Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Oct-2013 ****************************************** %chk=H:\Y3C Physical\lkb_boat_qst3.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst3 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.40984 0.31148 0. H -1.80035 0.54924 0.98783 H -1.01069 1.14214 -0.57612 C -1.41686 -0.935 -0.47384 H -1.01557 -1.12396 -1.47155 C -1.95681 -2.1372 0.2513 H -1.20901 -2.93391 0.37547 H -2.33372 -1.90016 1.25493 C -3.0774 -2.56149 -0.72891 H -4.07337 -2.55883 -0.26678 H -2.91097 -3.57832 -1.11326 C -2.9156 -1.50247 -1.78482 H -1.94531 -1.476 -2.28481 C -3.84486 -0.61048 -2.12996 H -4.82598 -0.59632 -1.65873 H -3.66547 0.13697 -2.89831 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.9788 1.74912 0. H -3.03119 1.63484 0.29144 H -1.62085 0.74964 -0.28686 C -1.77525 2.77635 -1.07982 H -0.74518 2.91442 -1.41458 C -2.73786 3.51851 -1.62832 H -2.52656 4.25148 -2.4025 H -3.77877 3.41802 -1.32622 C -0.84049 4.84989 0.80961 H -1.42119 5.07231 1.70301 H -0.45795 5.70301 0.25545 C -0.60743 3.59581 0.42071 H -0.02073 3.42277 -0.48373 C -1.10563 2.36182 1.12193 H -1.67565 2.58601 2.03316 H -0.29468 1.68022 1.41712 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.26467 0.87091 0.18271 H 0.26566 -0.20194 0.22984 H 0.26727 1.40737 1.11111 C 0.26018 1.53533 -1.03669 H 0.25938 2.61077 -1.02308 C 0.25666 0.90198 -2.27252 H 0.25324 1.46176 -3.18704 H 0.25725 -0.16933 -2.34679 C -1.92545 1.04625 -2.46 H -1.92545 -0.02591 -2.52071 H -1.92545 1.59442 -3.38154 C -1.92545 1.6952 -1.23228 H -1.92545 2.77072 -1.23228 C -1.92545 1.04625 -0.00456 H -1.92545 -0.02591 0.05614 H -1.92545 1.59442 0.91698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 1.0885 1.098 estimate D2E/DX2 ! ! R2 R(1,3) 1.0723 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,4) 1.3887 1.3335 1.5042 estimate D2E/DX2 ! ! R4 R(1,14) 2.2051 3.3639 1.5481 estimate D2E/DX2 ! ! R5 R(4,5) 1.0755 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(4,6) 1.3887 1.5042 1.3335 estimate D2E/DX2 ! ! R7 R(6,7) 1.0723 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(6,8) 1.0739 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(6,9) 2.1949 1.5481 3.3639 estimate D2E/DX2 ! ! R10 R(9,10) 1.0739 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(9,11) 1.0723 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(9,12) 1.3887 1.5042 1.3335 estimate D2E/DX2 ! ! R13 R(12,13) 1.0755 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(12,14) 1.3887 1.3335 1.5042 estimate D2E/DX2 ! ! R15 R(14,15) 1.0739 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(14,16) 1.0723 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.505 116.4788 106.656 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1007 121.6515 113.037 estimate D2E/DX2 ! ! A3 A(2,1,14) 94.8237 112.011 112.9205 estimate D2E/DX2 ! ! A4 A(3,1,4) 121.3943 121.8691 112.9146 estimate D2E/DX2 ! ! A5 A(3,1,14) 92.0721 98.0288 111.4175 estimate D2E/DX2 ! ! A6 A(4,1,14) 83.3484 60.989 100.0 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.8599 118.981 115.7285 estimate D2E/DX2 ! ! A8 A(1,4,6) 124.2802 125.2858 125.2858 estimate D2E/DX2 ! ! A9 A(5,4,6) 117.8599 115.7285 118.981 estimate D2E/DX2 ! ! A10 A(4,6,7) 121.3943 112.9146 121.8691 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.1007 113.037 121.6515 estimate D2E/DX2 ! ! A12 A(4,6,9) 92.7833 100.0 60.9895 estimate D2E/DX2 ! ! A13 A(7,6,8) 117.505 106.656 116.4788 estimate D2E/DX2 ! ! A14 A(7,6,9) 83.6654 111.4175 98.0286 estimate D2E/DX2 ! ! A15 A(8,6,9) 93.4525 112.9205 112.0103 estimate D2E/DX2 ! ! A16 A(6,9,10) 86.5143 112.9205 112.011 estimate D2E/DX2 ! ! A17 A(6,9,11) 96.1433 111.4175 98.0288 estimate D2E/DX2 ! ! A18 A(6,9,12) 87.4323 100.0 60.989 estimate D2E/DX2 ! ! A19 A(10,9,11) 117.505 106.656 116.4788 estimate D2E/DX2 ! ! A20 A(10,9,12) 121.1007 113.037 121.6515 estimate D2E/DX2 ! ! A21 A(11,9,12) 121.3943 112.9146 121.8691 estimate D2E/DX2 ! ! A22 A(9,12,13) 117.8599 115.7285 118.981 estimate D2E/DX2 ! ! A23 A(9,12,14) 124.2802 125.2858 125.2858 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.8599 118.981 115.7285 estimate D2E/DX2 ! ! A25 A(1,14,12) 96.4447 60.9895 100.0 estimate D2E/DX2 ! ! A26 A(1,14,15) 85.1704 112.0103 112.9205 estimate D2E/DX2 ! ! A27 A(1,14,16) 88.1468 98.0286 111.4175 estimate D2E/DX2 ! ! A28 A(12,14,15) 121.1007 121.6515 113.037 estimate D2E/DX2 ! ! A29 A(12,14,16) 121.3943 121.8691 112.9146 estimate D2E/DX2 ! ! A30 A(15,14,16) 117.505 116.4788 106.656 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 179.896 -179.0749 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 0.7187 1.7245 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 -0.387 -57.8832 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 -179.5643 122.9162 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 88.3656 80.5971 60.6128 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -91.6344 -98.5802 -118.5878 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -120.0766 -115.0263 -120.3965 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 0.7297 0.0004 0.0001 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 118.5336 122.8677 120.0091 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 122.0951 122.1059 119.5945 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -117.0987 -122.8674 -120.0089 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 0.7053 -0.0001 0.0001 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 0.724 0.0 0.0002 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 121.5302 115.0267 120.3968 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -120.6658 -122.106 -119.5942 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 180.0 -122.9154 179.5636 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.0 -1.7237 -0.7188 estimate D2E/DX2 ! ! D18 D(1,4,6,9) 95.7243 118.5886 98.5795 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 0.0 57.8835 0.3869 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 