Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41743/Gau-31181.inp -scrdir=/home/scan-user-1/run/41743/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 31182. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 19-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5354005.cx1/rwf ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- PL1208 chair Transition State DFT OPTIMISATION ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 H 6 B8 4 A7 1 D6 0 C 6 B9 4 A8 1 D7 0 H 10 B10 6 A9 4 D8 0 C 10 B11 6 A10 4 D9 0 H 12 B12 10 A11 6 D10 0 C 12 B13 10 A12 6 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07424 B2 1.07597 B3 1.38928 B4 1.07587 B5 1.38931 B6 1.07424 B7 1.07593 B8 2.45735 B9 2.02053 B10 1.07423 B11 1.38932 B12 1.07586 B13 1.38929 B14 1.07425 B15 1.07596 A1 113.82203 A2 118.86997 A3 118.19112 A4 120.50409 A5 118.86794 A6 119.0105 A7 127.32029 A8 101.84825 A9 96.42929 A10 101.85329 A11 118.19255 A12 120.49788 A13 118.87385 A14 119.01179 D1 -148.08605 D2 164.50287 D3 -35.81064 D4 35.79905 D5 -177.78792 D6 -67.32507 D7 -68.46432 D8 -66.35595 D9 54.97986 D10 91.23125 D11 -68.46429 D12 -35.81285 D13 177.76339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3925 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4573 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.3925 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.4573 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(6,9) 2.4574 calculate D2E/DX2 analytically ! ! R14 R(6,10) 2.0205 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.3922 calculate D2E/DX2 analytically ! ! R16 R(7,10) 2.3923 calculate D2E/DX2 analytically ! ! R17 R(8,10) 2.4574 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.822 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.87 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 122.6632 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 82.2606 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.0129 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 85.537 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 87.0738 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 101.8483 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 90.5012 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 127.3233 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 43.5853 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 118.1911 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 120.5041 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.1877 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 118.8679 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 119.0105 calculate D2E/DX2 analytically ! ! A17 A(4,6,9) 127.3203 calculate D2E/DX2 analytically ! ! A18 A(4,6,10) 101.8483 calculate D2E/DX2 analytically ! ! A19 A(4,6,11) 90.4924 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8194 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 82.2663 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 122.6631 calculate D2E/DX2 analytically ! ! A23 A(8,6,9) 87.0833 calculate D2E/DX2 analytically ! ! A24 A(8,6,11) 85.5595 calculate D2E/DX2 analytically ! ! A25 A(9,6,11) 43.585 calculate D2E/DX2 analytically ! ! A26 A(6,10,12) 101.8533 calculate D2E/DX2 analytically ! ! A27 A(7,10,8) 43.5855 calculate D2E/DX2 analytically ! ! A28 A(7,10,9) 85.5612 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 122.6588 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 90.4981 calculate D2E/DX2 analytically ! ! A31 A(8,10,9) 87.0829 calculate D2E/DX2 analytically ! ! A32 A(8,10,11) 82.2613 calculate D2E/DX2 analytically ! ! A33 A(8,10,12) 127.3252 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 113.8159 calculate D2E/DX2 analytically ! ! A35 A(9,10,12) 119.0151 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 118.8659 calculate D2E/DX2 analytically ! ! A37 A(10,12,13) 118.1926 calculate D2E/DX2 analytically ! ! A38 A(10,12,14) 120.4979 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.1949 calculate D2E/DX2 analytically ! ! A40 A(1,14,12) 101.8512 calculate D2E/DX2 analytically ! ! A41 A(2,14,3) 43.5862 calculate D2E/DX2 analytically ! ! A42 A(2,14,12) 90.5024 calculate D2E/DX2 analytically ! ! A43 A(2,14,15) 122.6609 calculate D2E/DX2 analytically ! ! A44 A(2,14,16) 85.5392 calculate D2E/DX2 analytically ! ! A45 A(3,14,12) 127.3264 calculate D2E/DX2 analytically ! ! A46 A(3,14,15) 82.2573 calculate D2E/DX2 analytically ! ! A47 A(3,14,16) 87.0741 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 118.8738 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 119.0118 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8183 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5029 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8106 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0761 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7626 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -91.2274 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 68.4591 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) -67.0977 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) 92.5888 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) -92.3772 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) 67.3093 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,12) -54.9711 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) 35.7991 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) -177.7879 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,9) -67.3251 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,10) -68.4643 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,11) -92.5931 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -164.5138 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,8) -18.1008 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) 92.3621 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,10) 91.2228 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,11) 67.094 calculate D2E/DX2 analytically ! ! D22 D(4,6,10,12) 54.9799 calculate D2E/DX2 analytically ! ! D23 D(6,10,12,13) 91.2313 calculate D2E/DX2 analytically ! ! D24 D(6,10,12,14) -68.4643 calculate D2E/DX2 analytically ! ! D25 D(7,10,12,13) 67.1027 calculate D2E/DX2 analytically ! ! D26 D(7,10,12,14) -92.5928 calculate D2E/DX2 analytically ! ! D27 D(8,10,12,13) 92.3741 calculate D2E/DX2 analytically ! ! D28 D(8,10,12,14) -67.3214 calculate D2E/DX2 analytically ! ! D29 D(9,10,12,13) -18.097 calculate D2E/DX2 analytically ! ! D30 D(9,10,12,14) -177.7926 calculate D2E/DX2 analytically ! ! D31 D(11,10,12,13) -164.5072 calculate D2E/DX2 analytically ! ! D32 D(11,10,12,14) 35.7972 calculate D2E/DX2 analytically ! ! D33 D(10,12,14,1) 68.4579 calculate D2E/DX2 analytically ! ! D34 D(10,12,14,2) 92.5863 calculate D2E/DX2 analytically ! ! D35 D(10,12,14,3) 67.308 calculate D2E/DX2 analytically ! ! D36 D(10,12,14,15) -35.8129 calculate D2E/DX2 analytically ! ! D37 D(10,12,14,16) 177.7634 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,1) -91.2372 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,2) -67.1087 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,3) -92.387 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 164.4921 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 18.0683 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 1 0 0.000000 0.000000 1.074245 3 1 0 0.984302 0.000000 -0.434581 4 6 0 -1.032720 0.643160 -0.670779 5 1 0 -0.902091 0.860285 -1.716378 6 6 0 -2.325043 0.622888 -0.161186 7 1 0 -2.463362 0.659767 0.903476 8 1 0 -3.113206 1.098131 -0.718475 9 1 0 -3.814369 -1.320677 0.046308 10 6 0 -2.829943 -1.320363 -0.387883 11 1 0 -2.829651 -1.320193 -1.462118 12 6 0 -1.797325 -1.963649 0.283006 13 1 0 -1.928117 -2.180926 1.328549 14 6 0 -0.505022 -1.943402 -0.226559 15 1 0 -0.366574 -1.980465 -1.291204 16 1 0 0.283225 -2.418358 0.330913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074245 0.000000 3 H 1.075970 1.801501 0.000000 4 C 1.389284 2.127269 2.130216 0.000000 5 H 2.121276 3.056376 2.437534 1.075865 0.000000 6 C 2.412425 2.705569 3.378535 1.389315 2.121267 7 H 2.705497 2.555896 3.756604 2.127273 3.056373 8 H 3.378484 3.756566 4.251595 2.130187 2.437502 9 H 4.036799 4.165363 5.000269 3.479719 4.042898 10 C 3.146806 3.448152 4.036583 2.676838 3.199490 11 H 3.447843 4.022806 4.164730 2.776677 2.921407 12 C 2.677011 2.777112 3.479698 2.879198 3.574015 13 H 3.199862 2.922113 4.043174 3.574145 4.424170 14 C 2.020690 2.392478 2.457269 2.676958 3.199670 15 H 2.392452 3.106762 2.545763 2.777065 2.921885 16 H 2.457270 2.545823 2.631719 3.479654 4.043003 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075932 1.801440 0.000000 9 H 2.457354 2.546000 2.631948 0.000000 10 C 2.020529 2.392259 2.457364 1.075926 0.000000 11 H 2.392199 3.106516 2.545917 1.801393 1.074235 12 C 2.676932 2.776851 3.479799 2.130236 1.389319 13 H 3.199724 2.921766 4.043137 2.437645 2.121320 14 C 3.146839 3.447980 4.036772 3.378465 2.412356 15 H 3.448187 4.022931 4.165304 3.756535 2.705534 16 H 4.036632 4.164904 5.000265 4.251609 3.378472 11 12 13 14 15 11 H 0.000000 12 C 2.127249 0.000000 13 H 3.056378 1.075860 0.000000 14 C 2.705346 1.389286 2.121315 0.000000 15 H 2.555763 2.127316 3.056421 1.074249 0.000000 16 H 3.756451 2.130198 2.437557 1.075960 1.801458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.976951 1.206397 -0.256732 2 1 0 0.822793 1.278174 -1.317433 3 1 0 1.300366 2.126051 0.198626 4 6 0 1.412539 0.000260 0.277687 5 1 0 1.804249 0.000273 1.279710 6 6 0 0.977339 -1.206028 -0.256791 7 1 0 0.823035 -1.277723 -1.317474 8 1 0 1.301400 -2.125544 0.198294 9 1 0 -1.300520 -2.126084 -0.198139 10 6 0 -0.976829 -1.206366 0.256789 11 1 0 -0.822433 -1.277905 1.317461 12 6 0 -1.412580 -0.000287 -0.277723 13 1 0 -1.804471 -0.000422 -1.279669 14 6 0 -0.977414 1.205990 0.256731 15 1 0 -0.823253 1.277858 1.317430 16 1 0 -1.301205 2.125525 -0.198576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905835 4.0332319 2.4714561 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7531727434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554471410 A.U. after 13 cycles Convg = 0.3983D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 1.67D-02 5.02D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 9.34D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.59D-07 8.07D-05. 13 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.02D-10 1.67D-06. Inverted reduced A of dimension 193 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18064 -10.18063 -10.18062 -10.16429 Alpha occ. eigenvalues -- -10.16429 -0.80945 -0.75412 -0.69865 -0.63359 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47459 -0.45427 -0.43560 Alpha occ. eigenvalues -- -0.40536 -0.37429 -0.36274 -0.35922 -0.35147 Alpha occ. eigenvalues -- -0.33795 -0.25142 -0.19864 Alpha virt. eigenvalues -- 0.00315 0.05036 0.11107 0.11488 0.13351 Alpha virt. eigenvalues -- 0.14412 0.15286 0.15849 0.19325 0.19534 Alpha virt. eigenvalues -- 0.20366 0.20558 0.22946 0.31506 0.32008 Alpha virt. eigenvalues -- 0.36211 0.36528 0.50412 0.50717 0.51347 Alpha virt. eigenvalues -- 0.52541 0.57458 0.57527 0.60768 0.63212 Alpha virt. eigenvalues -- 0.63417 0.65707 0.67286 0.73329 0.75324 Alpha virt. eigenvalues -- 0.80033 0.81749 0.82565 0.85338 0.87112 Alpha virt. eigenvalues -- 0.87620 0.88490 0.91303 0.95033 0.95388 Alpha virt. eigenvalues -- 0.96039 0.97174 0.99106 1.07668 1.17171 Alpha virt. eigenvalues -- 1.18922 1.22735 1.23579 1.37996 1.39787 Alpha virt. eigenvalues -- 1.41904 1.54301 1.56231 1.56337 1.73331 Alpha virt. eigenvalues -- 1.74431 1.74779 1.79711 1.81799 1.90158 Alpha virt. eigenvalues -- 1.99395 2.02591 2.04829 2.07413 2.08748 Alpha virt. eigenvalues -- 2.10245 2.24487 2.27061 2.27317 2.27757 Alpha virt. eigenvalues -- 2.30197 2.30995 2.33056 2.50887 2.54264 Alpha virt. eigenvalues -- 2.60294 2.60506 2.77892 2.81348 2.86794 Alpha virt. eigenvalues -- 2.89751 4.17398 4.27045 4.28235 4.41847 Alpha virt. eigenvalues -- 4.42266 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088257 0.377034 0.362207 0.566705 -0.054912 -0.046228 2 H 0.377034 0.571785 -0.042443 -0.033453 0.005998 -0.009278 3 H 0.362207 -0.042443 0.574606 -0.028269 -0.007556 0.005823 4 C 0.566705 -0.033453 -0.028269 4.786308 0.379940 0.566639 5 H -0.054912 0.005998 -0.007556 0.379940 0.617834 -0.054915 6 C -0.046228 -0.009278 0.005823 0.566639 -0.054915 5.088263 7 H -0.009276 0.005324 -0.000096 -0.033457 0.005999 0.377033 8 H 0.005823 -0.000096 -0.000231 -0.028267 -0.007554 0.362210 9 H 0.000595 -0.000044 -0.000002 0.001936 -0.000045 -0.008701 10 C -0.023386 -0.000205 0.000595 -0.038311 -0.001125 0.137377 11 H -0.000205 0.000080 -0.000045 -0.006980 0.001552 -0.020636 12 C -0.038303 -0.006973 0.001936 -0.052419 -0.000374 -0.038304 13 H -0.001121 0.001549 -0.000045 -0.000373 0.000027 -0.001125 14 C 0.137292 -0.020612 -0.008697 -0.038306 -0.001121 -0.023385 15 H -0.020617 0.002257 -0.002026 -0.006977 0.001550 -0.000205 16 H -0.008696 -0.002026 -0.000773 0.001936 -0.000045 0.000595 7 8 9 10 11 12 1 C -0.009276 0.005823 0.000595 -0.023386 -0.000205 -0.038303 2 H 0.005324 -0.000096 -0.000044 -0.000205 0.000080 -0.006973 3 H -0.000096 -0.000231 -0.000002 0.000595 -0.000045 0.001936 4 C -0.033457 -0.028267 0.001936 -0.038311 -0.006980 -0.052419 5 H 0.005999 -0.007554 -0.000045 -0.001125 0.001552 -0.000374 6 C 0.377033 0.362210 -0.008701 0.137377 -0.020636 -0.038304 7 H 0.571805 -0.042441 -0.002025 -0.020630 0.002259 -0.006976 8 H -0.042441 0.574596 -0.000772 -0.008700 -0.002025 0.001936 9 H -0.002025 -0.000772 0.574599 0.362209 -0.042445 -0.028266 10 C -0.020630 -0.008700 0.362209 5.088261 0.377038 0.566638 11 H 0.002259 -0.002025 -0.042445 