0.28 -0.07 -0.10 13 1 -0.08 0.21 -0.10 0.05 -0.12 0.06 -0.13 0.29 -0.14 14 1 -0.02 -0.03 -0.01 -0.12 -0.15 -0.06 0.50 0.63 0.27 15 6 -0.00 -0.01 -0.01 -0.07 -0.05 -0.03 -0.02 -0.01 -0.01 16 1 -0.06 0.01 0.02 0.36 -0.05 -0.13 0.10 -0.01 -0.04 17 1 0.06 0.10 0.04 0.44 0.68 0.26 0.10 0.16 0.06 18 1 -0.00 0.00 0.11 -0.02 -0.01 0.23 -0.00 -0.00 0.04 19 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 5 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 58 59 60 A A A Frequencies -- 3144.1491 3163.5697 3247.4087 Red. masses -- 1.0880 1.0569 1.1174 Frc consts -- 6.3370 6.2320 6.9430 IR Inten -- 4.3636 1.8224 1.7443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.02 -0.08 0.00 -0.00 0.01 0.00 0.00 -0.01 3 6 -0.00 0.00 0.01 -0.04 0.05 -0.03 0.05 -0.01 -0.09 4 1 0.00 0.01 -0.01 -0.06 -0.24 0.69 -0.05 -0.23 0.63 5 1 0.07 -0.04 -0.06 0.47 -0.28 -0.40 -0.50 0.31 0.42 6 1 -0.05 -0.17 0.97 0.00 0.01 -0.05 -0.00 -0.02 0.08 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 0.00 0.00 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 0.01 -0.03 0.01 0.01 -0.02 0.01 14 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 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 0.00 0.00 -0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 1 0.00 -0.00 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 20 5 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 22 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 5 and mass 11.00931 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 98.12668 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 513.935049 946.057893 1018.858454 X 0.999994 -0.001568 0.003193 Y 0.001668 0.999502 -0.031504 Z -0.003142 0.031510 0.999499 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16853 0.09155 0.08501 Rotational constants (GHZ): 3.51161 1.90764 1.77134 Zero-point vibrational energy 513320.4 (Joules/Mol) 122.68652 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.03 125.81 278.99 312.31 359.88 (Kelvin) 389.13 413.13 418.73 475.74 515.98 557.01 629.63 730.66 820.93 998.72 1022.66 1138.62 1225.01 1287.03 1340.13 1353.76 1393.65 1449.10 1460.25 1495.29 1524.67 1568.45 1594.62 1661.66 1690.01 1751.41 1780.14 1845.77 1897.30 2012.85 2021.38 2048.49 2089.05 2132.63 2141.38 2146.43 2165.41 2169.96 2191.78 2273.69 3560.31 3639.13 3753.54 4346.05 4353.11 4365.70 4432.77 4439.21 4443.12 4452.03 4462.64 4472.92 4523.73 4551.67 4672.30 Zero-point correction= 0.195513 (Hartree/Particle) Thermal correction to Energy= 0.205425 Thermal correction to Enthalpy= 0.206369 Thermal correction to Gibbs Free Energy= 0.162083 Sum of electronic and zero-point Energies= -262.363438 Sum of electronic and thermal Energies= -262.353527 Sum of electronic and thermal Enthalpies= -262.352583 Sum of electronic and thermal Free Energies= -262.396868 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.906 37.504 93.207 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.662 Rotational 0.889 2.981 27.696 Vibrational 127.128 