180.0 179.0752 -179.8956 estimate D2E/DX2 ! ! D21 D(5,4,6,9) -84.2757 -60.6126 -80.5972 estimate D2E/DX2 ! ! D22 D(4,6,9,10) -120.6748 -120.3965 -115.0263 estimate D2E/DX2 ! ! D23 D(4,6,9,11) 122.0157 119.5945 122.1059 estimate D2E/DX2 ! ! D24 D(4,6,9,12) 0.708 0.0002 0.0 estimate D2E/DX2 ! ! D25 D(7,6,9,10) 118.0368 120.0091 122.8677 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 0.7272 0.0001 -0.0001 estimate D2E/DX2 ! ! D27 D(7,6,9,12) -120.5805 -119.5942 -122.106 estimate D2E/DX2 ! ! D28 D(8,6,9,10) 0.7264 0.0001 0.0004 estimate D2E/DX2 ! ! D29 D(8,6,9,11) -116.5832 -120.0089 -122.8674 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 122.1091 120.3968 115.0267 estimate D2E/DX2 ! ! D31 D(6,9,12,13) 95.6314 60.6128 80.5971 estimate D2E/DX2 ! ! D32 D(6,9,12,14) -84.3686 -118.5878 -98.5803 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 180.0 -179.0749 179.8961 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 0.0 1.7245 0.7187 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 0.0 -57.8832 -0.387 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 180.0 122.9162 -179.5643 estimate D2E/DX2 ! ! D37 D(9,12,14,1) 88.2345 98.5795 118.5886 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 0.0 -0.7188 -1.7237 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 180.0 179.5636 -122.9154 estimate D2E/DX2 ! ! D40 D(13,12,14,1) -91.7655 -80.5972 -60.6126 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 180.0 -179.8956 179.0752 estimate D2E/DX2 ! ! D42 D(13,12,14,16) 0.0 0.3869 57.8835 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.264668 0.870907 0.182708 2 1 0 0.265663 -0.201939 0.229843 3 1 0 0.267268 1.407370 1.111107 4 6 0 0.260179 1.535333 -1.036692 5 1 0 0.259380 2.610766 -1.023081 6 6 0 0.256655 0.901977 -2.272518 7 1 0 0.253241 1.461760 -3.187042 8 1 0 0.257254 -0.169333 -2.346791 9 6 0 -1.925452 1.046253 -2.460000 10 1 0 -1.925452 -0.025911 -2.520709 11 1 0 -1.925452 1.594420 -3.381540 12 6 0 -1.925452 1.695196 -1.232282 13 1 0 -1.925452 2.770716 -1.232282 14 6 0 -1.925452 1.046253 -0.004564 15 1 0 -1.925452 -0.025911 0.056145 16 1 0 -1.925452 1.594420 0.916976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073881 0.000000 3 H 1.072251 1.834803 0.000000 4 C 1.388675 2.149943 2.151619 0.000000 5 H 2.116852 3.079150 2.450098 1.075520 0.000000 6 C 2.455436 2.735054 3.421177 1.388675 2.116852 7 H 3.421177 3.800415 4.298516 2.151619 2.450098 8 H 2.735054 2.576854 3.800415 2.149943 3.079150 9 C 3.436755 3.687035 4.206095 2.653675 3.047283 10 H 3.592962 3.521010 4.477991 3.068676 3.737439 11 H 4.245464 4.590205 5.002688 3.206055 3.371763 12 C 2.734644 3.246216 3.222164 2.200181 2.378135 13 H 3.226158 3.971835 3.486862 2.518216 2.200646 14 C 2.205095 2.532571 2.486594 2.466064 2.873773 15 H 2.370006 2.205027 2.824050 2.899786 3.590305 16 H 2.420588 2.915483 2.209230 2.932114 3.093585 6 7 8 9 10 6 C 0.000000 7 H 1.072251 0.000000 8 H 1.073881 1.834803 0.000000 9 C 2.194894 2.334082 2.500934 0.000000 10 H 2.384149 2.721005 2.194316 1.073881 0.000000 11 H 2.543816 2.191377 2.990943 1.072251 1.834803 12 C 2.544186 2.936372 3.079416 1.388675 2.149943 13 H 3.055466 3.206424 3.827561 2.116852 3.079150 14 C 3.150559 3.879112 3.424599 2.455436 2.735054 15 H 3.323438 4.180685 3.249442 2.735054 2.576854 16 H 3.926059 4.648361 4.304324 3.421177 3.800415 11 12 13 14 15 11 H 0.000000 12 C 2.151619 0.000000 13 H 2.450098 1.075520 0.000000 14 C 3.421177 1.388675 2.116852 0.000000 15 H 3.800415 2.149943 3.079150 1.073881 0.000000 16 H 4.298516 2.151619 2.450098 1.072251 1.834803 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 -1.695917 0.352868 0.179140 2 1 0 -1.791930 0.423298 1.246399 3 1 0 -2.485418 -0.134916 -0.357962 4 6 0 -0.589347 0.875076 -0.477534 5 1 0 -0.546645 0.775543 -1.547586 6 6 0 0.465692 1.517395 0.157081 7 1 0 1.298722 1.903720 -0.396578 8 1 0 0.476568 1.645410 1.223250 9 6 0 1.675403 -0.312536 0.231324 10 1 0 1.674608 -0.191458 1.298357 11 1 0 2.512383 0.081126 -0.311094 12 6 0 0.629946 -0.955396 -0.418423 13 1 0 0.684226 -1.047728 -1.488597 14 6 0 -0.481012 -1.486834 0.223264 15 1 0 -0.588439 -1.423824 1.289899 16 1 0 -1.262663 -1.974615 -0.325202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6736260 4.0227342 2.5641099 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.3323244823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724758. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.526226789 A.U. after 15 cycles NFock= 15 Conv=0.89D-08 -V/T= 2.0007 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17592 -11.17368 -11.16561 -11.16309 -11.15717 Alpha occ. eigenvalues -- -11.15471 -1.11067 -1.02418 -0.95364 -0.87169 Alpha occ. eigenvalues -- -0.79241 -0.72185 -0.67774 -0.62432 -0.61936 Alpha occ. eigenvalues -- -0.57317 -0.55470 -0.52831 -0.51011 -0.50399 Alpha occ. eigenvalues -- -0.47879 -0.28339 -0.25790 Alpha virt. eigenvalues -- 0.12440 0.15824 0.24191 0.27120 0.29192 Alpha virt. eigenvalues -- 0.33781 0.34704 0.34818 0.35320 0.37275 Alpha virt. eigenvalues -- 0.39487 0.43262 0.44651 0.48991 0.54976 Alpha virt. eigenvalues -- 0.58403 0.63282 0.84314 0.86142 0.95022 Alpha virt. eigenvalues -- 0.95785 0.97999 0.99956 1.00681 1.02161 Alpha virt. eigenvalues -- 1.05711 1.07757 1.13847 1.18220 1.20734 Alpha virt. eigenvalues -- 1.28797 1.29554 1.31187 1.32930 1.34319 Alpha virt. eigenvalues -- 1.36685 1.38940 1.39536 1.41801 1.45394 Alpha virt. eigenvalues -- 1.49326 1.50578 1.57578 1.68448 1.71769 Alpha virt. eigenvalues -- 1.82287 1.93960 2.03937 2.27002 2.74841 Alpha virt. eigenvalues -- 3.07809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345127 0.399691 0.395137 0.464607 -0.038503 -0.087836 2 H 0.399691 0.455588 -0.020197 -0.052971 0.001786 0.001984 3 H 0.395137 -0.020197 0.454222 -0.048819 -0.000903 0.002426 4 C 0.464607 -0.052971 -0.048819 5.567342 0.409554 0.459771 5 H -0.038503 0.001786 -0.000903 0.409554 0.438980 -0.038454 6 C -0.087836 0.001984 0.002426 0.459771 -0.038454 5.413777 