0.377038 0.571814 -0.033459 12 C -0.006976 0.001936 -0.028266 0.566638 -0.033459 4.786306 13 H 0.001551 -0.000045 -0.007552 -0.054912 0.005998 0.379941 14 C -0.000204 0.000595 0.005824 -0.046228 -0.009277 0.566696 15 H 0.000080 -0.000044 -0.000096 -0.009279 0.005324 -0.033449 16 H -0.000044 -0.000002 -0.000231 0.005824 -0.000096 -0.028271 13 14 15 16 1 C -0.001121 0.137292 -0.020617 -0.008696 2 H 0.001549 -0.020612 0.002257 -0.002026 3 H -0.000045 -0.008697 -0.002026 -0.000773 4 C -0.000373 -0.038306 -0.006977 0.001936 5 H 0.000027 -0.001121 0.001550 -0.000045 6 C -0.001125 -0.023385 -0.000205 0.000595 7 H 0.001551 -0.000204 0.000080 -0.000044 8 H -0.000045 0.000595 -0.000044 -0.000002 9 H -0.007552 0.005824 -0.000096 -0.000231 10 C -0.054912 -0.046228 -0.009279 0.005824 11 H 0.005998 -0.009277 0.005324 -0.000096 12 C 0.379941 0.566696 -0.033449 -0.028271 13 H 0.617815 -0.054907 0.005997 -0.007555 14 C -0.054907 5.088258 0.377040 0.362205 15 H 0.005997 0.377040 0.571787 -0.042448 16 H -0.007555 0.362205 -0.042448 0.574615 Mulliken atomic charges: 1 1 C -0.335168 2 H 0.151104 3 H 0.145016 4 C -0.036651 5 H 0.114748 6 C -0.335163 7 H 0.151101 8 H 0.145017 9 H 0.145015 10 C -0.335165 11 H 0.151101 12 C -0.036659 13 H 0.114756 14 C -0.335172 15 H 0.151107 16 H 0.145012 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039048 4 C 0.078098 6 C -0.039045 10 C -0.039049 12 C 0.078097 14 C -0.039053 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.870085 2 H 0.367182 3 H 0.496894 4 C -0.409549 5 H 0.421612 6 C -0.870100 7 H 0.367104 8 H 0.496963 9 H 0.496973 10 C -0.870136 11 H 0.367086 12 C -0.409582 13 H 0.421680 14 C -0.870138 15 H 0.367209 16 H 0.496887 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006009 2 H 0.000000 3 H 0.000000 4 C 0.012063 5 H 0.000000 6 C -0.006034 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.006076 11 H 0.000000 12 C 0.012097 13 H 0.000000 14 C -0.006042 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.6202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1998 YY= -35.4635 ZZ= -36.1379 XY= -0.0014 XZ= 1.7060 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2661 YY= 2.4703 ZZ= 1.7958 XY= -0.0014 XZ= 1.7060 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0014 YYY= -0.0002 ZZZ= -0.0001 XYY= 0.0002 XXY= -0.0024 XXZ= -0.0008 XZZ= 0.0000 YZZ= 0.0014 YYZ= 0.0005 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7545 YYYY= -312.4172 ZZZZ= -90.7565 XXXY= -0.0089 XXXZ= 10.3647 YYYX= -0.0019 YYYZ= 0.0023 ZZZX= 1.5171 ZZZY= 0.0007 XXYY= -110.9322 XXZZ= -72.9809 YYZZ= -69.1480 XXYZ= 0.0005 YYXZ= 3.5251 ZZXY= -0.0006 N-N= 2.317531727434D+02 E-N=-1.005901481617D+03 KE= 2.325124838564D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.986 0.000 120.978 11.610 0.003 77.542 Calling FoFJK, ICntrl= 100147 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 0.000587173 -0.006752513 -0.003154900 2 1 0.000576434 0.000494244 0.009292769 3 1 0.008805393 0.001069507 -0.002720686 4 6 0.002279750 0.009231492 0.002791518 5 1 0.000949295 0.000929596 -0.010068144 6 6 -0.003442619 -0.005695767 -0.003401931 7 1 -0.001441462 0.001049462 0.009156715 8 1 -0.006695039 0.005215821 -0.003812282 9 1 -0.008831734 -0.001058704 0.002742435 10 6 -0.000564067 0.006764227 0.003128824 11 1 -0.000576315 -0.000508128 -0.009302975 12 6 -0.002284099 -0.009224645 -0.002812249 13 1 -0.000944755 -0.000925962 0.010070331 14 6 0.003468334 0.005664047 0.003440725 15 1 0.001437761 -0.001033578 -0.009149815 16 1 0.006675950 -0.005219100 0.003799666 ------------------------------------------------------------------- Cartesian Forces: Max 0.010070331 RMS 0.005243594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012621838 RMS 0.003462831 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01879 0.00441 0.00597 0.00601 0.00682 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01865 Eigenvalues --- 0.02005 0.02194 0.02229 0.02261 0.02426 Eigenvalues --- 0.04111 0.05683 0.06678 0.07346 0.07743 Eigenvalues --- 0.08721 0.08823 0.09133 0.09298 0.11269 Eigenvalues --- 0.11504 0.11997 0.13907 0.28116 0.28272 Eigenvalues --- 0.30293 0.31171 0.31408 0.32061 0.32936 Eigenvalues --- 0.35685 0.37413 0.37706 0.38083 0.42269 Eigenvalues --- 0.49314 0.52013 Eigenvectors required to have negative eigenvalues: R14 R4 R17 R13 R6 1 0.35929 -0.35925 0.22689 0.22689 -0.22683 R8 R7 R5 R16 R15 1 -0.22682 -0.13749 -0.13748 0.13746 0.13744 RFO step: Lambda0=2.948793831D-09 Lambda=-4.41718018D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01403398 RMS(Int)= 0.00039144 Iteration 2 RMS(Cart)= 0.00022362 RMS(Int)= 0.00021702 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00792 0.00000 0.02474 0.02475 2.05478 R2 2.03329 0.00668 0.00000 0.02393 0.02400 2.05729 R3 2.62537 0.01262 0.00000 0.02796 0.02796 2.65333 R4 3.81855 -0.00206 0.00000 -0.04148 -0.04165 3.77690 R5 4.52108 0.00096 0.00000 -0.00425 -0.00419 4.51689 R6 4.64357 0.00273 0.00000 0.01579 0.01576 4.65933 R7 4.52113 0.00096 0.00000 -0.00429 -0.00422 4.51691 R8 4.64357 0.00272 0.00000 0.01577 0.01574 4.65931 R9 2.03309 0.01010 0.00000 0.02599 0.02599 2.05908 R10 2.62542 0.01262 0.00000 0.02791 0.02791 2.65333 R11 2.03002 0.00792 0.00000 0.02474 0.02475 2.05477 R12 2.03322 0.00671 0.00000 0.02400 0.02407 2.05729 R13 4.64373 0.00272 0.00000 0.01568 0.01565 4.65937 R14 3.81825 -0.00207 0.00000 -0.04118 -0.04135 3.77690 R15 4.52060 0.00097 0.00000 -0.00381 -0.00375 4.51685 R16 4.52072 0.00097 0.00000 -0.00388 -0.00381 4.51690 R17 4.64375 0.00272 0.00000 0.01565 0.01562 4.65936 R18 2.03321 0.00671 0.00000 0.02401 0.02408 2.05728 R19 2.03001 0.00792 0.00000 0.02475 0.02476 2.05477 R20 2.62543 0.01261 0.00000 0.02790 0.02790 2.65333 R21 2.03308 0.01010 0.00000 0.02600 0.02600 2.05908 R22 2.62537 0.01261 0.00000 0.02796 0.02796 2.65333 R23 2.03004 0.00792 0.00000 0.02473 0.02474 2.05478 R24 2.03327 0.00669 0.00000 0.02395 0.02402 2.05729 A1 1.98657 -0.00099 0.00000 -0.01527 -0.01582 1.97075 A2 2.07467 -0.00018 0.00000 -0.00954 -0.00999 2.06468 A3 2.14088 0.00100 0.00000 0.01659 0.01651 2.15739 A4 1.43572 -0.00103 0.00000 0.00939 0.00951 1.44523 A5 2.07717 0.00102 0.00000 -0.00606 -0.00663 2.07054 A6 1.49290 -0.00021 0.00000 0.01856 0.01857 1.51148 A7 1.51973 -0.00122 0.00000 0.01847 0.01838 1.53811 A8 1.77759 0.00063 0.00000 0.01944 0.01948 1.79706 A9 1.57954 -0.00021 0.00000 0.01900 0.01910 1.59864 A10 2.22221 0.00190 0.00000 0.02127 0.02116 2.24337 A11 0.76071 0.00229 0.00000 0.00447 0.00425 0.76496 A12 2.06282 -0.00005 0.00000 -0.00567 -0.00596 2.05687 A13 2.10319 -0.00007 0.00000 -0.00410 -0.00466 2.09854 A14 2.06277 -0.00005 0.00000 -0.00561 -0.00590 2.05687 A15 2.07464 -0.00018 0.00000 -0.00952 -0.00996 2.06468 A16 2.07713 0.00102 0.00000 -0.00603 -0.00659 2.07054 A17 2.22216 0.00191 0.00000 0.02129 0.02118 2.24334 A18 1.77759 0.00063 0.00000 0.01942 0.01945 1.79704 A19 1.57939 -0.00021 0.00000 0.01908 0.01917 1.59856 A20 1.98652 -0.00098 0.00000 -0.01523 -0.01577 1.97075 A21 1.43582 -0.00102 0.00000 0.00934 0.00946 1.44528 A22 2.14087 0.00101 0.00000 0.01661 0.01653 2.15740 A23 1.51989 -0.00122 0.00000 0.01830 0.01821 1.53811 A24 1.49330 -0.00022 0.00000 0.01825 0.01826 1.51156 A25 0.76070 0.00229 0.00000 0.00447 0.00426 0.76496 A26 1.77768 0.00062 0.00000 0.01934 0.01937 1.79705 A27 0.76071 0.00229 0.00000 0.00446 0.00424 0.76496 A28 1.49333 -0.00022 0.00000 0.01823 0.01825 1.51157 A29 2.14080 0.00101 0.00000 0.01665 0.01657 2.15737 A30 1.57949 -0.00022 0.00000 0.01899 0.01909 1.59858 A31 1.51988 -0.00122 0.00000 0.01831 0.01823 1.53811 A32 1.43573 -0.00102 0.00000 0.00940 0.00952 1.44525 A33 2.22224 0.00190 0.00000 0.02122 0.02111 2.24335 A34 1.98646 -0.00098 0.00000 -0.01517 -0.01571 1.97075 A35 2.07720 0.00101 0.00000 -0.00610 -0.00666 2.07055 A36 2.07460 -0.00018 0.00000 -0.00948 -0.00993 2.06468 A37 2.06285 -0.00006 0.00000 -0.00568 -0.00597 2.05688 A38 2.10308 -0.00006 0.00000 -0.00399 -0.00455 2.09853 A39 2.06289 -0.00006 0.00000 -0.00572 -0.00601 2.05688 A40 1.77764 0.00062 0.00000 0.01940 0.01943 1.79707 A41 0.76072 0.00229 0.00000 0.00446 0.00424 0.76496 A42 1.57956 -0.00021 0.00000 0.01899 0.01908 1.59865 A43 2.14084 0.00100 0.00000 0.01662 0.01654 2.15738 A44 1.49294 -0.00022 0.00000 0.01853 0.01855 1.51149 A45 2.22227 0.00189 0.00000 0.02123 0.02112 2.24338 A46 1.43566 -0.00102 0.00000 0.00943 0.00955 1.44521 A47 1.51973 -0.00122 0.00000 0.01847 0.01839 1.53812 A48 2.07474 -0.00018 0.00000 -0.00961 -0.01005 2.06469 A49 2.07715 0.00102 0.00000 -0.00605 -0.00661 2.07053 A50 1.98650 -0.00098 0.00000 -0.01521 -0.01576 1.97075 D1 2.87112 0.00009 0.00000 -0.00910 -0.00888 2.86223 D2 -0.62501 -0.00047 0.00000 -0.05852 -0.05828 -0.68329 D3 0.31549 0.00068 0.00000 0.05250 0.05234 0.36782 D4 3.10254 0.00012 0.00000 0.00307 0.00294 3.10549 D5 -1.59222 -0.00063 0.00000 0.01320 0.01313 -1.57909 D6 1.19484 -0.00120 0.00000 -0.03622 -0.03626 1.15857 D7 -1.17108 0.00108 0.00000 0.02048 0.02049 -1.15058 D8 1.61598 0.00052 0.00000 -0.02895 -0.02890 1.58708 D9 -1.61229 -0.00015 0.00000 0.01174 0.01168 -1.60060 D10 1.17477 -0.00071 0.00000 -0.03768 -0.03771 1.13706 D11 -0.95943 0.00043 0.00000 0.01118 0.01142 -0.94801 D12 0.62481 0.00048 0.00000 0.05866 0.05841 0.68322 D13 -3.10298 -0.00011 0.00000 -0.00271 -0.00258 -3.10556 D14 -1.17504 0.00072 0.00000 0.03784 0.03787 -1.13717 D15 -1.19493 0.00119 0.00000 0.03627 0.03631 -1.15862 D16 -1.61605 -0.00053 0.00000 0.02900 0.02895 -1.58710 D17 -2.87131 -0.00009 0.00000 0.00923 0.00901 -2.86230 D18 -0.31592 -0.00068 0.00000 -0.05214 -0.05198 -0.36790 D19 1.61202 0.00015 0.00000 -0.01159 -0.01153 1.60049 D20 1.59214 0.00063 0.00000 -0.01317 -0.01310 1.57904 D21 1.17101 -0.00109 0.00000 -0.02043 -0.02045 1.15056 D22 0.95958 -0.00043 0.00000 -0.01123 -0.01147 0.94811 D23 1.59229 0.00063 0.00000 -0.01324 -0.01318 1.57911 D24 -1.19493 0.00120 0.00000 0.03628 0.03632 -1.15861 D25 1.17116 -0.00109 0.00000 -0.02051 -0.02053 1.15063 D26 -1.61605 -0.00052 0.00000 0.02901 0.02896 -1.58709 D27 1.61223 0.00015 0.00000 -0.01172 -0.01166 1.60057 D28 -1.17498 0.00072 0.00000 0.03780 0.03783 -1.13715 D29 -0.31585 -0.00067 0.00000 -0.05216 -0.05200 -0.36785 D30 -3.10307 -0.00011 0.00000 -0.00264 -0.00251 -3.10557 D31 -2.87119 -0.00009 0.00000 0.00915 0.00894 -2.86226 D32 0.62478 0.00048 0.00000 0.05868 0.05843 0.68321 D33 1.19482 -0.00120 0.00000 -0.03621 -0.03625 1.15856 D34 1.61594 0.00052 0.00000 -0.02892 -0.02887 1.58706 D35 1.17475 -0.00072 0.00000 -0.03768 -0.03771 1.13704 D36 -0.62505 -0.00047 0.00000 -0.05849 -0.05824 -0.68330 D37 3.10256 0.00012 0.00000 0.00307 0.00294 3.10549 D38 -1.59239 -0.00063 0.00000 0.01330 0.01323 -1.57916 D39 -1.17127 0.00109 0.00000 0.02060 0.02061 -1.15065 D40 -1.61246 -0.00015 0.00000 0.01184 0.01178 -1.60068 D41 2.87093 0.00010 0.00000 -0.00898 -0.00876 2.86217 D42 0.31535 0.00068 0.00000 0.05258 0.05242 0.36777 Item Value Threshold Converged? Maximum Force 0.012622 0.000450 NO RMS Force 0.003463 0.000300 NO Maximum Displacement 0.043676 0.001800 NO RMS Displacement 0.013930 0.001200 NO Predicted change in Energy=-2.356159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008399 -0.013174 -0.004100 2 1 0 0.016861 0.001483 1.083108 3 1 0 1.007414 0.009553 -0.436139 4 6 0 -1.028426 0.659112 -0.670783 5 1 0 -0.897944 0.871580 -1.731492 6 6 0 -2.338227 0.615569 -0.166826 7 1 0 -2.478234 0.669948 0.910090 8 1 0 -3.128104 1.117667 -0.722876 9 1 0 -3.837431 -1.330074 0.048165 10 6 0 -2.838379 -1.307287 -0.383777 11 1 0 -2.846743 -1.321882 -1.470985 12 6 0 -1.801585 -1.979581 0.282950 13 1 0 -1.932128 -2.192104 1.343640 14 6 0 -0.491765 -1.936040 -0.220951 15 1 0 -0.351699 -1.990484 -1.297858 16 1 0 0.298096 -2.438088 0.335169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087341 0.000000 3 H 1.088671 1.813663 0.000000 4 C 1.404080 2.145049 2.149797 0.000000 5 H 2.141992 3.084787 2.459963 1.089620 0.000000 6 C 2.434842 2.736033 3.410733 1.404083 2.141994 7 H 2.736009 2.588877 3.794496 2.145046 3.084790 8 H 3.410732 3.794503 4.290996 2.149799 2.459976 9 H 4.065386 4.207103 5.049918 3.516284 4.081059 10 C 3.150084 3.466559 4.065333 2.687941 3.213889 11 H 3.466454 4.058931 4.206918 2.805519 2.945667 12 C 2.687972 2.805640 3.516279 2.910340 3.606059 13 H 3.213998 2.945889 4.081154 3.606107 4.462301 14 C 1.998650 2.390244 2.465599 2.687967 3.213945 15 H 2.390237 3.126143 2.567079 2.805627 2.945815 16 H 2.465611 2.567102 2.662517 3.516283 4.081115 6 7 8 9 10 6 C 0.000000 7 H 1.087339 0.000000 8 H 1.088669 1.813660 0.000000 9 H 2.465635 2.567181 2.662533 0.000000 10 C 1.998648 2.390241 2.465630 1.088668 0.000000 11 H 2.390216 3.126132 2.567144 1.813655 1.087338 12 C 2.687951 2.805559 3.516288 2.149802 1.404082 13 H 3.213946 2.945766 4.081107 2.459986 2.141999 14 C 3.150089 3.466481 4.065383 3.410733 2.434839 15 H 3.466560 4.058951 4.207093 3.794501 2.736033 16 H 4.065344 4.206951 5.049921 4.290997 3.410729 11 12 13 14 15 11 H 0.000000 12 C 2.145044 0.000000 13 H 3.084789 1.089619 0.000000 14 C 2.736001 1.404080 2.141999 0.000000 15 H 2.588870 2.145051 3.084788 1.087341 0.000000 16 H 3.794486 2.149795 2.459964 1.088670 1.813659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.966051 1.217462 -0.255544 2 1 0 0.820548 1.294509 -1.330347 3 1 0 1.317204 2.145543 0.192298 4 6 0 1.430332 0.000049 0.267706 5 1 0 1.825135 0.000043 1.283286 6 6 0 0.966139 -1.217380 -0.255592 7 1 0 0.820586 -1.294368 -1.330391 8 1 0 1.317414 -2.145453 0.192165 9 1 0 -1.317237 -2.145563 -0.192149 10 6 0 -0.966033 -1.217456 0.255589 11 1 0 -0.820444 -1.294425 1.330384 12 6 0 -1.430335 -0.000068 -0.267705 13 1 0 -1.825205 -0.000108 -1.283258 14 6 0 -0.966148 1.217383 0.255539 15 1 0 -0.820642 1.294445 1.330342 16 1 0 -1.317390 2.145433 -0.192294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166403 4.0178531 2.4438498 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1899190280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556885572 A.U. after 11 cycles Convg = 0.6063D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131903 -0.001571476 -0.000610516 2 1 0.000092781 0.000198449 0.000472350 3 1 0.000495690 0.000194684 -0.000136493 4 6 0.000477120 0.002002503 0.000838343 5 1 -0.000042988 -0.000313065 -0.000592919 6 6 -0.000586269 -0.001448815 -0.000641281 7 1 -0.000042023 0.000236007 0.000463849 8 1 -0.000312682 0.000409181 -0.000194287 9 1 -0.000497394 -0.000192656 0.000139083 10 6 0.000135371 0.001570712 0.000609379 11 1 -0.000093799 -0.000200329 -0.000473836 12 6 -0.000479822 -0.002004048 -0.000839814 13 1 0.000043108 0.000315196 0.000593649 14 6 0.000589986 0.001448483 0.000641989 15 1 0.000041370 -0.000233990 -0.000462668 16 1 0.000311452 -0.000410835 0.000193173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002004048 RMS 0.000714812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000815729 RMS 0.000226774 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01879 0.00468 0.00597 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01963 Eigenvalues --- 0.02003 0.02193 0.02229 0.02261 0.02434 Eigenvalues --- 0.04110 0.05685 0.06673 0.07340 0.07737 Eigenvalues --- 0.08714 0.08819 0.09131 0.09294 0.11263 Eigenvalues --- 0.11483 0.11976 0.13898 0.28114 0.28270 Eigenvalues --- 0.30290 0.30964 0.31403 0.32056 0.32931 Eigenvalues --- 0.35664 0.37407 0.37706 0.38024 0.42264 Eigenvalues --- 0.49313 0.51676 Eigenvectors required to have negative eigenvalues: R14 R4 R17 R13 R6 1 -0.36177 0.36169 -0.22710 -0.22710 0.22704 R8 R7 R5 R16 R15 1 0.22704 0.13777 0.13775 -0.13775 -0.13773 RFO step: Lambda0=1.013163511D-12 Lambda=-1.63805660D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00520731 RMS(Int)= 0.00008315 Iteration 2 RMS(Cart)= 0.00005327 RMS(Int)= 0.00005512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05478 0.00042 0.00000 0.00225 0.00224 2.05701 R2 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R3 2.65333 0.00082 0.00000 0.00529 0.00529 2.65862 R4 3.77690 -0.00031 0.00000 -0.04745 -0.04746 3.72944 R5 4.51689 0.00002 0.00000 -0.02472 -0.02471 4.49218 R6 4.65933 0.00011 0.00000 -0.03010 -0.03009 4.62924 R7 4.51691 0.00002 0.00000 -0.02473 -0.02472 4.49219 R8 4.65931 0.00011 0.00000 -0.03007 -0.03007 4.62923 R9 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R10 2.65333 0.00081 0.00000 0.00528 0.00528 2.65862 R11 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R12 2.05729 0.00040 0.00000 0.00223 0.00223 2.05951 R13 4.65937 0.00011 0.00000 -0.03012 -0.03012 4.62925 R14 3.77690 -0.00031 0.00000 -0.04744 -0.04745 3.72945 R15 4.51685 0.00002 0.00000 -0.02467 -0.02466 4.49219 R16 4.51690 0.00002 0.00000 -0.02472 -0.02471 4.49219 R17 4.65936 0.00011 0.00000 -0.03012 -0.03012 4.62925 R18 2.05728 0.00040 0.00000 0.00223 0.00223 2.05951 R19 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R20 2.65333 0.00081 0.00000 0.00529 0.00529 2.65862 R21 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R22 2.65333 0.00082 0.00000 0.00529 0.00529 2.65862 R23 2.05478 0.00042 0.00000 0.00225 0.00224 2.05701 R24 2.05729 0.00040 0.00000 0.00223 0.00222 2.05951 A1 1.97075 -0.00008 0.00000 -0.00600 -0.00613 1.96462 A2 2.06468 -0.00007 0.00000 -0.00479 -0.00493 2.05975 A3 2.15739 0.00013 0.00000 0.01177 0.01176 2.16915 A4 1.44523 0.00000 0.00000 0.00576 0.00576 1.45099 A5 2.07054 0.00002 0.00000 -0.00545 -0.00555 2.06498 A6 1.51148 0.00004 0.00000 0.00328 0.00328 1.51475 A7 1.53811 0.00002 0.00000 0.00580 0.00579 1.54390 A8 1.79706 0.00009 0.00000 0.00978 0.00980 1.80686 A9 1.59864 0.00006 0.00000 0.00980 0.00984 1.60848 A10 2.24337 0.00016 0.00000 0.01261 0.01263 2.25601 A11 0.76496 0.00013 0.00000 0.00413 0.00411 0.76907 A12 2.05687 -0.00005 0.00000 -0.00300 -0.00311 2.05376 A13 2.09854 0.00002 0.00000 -0.00406 -0.00423 2.09431 A14 2.05687 -0.00005 0.00000 -0.00300 -0.00311 2.05376 A15 2.06468 -0.00007 0.00000 -0.00478 -0.00493 2.05975 A16 2.07054 0.00002 0.00000 -0.00545 -0.00555 2.06499 A17 2.24334 0.00016 0.00000 0.01264 0.01266 2.25600 A18 1.79704 0.00009 0.00000 0.00980 0.00982 1.80686 A19 1.59856 0.00006 0.00000 0.00986 0.00990 1.60846 A20 1.97075 -0.00008 0.00000 -0.00600 -0.00613 1.96462 A21 1.44528 0.00000 0.00000 0.00572 0.00572 1.45100 A22 2.15740 0.00013 0.00000 0.01176 0.01175 2.16915 A23 1.53811 0.00001 0.00000 0.00579 0.00579 1.54389 A24 1.51156 0.00004 0.00000 0.00321 0.00321 1.51477 A25 0.76496 0.00013 0.00000 0.00413 0.00411 0.76907 A26 1.79705 0.00009 0.00000 0.00979 0.00981 1.80686 A27 0.76496 0.00013 0.00000 0.00413 0.00411 0.76907 A28 1.51157 0.00004 0.00000 0.00320 0.00320 1.51477 A29 2.15737 0.00013 0.00000 0.01179 0.01178 2.16915 A30 1.59858 0.00006 0.00000 0.00984 0.00988 1.60846 A31 1.53811 0.00001 0.00000 0.00579 0.00579 1.54390 A32 1.44525 0.00000 0.00000 0.00575 0.00575 1.45100 A33 2.24335 0.00016 0.00000 0.01262 0.01265 2.25600 A34 1.97075 -0.00008 0.00000 -0.00599 -0.00613 1.96462 A35 2.07055 0.00002 0.00000 -0.00546 -0.00556 2.06499 A36 2.06468 -0.00007 0.00000 -0.00478 -0.00493 2.05975 A37 2.05688 -0.00005 0.00000 -0.00301 -0.00311 2.05376 A38 2.09853 0.00002 0.00000 -0.00405 -0.00423 2.09431 A39 2.05688 -0.00005 0.00000 -0.00301 -0.00312 2.05376 A40 1.79707 0.00009 0.00000 0.00978 0.00980 1.80686 A41 0.76496 0.00013 0.00000 0.00413 0.00411 0.76907 A42 1.59865 0.00006 0.00000 0.00979 0.00983 1.60848 A43 2.15738 0.00013 0.00000 0.01178 0.01177 2.16915 A44 1.51149 0.00004 0.00000 0.00326 0.00326 1.51475 A45 2.24338 0.00016 0.00000 0.01260 0.01263 2.25601 A46 1.44521 0.00000 0.00000 0.00577 0.00577 1.45099 A47 1.53812 0.00002 0.00000 0.00578 0.00578 1.54390 A48 2.06469 -0.00007 0.00000 -0.00479 -0.00493 2.05975 A49 2.07053 0.00002 0.00000 -0.00545 -0.00555 2.06498 A50 1.97075 -0.00008 0.00000 -0.00599 -0.00613 1.96462 D1 2.86223 -0.00003 0.00000 -0.00526 -0.00522 2.85701 D2 -0.68329 -0.00025 0.00000 -0.03325 -0.03320 -0.71649 D3 0.36782 0.00022 0.00000 0.02316 0.02312 0.39094 D4 3.10549 -0.00001 0.00000 -0.00484 -0.00486 3.10063 D5 -1.57909 0.00004 0.00000 0.01049 0.01049 -1.56860 D6 1.15857 -0.00018 0.00000 -0.01751 -0.01748 1.14109 D7 -1.15058 0.00014 0.00000 0.01408 0.01410 -1.13648 D8 1.58708 -0.00008 0.00000 -0.01392 -0.01387 1.57321 D9 -1.60060 0.00003 0.00000 0.00828 0.00825 -1.59235 D10 1.13706 -0.00019 0.00000 -0.01971 -0.01972 1.11733 D11 -0.94801 0.00010 0.00000 0.00420 0.00422 -0.94379 D12 0.68322 0.00025 0.00000 0.03330 0.03325 0.71647 D13 -3.10556 0.00001 0.00000 0.00490 0.00492 -3.10064 D14 -1.13717 0.00019 0.00000 0.01980 0.01981 -1.11736 D15 -1.15862 0.00018 0.00000 0.01754 0.01752 -1.14110 D16 -1.58710 0.00008 0.00000 0.01394 0.01389 -1.57321 D17 -2.86230 0.00003 0.00000 0.00531 0.00527 -2.85703 D18 -0.36790 -0.00022 0.00000 -0.02309 -0.02305 -0.39095 D19 1.60049 -0.00003 0.00000 -0.00820 -0.00816 1.59233 D20 1.57904 -0.00004 0.00000 -0.01045 -0.01046 1.56859 D21 1.15056 -0.00014 0.00000 -0.01406 -0.01408 1.13648 D22 0.94811 -0.00010 0.00000 -0.00428 -0.00430 0.94381 D23 1.57911 -0.00004 0.00000 -0.01051 -0.01051 1.56860 D24 -1.15861 0.00018 0.00000 0.01753 0.01751 -1.14110 D25 1.15063 -0.00014 0.00000 -0.01412 -0.01414 1.13649 D26 -1.58709 0.00008 0.00000 0.01393 0.01388 -1.57321 D27 1.60057 -0.00003 0.00000 -0.00826 -0.00823 1.59234 D28 -1.13715 0.00019 0.00000 0.01978 0.01980 -1.11735 D29 -0.36785 -0.00022 0.00000 -0.02313 -0.02309 -0.39094 D30 -3.10557 0.00001 0.00000 0.00491 0.00493 -3.10064 D31 -2.86226 0.00003 0.00000 0.00527 0.00524 -2.85702 D32 0.68321 0.00025 0.00000 0.03332 0.03326 0.71647 D33 1.15856 -0.00018 0.00000 -0.01750 -0.01747 1.14109 D34 1.58706 -0.00008 0.00000 -0.01391 -0.01386 1.57320 D35 1.13704 -0.00019 0.00000 -0.01970 -0.01971 1.11733 D36 -0.68330 -0.00025 0.00000 -0.03325 -0.03319 -0.71649 D37 3.10549 -0.00001 0.00000 -0.00484 -0.00486 3.10063 D38 -1.57916 0.00004 0.00000 0.01055 0.01055 -1.56861 D39 -1.15065 0.00014 0.00000 0.01414 0.01416 -1.13649 D40 -1.60068 0.00003 0.00000 0.00835 0.00831 -1.59237 D41 2.86217 -0.00002 0.00000 -0.00520 -0.00517 2.85700 D42 0.36777 0.00022 0.00000 0.02320 0.02316 0.39093 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.023347 0.001800 NO RMS Displacement 0.005205 0.001200 NO Predicted change in Energy=-8.399280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006139 -0.025529 -0.005114 2 1 0 0.020421 -0.001878 1.083061 3 1 0 1.006188 0.005074 -0.437237 4 6 0 -1.028288 0.660438 -0.667475 5 1 0 -0.898961 0.867970 -1.730316 6 6 0 -2.342297 0.603707 -0.168006 7 1 0 -2.482989 0.668868 0.909420 8 1 0 -3.129123 1.113090 -0.724063 9 1 0 -3.836181 -1.325558 0.049375 10 6 0 -2.836125 -1.294947 -0.382730 11 1 0 -2.850390 -1.318587 -1.470905 12 6 0 -1.801704 -1.980911 0.279640 13 1 0 -1.931043 -2.188451 1.342478 14 6 0 -0.487689 -1.924179 -0.219815 15 1 0 -0.346984 -1.989355 -1.297238 16 1 0 0.299131 -2.433553 0.336258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088525 0.000000 3 H 1.089846 1.811930 0.000000 4 C 1.406880 2.145420 2.149791 0.000000 5 H 2.143331 3.084961 2.458909 1.090608 0.000000 6 C 2.436724 2.741229 3.412213 1.406879 2.143331 7 H 2.741226 2.597521 3.798481 2.145419 3.084962 8 H 3.412215 3.798484 4.290777 2.149792 2.458912 9 H 4.056658 4.206426 5.045385 3.513164 4.075062 10 C 3.135679 3.461275 4.056648 2.678224 3.201062 11 H 3.461257 4.061775 4.206393 2.807508 2.942176 12 C 2.678228 2.807525 3.513162 2.910658 3.601526 13 H 3.201080 2.942212 4.075078 3.601534 4.455218 14 C 1.973534 2.377163 2.449685 2.678226 3.201071 15 H 2.377162 3.122640 2.558989 2.807523 2.942200 16 H 2.449686 2.558992 2.654266 3.513162 4.075071 6 7 8 9 10 6 C 0.000000 7 H 1.088525 0.000000 8 H 1.089847 1.811929 0.000000 9 H 2.449695 2.559012 2.654269 0.000000 10 C 1.973539 2.377167 2.449693 1.089846 0.000000 11 H 2.377166 3.122644 2.559008 1.811929 1.088525 12 C 2.678223 2.807508 3.513162 2.149792 1.406879 13 H 3.201069 2.942186 4.075066 2.458913 2.143331 14 C 3.135676 3.461255 4.056655 3.412215 2.436725 15 H 3.461273 4.061774 4.206423 3.798485 2.741231 16 H 4.056646 4.206391 5.045383 4.290777 3.412213 11 12 13 14 15 11 H 0.000000 12 C 2.145419 0.000000 13 H 3.084961 1.090608 0.000000 14 C 2.741227 1.406880 2.143332 0.000000 15 H 2.597524 2.145420 3.084961 1.088525 0.000000 16 H 3.798483 2.149791 2.458908 1.089846 1.811929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.953435 1.218344 -0.254400 2 1 0 0.815885 1.298752 -1.331201 3 1 0 1.313272 2.145359 0.191609 4 6 0 1.431634 -0.000031 0.261545 5 1 0 1.823656 -0.000044 1.279260 6 6 0 0.953384 -1.218380 -0.254412 7 1 0 0.815818 -1.298768 -1.331212 8 1 0 1.313189 -2.145417 0.191580 9 1 0 -1.313279 -2.145364 -0.191580 10 6 0 -0.953434 -1.218343 0.254411 11 1 0 -0.815870 -1.298737 1.331211 12 6 0 -1.431634 0.000027 -0.261544 13 1 0 -1.823667 0.000030 -1.279255 14 6 0 -0.953384 1.218382 0.254400 15 1 0 -0.815829 1.298787 1.331201 16 1 0 -1.313184 2.145412 -0.191609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152687 4.0592910 2.4558569 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5234370390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980281 A.U. after 9 cycles Convg = 0.9549D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118993 -0.000261069 -0.000033436 2 1 0.000012740 0.000009792 -0.000024772 3 1 -0.000026401 -0.000003217 0.000017886 4 6 0.000069554 0.000252746 -0.000028041 5 1 -0.000022281 -0.000069302 0.000052696 6 6 -0.000227707 -0.000166984 -0.000057800 7 1 -0.000002889 0.000013976 -0.000025785 8 1 0.000019013 -0.000015834 0.000020975 9 1 0.000026874 0.000003561 -0.000017645 10 6 -0.000119510 0.000260281 0.000033300 11 1 -0.000012692 -0.000009721 0.000024837 12 6 -0.000069587 -0.000253320 0.000028078 13 1 0.000022259 0.000069723 -0.000052629 14 6 0.000227677 0.000167956 0.000057417 15 1 0.000002787 -0.000013876 0.000025925 16 1 -0.000018831 0.000015288 -0.000021004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261069 RMS 0.000101667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163636 RMS 0.000035998 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01878 0.00403 0.00597 0.00601 0.00684 Eigenvalues --- 0.01412 0.01467 0.01657 0.01741 0.01950 Eigenvalues --- 0.02002 0.02192 0.02228 0.02260 0.02433 Eigenvalues --- 0.04109 0.05683 0.06668 0.07334 0.07729 Eigenvalues --- 0.08705 0.08813 0.09125 0.09289 0.11254 Eigenvalues --- 0.11454 0.11946 0.13884 0.28110 0.28266 Eigenvalues --- 0.30287 0.30966 0.31397 0.32050 0.32926 Eigenvalues --- 0.35656 0.37398 0.37706 0.38021 0.42260 Eigenvalues --- 0.49312 0.51590 Eigenvectors required to have negative eigenvalues: R14 R4 R17 R13 R6 1 -0.36238 0.36234 -0.22697 -0.22697 0.22694 R8 R7 R5 R16 R15 1 0.22693 0.13813 0.13811 -0.13809 -0.13807 RFO step: Lambda0=3.159391151D-12 Lambda=-5.67121224D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139649 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R2 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R3 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R4 3.72944 -0.00004 0.00000 -0.01139 -0.01139 3.71805 R5 4.49218 -0.00002 0.00000 -0.00680 -0.00680 4.48538 R6 4.62924 -0.00003 0.00000 -0.00847 -0.00847 4.62076 R7 4.49219 -0.00002 0.00000 -0.00680 -0.00680 4.48538 R8 4.62923 -0.00003 0.00000 -0.00847 -0.00847 4.62076 R9 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R10 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R11 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R12 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R13 4.62925 -0.00003 0.00000 -0.00849 -0.00849 4.62076 R14 3.72945 -0.00004 0.00000 -0.01140 -0.01140 3.71805 R15 4.49219 -0.00002 