31.542 25.850 Vibration 1 0.599 1.965 3.997 Vibration 2 0.601 1.958 3.717 Vibration 3 0.635 1.848 2.190 Vibration 4 0.646 1.815 1.983 Vibration 5 0.663 1.763 1.730 Vibration 6 0.674 1.728 1.593 Vibration 7 0.684 1.698 1.491 Vibration 8 0.687 1.690 1.468 Vibration 9 0.713 1.614 1.257 Vibration 10 0.733 1.558 1.128 Vibration 11 0.756 1.498 1.011 Vibration 12 0.798 1.388 0.834 Vibration 13 0.863 1.233 0.639 Vibration 14 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.279878D-74 -74.553031 -171.664697 Total V=0 0.238131D+16 15.376815 35.406426 Vib (Bot) 0.290750D-87 -87.536481 -201.560196 Vib (Bot) 1 0.271934D+01 0.434463 1.000388 Vib (Bot) 2 0.235240D+01 0.371511 0.855437 Vib (Bot) 3 0.103065D+01 0.013110 0.030187 Vib (Bot) 4 0.912358D+00 -0.039834 -0.091722 Vib (Bot) 5 0.780239D+00 -0.107773 -0.248155 Vib (Bot) 6 0.714395D+00 -0.146062 -0.336320 Vib (Bot) 7 0.667030D+00 -0.175854 -0.404920 Vib (Bot) 8 0.656712D+00 -0.182625 -0.420510 Vib (Bot) 9 0.564851D+00 -0.248066 -0.571193 Vib (Bot) 10 0.511559D+00 -0.291104 -0.670292 Vib (Bot) 11 0.464680D+00 -0.332846 -0.766405 Vib (Bot) 12 0.395777D+00 -0.402550 -0.926905 Vib (Bot) 13 0.321377D+00 -0.492985 -1.135141 Vib (Bot) 14 0.269586D+00 -0.569303 -1.310868 Vib (V=0) 0.247380D+03 2.393365 5.510927 Vib (V=0) 1 0.326492D+01 0.513873 1.183235 Vib (V=0) 2 0.290495D+01 0.463139 1.066417 Vib (V=0) 3 0.164553D+01 0.216305 0.498061 Vib (V=0) 4 0.154038D+01 0.187629 0.432031 Vib (V=0) 5 0.142670D+01 0.154333 0.355364 Vib (V=0) 6 0.137199D+01 0.137350 0.316259 Vib (V=0) 7 0.133362D+01 0.125033 0.287900 Vib (V=0) 8 0.132539D+01 0.122344 0.281708 Vib (V=0) 9 0.125436D+01 0.098422 0.226624 Vib (V=0) 10 0.121533D+01 0.084693 0.195013 Vib (V=0) 11 0.118259D+01 0.072834 0.167706 Vib (V=0) 12 0.113768D+01 0.056021 0.128994 Vib (V=0) 13 0.109438D+01 0.039167 0.090185 Vib (V=0) 14 0.106805D+01 0.028590 0.065831 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.382063D+08 7.582135 17.458510 Rotational 0.251951D+06 5.401316 12.436989 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000277 -0.000000969 0.000000119 2 6 0.000001746 -0.000002148 0.000002911 3 6 -0.000000864 0.000010824 0.000006684 4 1 0.000000133 0.000001634 -0.000000854 5 1 0.000001762 0.000001025 -0.000002272 6 1 -0.000000671 -0.000000267 -0.000000101 7 6 -0.000000032 -0.000000039 0.000000719 8 1 0.000001013 -0.000000040 -0.000000654 9 1 -0.000000941 -0.000000331 -0.000001041 10 1 -0.000001054 0.000000402 0.000000803 11 6 -0.000000432 -0.000000417 0.000000033 12 1 0.000000870 0.000000373 0.000000087 13 1 0.000000687 0.000000994 0.000000396 14 1 0.000000810 0.000000702 0.000000420 15 6 0.000000425 -0.000000265 0.000000227 16 1 0.000000864 -0.000000764 -0.000000850 17 1 0.000000696 -0.000000410 0.000000111 18 1 0.000000407 -0.000000586 -0.000001012 19 1 0.000001878 0.000002027 0.000002767 20 5 -0.000007735 -0.000008275 -0.000014472 21 1 -0.000001732 -0.000001826 0.000005602 22 1 0.000002448 -0.000001646 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014472 