7 H 0.002403 0.000006 -0.000045 -0.048617 -0.000891 0.398536 8 H 0.001507 0.001328 0.000013 -0.054922 0.001807 0.402125 9 C -0.008573 0.000122 -0.000012 -0.048238 0.000387 0.013019 10 H 0.000211 -0.000004 -0.000002 0.000371 0.000017 -0.012819 11 H -0.000009 -0.000001 0.000000 0.001546 -0.000010 -0.008284 12 C -0.052440 0.001385 0.001188 -0.307080 -0.006080 -0.074178 13 H 0.000976 -0.000008 -0.000014 -0.004669 -0.000568 0.001158 14 C 0.007610 -0.008799 -0.008408 -0.075120 -0.000969 -0.028740 15 H -0.011736 -0.000924 0.000164 -0.000963 0.000057 0.001065 16 H -0.009878 0.000251 -0.001164 0.000082 0.000113 0.000158 7 8 9 10 11 12 1 C 0.002403 0.001507 -0.008573 0.000211 -0.000009 -0.052440 2 H 0.000006 0.001328 0.000122 -0.000004 -0.000001 0.001385 3 H -0.000045 0.000013 -0.000012 -0.000002 0.000000 0.001188 4 C -0.048617 -0.054922 -0.048238 0.000371 0.001546 -0.307080 5 H -0.000891 0.001807 0.000387 0.000017 -0.000010 -0.006080 6 C 0.398536 0.402125 0.013019 -0.012819 -0.008284 -0.074178 7 H 0.459346 -0.020336 -0.012155 0.000022 -0.001330 -0.000648 8 H -0.020336 0.464717 -0.008886 -0.000925 0.000208 0.001647 9 C -0.012155 -0.008886 5.338920 0.399583 0.395424 0.453462 10 H 0.000022 -0.000925 0.399583 0.452637 -0.020094 -0.051655 11 H -0.001330 0.000208 0.395424 -0.020094 0.455112 -0.048628 12 C -0.000648 0.001647 0.453462 -0.051655 -0.048628 5.599843 13 H 0.000040 -0.000007 -0.039761 0.001792 -0.001091 0.410208 14 C 0.000197 0.000762 -0.092617 0.002264 0.002405 0.473329 15 H -0.000009 -0.000006 0.001733 0.001193 0.000009 -0.052469 16 H -0.000003 -0.000004 0.002441 0.000001 -0.000044 -0.047887 13 14 15 16 1 C 0.000976 0.007610 -0.011736 -0.009878 2 H -0.000008 -0.008799 -0.000924 0.000251 3 H -0.000014 -0.008408 0.000164 -0.001164 4 C -0.004669 -0.075120 -0.000963 0.000082 5 H -0.000568 -0.000969 0.000057 0.000113 6 C 0.001158 -0.028740 0.001065 0.000158 7 H 0.000040 0.000197 -0.000009 -0.000003 8 H -0.000007 0.000762 -0.000006 -0.000004 9 C -0.039761 -0.092617 0.001733 0.002441 10 H 0.001792 0.002264 0.001193 0.000001 11 H -0.001091 0.002405 0.000009 -0.000044 12 C 0.410208 0.473329 -0.052469 -0.047887 13 H 0.446000 -0.039259 0.001831 -0.001100 14 C -0.039259 5.395140 0.400180 0.396460 15 H 0.001831 0.400180 0.461645 -0.020275 16 H -0.001100 0.396460 -0.020275 0.458169 Mulliken charges: 1 1 C -0.408296 2 H 0.220762 3 H 0.226414 4 C -0.261875 5 H 0.233677 6 C -0.443705 7 H 0.223484 8 H 0.210971 9 C -0.394850 10 H 0.227406 11 H 0.224786 12 C -0.299997 13 H 0.224473 14 C -0.424435 15 H 0.218505 16 H 0.222681 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038880 4 C -0.028198 6 C -0.009250 9 C 0.057341 12 C -0.075524 14 C 0.016751 Electronic spatial extent (au): = 559.7067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0600 Y= -0.0105 Z= 0.0112 Tot= 0.0620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4718 YY= -46.1441 ZZ= -35.4837 XY= 5.0740 XZ= -0.4376 YZ= 0.8491 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2281 YY= -6.4443 ZZ= 4.2162 XY= 5.0740 XZ= -0.4376 YZ= 0.8491 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4317 YYY= -0.5449 ZZZ= 1.0699 XYY= -0.5324 XXY= -0.0177 XXZ= -1.0607 XZZ= -0.1392 YZZ= 0.2305 YYZ= -0.3852 XYZ= -1.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.2731 YYYY= -354.1785 ZZZZ= -90.8650 XXXY= 22.2868 XXXZ= -2.3099 YYYX= 19.9012 YYYZ= 3.9297 ZZZX= -1.0090 ZZZY= 2.0081 XXYY= -117.5665 XXZZ= -72.8561 YYZZ= -67.9862 XXYZ= 1.4616 YYXZ= -0.6644 ZZXY= 2.4740 N-N= 2.333323244823D+02 E-N=-1.004933060547D+03 KE= 2.313686967809D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018588481 0.016485192 -0.030102201 2 1 0.008978661 0.001695396 -0.000539476 3 1 0.008932019 -0.000594915 -0.001565743 4 6 0.119599399 -0.032274808 0.001591243 5 1 -0.001193883 -0.002625361 0.001129323 6 6 -0.011211504 0.012487895 0.015668015 7 1 0.014957590 -0.000318041 0.002231245 8 1 0.010221243 0.001614436 0.000981612 9 6 0.023506885 0.008986985 0.029616080 10 1 -0.014419635 0.002204550 0.000237862 11 1 -0.007094109 -0.000423878 0.001521114 12 6 -0.118950661 -0.018128630 0.001945367 13 1 0.000793701 -0.001460619 -0.000775272 14 6 0.010096316 0.010332493 -0.018523565 15 1 -0.014384565 0.002069827 -0.001003148 16 1 -0.011242976 -0.000050523 -0.002412455 ------------------------------------------------------------------- Cartesian Forces: Max 0.119599399 RMS 0.027029696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065643377 RMS 0.016096891 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00757 0.01847 0.02239 0.02239 0.03568 Eigenvalues --- 0.03698 0.04326 0.05327 0.05782 0.05856 Eigenvalues --- 0.05979 0.06045 0.06518 0.07095 0.07869 Eigenvalues --- 0.07974 0.08089 0.08097 0.08266 0.08406 Eigenvalues --- 0.09086 0.10197 0.10568 0.12853 0.15996 Eigenvalues --- 0.16000 0.18081 0.22000 0.36541 0.36541 Eigenvalues --- 0.36743 0.36744 0.36744 0.36744 0.36945 Eigenvalues --- 0.36947 0.36947 0.36947 0.41819 0.44841 Eigenvalues --- 0.47058 0.475501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D28 D11 D26 D8 1 0.22839 0.22561 0.22545 0.22540 0.22527 D12 D9 D29 D10 D7 1 0.22499 0.22480 0.22262 0.20649 0.20631 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00295 -0.00295 0.00162 0.06518 2 R2 0.00403 -0.00403 -0.00003 0.01847 3 R3 0.04732 -0.04732 -0.00014 0.02239 4 R4 -0.58064 0.58064 0.00051 0.02239 5 R5 -0.00006 0.00006 0.00135 0.03568 6 R6 -0.05800 0.05800 0.03816 0.03698 7 R7 -0.00418 0.00418 -0.00707 0.04326 8 R8 -0.00309 0.00309 -0.00073 0.05327 9 R9 0.57879 -0.57879 -0.00051 0.05782 10 R10 -0.00309 0.00309 0.00365 0.05856 11 R11 -0.00418 0.00418 0.04610 0.05979 12 R12 -0.05123 0.05123 0.00509 0.06045 13 R13 -0.00006 0.00006 0.00010 0.00757 14 R14 0.06138 -0.06138 0.00314 0.07095 15 R15 0.00295 -0.00295 -0.00337 0.07869 16 R16 0.00403 -0.00403 -0.00337 0.07974 17 A1 -0.00759 0.00759 -0.00563 0.08089 18 A2 0.00560 -0.00560 0.00105 0.08097 19 A3 0.00100 -0.00100 -0.00008 0.08266 20 A4 0.00199 -0.00199 -0.00281 0.08406 21 A5 0.04072 -0.04072 -0.00588 0.09086 22 A6 0.10060 -0.10060 -0.00380 0.10197 23 A7 -0.00688 0.00688 -0.02612 0.10568 24 A8 -0.00542 0.00542 0.00697 0.12853 25 A9 0.01229 -0.01229 0.00020 0.15996 26 A10 -0.00396 0.00396 -0.00098 0.16000 27 A11 -0.00141 0.00141 -0.01638 0.18081 28 A12 -0.11576 0.11576 -0.00232 0.22000 29 A13 0.00537 -0.00537 -0.00089 0.36541 30 A14 -0.03364 0.03364 -0.00120 0.36541 31 A15 0.00181 -0.00181 -0.00006 0.36743 32 A16 0.00258 -0.00258 -0.00106 0.36744 33 A17 -0.04302 0.04302 -0.00055 0.36744 34 A18 -0.10532 0.10532 -0.00153 0.36744 35 A19 0.00486 -0.00486 -0.00001 0.36945 36 A20 -0.01514 0.01514 -0.00112 0.36947 37 A21 0.01028 -0.01028 -0.00128 0.36947 38 A22 0.00680 -0.00680 -0.00076 0.36947 39 A23 0.00556 -0.00556 0.00242 0.41819 40 A24 -0.01236 0.01236 -0.00364 0.44841 41 A25 0.12112 -0.12112 -0.00150 0.47058 42 A26 -0.00754 0.00754 -0.02946 0.47550 43 A27 0.03356 -0.03356 0.000001000.00000 44 A28 0.01246 -0.01246 0.000001000.00000 45 A29 -0.00900 0.00900 0.000001000.00000 46 A30 -0.00346 0.00346 0.000001000.00000 47 D1 0.00208 -0.00208 0.000001000.00000 48 D2 0.00408 -0.00408 0.000001000.00000 49 D3 -0.16841 0.16841 0.000001000.00000 50 D4 -0.16641 0.16641 0.000001000.00000 51 D5 -0.05891 0.05891 0.000001000.00000 52 D6 -0.05691 0.05691 0.000001000.00000 53 D7 -0.00816 0.00816 0.000001000.00000 54 D8 0.00001 -0.00001 0.000001000.00000 55 D9 -0.00664 0.00664 0.000001000.00000 56 D10 -0.00526 0.00526 0.000001000.00000 57 D11 0.00291 -0.00291 0.000001000.00000 58 D12 -0.00374 0.00374 0.000001000.00000 59 D13 0.00029 -0.00029 0.000001000.00000 60 D14 0.00846 -0.00846 0.000001000.00000 61 D15 0.00181 -0.00181 0.000001000.00000 62 D16 -0.17422 0.17422 0.000001000.00000 63 D17 0.00436 -0.00436 0.000001000.00000 64 D18 -0.06442 0.06442 0.000001000.00000 65 D19 -0.17222 0.17222 0.000001000.00000 66 D20 0.00636 -0.00636 0.000001000.00000 67 D21 -0.06242 0.06242 0.000001000.00000 68 D22 0.00969 -0.00969 0.000001000.00000 69 D23 0.00401 -0.00401 0.000001000.00000 70 D24 0.00462 -0.00462 0.000001000.00000 71 D25 0.00170 -0.00170 0.000001000.00000 72 D26 -0.00398 0.00398 0.000001000.00000 73 D27 -0.00337 0.00337 0.000001000.00000 74 D28 -0.00318 0.00318 0.000001000.00000 75 D29 -0.00886 0.00886 0.000001000.00000 76 D30 -0.00824 0.00824 0.000001000.00000 77 D31 0.05558 -0.05558 0.000001000.00000 78 D32 0.05373 -0.05373 0.000001000.00000 79 D33 -0.00412 0.00412 0.000001000.00000 80 D34 -0.00597 0.00597 0.000001000.00000 81 D35 0.16995 -0.16995 0.000001000.00000 82 D36 0.16809 -0.16809 0.000001000.00000 83 D37 0.05857 -0.05857 0.000001000.00000 84 D38 -0.00646 0.00646 0.000001000.00000 85 D39 0.17132 -0.17132 0.000001000.00000 86 D40 0.05671 -0.05671 0.000001000.00000 87 D41 -0.00831 0.00831 0.000001000.00000 88 D42 0.16946 -0.16946 0.000001000.00000 RFO step: Lambda0=6.521864016D-02 Lambda=-4.68601143D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.009 Iteration 1 RMS(Cart)= 0.03453202 RMS(Int)= 0.00069620 Iteration 2 RMS(Cart)= 0.00110861 RMS(Int)= 0.00022314 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00022314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02934 -0.00171 0.00000 0.00101 0.00101 2.03035 R2 2.02626 -0.00163 0.00000 0.00138 0.00138 2.02765 R3 2.62422 -0.03521 0.00000 0.01619 0.01616 2.64038 R4 4.16703 0.06564 0.00000 -0.19941 -0.19940 3.96763 R5 2.03244 -0.00261 0.00000 -0.00005 -0.00005 2.03239 R6 2.62422 -0.02789 0.00000 -0.02043 -0.02042 2.60379 R7 2.02626 -0.00212 0.00000 -0.00148 -0.00148 2.02478 R8 2.02934 -0.00167 0.00000 -0.00109 -0.00109 2.02825 R9 4.14775 0.06461 0.00000 0.20405 0.20405 4.35179 R10 2.02934 -0.00221 0.00000 -0.00110 -0.00110 2.02824 R11 2.02626 -0.00152 0.00000 -0.00147 -0.00147 2.02479 R12 2.62422 -0.02789 0.00000 -0.01805 -0.01805 2.60617 R13 2.03244 -0.00146 0.00000 -0.00004 -0.00004 2.03240 R14 2.62422 -0.02695 0.00000 0.02112 0.02115 2.64536 R15 2.02934 -0.00212 0.00000 0.00100 0.00100 2.03034 R16 2.02626 -0.00210 0.00000 0.00138 0.00138 2.02764 A1 2.05085 0.00054 0.00000 -0.00263 -0.00291 2.04794 A2 2.11361 -0.00344 0.00000 0.00192 0.00148 2.11508 A3 1.65499 -0.01583 0.00000 0.00007 0.00004 1.65503 A4 2.11873 0.00290 0.00000 0.00071 -0.00007 2.11866 A5 1.60696 0.00389 0.00000 0.01441 0.01443 1.62139 A6 1.45470 0.02855 0.00000 0.03591 0.03585 1.49055 A7 2.05704 -0.00229 0.00000 -0.00244 -0.00246 2.05459 A8 2.16910 0.00223 0.00000 -0.00183 -0.00181 2.16729 A9 2.05704 0.00006 0.00000 0.00428 0.00426 2.06131 A10 2.11873 -0.00087 0.00000 -0.00139 -0.00218 2.11655 A11 2.11361 0.00070 0.00000 -0.00051 -0.00098 2.11263 A12 1.61937 0.00419 0.00000 -0.03987 -0.03987 1.57951 A13 2.05085 0.00017 0.00000 0.00189 0.00162 2.05247 A14 1.46024 0.02204 0.00000 -0.01113 -0.01112 1.44911 A15 1.63105 -0.01156 0.00000 0.00040 0.00032 1.63137 A16 1.50996 -0.01055 0.00000 0.00078 0.00072 1.51068 A17 1.67802 0.00151 0.00000 -0.01481 -0.01475 1.66327 A18 1.52598 0.02722 0.00000 -0.03578 -0.03583 1.49015 A19 2.05085 0.00050 0.00000 0.00170 0.00144 2.05228 A20 2.11361 0.00025 0.00000 -0.00526 -0.00569 2.10791 A21 2.11873 -0.00075 0.00000 0.00356 0.00280 2.12153 A22 2.05704 0.00078 0.00000 0.00238 0.00239 2.05944 A23 2.16910 -0.00314 0.00000 0.00188 0.00185 2.17095 A24 2.05704 0.00236 0.00000 -0.00426 -0.00424 2.05280 A25 1.68328 0.00221 0.00000 0.04254 0.04258 1.72585 A26 1.48650 -0.00686 0.00000 -0.00272 -0.00282 1.48368 A27 1.53845 0.01912 0.00000 0.01215 0.01217 1.55062 A28 2.11361 0.00224 0.00000 0.00435 0.00386 2.11747 A29 2.11873 -0.00347 0.00000 -0.00316 -0.00403 2.11470 A30 2.05085 0.00123 0.00000 -0.00118 -0.00146 2.04939 D1 3.14159 0.00438 0.00000 0.00106 0.00107 -3.14053 D2 0.00000 0.02506 0.00000 0.00278 0.00279 0.00279 D3 0.00000 -0.01626 0.00000 -0.05931 -0.05931 -0.05931 D4 3.14159 0.00442 0.00000 -0.05759 -0.05759 3.08401 D5 1.54227 0.00546 0.00000 -0.02038 -0.02041 1.52186 D6 -1.59932 0.02614 0.00000 -0.01866 -0.01869 -1.61802 D7 -2.09573 -0.00244 0.00000 -0.00289 -0.00281 -2.09854 D8 0.01273 -0.00081 0.00000 -0.00005 -0.00004 0.01270 D9 2.06880 -0.00117 0.00000 -0.00239 -0.00264 2.06616 D10 2.13096 -0.00208 0.00000 -0.00189 -0.00159 2.12938 D11 -2.04376 -0.00045 0.00000 0.00095 0.00118 -2.04257 D12 0.01231 -0.00081 0.00000 -0.00139 -0.00142 0.01089 D13 0.01264 -0.00373 0.00000 0.00008 0.00009 0.01273 D14 2.12110 -0.00210 0.00000 0.00291 0.00286 2.12396 D15 -2.10602 -0.00246 0.00000 0.00057 0.00025 -2.10576 D16 3.14159 -0.00683 0.00000 -0.06108 -0.06106 3.08053 D17 0.00000 -0.02429 0.00000 0.00016 0.00012 0.00012 D18 1.67070 -0.03521 0.00000 -0.02379 -0.02381 1.64689 D19 0.00000 0.01386 0.00000 -0.05936 -0.05934 -0.05934 D20 3.14159 -0.00360 0.00000 0.00188 0.00184 -3.13975 D21 -1.47089 -0.01452 0.00000 -0.02207 -0.02209 -1.49297 D22 -2.10617 -0.00084 0.00000 0.00335 0.00338 -2.10280 D23 2.12958 -0.00038 0.00000 0.00138 0.00163 2.13121 D24 0.01236 -0.00233 0.00000 0.00153 0.00147 0.01383 D25 2.06013 0.00068 0.00000 0.00063 0.00041 2.06054 D26 0.01269 0.00115 0.00000 -0.00134 -0.00134 0.01136 D27 -2.10453 -0.00080 0.00000 -0.00120 -0.00150 -2.10603 D28 0.01268 -0.00081 0.00000 -0.00112 -0.00110 0.01158 D29 -2.03476 -0.00034 0.00000 -0.00309 -0.00284 -2.03760 D30 2.13121 -0.00229 0.00000 -0.00294 -0.00301 2.12820 D31 1.66908 0.00251 0.00000 0.01938 0.01930 1.68839 D32 -1.47251 0.02318 0.00000 0.01976 0.01968 -1.45283 D33 3.14159 0.00673 0.00000 -0.00101 -0.00097 3.14063 D34 0.00000 0.02740 0.00000 -0.00063 -0.00059 -0.00059 D35 0.00000 -0.01582 0.00000 0.05846 0.05847 0.05847 D36 3.14159 0.00485 0.00000 0.05884 0.05885 -3.08274 D37 1.53998 -0.03237 0.00000 0.01909 0.01916 1.55914 D38 0.00000 -0.02588 0.00000 -0.00367 -0.00369 -0.00369 D39 3.14159 -0.00893 0.00000 0.05912 0.05907 -3.08253 D40 -1.60161 -0.01170 0.00000 0.01947 0.01953 -1.58208 D41 3.14159 -0.00520 0.00000 -0.00329 -0.00332 3.13828 D42 0.00000 0.01174 0.00000 0.05950 0.05944 0.05944 Item Value Threshold Converged? Maximum Force 0.065643 0.000450 NO RMS Force 0.016097 0.000300 NO Maximum Displacement 0.104107 0.001800 NO RMS Displacement 0.034917 0.001200 NO Predicted change in Energy= 3.700403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212046 0.870179 0.181514 2 1 0 0.211132 -0.203031 0.232364 3 1 0 0.228000 1.407478 1.110142 4 6 0 0.262511 1.536301 -1.045670 5 1 0 0.261727 2.611702 -1.031539 6 6 0 0.311078 0.903269 -2.268549 7 1 0 0.292868 1.459761 -3.183990 8 1 0 0.312345 -0.167803 -2.337710 9 6 0 -1.979007 1.052593 -2.459397 10 1 0 -1.979313 -0.019199 -2.516267 11 1 0 -1.966077 1.598403 -3.381340 12 6 0 -1.927067 1.694507 -1.239877 13 1 0 -1.928119 2.769996 -1.234991 14 6 0 -1.872445 1.040023 -0.003637 15 1 0 -1.871415 -0.032443 0.060996 16 1 0 -1.887576 1.590543 0.917226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074414 0.000000 3 H 1.072984 1.834262 0.000000 4 C 1.397228 2.159002 2.159934 0.000000 5 H 2.122939 3.085893 2.457253 1.075494 0.000000 6 C 2.452287 2.736504 3.417116 1.377868 2.109828 7 H 3.417712 3.800399 4.294940 2.139904 2.441512 8 H 2.726529 2.572308 3.791611 2.139117 3.071529 9 C 3.436336 3.690377 4.211702 2.693882 3.080664 10 H 3.587628 3.519492 4.478670 3.099679 3.761426 11 H 4.238922 4.587402 5.002383 3.228902 3.392852 12 C 2.697346 3.215593 3.201451 2.203859 2.382324 13 H 3.193133 3.945684 3.464817 2.521251 2.204966 14 C 2.099579 2.437657 2.405700 2.426965 2.842789 15 H 2.273776 2.096537 2.753474 2.870419 3.568673 16 H 2.338506 2.844384 2.132227 2.911834 3.075703 6 7 8 9 10 6 C 0.000000 7 H 1.071470 0.000000 8 H 1.073303 1.834539 0.000000 9 C 2.302870 2.419139 2.598936 0.000000 10 H 2.481573 2.792129 2.303403 1.073300 0.000000 11 H 2.628108 2.271783 3.065918 1.071473 1.834438 12 C 2.587183 2.960201 3.112620 1.379123 2.137450 13 H 3.093043 3.232351 3.855688 2.109795 3.069837 14 C 3.149016 3.870324 3.417609 2.458104 2.728862 15 H 3.326501 4.176209 3.246678 2.746135 2.579555 16 H 3.931359 4.646655 4.304189 3.420429 3.793226 11 12 13 14 15 11 H 0.000000 12 C 2.143973 0.000000 13 H 2.445585 1.075501 0.000000 14 C 3.424826 1.399866 2.124180 0.000000 15 H 3.810288 2.162805 3.088116 1.074412 0.000000 16 H 4.299289 2.159968 2.454545 1.072981 1.835068 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 -1.674901 0.287619 0.180105 2 1 0 -1.777979 0.349508 1.247771 3 1 0 -2.463620 -0.195342 -0.363922 4 6 0 -0.591465 0.875851 -0.477464 5 1 0 -0.544165 0.780608 -1.547688 6 6 0 0.417549 1.566243 0.157967 7 1 0 1.256120 1.951643 -0.386379 8 1 0 0.418288 1.688399 1.224296 9 6 0 1.702589 -0.343175 0.235484 10 1 0 1.693322 -0.228323 1.302581 11 1 0 2.531149 0.073333 -0.301231 12 6 0 0.648271 -0.945299 -0.418612 13 1 0 0.703776 -1.036272 -1.488820 14 6 0 -0.493375 -1.447565 0.216996 15 1 0 -0.609384 -1.390771 1.283616 16 1 0 -1.259517 -1.954833 -0.337074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6722089 4.0191676 2.5622056 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.3571616371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001681 0.001621 -0.005471 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724741. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.530149407 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0006 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 -0.041666137 0.011181768 -0.014921437 2 1 0.013522403 0.002346081 -0.000864628 3 1 0.013035313 -0.001165166 -0.002005059 4 6 0.121176477 -0.030113353 -0.028753689 5 1 -0.001342915 -0.002479708 0.001172094 6 6 0.006723036 0.018100652 0.032264684 7 1 0.009514453 -0.000100735 0.001396741 8 1 0.006588288 0.000726916 0.000353644 9 6 0.004418531 0.017703726 0.042119199 10 1 -0.008797857 0.001449728 -0.000353858 11 1 -0.005480302 0.000144076 0.000936909 12 6 -0.112715249 -0.017676577 -0.027834838 13 1 0.000874776 -0.001446675 -0.000645484 14 6 0.032615334 -0.000817245 0.001881573 15 1 -0.021552446 0.002648332 -0.001815837 16 1 -0.016913705 -0.000501818 -0.002930014 ------------------------------------------------------------------- Cartesian Forces: Max 0.121176477 RMS 