0.00000 -0.00681 -0.00681 4.48538 R16 4.49219 -0.00002 0.00000 -0.00681 -0.00681 4.48538 R17 4.62925 -0.00003 0.00000 -0.00849 -0.00849 4.62076 R18 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R19 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R20 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R21 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R22 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R23 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R24 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 A1 1.96462 -0.00002 0.00000 -0.00122 -0.00122 1.96340 A2 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A3 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A4 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A5 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A6 1.51475 0.00000 0.00000 0.00016 0.00016 1.51492 A7 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A8 1.80686 0.00000 0.00000 0.00191 0.00191 1.80878 A9 1.60848 0.00001 0.00000 0.00196 0.00196 1.61044 A10 2.25601 0.00000 0.00000 0.00268 0.00268 2.25869 A11 0.76907 0.00000 0.00000 0.00108 0.00108 0.77015 A12 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A13 2.09431 0.00004 0.00000 -0.00076 -0.00077 2.09354 A14 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A15 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A16 2.06499 0.00001 0.00000 -0.00107 -0.00108 2.06391 A17 2.25600 0.00000 0.00000 0.00269 0.00269 2.25869 A18 1.80686 0.00000 0.00000 0.00192 0.00192 1.80878 A19 1.60846 0.00001 0.00000 0.00198 0.00198 1.61044 A20 1.96462 -0.00002 0.00000 -0.00122 -0.00122 1.96340 A21 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A22 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A23 1.54389 0.00001 0.00000 0.00085 0.00085 1.54475 A24 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A25 0.76907 0.00000 0.00000 0.00108 0.00108 0.77015 A26 1.80686 0.00000 0.00000 0.00192 0.00192 1.80878 A27 0.76907 0.00000 0.00000 0.00108 0.00108 0.77015 A28 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A29 2.16915 0.00001 0.00000 0.00246 0.00246 2.17160 A30 1.60846 0.00001 0.00000 0.00198 0.00198 1.61044 A31 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A32 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A33 2.25600 0.00000 0.00000 0.00269 0.00269 2.25869 A34 1.96462 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A35 2.06499 0.00001 0.00000 -0.00107 -0.00108 2.06391 A36 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A37 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A38 2.09431 0.00004 0.00000 -0.00076 -0.00077 2.09354 A39 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A40 1.80686 0.00000 0.00000 0.00191 0.00191 1.80878 A41 0.76907 0.00000 0.00000 0.00108 0.00108 0.77015 A42 1.60848 0.00001 0.00000 0.00196 0.00196 1.61044 A43 2.16915 0.00001 0.00000 0.00246 0.00246 2.17160 A44 1.51475 0.00000 0.00000 0.00016 0.00016 1.51492 A45 2.25601 0.00000 0.00000 0.00268 0.00268 2.25869 A46 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A47 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A48 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A49 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A50 1.96462 -0.00002 0.00000 -0.00122 -0.00122 1.96340 D1 2.85701 0.00000 0.00000 -0.00138 -0.00138 2.85563 D2 -0.71649 -0.00003 0.00000 -0.00662 -0.00662 -0.72311 D3 0.39094 0.00003 0.00000 0.00390 0.00390 0.39484 D4 3.10063 0.00000 0.00000 -0.00134 -0.00134 3.09928 D5 -1.56860 0.00001 0.00000 0.00179 0.00179 -1.56681 D6 1.14109 -0.00001 0.00000 -0.00346 -0.00345 1.13764 D7 -1.13648 0.00002 0.00000 0.00267 0.00268 -1.13380 D8 1.57321 -0.00001 0.00000 -0.00257 -0.00257 1.57064 D9 -1.59235 0.00000 0.00000 0.00122 0.00122 -1.59114 D10 1.11733 -0.00003 0.00000 -0.00403 -0.00403 1.11331 D11 -0.94379 0.00004 0.00000 0.00093 0.00093 -0.94285 D12 0.71647 0.00003 0.00000 0.00664 0.00664 0.72311 D13 -3.10064 0.00000 0.00000 0.00136 0.00136 -3.09928 D14 -1.11736 0.00003 0.00000 0.00405 0.00405 -1.11331 D15 -1.14110 0.00001 0.00000 0.00347 0.00346 -1.13764 D16 -1.57321 0.00001 0.00000 0.00257 0.00257 -1.57064 D17 -2.85703 0.00000 0.00000 0.00139 0.00139 -2.85563 D18 -0.39095 -0.00003 0.00000 -0.00389 -0.00389 -0.39484 D19 1.59233 0.00000 0.00000 -0.00119 -0.00119 1.59114 D20 1.56859 -0.00001 0.00000 -0.00178 -0.00178 1.56681 D21 1.13648 -0.00002 0.00000 -0.00267 -0.00267 1.13380 D22 0.94381 -0.00004 0.00000 -0.00096 -0.00096 0.94285 D23 1.56860 -0.00001 0.00000 -0.00179 -0.00179 1.56681 D24 -1.14110 0.00001 0.00000 0.00346 0.00346 -1.13764 D25 1.13649 -0.00002 0.00000 -0.00268 -0.00269 1.13380 D26 -1.57321 0.00001 0.00000 0.00257 0.00257 -1.57064 D27 1.59234 0.00000 0.00000 -0.00121 -0.00121 1.59114 D28 -1.11735 0.00003 0.00000 0.00405 0.00405 -1.11331 D29 -0.39094 -0.00003 0.00000 -0.00390 -0.00390 -0.39484 D30 -3.10064 0.00000 0.00000 0.00135 0.00136 -3.09928 D31 -2.85702 0.00000 0.00000 0.00138 0.00138 -2.85563 D32 0.71647 0.00003 0.00000 0.00664 0.00664 0.72311 D33 1.14109 -0.00001 0.00000 -0.00345 -0.00345 1.13764 D34 1.57320 -0.00001 0.00000 -0.00257 -0.00256 1.57064 D35 1.11733 -0.00003 0.00000 -0.00402 -0.00402 1.11331 D36 -0.71649 -0.00003 0.00000 -0.00662 -0.00662 -0.72311 D37 3.10063 0.00000 0.00000 -0.00134 -0.00134 3.09928 D38 -1.56861 0.00001 0.00000 0.00180 0.00180 -1.56681 D39 -1.13649 0.00002 0.00000 0.00269 0.00269 -1.13381 D40 -1.59237 0.00000 0.00000 0.00123 0.00123 -1.59114 D41 2.85700 0.00000 0.00000 -0.00137 -0.00137 2.85563 D42 0.39093 0.00003 0.00000 0.00391 0.00391 0.39484 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005625 0.001800 NO RMS Displacement 0.001396 0.001200 NO Predicted change in Energy=-2.835550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005627 -0.028505 -0.005320 2 1 0 0.021256 -0.003145 1.082859 3 1 0 1.005624 0.003380 -0.437564 4 6 0 -1.028399 0.660195 -0.666774 5 1 0 -0.899260 0.866983 -1.729713 6 6 0 -2.343314 0.600865 -0.168259 7 1 0 -2.484322 0.668194 0.909055 8 1 0 -3.129437 1.111318 -0.724400 9 1 0 -3.835611 -1.323855 0.049730 10 6 0 -2.835614 -1.291970 -0.382513 11 1 0 -2.851242 -1.317330 -1.470693 12 6 0 -1.801588 -1.980670 0.278941 13 1 0 -1.930727 -2.187457 1.341879 14 6 0 -0.486673 -1.921341 -0.219574 15 1 0 -0.345665 -1.988669 -1.296888 16 1 0 0.299450 -2.431794 0.336567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088587 0.000000 3 H 1.089882 1.811273 0.000000 4 C 1.407494 2.145463 2.149696 0.000000 5 H 2.143420 3.084645 2.458463 1.090539 0.000000 6 C 2.437249 2.742502 3.412462 1.407494 2.143420 7 H 2.742502 2.599774 3.799353 2.145463 3.084645 8 H 3.412463 3.799352 4.290516 2.149696 2.458463 9 H 4.054142 4.205597 5.043467 3.511448 4.072878 10 C 3.132295 3.459782 4.054142 2.675403 3.197732 11 H 3.459782 4.061891 4.205597 2.807072 2.940842 12 C 2.675402 2.807071 3.511448 2.909702 3.599724 13 H 3.197732 2.940842 4.072878 3.599724 4.452887 14 C 1.967508 2.373563 2.445203 2.675403 3.197733 15 H 2.373562 3.120919 2.555910 2.807072 2.940842 16 H 2.445202 2.555910 2.651043 3.511448 4.072879 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089883 1.811273 0.000000 9 H 2.445202 2.555910 2.651042 0.000000 10 C 1.967508 2.373562 2.445202 1.089883 0.000000 11 H 2.373563 3.120919 2.555911 1.811273 1.088587 12 C 2.675402 2.807071 3.511448 2.149696 1.407494 13 H 3.197732 2.940841 4.072878 2.458463 2.143420 14 C 3.132295 3.459782 4.054142 3.412462 2.437249 15 H 3.459782 4.061891 4.205597 3.799352 2.742502 16 H 4.054142 4.205597 5.043467 4.290516 3.412462 11 12 13 14 15 11 H 0.000000 12 C 2.145463 0.000000 13 H 3.084645 1.090539 0.000000 14 C 2.742502 1.407494 2.143420 0.000000 15 H 2.599773 2.145464 3.084645 1.088587 0.000000 16 H 3.799352 2.149696 2.458463 1.089882 1.811273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.950340 1.218627 -0.254202 2 1 0 0.814232 1.299889 -1.331185 3 1 0 1.311604 2.145262 0.191534 4 6 0 1.431399 0.000004 0.260172 5 1 0 1.823189 0.000005 1.277903 6 6 0 0.950347 -1.218622 -0.254202 7 1 0 0.814239 -1.299885 -1.331185 8 1 0 1.311616 -2.145254 0.191534 9 1 0 -1.311604 -2.145262 -0.191534 10 6 0 -0.950340 -1.218627 0.254202 11 1 0 -0.814232 -1.299889 1.331186 12 6 0 -1.431399 -0.000004 -0.260172 13 1 0 -1.823188 -0.000005 -1.277903 14 6 0 -0.950348 1.218622 0.254202 15 1 0 -0.814239 1.299885 1.331185 16 1 0 -1.311616 2.145254 -0.191534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148386 4.0709647 2.4592898 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6289912738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (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) 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. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 8 cycles Convg = 0.6917D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027703 -0.000006126 0.000013408 2 1 0.000001233 0.000003542 -0.000004360 3 1 -0.000005264 0.000000147 -0.000000504 4 6 0.000004491 0.000005967 -0.000038705 5 1 -0.000001371 -0.000002880 0.000008694 6 6 -0.000028861 0.000008831 0.000009431 7 1 0.000001305 0.000003570 -0.000004307 8 1 0.000004698 -0.000002484 0.000000219 9 1 0.000005300 -0.000000159 0.000000504 10 6 -0.000027962 0.000006318 -0.000013498 11 1 -0.000001204 -0.000003540 0.000004376 12 6 -0.000004228 -0.000006217 0.000038766 13 1 0.000001340 0.000002883 -0.000008643 14 6 0.000028829 -0.000008723 -0.000009532 15 1 -0.000001316 -0.000003596 0.000004348 16 1 -0.000004692 0.000002466 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038766 RMS 0.000012513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027066 RMS 0.000005407 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01878 0.00414 0.00597 0.00601 0.00684 Eigenvalues --- 0.01412 0.01467 0.01657 0.01741 0.01950 Eigenvalues --- 0.02002 0.02191 0.02228 0.02260 0.02431 Eigenvalues --- 0.04109 0.05680 0.06667 0.07332 0.07728 Eigenvalues --- 0.08702 0.08811 0.09123 0.09287 0.11252 Eigenvalues --- 0.11447 0.11939 0.13881 0.28108 0.28265 Eigenvalues --- 0.30287 0.30961 0.31395 0.32049 0.32925 Eigenvalues --- 0.35653 0.37396 0.37705 0.38017 0.42259 Eigenvalues --- 0.49312 0.51605 Eigenvectors required to have negative eigenvalues: R14 R4 R17 R13 R6 1 -0.36250 0.36245 -0.22694 -0.22693 0.22689 R8 R7 R5 R16 R15 1 0.22689 0.13820 0.13818 -0.13817 -0.13815 RFO step: Lambda0=1.583802534D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R2 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R3 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R4 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R5 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R6 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R7 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R8 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R9 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R10 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R11 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R12 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R13 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R14 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R15 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R16 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R17 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R21 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R22 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R23 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R24 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A4 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A5 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A6 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A7 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A8 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A9 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A10 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A11 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A13 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A14 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A15 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A16 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A17 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A18 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A22 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A23 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A24 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A25 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A29 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A30 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A31 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A32 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A33 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A36 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A37 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A38 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A39 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A43 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A44 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A45 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A46 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A47 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A48 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A49 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D2 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D3 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D4 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D5 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D6 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D7 