RMS 0.000003034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010509 RMS 0.000001853 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00049 0.00167 0.00318 0.00335 0.00549 Eigenvalues --- 0.00934 0.01714 0.02635 0.02948 0.03574 Eigenvalues --- 0.04486 0.04506 0.04522 0.04603 0.04632 Eigenvalues --- 0.04666 0.04687 0.04841 0.05054 0.05532 Eigenvalues --- 0.05704 0.06506 0.08606 0.09943 0.11727 Eigenvalues --- 0.11840 0.11926 0.12150 0.12478 0.12604 Eigenvalues --- 0.12733 0.14066 0.14378 0.14439 0.14610 Eigenvalues --- 0.15307 0.17639 0.18000 0.19044 0.21685 Eigenvalues --- 0.22977 0.23553 0.26024 0.26851 0.27008 Eigenvalues --- 0.31239 0.32953 0.33077 0.33164 0.33269 Eigenvalues --- 0.33401 0.33517 0.34052 0.34211 0.34324 Eigenvalues --- 0.34406 0.35118 0.36175 0.36602 0.55328 Eigenvectors required to have negative eigenvalues: D48 D42 D45 D47 D41 1 0.41019 0.36515 0.36013 0.34326 0.29821 D44 D46 D40 D43 A35 1 0.29319 0.23806 0.19301 0.18799 -0.16860 Eigenvalue 1 is 4.90D-04 should be less than 0.000000 Eigenvector: D48 D42 D45 D47 D41 1 0.41019 0.36515 0.36013 0.34326 0.29821 D44 D46 D40 D43 A35 1 0.29319 0.23806 0.19301 0.18799 -0.16860 Angle between quadratic step and forces= 97.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086795 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87755 -0.00000 0.00000 0.00002 0.00002 2.87757 R2 2.92648 0.00000 0.00000 -0.00000 -0.00000 2.92648 R3 2.90063 -0.00000 0.00000 -0.00000 -0.00000 2.90063 R4 2.90607 -0.00000 0.00000 -0.00001 -0.00001 2.90606 R5 2.59533 -0.00000 0.00000 0.00017 0.00017 2.59551 R6 2.05193 0.00000 0.00000 -0.00000 -0.00000 2.05193 R7 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R8 2.04048 -0.00000 0.00000 -0.00001 -0.00001 2.04047 R9 3.50375 0.00001 0.00000 -0.00084 -0.00084 3.50291 R10 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R11 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R12 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R13 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R14 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R15 2.06100 -0.00000 0.00000 -0.00001 -0.00001 2.06099 R16 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R17 2.06134 0.00000 0.00000 0.00000 0.00000 2.06135 R18 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 R19 2.25668 0.00000 0.00000 0.00002 0.00002 2.25670 R20 2.26035 -0.00000 0.00000 -0.00007 -0.00007 2.26028 R21 2.28726 -0.00000 0.00000 0.00014 0.00014 2.28740 A1 1.83496 0.00000 0.00000 -0.00005 -0.00005 1.83491 A2 1.97353 0.00000 0.00000 0.00005 0.00005 1.97358 A3 1.92962 -0.00000 0.00000 0.00001 0.00001 1.92963 A4 1.91044 -0.00000 0.00000 -0.00002 -0.00002 1.91042 A5 1.89644 0.00000 0.00000 0.00001 0.00001 1.89645 A6 1.91596 -0.00000 0.00000 -0.00001 -0.00001 1.91596 A7 2.20650 0.00000 0.00000 0.00004 0.00004 2.20654 A8 1.99122 -0.00000 0.00000 -0.00010 -0.00010 1.99112 A9 2.04349 -0.00000 0.00000 -0.00007 -0.00007 2.04341 A10 2.10737 0.00000 0.00000 -0.00002 -0.00002 2.10734 A11 2.10249 0.00000 0.00000 -0.00013 -0.00013 2.10236 A12 1.27195 -0.00001 0.00000 -0.00005 -0.00005 1.27190 A13 2.02832 -0.00000 0.00000 -0.00003 -0.00003 2.02829 A14 1.90784 0.00000 0.00000 -0.00017 -0.00017 1.90767 A15 1.81166 0.00000 0.00000 0.00074 0.00074 1.81240 A16 1.91700 0.00000 0.00000 -0.00001 -0.00001 1.91699 A17 1.94610 0.00000 0.00000 0.00000 0.00000 1.94611 A18 1.94114 0.00000 0.00000 0.00001 0.00001 1.94115 A19 1.88126 -0.00000 0.00000 0.00000 0.00000 1.88126 A20 1.88965 -0.00000 0.00000 -0.00001 -0.00001 1.88964 A21 1.88673 -0.00000 0.00000 0.00001 0.00001 1.88674 A22 1.91239 -0.00000 0.00000 -0.00002 -0.00002 1.91237 A23 1.95600 0.00000 0.00000 -0.00001 -0.00001 1.95599 A24 1.94243 0.00000 0.00000 0.00003 0.00003 1.94246 A25 1.87276 -0.00000 0.00000 0.00000 0.00000 1.87276 A26 1.88785 0.00000 0.00000 0.00000 0.00000 1.88785 A27 1.88987 0.00000 0.00000 -0.00000 -0.00000 1.88987 A28 1.92334 0.00000 0.00000 0.00000 0.00000 1.92334 A29 1.94351 -0.00000 0.00000 -0.00001 -0.00001 1.94350 A30 1.94179 -0.00000 0.00000 0.00001 0.00001 1.94180 A31 1.88694 0.00000 0.00000 -0.00001 -0.00001 1.88693 A32 1.88085 0.00000 0.00000 0.00000 0.00000 1.88086 A33 1.88526 0.00000 0.00000 0.00001 0.00001 1.88526 A34 1.80078 -0.00001 0.00000 -0.00023 -0.00023 1.80054 A35 1.71298 0.00001 0.00000 0.00120 0.00120 1.71418 A36 2.03941 0.00000 0.00000 -0.00034 -0.00034 2.03908 A37 2.10723 -0.00000 0.00000 0.00019 0.00019 2.10742 A38 1.92207 0.00000 0.00000 -0.00072 -0.00072 1.92135 A39 1.88097 -0.00000 0.00000 0.00006 0.00006 1.88103 D1 -1.52998 -0.00000 0.00000 -0.00017 -0.00017 -1.53015 D2 1.29303 0.00000 0.00000 -0.00068 -0.00068 1.29235 D3 0.55333 -0.00000 0.00000 -0.00020 -0.00020 0.55313 D4 -2.90685 0.00000 0.00000 -0.00071 -0.00071 -2.90756 D5 2.70958 -0.00000 0.00000 -0.00016 -0.00016 2.70942 D6 -0.75060 -0.00000 0.00000 -0.00067 -0.00067 -0.75127 D7 -3.10059 -0.00000 0.00000 -0.00023 -0.00023 -3.10082 D8 -1.01634 -0.00000 0.00000 -0.00024 -0.00024 -1.01658 D9 1.09104 -0.00000 0.00000 -0.00022 -0.00022 1.09082 D10 1.05768 -0.00000 0.00000 -0.00025 -0.00025 1.05743 D11 -3.14125 -0.00000 0.00000 -0.00025 -0.00025 -3.14151 D12 -1.03387 -0.00000 0.00000 -0.00024 -0.00024 -1.03411 D13 -1.03448 -0.00000 0.00000 -0.00024 -0.00024 -1.03472 D14 1.04977 -0.00000 0.00000 -0.00024 -0.00024 1.04952 D15 -3.12604 -0.00000 0.00000 -0.00023 -0.00023 -3.12627 D16 -3.13512 -0.00000 0.00000 0.00022 0.00022 -3.13490 D17 -1.05826 -0.00000 0.00000 0.00020 0.00020 -1.05806 D18 1.06093 -0.00000 0.00000 0.00021 0.00021 1.06114 D19 -1.09584 -0.00000 0.00000 0.00017 0.00017 -1.09567 D20 0.98102 -0.00000 0.00000 0.00015 0.00015 0.98118 D21 3.10021 -0.00000 0.00000 0.00016 0.00016 3.10038 D22 0.98431 0.00000 0.00000 0.00017 0.00017 0.98448 D23 3.06118 -0.00000 0.00000 0.00015 0.00015 3.06133 D24 -1.10282 0.00000 0.00000 0.00016 0.00016 -1.10266 D25 3.00890 0.00000 0.00000 -0.00008 -0.00008 3.00883 D26 -1.18041 0.00000 0.00000 -0.00009 -0.00009 -1.18050 D27 0.92377 