0.028238444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071202072 RMS 0.016128651 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.05841 0.00756 0.01841 0.02202 0.02239 Eigenvalues --- 0.03545 0.03713 0.04338 0.05279 0.05449 Eigenvalues --- 0.05824 0.05963 0.06052 0.06988 0.07785 Eigenvalues --- 0.07971 0.08099 0.08168 0.08208 0.08521 Eigenvalues --- 0.09046 0.10291 0.10585 0.12864 0.15995 Eigenvalues --- 0.16000 0.18105 0.21968 0.36541 0.36541 Eigenvalues --- 0.36737 0.36744 0.36744 0.36744 0.36944 Eigenvalues --- 0.36947 0.36947 0.36947 0.40525 0.41840 Eigenvalues --- 0.44852 0.475381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D42 D3 1 0.60044 -0.55245 0.19591 0.19482 -0.19462 D4 D16 D19 D35 D36 1 -0.19198 -0.14662 -0.14395 0.14202 0.14092 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00482 0.00482 0.01981 -0.05841 2 R2 0.00606 0.00606 -0.00011 0.00756 3 R3 0.05019 0.05019 -0.00012 0.01841 4 R4 -0.55245 -0.55245 0.00094 0.02202 5 R5 0.00154 0.00154 0.00015 0.02239 6 R6 -0.05469 -0.05469 0.00043 0.03545 7 R7 -0.00210 -0.00210 0.03741 0.03713 8 R8 -0.00118 -0.00118 -0.00686 0.04338 9 R9 0.60044 0.60044 0.00409 0.05279 10 R10 -0.00118 -0.00118 -0.01261 0.05449 11 R11 -0.00210 -0.00210 -0.00202 0.05824 12 R12 -0.04795 -0.04795 0.04268 0.05963 13 R13 0.00154 0.00154 0.00342 0.06052 14 R14 0.06364 0.06364 0.00116 0.06988 15 R15 0.00482 0.00482 -0.00670 0.07785 16 R16 0.00606 0.00606 0.00014 0.07971 17 A1 -0.00979 -0.00979 0.00099 0.08099 18 A2 0.00211 0.00211 -0.00268 0.08168 19 A3 0.01651 0.01651 -0.00083 0.08208 20 A4 -0.00215 -0.00215 0.00382 0.08521 21 A5 0.05145 0.05145 -0.00190 0.09046 22 A6 0.09768 0.09768 -0.00625 0.10291 23 A7 -0.00704 -0.00704 -0.02530 0.10585 24 A8 -0.00496 -0.00496 0.00553 0.12864 25 A9 0.01200 0.01200 0.00028 0.15995 26 A10 -0.00814 -0.00814 0.00093 0.16000 27 A11 -0.00559 -0.00559 -0.01746 0.18105 28 A12 -0.12656 -0.12656 -0.00208 0.21968 29 A13 0.00616 0.00616 -0.00112 0.36541 30 A14 -0.01468 -0.01468 -0.00099 0.36541 31 A15 0.01842 0.01842 -0.00177 0.36737 32 A16 0.02572 0.02572 -0.00019 0.36744 33 A17 -0.03531 -0.03531 0.00018 0.36744 34 A18 -0.11132 -0.11132 -0.00152 0.36744 35 A19 0.00398 0.00398 -0.00144 0.36944 36 A20 -0.01715 -0.01715 -0.00003 0.36947 37 A21 0.00605 0.00605 0.00025 0.36947 38 A22 0.00618 0.00618 -0.00133 0.36947 39 A23 0.00668 0.00668 0.01559 0.40525 40 A24 -0.01286 -0.01286 -0.00033 0.41840 41 A25 0.10507 0.10507 0.00330 0.44852 42 A26 0.01723 0.01723 -0.02837 0.47538 43 A27 0.04801 0.04801 0.000001000.00000 44 A28 0.00665 0.00665 0.000001000.00000 45 A29 -0.01479 -0.01479 0.000001000.00000 46 A30 -0.00241 -0.00241 0.000001000.00000 47 D1 0.00346 0.00346 0.000001000.00000 48 D2 0.00610 0.00610 0.000001000.00000 49 D3 -0.19462 -0.19462 0.000001000.00000 50 D4 -0.19198 -0.19198 0.000001000.00000 51 D5 -0.07455 -0.07455 0.000001000.00000 52 D6 -0.07191 -0.07191 0.000001000.00000 53 D7 -0.00704 -0.00704 0.000001000.00000 54 D8 0.00109 0.00109 0.000001000.00000 55 D9 -0.00777 -0.00777 0.000001000.00000 56 D10 -0.00512 -0.00512 0.000001000.00000 57 D11 0.00300 0.00300 0.000001000.00000 58 D12 -0.00585 -0.00585 0.000001000.00000 59 D13 -0.00072 -0.00072 0.000001000.00000 60 D14 0.00740 0.00740 0.000001000.00000 61 D15 -0.00145 -0.00145 0.000001000.00000 62 D16 -0.14662 -0.14662 0.000001000.00000 63 D17 0.00268 0.00268 0.000001000.00000 64 D18 -0.05258 -0.05258 0.000001000.00000 65 D19 -0.14395 -0.14395 0.000001000.00000 66 D20 0.00535 0.00535 0.000001000.00000 67 D21 -0.04991 -0.04991 0.000001000.00000 68 D22 0.01156 0.01156 0.000001000.00000 69 D23 0.00498 0.00498 0.000001000.00000 70 D24 0.00417 0.00417 0.000001000.00000 71 D25 0.00136 0.00136 0.000001000.00000 72 D26 -0.00522 -0.00522 0.000001000.00000 73 D27 -0.00604 -0.00604 0.000001000.00000 74 D28 -0.00281 -0.00281 0.000001000.00000 75 D29 -0.00939 -0.00939 0.000001000.00000 76 D30 -0.01021 -0.01021 0.000001000.00000 77 D31 0.03233 0.03233 0.000001000.00000 78 D32 0.03123 0.03123 0.000001000.00000 79 D33 -0.00270 -0.00270 0.000001000.00000 80 D34 -0.00380 -0.00380 0.000001000.00000 81 D35 0.14202 0.14202 0.000001000.00000 82 D36 0.14092 0.14092 0.000001000.00000 83 D37 0.07708 0.07708 0.000001000.00000 84 D38 -0.00807 -0.00807 0.000001000.00000 85 D39 0.19591 0.19591 0.000001000.00000 86 D40 0.07599 0.07599 0.000001000.00000 87 D41 -0.00916 -0.00916 0.000001000.00000 88 D42 0.19482 0.19482 0.000001000.00000 RFO step: Lambda0=6.084761277D-03 Lambda=-4.54830523D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.05701312 RMS(Int)= 0.00694664 Iteration 2 RMS(Cart)= 0.00964917 RMS(Int)= 0.00046670 Iteration 3 RMS(Cart)= 0.00002079 RMS(Int)= 0.00046657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03035 -0.00240 0.00000 -0.00252 -0.00252 2.02783 R2 2.02765 -0.00212 0.00000 -0.00255 -0.00255 2.02509 R3 2.64038 -0.01423 0.00000 -0.01560 -0.01578 2.62460 R4 3.96763 0.05471 0.00000 0.26658 0.26656 4.23419 R5 2.03239 -0.00246 0.00000 -0.00197 -0.00197 2.03042 R6 2.60379 -0.04448 0.00000 -0.01445 -0.01473 2.58906 R7 2.02478 -0.00141 0.00000 -0.00056 -0.00056 2.02422 R8 2.02825 -0.00074 0.00000 -0.00029 -0.00029 2.02796 R9 4.35179 0.07120 0.00000 0.05931 0.05933 4.41112 R10 2.02824 -0.00143 0.00000 -0.00075 -0.00075 2.02749 R11 2.02479 -0.00080 0.00000 -0.00015 -0.00015 2.02464 R12 2.60617 -0.04515 0.00000 -0.01506 -0.01477 2.59139 R13 2.03240 -0.00145 0.00000 -0.00127 -0.00127 2.03113 R14 2.64536 -0.00601 0.00000 -0.01622 -0.01605 2.62931 R15 2.03034 -0.00277 0.00000 -0.00277 -0.00277 2.02757 R16 2.02764 -0.00253 0.00000 -0.00283 -0.00283 2.02481 A1 2.04794 0.00084 0.00000 0.00235 0.00223 2.05017 A2 2.11508 -0.00470 0.00000 -0.00566 -0.00568 2.10941 A3 1.65503 -0.01381 0.00000 -0.01538 -0.01520 1.63982 A4 2.11866 0.00251 0.00000 0.00124 0.00067 2.11933 A5 1.62139 0.00419 0.00000 0.00631 0.00656 1.62795 A6 1.49055 0.03163 0.00000 0.04284 0.04241 1.53296 A7 2.05459 -0.00251 0.00000 -0.00237 -0.00282 2.05177 A8 2.16729 0.00242 0.00000 0.00488 0.00392 2.17121 A9 2.06131 0.00006 0.00000 -0.00261 -0.00306 2.05825 A10 2.11655 -0.00106 0.00000 0.00074 -0.00127 2.11528 A11 2.11263 0.00189 0.00000 0.00321 0.00296 2.11559 A12 1.57951 0.00195 0.00000 0.05012 0.04981 1.62931 A13 2.05247 -0.00027 0.00000 -0.00007 -0.00024 2.05222 A14 1.44911 0.02020 0.00000 0.03626 0.03652 1.48563 A15 1.63137 -0.01306 0.00000 -0.02298 -0.02298 1.60839 A16 1.51068 -0.01223 0.00000 -0.01918 -0.01943 1.49125 A17 1.66327 0.00162 0.00000 0.01881 0.01869 1.68196 A18 1.49015 0.02426 0.00000 0.07502 0.07533 1.56549 A19 2.05228 0.00018 0.00000 -0.00056 -0.00100 2.05129 A20 2.10791 0.00045 0.00000 0.00638 0.00585 2.11376 A21 2.12153 0.00021 0.00000 -0.00139 -0.00379 2.11774 A22 2.05944 0.00074 0.00000 -0.00042 -0.00114 2.05829 A23 2.17095 -0.00272 0.00000 -0.00461 -0.00475 2.16620 A24 2.05280 0.00197 0.00000 0.00500 0.00426 2.05706 A25 1.72585 0.00168 0.00000 0.00287 0.00296 1.72882 A26 1.48368 -0.00113 0.00000 0.00299 0.00308 1.48676 A27 1.55062 0.02092 0.00000 0.02472 0.02458 1.57520 A28 2.11747 0.00106 0.00000 -0.00371 -0.00382 2.11365 A29 2.11470 -0.00422 0.00000 -0.00014 -0.00036 2.11434 A30 2.04939 0.00187 0.00000 0.00200 0.00178 2.05118 D1 -3.14053 0.00732 0.00000 0.02971 0.02958 -3.11094 D2 0.00279 0.02806 0.00000 0.09659 0.09656 0.09935 D3 -0.05931 -0.01981 0.00000 -0.01179 -0.01174 -0.07104 D4 3.08401 0.00093 0.00000 0.05509 0.05525 3.13925 D5 1.52186 0.00420 0.00000 0.02163 0.02177 1.54363 D6 -1.61802 0.02494 0.00000 0.08851 0.08875 -1.52926 D7 -2.09854 -0.00165 0.00000 0.00016 0.00024 -2.09830 D8 0.01270 -0.00073 0.00000 -0.00323 -0.00323 0.00946 D9 2.06616 -0.00106 0.00000 -0.00412 -0.00409 2.06207 D10 2.12938 -0.00160 0.00000 -0.00142 -0.00123 2.12815 D11 -2.04257 -0.00069 0.00000 -0.00481 -0.00470 -2.04727 D12 0.01089 -0.00101 0.00000 -0.00570 -0.00555 0.00533 D13 0.01273 -0.00418 0.00000 -0.00270 -0.00281 0.00992 D14 2.12396 -0.00327 0.00000 -0.00609 -0.00629 2.11768 D15 -2.10576 -0.00359 0.00000 -0.00699 -0.00714 -2.11290 D16 3.08053 -0.01081 0.00000 -0.00682 -0.00699 3.07354 D17 0.00012 -0.02179 0.00000 -0.08354 -0.08359 -0.08347 D18 1.64689 -0.03576 0.00000 -0.07994 -0.07996 1.56693 D19 -0.05934 0.01000 0.00000 0.06030 0.06022 0.00089 D20 -3.13975 -0.00098 0.00000 -0.01643 -0.01637 3.12706 D21 -1.49297 -0.01496 0.00000 -0.01282 -0.01275 -1.50572 D22 -2.10280 -0.00235 0.00000 -0.00761 -0.00696 -2.10976 D23 2.13121 -0.00160 0.00000 -0.00527 -0.00394 2.12727 D24 0.01383 -0.00319 0.00000 -0.00761 -0.00740 0.00643 D25 2.06054 0.00029 0.00000 0.00091 0.00021 2.06075 D26 0.01136 0.00104 0.00000 0.00325 0.00323 0.01459 D27 -2.10603 -0.00054 0.00000 0.00090 -0.00022 -2.10625 D28 0.01158 -0.00092 0.00000 -0.00164 -0.00170 0.00988 D29 -2.03760 -0.00017 0.00000 0.00070 0.00132 -2.03628 D30 2.12820 -0.00176 0.00000 -0.00165 -0.00214 2.12606 D31 1.68839 0.00319 0.00000 -0.00248 -0.00245 1.68594 D32 -1.45283 0.02213 0.00000 0.06016 0.06003 -1.39280 D33 3.14063 0.00354 0.00000 0.01976 0.01995 -3.12261 D34 -0.00059 0.02248 0.00000 0.08240 0.08242 0.08183 D35 0.05847 -0.01351 0.00000 -0.07042 -0.07032 -0.01185 D36 -3.08274 0.00543 0.00000 -0.00778 -0.00785 -3.09059 D37 1.55914 -0.02899 0.00000 -0.09375 -0.09360 1.46554 D38 -0.00369 -0.02883 0.00000 -0.09847 -0.09843 -0.10213 D39 -3.08253 -0.00399 0.00000 -0.06270 -0.06265 3.13801 D40 -1.58208 -0.01011 0.00000 -0.03133 -0.03116 -1.61324 D41 3.13828 -0.00995 0.00000 -0.03605 -0.03600 3.10228 D42 0.05944 0.01489 0.00000 -0.00027 -0.00021 0.05923 Item Value Threshold Converged? Maximum Force 0.071202 0.000450 NO RMS Force 0.016129 0.000300 NO Maximum Displacement 0.271144 0.001800 NO RMS Displacement 0.064273 0.001200 NO Predicted change in Energy=-4.479756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273607 0.871426 0.170606 2 1 0 0.260515 -0.200395 0.220950 3 1 0 0.304660 1.409402 1.096896 4 6 0 0.367418 1.526174 -1.050659 5 1 0 0.405210 2.599880 -1.037428 6 6 0 0.337284 0.900092 -2.268942 7 1 0 0.351686 1.460894 -3.181467 8 1 0 0.312546 -0.170163 -2.343761 9 6 0 -1.985309 1.053994 -2.444102 10 1 0 -1.966014 -0.017013 -2.504830 11 1 0 -1.999026 1.602029 -3.364619 12 6 0 -2.026961 1.694306 -1.232183 13 1 0 -2.062808 2.768534 -1.231299 14 6 0 -1.953474 1.045166 -0.003715 15 1 0 -1.951255 -0.026006 0.057895 16 1 0 -1.987390 1.593959 0.915933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073083 0.000000 3 H 1.071633 1.833215 0.000000 4 C 1.388878 2.146964 2.151643 0.000000 5 H 2.112870 3.073434 2.445953 1.074453 0.000000 6 C 2.440547 2.723330 3.404311 1.370074 2.100125 7 H 3.404403 3.787431 4.278931 2.131866 2.428386 8 H 2.721849 2.565417 3.785922 2.133701 3.064022 9 C 3.460163 3.704014 4.231895 2.774880 3.175386 10 H 3.600441 3.524334 4.490328 3.152926 3.824148 11 H 4.265730 4.605492 5.024857 3.310623 3.491687 12 C 2.817367 3.306665 3.307905 2.407129 2.602585 13 H 3.320119 4.039975 3.587846 2.735341 2.481360 14 C 2.240638 2.550224 2.538342 2.591138 3.008170 15 H 2.401686 2.224618 2.868636 3.002398 3.694312 16 H 2.487905 2.959017 2.306578 3.068745 3.248389 6 7 8 9 10 6 C 0.000000 7 H 1.071171 0.000000 8 H 1.073151 1.834019 0.000000 9 C 2.334267 2.484113 2.605526 0.000000 10 H 2.490362 2.830862 2.289374 1.072901 0.000000 11 H 2.674241 2.362056 3.086451 1.071392 1.833474 12 C 2.700981 3.084177 3.191417 1.371306 2.133531 13 H 3.213755 3.367916 3.939013 2.101558 3.064396 14 C 3.224883 3.947746 3.476735 2.440611 2.717343 15 H 3.392527 4.243568 3.303563 2.725353 2.562783 16 H 4.003622 4.719922 4.362045 3.403146 3.781178 11 12 13 14 15 11 H 0.000000 12 C 2.134614 0.000000 13 H 2.432253 1.074826 0.000000 14 C 3.407029 1.391372 2.118705 0.000000 15 H 3.790301 2.151629 3.079597 1.072945 0.000000 16 H 4.280575 2.150823 2.448656 1.071483 1.833527 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 -1.711266 -0.242739 0.180249 2 1 0 -1.814037 -0.231066 1.248335 3 1 0 -2.304909 -0.948349 -0.365737 4 6 0 -0.928411 0.702059 -0.470502 5 1 0 -0.885876 0.658677 -1.543236 6 6 0 -0.149616 1.632708 0.165479 7 1 0 0.482329 2.298205 -0.386940 8 1 0 -0.161094 1.730805 1.234076 9 6 0 1.715998 0.231061 0.226078 10 1 0 1.662216 0.347511 1.291284 11 1 0 2.373314 0.884798 -0.310992 12 6 0 0.996193 -0.742709 -0.417455 13 1 0 1.102031 -0.825185 -1.483874 14 6 0 0.083759 -1.583378 0.212351 15 1 0 -0.037848 -1.570162 1.278300 16 1 0 -0.456066 -2.327238 -0.338410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5242574 3.8124843 2.4303904 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7941489268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985524 -0.002409 -0.001871 -0.169507 Ang= -19.