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D8 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D9 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D10 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D11 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D12 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D13 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D14 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D15 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D16 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D17 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85560 D18 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D19 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D20 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D21 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94286 D23 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D24 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D25 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D26 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D27 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D28 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D29 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D30 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D31 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 D32 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D33 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D34 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D35 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D36 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D37 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D38 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D39 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D40 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D41 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 D42 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000111 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-4.897990D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,14) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3736 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4452 -DE/DX = 0.0 ! ! R7 R(2,14) 2.3736 -DE/DX = 0.0 ! ! R8 R(3,14) 2.4452 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,9) 2.4452 -DE/DX = 0.0 ! ! R14 R(6,10) 1.9675 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,10) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,10) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(10,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4944 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9644 -DE/DX = 0.0 ! ! A3 A(2,1,15) 124.4237 -DE/DX = 0.0 ! ! A4 A(2,1,16) 83.189 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.2534 -DE/DX = 0.0 ! ! A6 A(3,1,15) 86.7983 -DE/DX = 0.0 ! ! A7 A(3,1,16) 88.5075 -DE/DX = 0.0 ! ! A8 A(4,1,14) 103.6353 -DE/DX = 0.0 ! ! A9 A(4,1,15) 92.2714 -DE/DX = 0.0 ! ! A10 A(4,1,16) 129.4132 -DE/DX = 0.0 ! ! A11 A(15,1,16) 44.1261 -DE/DX = 0.0 ! ! A12 A(1,4,5) 117.6354 -DE/DX = 0.0 ! ! A13 A(1,4,6) 119.951 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A15 A(4,6,7) 117.9645 -DE/DX = 0.0 ! ! A16 A(4,6,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(4,6,9) 129.4132 -DE/DX = 0.0 ! ! A18 A(4,6,10) 103.6353 -DE/DX = 0.0 ! ! A19 A(4,6,11) 92.2714 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,6,9) 83.189 -DE/DX = 0.0 ! ! A22 A(7,6,11) 124.4236 -DE/DX = 0.0 ! ! A23 A(8,6,9) 88.5074 -DE/DX = 0.0 ! ! A24 A(8,6,11) 86.7983 -DE/DX = 0.0 ! ! A25 A(9,6,11) 44.1261 -DE/DX = 0.0 ! ! A26 A(6,10,12) 103.6353 -DE/DX = 0.0 ! ! A27 A(7,10,8) 44.1261 -DE/DX = 0.0 ! ! A28 A(7,10,9) 86.7983 -DE/DX = 0.0 ! ! A29 A(7,10,11) 124.4237 -DE/DX = 0.0 ! ! A30 A(7,10,12) 92.2714 -DE/DX = 0.0 ! ! A31 A(8,10,9) 88.5074 -DE/DX = 0.0 ! ! A32 A(8,10,11) 83.189 -DE/DX = 0.0 ! ! A33 A(8,10,12) 129.4132 -DE/DX = 0.0 ! ! A34 A(9,10,11) 112.4944 -DE/DX = 0.0 ! ! A35 A(9,10,12) 118.2534 -DE/DX = 0.0 ! ! A36 A(11,10,12) 117.9645 -DE/DX = 0.0 ! ! A37 A(10,12,13) 117.6354 -DE/DX = 0.0 ! ! A38 A(10,12,14) 119.951 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A40 A(1,14,12) 103.6352 -DE/DX = 0.0 ! ! A41 A(2,14,3) 44.1261 -DE/DX = 0.0 ! ! A42 A(2,14,12) 92.2714 -DE/DX = 0.0 ! ! A43 A(2,14,15) 124.4236 -DE/DX = 0.0 ! ! A44 A(2,14,16) 86.7983 -DE/DX = 0.0 ! ! A45 A(3,14,12) 129.4132 -DE/DX = 0.0 ! ! A46 A(3,14,15) 83.1889 -DE/DX = 0.0 ! ! A47 A(3,14,16) 88.5074 -DE/DX = 0.0 ! ! A48 A(12,14,15) 117.9645 -DE/DX = 0.0 ! ! A49 A(12,14,16) 118.2534 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 163.6156 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -41.4311 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 22.6227 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.5759 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -89.7715 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 65.1817 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -64.9622 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 89.991 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) -91.1655 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) 63.7877 -DE/DX = 0.0 ! ! D11 D(4,1,14,12) -54.0216 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) 41.4311 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) -177.5758 -DE/DX = 0.0 ! ! D14 D(1,4,6,9) -63.7877 -DE/DX = 0.0 ! ! D15 D(1,4,6,10) -65.1818 -DE/DX = 0.0 ! ! D16 D(1,4,6,11) -89.991 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -163.6157 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) -22.6226 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 91.1655 -DE/DX = 0.0 ! ! D20 D(5,4,6,10) 89.7715 -DE/DX = 0.0 ! ! D21 D(5,4,6,11) 64.9622 -DE/DX = 0.0 ! ! D22 D(4,6,10,12) 54.0216 -DE/DX = 0.0 ! ! D23 D(6,10,12,13) 89.7714 -DE/DX = 0.0 ! ! D24 D(6,10,12,14) -65.1818 -DE/DX = 0.0 ! ! D25 D(7,10,12,13) 64.9622 -DE/DX = 0.0 ! ! D26 D(7,10,12,14) -89.991 -DE/DX = 0.0 ! ! D27 D(8,10,12,13) 91.1655 -DE/DX = 0.0 ! ! D28 D(8,10,12,14) -63.7878 -DE/DX = 0.0 ! ! D29 D(9,10,12,13) -22.6227 -DE/DX = 0.0 ! ! D30 D(9,10,12,14) -177.5759 -DE/DX = 0.0 ! ! D31 D(11,10,12,13) -163.6156 -DE/DX = 0.0 ! ! D32 D(11,10,12,14) 41.4311 -DE/DX = 0.0 ! ! D33 D(10,12,14,1) 65.1818 -DE/DX = 0.0 ! ! D34 D(10,12,14,2) 89.991 -DE/DX = 0.0 ! ! D35 D(10,12,14,3) 63.7877 -DE/DX = 0.0 ! ! D36 D(10,12,14,15) -41.4311 -DE/DX = 0.0 ! ! D37 D(10,12,14,16) 177.5758 -DE/DX = 0.0 ! ! D38 D(13,12,14,1) -89.7715 -DE/DX = 0.0 ! ! D39 D(13,12,14,2) -64.9623 -DE/DX = 0.0 ! ! D40 D(13,12,14,3) -91.1655 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 163.6157 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 22.6226 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005627 -0.028505 -0.005320 2 1 0 0.021256 -0.003145 1.082859 3 1 0 1.005624 0.003380 -0.437564 4 6 0 -1.028399 0.660195 -0.666774 5 1 0 -0.899260 0.866983 -1.729713 6 6 0 -2.343314 0.600865 -0.168259 7 1 0 -2.484322 0.668194 0.909055 8 1 0 -3.129437 1.111318 -0.724400 9 1 0 -3.835611 -1.323855 0.049730 10 6 0 -2.835614 -1.291970 -0.382513 11 1 0 -2.851242 -1.317330 -1.470693 12 6 0 -1.801588 -1.980670 0.278941 13 1 0 -1.930727 -2.187457 1.341879 14 6 0 -0.486673 -1.921341 -0.219574 15 1 0 -0.345665 -1.988669 -1.296888 16 1 0 0.299450 -2.431794 0.336567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088587 0.000000 3 H 1.089882 1.811273 0.000000 4 C 1.407494 2.145463 2.149696 0.000000 5 H 2.143420 3.084645 2.458463 1.090539 0.000000 6 C 2.437249 2.742502 3.412462 1.407494 2.143420 7 H 2.742502 2.599774 3.799353 2.145463 3.084645 8 H 3.412463 3.799352 4.290516 2.149696 2.458463 9 H 4.054142 4.205597 5.043467 3.511448 4.072878 10 C 3.132295 3.459782 4.054142 2.675403 3.197732 11 H 3.459782 4.061891 4.205597 2.807072 2.940842 12 C 2.675402 2.807071 3.511448 2.909702 3.599724 13 H 3.197732 2.940842 4.072878 3.599724 4.452887 14 C 1.967508 2.373563 2.445203 2.675403 3.197733 15 H 2.373562 3.120919 2.555910 2.807072 2.940842 16 H 2.445202 2.555910 2.651043 3.511448 4.072879 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089883 1.811273 0.000000 9 H 2.445202 2.555910 2.651042 0.000000 10 C 1.967508 2.373562 2.445202 1.089883 0.000000 11 H 2.373563 3.120919 2.555911 1.811273 1.088587 12 C 2.675402 2.807071 3.511448 2.149696 1.407494 13 H 3.197732 2.940841 4.072878 2.458463 2.143420 14 C 3.132295 3.459782 4.054142 3.412462 2.437249 15 H 3.459782 4.061891 4.205597 3.799352 2.742502 16 H 4.054142 4.205597 5.043467 4.290516 3.412462 11 12 13 14 15 11 H 0.000000 12 C 2.145463 0.000000 13 H 3.084645 1.090539 0.000000 14 C 2.742502 1.407494 2.143420 0.000000 15 H 2.599773 2.145464 3.084645 1.088587 0.000000 16 H 3.799352 2.149696 2.458463 1.089882 1.811273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.950340 1.218627 -0.254202 2 1 0 0.814232 1.299889 -1.331185 3 1 0 1.311604 2.145262 0.191534 4 6 0 1.431399 0.000004 0.260172 5 1 0 1.823189 0.000005 1.277903 6 6 0 0.950347 -1.218622 -0.254202 7 1 0 0.814239 -1.299885 -1.331185 8 1 0 1.311616 -2.145254 0.191534 9 1 0 -1.311604 -2.145262 -0.191534 10 6 0 -0.950340 -1.218627 0.254202 11 1 0 -0.814232 -1.299889 1.331186 12 6 0 -1.431399 -0.000004 -0.260172 13 1 0 -1.823188 -0.000005 -1.277903 14 6 0 -0.950348 1.218622 0.254202 15 1 0 -0.814239 1.299885 1.331185 16 1 0 -1.311616 2.145254 -0.191534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148386 4.0709647 2.4592898 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.375396 0.359563 0.552864 -0.053272 -0.047611 2 H 0.375396 0.575623 -0.041723 -0.033089 0.005619 -0.008052 3 H 0.359563 -0.041723 0.577365 -0.028095 -0.007270 0.005478 4 C 0.552864 -0.033089 -0.028095 4.831601 0.377857 0.552864 5 H -0.053272 0.005619 -0.007270 0.377857 0.616933 -0.053272 6 C -0.047611 -0.008052 0.005478 0.552864 -0.053272 5.092115 7 H -0.008052 0.004809 -0.000122 -0.033089 0.005619 0.375396 8 H 0.005478 -0.000122 -0.000204 -0.028095 -0.007270 0.359563 9 H 0.000565 -0.000044 -0.000002 0.002173 -0.000048 -0.009394 10 C -0.021659 -0.000150 0.000565 -0.040064 -0.001121 0.148789 11 H -0.000150 0.000066 -0.000044 -0.007663 0.001524 -0.023418 12 C -0.040064 -0.007663 0.002173 -0.055275 -0.000547 -0.040064 13 H -0.001121 0.001524 -0.000048 -0.000547 0.000027 -0.001121 14 C 0.148789 -0.023418 -0.009394 -0.040064 -0.001121 -0.021659 15 H -0.023418 0.002412 -0.002091 -0.007663 0.001524 -0.000150 16 H -0.009394 -0.002091 -0.000789 0.002173 -0.000048 0.000565 7 8 9 10 11 12 1 C -0.008052 0.005478 0.000565 -0.021659 -0.000150 -0.040064 2 H 0.004809 -0.000122 -0.000044 -0.000150 0.000066 -0.007663 3 H -0.000122 -0.000204 -0.000002 0.000565 -0.000044 0.002173 4 C -0.033089 -0.028095 0.002173 -0.040064 -0.007663 -0.055275 5 H 0.005619 -0.007270 -0.000048 -0.001121 0.001524 -0.000547 6 C 0.375396 0.359563 -0.009394 0.148789 -0.023418 -0.040064 7 H 0.575623 -0.041723 -0.002091 -0.023418 0.002412 -0.007663 8 H -0.041723 0.577365 -0.000789 -0.009394 -0.002091 0.002173 9 H -0.002091 -0.000789 0.577365 0.359563 -0.041723 -0.028095 10 C -0.023418 -0.009394 0.359563 5.092115 0.375396 0.552864 11 H 0.002412 -0.002091 -0.041723 0.375396 0.575623 -0.033089 12 C -0.007663 0.002173 -0.028095 0.552864 -0.033089 4.831600 13 H 0.001524 -0.000048 -0.007270 -0.053272 0.005619 0.377857 14 C -0.000150 0.000565 0.005478 -0.047611 -0.008052 0.552864 15 H 0.000066 -0.000044 -0.000122 -0.008052 0.004809 -0.033089 16 H -0.000044 -0.000002 -0.000204 0.005478 -0.000122 -0.028095 13 14 15 16 1 C -0.001121 0.148789 -0.023418 -0.009394 2 H 0.001524 -0.023418 0.002412 -0.002091 3 H -0.000048 -0.009394 -0.002091 -0.000789 4 C -0.000547 -0.040064 -0.007663 0.002173 5 H 0.000027 -0.001121 0.001524 -0.000048 6 C -0.001121 -0.021659 -0.000150 0.000565 7 H 0.001524 -0.000150 0.000066 -0.000044 8 H -0.000048 0.000565 -0.000044 -0.000002 9 H -0.007270 0.005478 -0.000122 -0.000204 10 C -0.053272 -0.047611 -0.008052 0.005478 11 H 0.005619 -0.008052 0.004809 -0.000122 12 C 0.377857 0.552864 -0.033089 -0.028095 13 H 0.616933 -0.053272 0.005619 -0.007270 14 C -0.053272 5.092115 0.375396 0.359563 15 H 0.005619 0.375396 0.575623 -0.041723 16 H -0.007270 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.330029 2 H 0.150902 3 H 0.144637 4 C -0.045887 5 H 0.114867 6 C -0.330029 7 H 0.150902 8 H 0.144637 9 H 0.144637 10 C -0.330029 11 H 0.150902 12 C -0.045886 13 H 0.114867 14 C -0.330028 15 H 0.150902 16 H 0.144637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.068980 6 C -0.034490 10 C -0.034490 12 C 0.068981 14 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0106 YYYY= -319.8149 ZZZZ= -91.2951 XXXY= -0.0001 XXXZ= 10.2052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4065 XXZZ= -73.1116 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306289912738D+02 E-N=-1.003393176717D+03 KE= 2.321957730048D+02 B after Tr= -2.673969 -1.247656 -0.366429 Rot= -0.072949 0.792143 0.604620 -0.040292 Ang= 188.37 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 H,6,B8,4,A7,1,D6,0 C,6,B9,4,A8,1,D7,0 H,10,B10,6,A9,4,D8,0 C,10,B11,6,A10,4,D9,0 H,12,B12,10,A11,6,D10,0 C,12,B13,10,A12,6,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.0885871 B2=1.08988248 B3=1.40749443 B4=1.09053932 B5=1.40749418 B6=1.08858703 B7=1.08988255 B8=2.44520208 B9=1.9675081 B10=1.08858714 B11=1.40749407 B12=1.09053924 B13=1.40749412 B14=1.08858708 B15=1.08988248 A1=112.49444319 A2=117.96443279 A3=117.63541633 A4=119.9509628 A5=117.96447442 A6=118.25340154 A7=129.41323559 A8=103.63526581 A9=97.75055717 A10=103.635259 A11=117.63543339 A12=119.95097724 A13=117.96448027 A14=118.25342262 D1=-143.12399529 D2=163.61564778 D3=-41.43114469 D4=41.43112084 D5=-177.57583763 D6=-63.78772356 D7=-65.18175616 