0.00000 0.00000 -0.00009 -0.00009 0.92368 D28 1.00358 0.00000 0.00000 -0.00003 -0.00003 1.00355 D29 3.09745 0.00000 0.00000 -0.00005 -0.00005 3.09741 D30 -1.08155 0.00000 0.00000 -0.00004 -0.00004 -1.08160 D31 -1.08514 0.00000 0.00000 -0.00001 -0.00001 -1.08515 D32 1.00873 0.00000 0.00000 -0.00002 -0.00002 1.00871 D33 3.11291 0.00000 0.00000 -0.00002 -0.00002 3.11289 D34 -0.11769 -0.00000 0.00000 0.00002 0.00002 -0.11766 D35 2.69413 0.00000 0.00000 -0.00064 -0.00064 2.69349 D36 -1.90967 0.00000 0.00000 0.00025 0.00025 -1.90942 D37 -2.93232 -0.00000 0.00000 0.00055 0.00055 -2.93177 D38 -0.12051 -0.00000 0.00000 -0.00011 -0.00011 -0.12062 D39 1.55888 0.00000 0.00000 0.00077 0.00077 1.55966 D40 -1.91025 -0.00000 0.00000 -0.00160 -0.00160 -1.91184 D41 2.20321 0.00000 0.00000 -0.00218 -0.00218 2.20103 D42 0.20111 0.00000 0.00000 -0.00287 -0.00287 0.19824 D43 2.32546 0.00000 0.00000 -0.00158 -0.00159 2.32387 D44 0.15573 0.00000 0.00000 -0.00217 -0.00217 0.15356 D45 -1.84637 0.00000 0.00000 -0.00286 -0.00286 -1.84923 D46 0.15052 -0.00000 0.00000 -0.00190 -0.00190 0.14862 D47 -2.01920 0.00000 0.00000 -0.00249 -0.00249 -2.02169 D48 2.26188 -0.00000 0.00000 -0.00317 -0.00317 2.25871 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004790 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy= 3.809666D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5227 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5486 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5349 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5378 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3735 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0858 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0803 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0798 -DE/DX = 0.0 ! ! R9 R(3,20) 1.8537 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0932 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0919 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0924 -DE/DX = 0.0 ! ! R14 R(11,13) 1.092 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0906 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0925 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0908 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0934 -DE/DX = 0.0 ! ! R19 R(19,20) 1.1942 -DE/DX = 0.0 ! ! R20 R(20,21) 1.1961 -DE/DX = 0.0 ! ! R21 R(20,22) 1.2104 -DE/DX = 0.0 ! ! A1 A(2,1,7) 105.1327 -DE/DX = 0.0 ! ! A2 A(2,1,11) 113.0777 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.5598 -DE/DX = 0.0 ! ! A4 A(7,1,11) 109.4589 -DE/DX = 0.0 ! ! A5 A(7,1,15) 108.6587 -DE/DX = 0.0 ! ! A6 A(11,1,15) 109.7763 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.4254 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.0828 -DE/DX = 0.0 ! ! A9 A(3,2,6) 117.0789 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7418 -DE/DX = 0.0 ! ! A11 A(2,3,5) 120.4561 -DE/DX = 0.0 ! ! A12 A(2,3,20) 72.8745 -DE/DX = 0.0 ! ! A13 A(4,3,5) 116.2127 -DE/DX = 0.0 ! ! A14 A(4,3,20) 109.3016 -DE/DX = 0.0 ! ! A15 A(5,3,20) 103.843 -DE/DX = 0.0 ! ! A16 A(1,7,8) 109.8353 -DE/DX = 0.0 ! ! A17 A(1,7,9) 111.5036 -DE/DX = 0.0 ! ! A18 A(1,7,10) 111.2194 -DE/DX = 0.0 ! ! A19 A(8,7,9) 107.7884 -DE/DX = 0.0 ! ! A20 A(8,7,10) 108.2684 -DE/DX = 0.0 ! ! A21 A(9,7,10) 108.1021 -DE/DX = 0.0 ! ! A22 A(1,11,12) 109.5708 -DE/DX = 0.0 ! ! A23 A(1,11,13) 112.0699 -DE/DX = 0.0 ! ! A24 A(1,11,14) 111.2947 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.3012 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.166 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.2815 -DE/DX = 0.0 ! ! A28 A(1,15,16) 110.1995 -DE/DX = 0.0 ! ! A29 A(1,15,17) 111.3544 -DE/DX = 0.0 ! ! A30 A(1,15,18) 111.2568 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.113 -DE/DX = 0.0 ! ! A32 A(16,15,18) 107.7651 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.0177 -DE/DX = 0.0 ! ! A34 A(3,20,19) 103.1636 -DE/DX = 0.0 ! ! A35 A(3,20,21) 98.2153 -DE/DX = 0.0 ! ! A36 A(3,20,22) 116.8305 -DE/DX = 0.0 ! ! A37 A(19,20,21) 120.7461 -DE/DX = 0.0 ! ! A38 A(19,20,22) 110.0851 -DE/DX = 0.0 ! ! A39 A(21,20,22) 107.775 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -87.671 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 74.0461 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 31.692 -DE/DX = 0.0 ! ! D4 D(11,1,2,6) -166.5909 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 155.2383 -DE/DX = 0.0 ! ! D6 D(15,1,2,6) -43.0446 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -177.6642 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -58.2456 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 62.4992 -DE/DX = 0.0 ! ! D10 D(11,1,7,8) 60.5864 -DE/DX = 0.0 ! ! D11 D(11,1,7,9) -179.9951 -DE/DX = 0.0 ! ! D12 D(11,1,7,10) -59.2503 -DE/DX = 0.0 ! ! D13 D(15,1,7,8) -59.2852 -DE/DX = 0.0 ! ! D14 D(15,1,7,9) 60.1333 -DE/DX = 0.0 ! ! D15 D(15,1,7,10) -179.1219 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) -179.6166 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -60.6221 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) 60.7991 -DE/DX = 0.0 ! ! D19 D(7,1,11,12) -62.7772 -DE/DX = 0.0 ! ! D20 D(7,1,11,13) 56.2173 -DE/DX = 0.0 ! ! D21 D(7,1,11,14) 177.6386 -DE/DX = 0.0 ! ! D22 D(15,1,11,12) 56.4066 -DE/DX = 0.0 ! ! D23 D(15,1,11,13) 175.4011 -DE/DX = 0.0 ! ! D24 D(15,1,11,14) -63.1777 -DE/DX = 0.0 ! ! D25 D(2,1,15,16) 172.393 -DE/DX = 0.0 ! ! D26 D(2,1,15,17) -67.6379 -DE/DX = 0.0 ! ! D27 D(2,1,15,18) 52.9229 -DE/DX = 0.0 ! ! D28 D(7,1,15,16) 57.4993 -DE/DX = 0.0 ! ! D29 D(7,1,15,17) 177.4684 -DE/DX = 0.0 ! ! D30 D(7,1,15,18) -61.9708 -DE/DX = 0.0 ! ! D31 D(11,1,15,16) -62.1745 -DE/DX = 0.0 ! ! D32 D(11,1,15,17) 57.7946 -DE/DX = 0.0 ! ! D33 D(11,1,15,18) 178.3554 -DE/DX = 0.0 ! ! D34 D(1,2,3,4) -6.7416 -DE/DX = 0.0 ! ! D35 D(1,2,3,5) 154.3257 -DE/DX = 0.0 ! ! D36 D(1,2,3,20) -109.4019 -DE/DX = 0.0 ! ! D37 D(6,2,3,4) -167.9781 -DE/DX = 0.0 ! ! D38 D(6,2,3,5) -6.9108 -DE/DX = 0.0 ! ! D39 D(6,2,3,20) 89.3617 -DE/DX = 0.0 ! ! D40 D(2,3,20,19) -109.5405 -DE/DX = 0.0 ! ! D41 D(2,3,20,21) 126.1099 -DE/DX = 0.0 ! ! D42 D(2,3,20,22) 11.3586 -DE/DX = 0.0 ! ! D43 D(4,3,20,19) 133.1481 -DE/DX = 0.0 ! ! D44 D(4,3,20,21) 8.7985 -DE/DX = 0.0 ! ! D45 D(4,3,20,22) -105.9529 -DE/DX = 0.0 ! ! D46 D(5,3,20,19) 8.5153 -DE/DX = 0.0 ! ! D47 D(5,3,20,21) -115.8342 -DE/DX = 0.0 ! ! D48 D(5,3,20,22) 129.4144 -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 0.123946D+01 0.315039D+01 0.105086D+02 x 0.915924D-02 0.232805D-01 0.776552D-01 y 0.102645D+01 0.260897D+01 0.870259D+01 z -0.694682D+00 -0.176571D+01 -0.588976D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.916268D+02 0.135777D+02 0.151072D+02 aniso 0.189011D+02 0.280085D+01 0.311637D+01 xx 0.861788D+02 0.127704D+02 0.142090D+02 yx -0.301484D-01 -0.446754D-02 -0.497080D-02 yy 0.919692D+02 0.136284D+02 0.151637D+02 zx 0.484013D+01 0.717233D+00 0.798029D+00 zy -0.822941D+01 -0.121947D+01 -0.135685D+01 zz 0.967324D+02 0.143343D+02 0.159490D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 -0.00000000 6 0.02126421 -2.38301625 -1.61278428 6 2.12092871 -3.65095753 -2.46101557 1 3.99016354 -2.88016362 -2.17923392 1 2.02287492 -5.64320936 -2.89096514 1 -1.75376299 -3.41242637 -1.60941458 6 0.09855276 -0.94883889 2.76663491 1 0.01005659 0.65692079 4.06160385 1 -1.49188845 -2.19497569 3.19689606 1 1.84375311 -1.98479984 3.13914909 6 2.26738013 1.73642540 -0.50742080 1 2.15118700 3.39915754 0.71036784 1 4.06360063 0.80424884 -0.10354844 1 2.29686183 2.37564166 -2.46656658 6 -2.47397907 1.47402394 -0.38976686 1 -2.59102356 3.03793863 0.95279065 1 -2.59085622 2.25416761 -2.29419686 1 -4.12198933 0.26347296 -0.09275125 1 -0.19913351 -3.86496084 -6.40376230 5 0.64451648 -2.12123761 -5.24604717 1 2.46032976 -1.00511225 -5.99855890 1 -0.99740106 -0.58393189 -4.83087859 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.123946D+01 0.315039D+01 0.105086D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.123946D+01 0.315039D+01 0.105086D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.916268D+02 0.135777D+02 0.151072D+02 aniso 0.189011D+02 0.280085D+01 0.311637D+01 xx 0.862517D+02 0.127812D+02 0.142210D+02 yx -0.403563D+01 -0.598018D+00 -0.665385D+00 yy 0.875646D+02 0.129757D+02 0.144375D+02 zx -0.286832D+01 -0.425042D+00 -0.472923D+00 zy 0.522907D+01 0.774868D+00 0.862157D+00 zz 0.101064D+03 0.149761D+02 0.166632D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C6H15B1\ESSELMAN\23-May -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C6H15B Markovnikov TS\\0,1\C,0.,0.,0.\C,0.,0.,1.52273367 7\C,1.1051074203,0.,2.3381741546\H,2.0969307852,-0.1090161306,1.924122 954\H,1.0474056292,0.4027015632,3.3383798824\H,-0.9413942071,0.3104908 542,1.9659148257\C,0.0609997578,1.4936593223,-0.4043545127\H,0.0225675 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ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 49 minutes 38.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 7.4 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 10:47:01 2025.