D8=-67.30980587 D9=54.02159947 D10=89.77144336 D11=-65.18180923 D12=-41.43105252 D13=177.57584851 1\1\GINC-CX1-7-36-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\19-Mar-2011\ 0\\# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity\\P L1208 chair Transition State DFT OPTIMISATION\\0,1\C,0.0056273446,-0.0 285053804,-0.0053200768\H,0.0212557666,-0.003144941,1.0828593547\H,1.0 0562368,0.0033796528,-0.4375636329\C,-1.0283990678,0.6601952033,-0.666 7741228\H,-0.8992602233,0.8669829348,-1.7297125085\C,-2.3433143476,0.6 008650606,-0.1682587311\H,-2.4843218639,0.6681935295,0.9090552791\H,-3 .1294367708,1.1113182565,-0.7243999389\H,-3.8356106306,-1.3238546688,0 .0497297611\C,-2.8356140923,-1.2919698406,-0.3825134927\H,-2.851242476 2,-1.3173304352,-1.4706929569\C,-1.8015880297,-1.9806698834,0.27894090 26\H,-1.9307268733,-2.1874574731,1.3418792301\C,-0.4866727126,-1.92134 06332,-0.2195743482\H,-0.3456650413,-1.9886689731,-1.2968883963\H,0.29 9449658,-2.4317935929,0.336567023\\Version=EM64L-G09RevB.01\State=1-A\ HF=-234.556983\RMSD=6.917e-09\RMSF=1.251e-05\Dipole=-0.0000001,-0.0000 008,0.0000002\Quadrupole=1.5770831,-3.1221341,1.545051,-1.3166534,-0.1 088113,-0.5037774\PG=C01 [X(C6H10)]\\@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 8 minutes 12.6 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 19 13:23:11 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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; ---------------------------------------------- PL1208 chair Transition State DFT OPTIMISATION ---------------------------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0056273446,-0.0285053804,-0.0053200768 H,0,0.0212557666,-0.003144941,1.0828593547 H,0,1.00562368,0.0033796528,-0.4375636329 C,0,-1.0283990678,0.6601952033,-0.6667741228 H,0,-0.8992602233,0.8669829348,-1.7297125085 C,0,-2.3433143476,0.6008650606,-0.1682587311 H,0,-2.4843218639,0.6681935295,0.9090552791 H,0,-3.1294367708,1.1113182565,-0.7243999389 H,0,-3.8356106306,-1.3238546688,0.0497297611 C,0,-2.8356140923,-1.2919698406,-0.3825134927 H,0,-2.8512424762,-1.3173304352,-1.4706929569 C,0,-1.8015880297,-1.9806698834,0.2789409026 H,0,-1.9307268733,-2.1874574731,1.3418792301 C,0,-0.4866727126,-1.9213406332,-0.2195743482 H,0,-0.3456650413,-1.9886689731,-1.2968883963 H,0,0.299449658,-2.4317935929,0.336567023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3736 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4452 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.3736 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.4452 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.4075 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(6,9) 2.4452 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.9675 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(7,10) 2.3736 calculate D2E/DX2 analytically ! ! R17 R(8,10) 2.4452 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.4075 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4944 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9644 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 124.4237 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 83.189 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.2534 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 86.7983 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 88.5075 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 103.6353 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 92.2714 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 129.4132 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 44.1261 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 117.6354 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 119.951 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 117.6354 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 117.9645 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 118.2534 calculate D2E/DX2 analytically ! ! A17 A(4,6,9) 129.4132 calculate D2E/DX2 analytically ! ! A18 A(4,6,10) 103.6353 calculate D2E/DX2 analytically ! ! A19 A(4,6,11) 92.2714 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 112.4944 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 83.189 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 124.4236 calculate D2E/DX2 analytically ! ! A23 A(8,6,9) 88.5074 calculate D2E/DX2 analytically ! ! A24 A(8,6,11) 86.7983 calculate D2E/DX2 analytically ! ! A25 A(9,6,11) 44.1261 calculate D2E/DX2 analytically ! ! A26 A(6,10,12) 103.6353 calculate D2E/DX2 analytically ! ! A27 A(7,10,8) 44.1261 calculate D2E/DX2 analytically ! ! A28 A(7,10,9) 86.7983 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 124.4237 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 92.2714 calculate D2E/DX2 analytically ! ! A31 A(8,10,9) 88.5074 calculate D2E/DX2 analytically ! ! A32 A(8,10,11) 83.189 calculate D2E/DX2 analytically ! ! A33 A(8,10,12) 129.4132 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 112.4944 calculate D2E/DX2 analytically ! ! A35 A(9,10,12) 118.2534 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 117.9645 calculate D2E/DX2 analytically ! ! A37 A(10,12,13) 117.6354 calculate D2E/DX2 analytically ! ! A38 A(10,12,14) 119.951 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 117.6354 calculate D2E/DX2 analytically ! ! A40 A(1,14,12) 103.6352 calculate D2E/DX2 analytically ! ! A41 A(2,14,3) 44.1261 calculate D2E/DX2 analytically ! ! A42 A(2,14,12) 92.2714 calculate D2E/DX2 analytically ! ! A43 A(2,14,15) 124.4236 calculate D2E/DX2 analytically ! ! A44 A(2,14,16) 86.7983 calculate D2E/DX2 analytically ! ! A45 A(3,14,12) 129.4132 calculate D2E/DX2 analytically ! ! A46 A(3,14,15) 83.1889 calculate D2E/DX2 analytically ! ! A47 A(3,14,16) 88.5074 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 117.9645 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 118.2534 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 112.4944 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 163.6156 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -41.4311 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 22.6227 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.5759 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -89.7715 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 65.1817 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) -64.9622 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) 89.991 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) -91.1655 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) 63.7877 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,12) -54.0216 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) 41.4311 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) -177.5758 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,9) -63.7877 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,10) -65.1818 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,11) -89.991 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -163.6157 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,8) -22.6226 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) 91.1655 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,10) 89.7715 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,11) 64.9622 calculate D2E/DX2 analytically ! ! D22 D(4,6,10,12) 54.0216 calculate D2E/DX2 analytically ! ! D23 D(6,10,12,13) 89.7714 calculate D2E/DX2 analytically ! ! D24 D(6,10,12,14) -65.1818 calculate D2E/DX2 analytically ! ! D25 D(7,10,12,13) 64.9622 calculate D2E/DX2 analytically ! ! D26 D(7,10,12,14) -89.991 calculate D2E/DX2 analytically ! ! D27 D(8,10,12,13) 91.1655 calculate D2E/DX2 analytically ! ! D28 D(8,10,12,14) -63.7878 calculate D2E/DX2 analytically ! ! D29 D(9,10,12,13) -22.6227 calculate D2E/DX2 analytically ! ! D30 D(9,10,12,14) -177.5759 calculate D2E/DX2 analytically ! ! D31 D(11,10,12,13) -163.6156 calculate D2E/DX2 analytically ! ! D32 D(11,10,12,14) 41.4311 calculate D2E/DX2 analytically ! ! D33 D(10,12,14,1) 65.1818 calculate D2E/DX2 analytically ! ! D34 D(10,12,14,2) 89.991 calculate D2E/DX2 analytically ! ! D35 D(10,12,14,3) 63.7877 calculate D2E/DX2 analytically ! ! D36 D(10,12,14,15) -41.4311 calculate D2E/DX2 analytically ! ! D37 D(10,12,14,16) 177.5758 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,1) -89.7715 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,2) -64.9623 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,3) -91.1655 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 163.6157 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 22.6226 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.005627 -0.028505 -0.005320 2 1 0 0.021256 -0.003145 1.082859 3 1 0 1.005624 0.003380 -0.437564 4 6 0 -1.028399 0.660195 -0.666774 5 1 0 -0.899260 0.866983 -1.729713 6 6 0 -2.343314 0.600865 -0.168259 7 1 0 -2.484322 0.668194 0.909055 8 1 0 -3.129437 1.111318 -0.724400 9 1 0 -3.835611 -1.323855 0.049730 10 6 0 -2.835614 -1.291970 -0.382513 11 1 0 -2.851242 -1.317330 -1.470693 12 6 0 -1.801588 -1.980670 0.278941 13 1 0 -1.930727 -2.187457 1.341879 14 6 0 -0.486673 -1.921341 -0.219574 15 1 0 -0.345665 -1.988669 -1.296888 16 1 0 0.299450 -2.431794 0.336567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088587 0.000000 3 H 1.089882 1.811273 0.000000 4 C 1.407494 2.145463 2.149696 0.000000 5 H 2.143420 3.084645 2.458463 1.090539 0.000000 6 C 2.437249 2.742502 3.412462 1.407494 2.143420 7 H 2.742502 2.599774 3.799353 2.145463 3.084645 8 H 3.412463 3.799352 4.290516 2.149696 2.458463 9 H 4.054142 4.205597 5.043467 3.511448 4.072878 10 C 3.132295 3.459782 4.054142 2.675403 3.197732 11 H 3.459782 4.061891 4.205597 2.807072 2.940842 12 C 2.675402 2.807071 3.511448 2.909702 3.599724 13 H 3.197732 2.940842 4.072878 3.599724 4.452887 14 C 1.967508 2.373563 2.445203 2.675403 3.197733 15 H 2.373562 3.120919 2.555910 2.807072 2.940842 16 H 2.445202 2.555910 2.651043 3.511448 4.072879 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089883 1.811273 0.000000 9 H 2.445202 2.555910 2.651042 0.000000 10 C 1.967508 2.373562 2.445202 1.089883 0.000000 11 H 2.373563 3.120919 2.555911 1.811273 1.088587 12 C 2.675402 2.807071 3.511448 2.149696 1.407494 13 H 3.197732 2.940841 4.072878 2.458463 2.143420 14 C 3.132295 3.459782 4.054142 3.412462 2.437249 15 H 3.459782 4.061891 4.205597 3.799352 2.742502 16 H 4.054142 4.205597 5.043467 4.290516 3.412462 11 12 13 14 15 11 H 0.000000 12 C 2.145463 0.000000 13 H 3.084645 1.090539 0.000000 14 C 2.742502 1.407494 2.143420 0.000000 15 H 2.599773 2.145464 3.084645 1.088587 0.000000 16 H 3.799352 2.149696 2.458463 1.089882 1.811273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.950340 1.218627 -0.254202 2 1 0 0.814232 1.299889 -1.331185 3 1 0 1.311604 2.145262 0.191534 4 6 0 1.431399 0.000004 0.260172 5 1 0 1.823189 0.000005 1.277903 6 6 0 0.950347 -1.218622 -0.254202 7 1 0 0.814239 -1.299885 -1.331185 8 1 0 1.311616 -2.145254 0.191534 9 1 0 -1.311604 -2.145262 -0.191534 10 6 0 -0.950340 -1.218627 0.254202 11 1 0 -0.814232 -1.299889 1.331186 12 6 0 -1.431399 -0.000004 -0.260172 13 1 0 -1.823188 -0.000005 -1.277903 14 6 0 -0.950348 1.218622 0.254202 15 1 0 -0.814239 1.299885 1.331185 16 1 0 -1.311616 2.145254 -0.191534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148386 4.0709647 2.4592898 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6289912738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (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) 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. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 1 cycles Convg = 0.1596D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 2.06D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.375396 0.359563 0.552864 -0.053272 -0.047611 2 H 0.375396 0.575623 -0.041723 -0.033089 0.005619 -0.008052 3 H 0.359563 -0.041723 0.577365 -0.028095 -0.007270 0.005478 4 C 0.552864 -0.033089 -0.028095 4.831601 0.377857 0.552864 5 H -0.053272 0.005619 -0.007270 0.377857 0.616933 -0.053272 6 C -0.047611 -0.008052 0.005478 0.552864 -0.053272 5.092115 7 H -0.008052 0.004809 -0.000122 -0.033089 0.005619 0.375396 8 H 0.005478 -0.000122 -0.000204 -0.028095 -0.007270 0.359563 9 H 0.000565 -0.000044 -0.000002 0.002173 -0.000048 -0.009394 10 C -0.021659 -0.000150 0.000565 -0.040064 -0.001121 0.148789 11 H -0.000150 0.000066 -0.000044 -0.007663 0.001524 -0.023418 12 C -0.040064 -0.007663 0.002173 -0.055275 -0.000547 -0.040064 13 H -0.001121 0.001524 -0.000048 -0.000547 0.000027 -0.001121 14 C 0.148789 -0.023418 -0.009394 -0.040064 -0.001121 -0.021659 15 H -0.023418 0.002412 -0.002091 -0.007663 0.001524 -0.000150 16 H -0.009394 -0.002091 -0.000789 0.002173 -0.000048 0.000565 7 8 9 10 11 12 1 C -0.008052 0.005478 0.000565 -0.021659 -0.000150 -0.040064 2 H 0.004809 -0.000122 -0.000044 -0.000150 0.000066 -0.007663 3 H -0.000122 -0.000204 -0.000002 0.000565 -0.000044 0.002173 4 C -0.033089 -0.028095 0.002173 -0.040064 -0.007663 -0.055275 5 H 0.005619 -0.007270 -0.000048 -0.001121 0.001524 -0.000547 6 C 0.375396 0.359563 -0.009394 0.148789 -0.023418 -0.040064 7 H 0.575623 -0.041723 -0.002091 -0.023418 0.002412 -0.007663 8 H -0.041723 0.577365 -0.000789 -0.009394 -0.002091 0.002173 9 H -0.002091 -0.000789 0.577365 0.359563 -0.041723 -0.028095 10 C -0.023418 -0.009394 0.359563 5.092115 0.375396 0.552864 11 H 0.002412 -0.002091 -0.041723 0.375396 0.575623 -0.033089 12 C -0.007663 0.002173 -0.028095 0.552864 -0.033089 4.831601 13 H 0.001524 -0.000048 -0.007270 -0.053272 0.005619 0.377857 14 C -0.000150 0.000565 0.005478 -0.047611 -0.008052 0.552864 15 H 0.000066 -0.000044 -0.000122 -0.008052 0.004809 -0.033089 16 H -0.000044 -0.000002 -0.000204 0.005478 -0.000122 -0.028095 13 14 15 16 1 C -0.001121 0.148789 -0.023418 -0.009394 2 H 0.001524 -0.023418 0.002412 -0.002091 3 H -0.000048 -0.009394 -0.002091 -0.000789 4 C -0.000547 -0.040064 -0.007663 0.002173 5 H 0.000027 -0.001121 0.001524 -0.000048 6 C -0.001121 -0.021659 -0.000150 0.000565 7 H 0.001524 -0.000150 0.000066 -0.000044 8 H -0.000048 0.000565 -0.000044 -0.000002 9 H -0.007270 0.005478 -0.000122 -0.000204 10 C -0.053272 -0.047611 -0.008052 0.005478 11 H 0.005619 -0.008052 0.004809 -0.000122 12 C 0.377857 0.552864 -0.033089 -0.028095 13 H 0.616933 -0.053272 0.005619 -0.007270 14 C -0.053272 5.092115 0.375396 0.359563 15 H 0.005619 0.375396 0.575623 -0.041723 16 H -0.007270 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.330029 2 H 0.150902 3 H 0.144637 4 C -0.045886 5 H 0.114867 6 C -0.330028 7 H 0.150902 8 H 0.144637 9 H 0.144637 10 C -0.330029 11 H 0.150902 12 C -0.045886 13 H 0.114867 14 C -0.330029 15 H 0.150902 16 H 0.144637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.068981 6 C -0.034490 10 C -0.034490 12 C 0.068981 14 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126315 2 H -0.029317 3 H -0.001759 4 C -0.199729 5 H 0.009252 6 C 0.126315 7 H -0.029317 8 H -0.001759 9 H -0.001759 10 C 0.126315 11 H -0.029317 12 C -0.199729 13 H 0.009252 14 C 0.126315 15 H -0.029317 16 H -0.001759 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095238 2 H 0.000000 3 H 0.000000 4 C -0.190477 5 H 0.000000 6 C 0.095238 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.095238 11 H 0.000000 12 C -0.190477 13 H 0.000000 14 C 0.095238 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0106 YYYY= -319.8149 ZZZZ= -91.2951 XXXY= -0.0001 XXXZ= 10.2052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4065 XXZZ= -73.1116 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306289912738D+02 E-N=-1.003393177103D+03 KE= 2.321957731780D+02 Exact polarizability: 72.864 0.000 75.898 6.017 0.000 53.231 Approx polarizability: 136.615 0.000 119.563 14.515 0.000 78.977 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 --- -565.5341 -0.0007 -0.0003 0.0003 21.8444 27.2471 Low frequencies --- 39.6915 194.4987 267.9722 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -565.5341 194.4987 267.9391 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 3 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 6 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 7 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 8 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 9 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 10 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 11 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 14 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 15 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 16 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 4 5 6 A A A Frequencies -- 375.6135 387.7330 439.3673 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3006 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 2 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 3 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 6 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 7 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 8 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 9 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 10 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 11 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 14 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 15 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 16 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 7 8 9 A A A Frequencies -- 486.9930 518.3566 780.3214 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2472 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 2 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 3 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 4 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 5 1 -0.39 0.00 0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 6 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 7 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 8 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 9 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 10 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 11 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 12 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 13 1 -0.39 0.00 0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 14 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 15 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 16 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 10 11 12 A A A Frequencies -- 791.5001 828.5272 882.7256 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4230 0.0000 30.2609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 2 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 3 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 4 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 5 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 6 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 7 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 8 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 9 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 10 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 11 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 12 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 14 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 15 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 16 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 13 14 15 A A A Frequencies -- 940.5659 988.7933 990.0074 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1095 0.0000 18.9009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 2 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 3 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 6 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 7 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 8 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 9 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 10 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 11 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 14 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 15 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 17 18 A A A Frequencies -- 1002.1502 1036.7504 1053.4074 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 2 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 3 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 6 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 7 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 8 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 9 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 10 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 11 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 14 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 15 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 16 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 19 20 21 A A A Frequencies -- 1056.0588 1127.1811 1127.5275 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 2 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 3 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 5 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 6 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 7 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 8 1 0.20 0.09 0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 9 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 10 6 0.01 0.01 -0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 11 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 12 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 13 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 14 6 -0.01 0.01 0.02 0.06 0.02 -0.02 0.03 0.03 0.05 15 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 16 1 0.20 0.09 0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 22 23 24 A A A Frequencies -- 1160.8382 1260.0166 1271.6606 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3186 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 3 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 6 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 7 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 8 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 9 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 10 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 11 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 14 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 15 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 16 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1188 1301.6565 1439.5475 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 3 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 6 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 7 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 8 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 9 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 10 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 11 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 14 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 15 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 16 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.5587 1549.5191 1550.5106 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3066 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 2 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 3 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 4 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 5 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 6 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 7 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 8 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 9 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 10 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 11 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 12 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 13 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 14 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 15 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 16 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 31 32 33 A A A Frequencies -- 1556.0676 1609.5408 3127.8816 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3048 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 2 1 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.34 3 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 6 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 7 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 8 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.30 0.16 9 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.11 0.30 0.16 10 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 11 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 14 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 15 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.34 16 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 34 35 36 A A A Frequencies -- 3128.9160 3132.0863 3132.6176 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1111 6.1299 IR Inten -- 25.2919 52.7876 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 2 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 -0.05 0.01 -0.28 3 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 0.11 0.29 0.15 4 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 5 1 0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 6 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 7 1 0.05 0.01 0.30 0.05 0.02 0.35 -0.05 -0.01 -0.28 8 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 9 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 10 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 11 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 0.05 -0.01 0.28 12 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 13 1 0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 0.28 14 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 15 1 0.05 0.01 0.30 0.05 0.02 0.35 0.05 0.01 0.28 16 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 37 38 39 A A A Frequencies -- 3143.6704 3144.9512 3196.4081 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3288 6.7111 IR Inten -- 21.8234 0.0000 11.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 3 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 8 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 9 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 10 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 11 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 16 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 40 41 42 A A A Frequencies -- 3199.7239 3200.5392 3202.7652 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 1 0.05 -0.03 0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 3 1 0.11 0.30 0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.05 0.03 0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 8 1 0.11 -0.30 0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 9 1 -0.11 -0.30 -0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 10 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 11 1 -0.05 0.03 -0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 16 1 -0.11 0.30 -0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.73549 443.32028 733.84648 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19538 0.11803 Rotational constants (GHZ): 4.51484 4.07096 2.45929 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.4 (Joules/Mol) 89.14039 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.50 540.42 557.86 632.15 (Kelvin) 700.67 745.80 1122.71 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.62 1519.43 1621.76 1622.26 1670.19 1812.88 1829.63 1866.26 1872.79 2071.19 2118.68 2229.41 2230.84 2238.83 2315.77 4500.32 4501.81 4506.37 4507.13 4523.03 4524.88 4598.91 4603.68 4604.86 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882883D-52 -52.054097 -119.858987 Total V=0 0.193280D+14 13.286187 30.592575 Vib (Bot) 0.233998D-64 -64.630788 -148.817890 Vib (Bot) 1 0.102730D+01 0.011699 0.026939 Vib (Bot) 2 0.722044D+00 -0.141436 -0.325669 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728087 Vib (Bot) 4 0.463778D+00 -0.333690 -0.768350 Vib (Bot) 5 0.393653D+00 -0.404887 -0.932286 Vib (Bot) 6 0.341361D+00 -0.466786 -1.074814 Vib (Bot) 7 0.311864D+00 -0.506034 -1.165187 Vib (V=0) 0.512265D+01 0.709495 1.633673 Vib (V=0) 1 0.164252D+01 0.215511 0.496232 Vib (V=0) 2 0.137826D+01 0.139332 0.320825 Vib (V=0) 3 0.119507D+01 0.077394 0.178207 Vib (V=0) 4 0.118197D+01 0.072608 0.167187 Vib (V=0) 5 0.113637D+01 0.055518 0.127836 Vib (V=0) 6 0.110542D+01 0.043525 0.100221 Vib (V=0) 7 0.108929D+01 0.037142 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129090D+06 5.110894 11.768269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027705 -0.000006121 0.000013395 2 1 0.000001234 0.000003539 -0.000004352 3 1 -0.000005262 0.000000147 -0.000000501 4 6 0.000004462 0.000005959 -0.000038705 5 1 -0.000001368 -0.000002880 0.000008700 6 6 -0.000028854 0.000008835 0.000009421 7 1 0.000001307 0.000003568 -0.000004309 8 1 0.000004708 -0.000002490 0.000000227 9 1 0.000005310 -0.000000161 0.000000501 10 6 -0.000027977 0.000006342 -0.000013503 11 1 -0.000001202 -0.000003543 0.000004379 12 6 -0.000004258 -0.000006230 0.000038770 13 1 0.000001342 0.000002879 -0.000008637 14 6 0.000028859 -0.000008712 -0.000009531 15 1 -0.000001317 -0.000003597 0.000004342 16 1 -0.000004690 0.000002463 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038770 RMS 0.000012515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027074 RMS 0.000005408 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01959 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04100 0.05829 0.06359 0.07188 0.07506 Eigenvalues --- 0.08589 0.08757 0.09066 0.09326 0.10859 Eigenvalues --- 0.10880 0.11462 0.13842 0.25468 0.25610 Eigenvalues --- 0.27647 0.28553 0.28625 0.29545 0.30260 Eigenvalues --- 0.32771 0.33919 0.34579 0.34980 0.38940 Eigenvalues --- 0.45137 0.47084 Eigenvectors required to have negative eigenvalues: R4 R14 R8 R6 R13 1 0.36277 -0.36277 0.23093 0.23093 -0.23093 R17 R15 R7 R16 R5 1 -0.23093 -0.13742 0.13742 -0.13742 0.13742 Angle between quadratic step and forces= 75.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R2 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R3 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R4 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R5 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R6 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R7 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R8 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R9 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R10 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R11 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R12 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R13 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R14 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R15 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R16 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R17 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R21 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R22 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R23 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R24 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A4 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A5 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A6 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A7 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A8 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A9 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A10 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A11 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A13 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A14 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A15 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A16 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A17 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A18 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A22 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A23 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A24 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A25 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A29 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A30 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A31 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A32 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A33 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A36 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A37 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A38 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A39 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A43 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A44 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A45 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A46 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A47 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A48 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A49 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D2 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D3 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D4 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D5 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D6 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D7 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D8 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D9 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D10 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D11 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D12 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D13 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D14 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D15 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D16 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D17 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D18 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D19 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D20 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D21 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94287 D23 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D24 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D25 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D26 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D27 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D28 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D29 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D30 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D31 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D32 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D33 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D34 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D35 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D36 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D37 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D38 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D39 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D40 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D41 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D42 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-5.355012D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,14) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3736 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4452 -DE/DX = 0.0 ! ! R7 R(2,14) 2.3736 -DE/DX = 0.0 ! ! R8 R(3,14) 2.4452 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,9) 2.4452 -DE/DX = 0.0 ! ! R14 R(6,10) 1.9675 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,10) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,10) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(10,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4944 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9644 -DE/DX = 0.0 ! ! A3 A(2,1,15) 124.4237 -DE/DX = 0.0 ! ! A4 A(2,1,16) 83.189 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.2534 -DE/DX = 0.0 ! ! A6 A(3,1,15) 86.7983 -DE/DX = 0.0 ! ! A7 A(3,1,16) 88.5075 -DE/DX = 0.0 ! ! A8 A(4,1,14) 103.6353 -DE/DX = 0.0 ! ! A9 A(4,1,15) 92.2714 -DE/DX = 0.0 ! ! A10 A(4,1,16) 129.4132 -DE/DX = 0.0 ! ! A11 A(15,1,16) 44.1261 -DE/DX = 0.0 ! ! A12 A(1,4,5) 117.6354 -DE/DX = 0.0 ! ! A13 A(1,4,6) 119.951 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A15 A(4,6,7) 117.9645 -DE/DX = 0.0 ! ! A16 A(4,6,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(4,6,9) 129.4132 -DE/DX = 0.0 ! ! A18 A(4,6,10) 103.6353 -DE/DX = 0.0 ! ! A19 A(4,6,11) 92.2714 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,6,9) 83.189 -DE/DX = 0.0 ! ! A22 A(7,6,11) 124.4236 -DE/DX = 0.0 ! ! A23 A(8,6,9) 88.5074 -DE/DX = 0.0 ! ! A24 A(8,6,11) 86.7983 -DE/DX = 0.0 ! ! A25 A(9,6,11) 44.1261 -DE/DX = 0.0 ! ! A26 A(6,10,12) 103.6353 -DE/DX = 0.0 ! ! A27 A(7,10,8) 44.1261 -DE/DX = 0.0 ! ! A28 A(7,10,9) 86.7983 -DE/DX = 0.0 ! ! A29 A(7,10,11) 124.4237 -DE/DX = 0.0 ! ! A30 A(7,10,12) 92.2714 -DE/DX = 0.0 ! ! A31 A(8,10,9) 88.5074 -DE/DX = 0.0 ! ! A32 A(8,10,11) 83.189 -DE/DX = 0.0 ! ! A33 A(8,10,12) 129.4132 -DE/DX = 0.0 ! ! A34 A(9,10,11) 112.4944 -DE/DX = 0.0 ! ! A35 A(9,10,12) 118.2534 -DE/DX = 0.0 ! ! A36 A(11,10,12) 117.9645 -DE/DX = 0.0 ! ! A37 A(10,12,13) 117.6354 -DE/DX = 0.0 ! ! A38 A(10,12,14) 119.951 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A40 A(1,14,12) 103.6352 -DE/DX = 0.0 ! ! A41 A(2,14,3) 44.1261 -DE/DX = 0.0 ! ! A42 A(2,14,12) 92.2714 -DE/DX = 0.0 ! ! A43 A(2,14,15) 124.4236 -DE/DX = 0.0 ! ! A44 A(2,14,16) 86.7983 -DE/DX = 0.0 ! ! A45 A(3,14,12) 129.4132 -DE/DX = 0.0 ! ! A46 A(3,14,15) 83.1889 -DE/DX = 0.0 ! ! A47 A(3,14,16) 88.5074 -DE/DX = 0.0 ! ! A48 A(12,14,15) 117.9645 -DE/DX = 0.0 ! ! A49 A(12,14,16) 118.2534 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 163.6156 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -41.4311 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 22.6227 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.5759 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -89.7715 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 65.1817 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -64.9622 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 89.991 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) -91.1655 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) 63.7877 -DE/DX = 0.0 ! ! D11 D(4,1,14,12) -54.0216 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) 41.4311 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) -177.5758 -DE/DX = 0.0 ! ! D14 D(1,4,6,9) -63.7877 -DE/DX = 0.0 ! ! D15 D(1,4,6,10) -65.1818 -DE/DX = 0.0 ! ! D16 D(1,4,6,11) -89.991 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -163.6157 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) -22.6226 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 91.1655 -DE/DX = 0.0 ! ! D20 D(5,4,6,10) 89.7715 -DE/DX = 0.0 ! ! D21 D(5,4,6,11) 64.9622 -DE/DX = 0.0 ! ! D22 D(4,6,10,12) 54.0216 -DE/DX = 0.0 ! ! D23 D(6,10,12,13) 89.7714 -DE/DX = 0.0 ! ! D24 D(6,10,12,14) -65.1818 -DE/DX = 0.0 ! ! D25 D(7,10,12,13) 64.9622 -DE/DX = 0.0 ! ! D26 D(7,10,12,14) -89.991 -DE/DX = 0.0 ! ! D27 D(8,10,12,13) 91.1655 -DE/DX = 0.0 ! ! D28 D(8,10,12,14) -63.7878 -DE/DX = 0.0 ! ! D29 D(9,10,12,13) -22.6227 -DE/DX = 0.0 ! ! D30 D(9,10,12,14) -177.5759 -DE/DX = 0.0 ! ! D31 D(11,10,12,13) -163.6156 -DE/DX = 0.0 ! ! D32 D(11,10,12,14) 41.4311 -DE/DX = 0.0 ! ! D33 D(10,12,14,1) 65.1818 -DE/DX = 0.0 ! ! D34 D(10,12,14,2) 89.991 -DE/DX = 0.0 ! ! D35 D(10,12,14,3) 63.7877 -DE/DX = 0.0 ! ! D36 D(10,12,14,15) -41.4311 -DE/DX = 0.0 ! ! D37 D(10,12,14,16) 177.5758 -DE/DX = 0.0 ! ! D38 D(13,12,14,1) -89.7715 -DE/DX = 0.0 ! ! D39 D(13,12,14,2) -64.9623 -DE/DX = 0.0 ! ! D40 D(13,12,14,3) -91.1655 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 163.6157 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 22.6226 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\19-Mar-2011 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\PL1208 chair Transition State DFT OPTIMISATION\\0,1\C,0.0056273446 ,-0.0285053804,-0.0053200768\H,0.0212557666,-0.003144941,1.0828593547\ H,1.00562368,0.0033796528,-0.4375636329\C,-1.0283990678,0.6601952033,- 0.6667741228\H,-0.8992602233,0.8669829348,-1.7297125085\C,-2.343314347 6,0.6008650606,-0.1682587311\H,-2.4843218639,0.6681935295,0.9090552791 \H,-3.1294367708,1.1113182565,-0.7243999389\H,-3.8356106306,-1.3238546 688,0.0497297611\C,-2.8356140923,-1.2919698406,-0.3825134927\H,-2.8512 424762,-1.3173304352,-1.4706929569\C,-1.8015880297,-1.9806698834,0.278 9409026\H,-1.9307268733,-2.1874574731,1.3418792301\C,-0.4866727126,-1. 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