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724654. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.565827789 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0014 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 -0.036225844 0.011817508 -0.016989527 2 1 0.008200160 0.000683040 0.000154829 3 1 0.008510952 -0.000755057 -0.000775513 4 6 0.071673049 -0.020864249 -0.007169545 5 1 -0.002334118 -0.000115249 0.000559562 6 6 -0.011407809 0.011770472 0.012358415 7 1 0.010297550 -0.000957972 0.000337047 8 1 0.006267541 0.000454291 -0.000125876 9 6 0.018156960 0.007872416 0.022339893 10 1 -0.009135294 0.000932736 -0.000505806 11 1 -0.004663340 -0.000615932 0.000075478 12 6 -0.066842505 -0.014972246 -0.004123796 13 1 0.001833365 0.000058743 0.000203626 14 6 0.030435997 0.004348784 -0.004964467 15 1 -0.013774619 0.001146793 -0.000460996 16 1 -0.010992043 -0.000804078 -0.000913326 ------------------------------------------------------------------- Cartesian Forces: Max 0.071673049 RMS 0.017720558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032201190 RMS 0.008553064 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.06101 0.00705 0.01800 0.02234 0.02242 Eigenvalues --- 0.03529 0.03656 0.04625 0.05374 0.05512 Eigenvalues --- 0.05916 0.06012 0.06981 0.07810 0.07949 Eigenvalues --- 0.08094 0.08120 0.08156 0.08478 0.08716 Eigenvalues --- 0.09825 0.09933 0.13082 0.15957 0.15960 Eigenvalues --- 0.17969 0.18974 0.22484 0.36541 0.36568 Eigenvalues --- 0.36738 0.36744 0.36744 0.36750 0.36944 Eigenvalues --- 0.36947 0.36947 0.36959 0.40528 0.42298 Eigenvalues --- 0.45079 0.485331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D4 D42 1 0.58677 -0.57181 0.18368 -0.18088 0.18086 D3 D16 D19 D35 D36 1 -0.18083 -0.15964 -0.15900 0.15724 0.15504 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00391 0.00391 0.00886 -0.06101 2 R2 0.00507 0.00507 0.00012 0.00705 3 R3 0.05040 0.05040 -0.00009 0.01800 4 R4 -0.57181 -0.57181 0.00126 0.02234 5 R5 0.00077 0.00077 0.00052 0.02242 6 R6 -0.05446 -0.05446 0.01255 0.03529 7 R7 -0.00313 -0.00313 0.00489 0.03656 8 R8 -0.00213 -0.00213 -0.00132 0.04625 9 R9 0.58677 0.58677 -0.00084 0.05374 10 R10 -0.00212 -0.00212 0.00025 0.05512 11 R11 -0.00314 -0.00314 -0.00168 0.05916 12 R12 -0.05034 -0.05034 -0.00713 0.06012 13 R13 0.00075 0.00075 0.00189 0.06981 14 R14 0.06103 0.06103 -0.00179 0.07810 15 R15 0.00392 0.00392 0.00109 0.07949 16 R16 0.00507 0.00507 -0.00022 0.08094 17 A1 -0.01022 -0.01022 -0.00017 0.08120 18 A2 0.00114 0.00114 0.00013 0.08156 19 A3 0.00881 0.00881 0.00046 0.08478 20 A4 -0.00638 -0.00638 0.00112 0.08716 21 A5 0.04567 0.04567 0.00052 0.09825 22 A6 0.09974 0.09974 -0.00344 0.09933 23 A7 -0.00734 -0.00734 -0.00515 0.13082 24 A8 -0.00439 -0.00439 0.00217 0.15957 25 A9 0.01171 0.01171 0.00011 0.15960 26 A10 -0.00091 -0.00091 0.00194 0.17969 27 A11 -0.00336 -0.00336 0.02966 0.18974 28 A12 -0.12023 -0.12023 0.00629 0.22484 29 A13 0.00637 0.00637 0.00004 0.36541 30 A14 -0.02699 -0.02699 -0.00055 0.36568 31 A15 0.01058 0.01058 0.00013 0.36738 32 A16 0.01456 0.01456 -0.00029 0.36744 33 A17 -0.03939 -0.03939 -0.00010 0.36744 34 A18 -0.11087 -0.11087 -0.00113 0.36750 35 A19 0.00532 0.00532 -0.00025 0.36944 36 A20 -0.01469 -0.01469 -0.00011 0.36947 37 A21 0.01350 0.01350 0.00000 0.36947 38 A22 0.00687 0.00687 -0.00105 0.36959 39 A23 0.00508 0.00508 0.00217 0.40528 40 A24 -0.01182 -0.01182 -0.00116 0.42298 41 A25 0.11094 0.11094 0.00041 0.45079 42 A26 0.00533 0.00533 -0.01911 0.48533 43 A27 0.04164 0.04164 0.000001000.00000 44 A28 0.00672 0.00672 0.000001000.00000 45 A29 -0.01718 -0.01718 0.000001000.00000 46 A30 -0.00497 -0.00497 0.000001000.00000 47 D1 0.00334 0.00334 0.000001000.00000 48 D2 0.00329 0.00329 0.000001000.00000 49 D3 -0.18083 -0.18083 0.000001000.00000 50 D4 -0.18088 -0.18088 0.000001000.00000 51 D5 -0.06640 -0.06640 0.000001000.00000 52 D6 -0.06645 -0.06645 0.000001000.00000 53 D7 -0.00684 -0.00684 0.000001000.00000 54 D8 0.00034 0.00034 0.000001000.00000 55 D9 -0.00873 -0.00873 0.000001000.00000 56 D10 -0.00239 -0.00239 0.000001000.00000 57 D11 0.00479 0.00479 0.000001000.00000 58 D12 -0.00427 -0.00427 0.000001000.00000 59 D13 0.00005 0.00005 0.000001000.00000 60 D14 0.00723 0.00723 0.000001000.00000 61 D15 -0.00183 -0.00183 0.000001000.00000 62 D16 -0.15964 -0.15964 0.000001000.00000 63 D17 0.00603 0.00603 0.000001000.00000 64 D18 -0.05556 -0.05556 0.000001000.00000 65 D19 -0.15900 -0.15900 0.000001000.00000 66 D20 0.00667 0.00667 0.000001000.00000 67 D21 -0.05492 -0.05492 0.000001000.00000 68 D22 0.00938 0.00938 0.000001000.00000 69 D23 0.00152 0.00152 0.000001000.00000 70 D24 0.00452 0.00452 0.000001000.00000 71 D25 0.00300 0.00300 0.000001000.00000 72 D26 -0.00485 -0.00485 0.000001000.00000 73 D27 -0.00185 -0.00185 0.000001000.00000 74 D28 -0.00264 -0.00264 0.000001000.00000 75 D29 -0.01049 -0.01049 0.000001000.00000 76 D30 -0.00749 -0.00749 0.000001000.00000 77 D31 0.04403 0.04403 0.000001000.00000 78 D32 0.04183 0.04183 0.000001000.00000 79 D33 -0.00528 -0.00528 0.000001000.00000 80 D34 -0.00748 -0.00748 0.000001000.00000 81 D35 0.15724 0.15724 0.000001000.00000 82 D36 0.15504 0.15504 0.000001000.00000 83 D37 0.06878 0.06878 0.000001000.00000 84 D38 -0.00544 -0.00544 0.000001000.00000 85 D39 0.18368 0.18368 0.000001000.00000 86 D40 0.06596 0.06596 0.000001000.00000 87 D41 -0.00826 -0.00826 0.000001000.00000 88 D42 0.18086 0.18086 0.000001000.00000 RFO step: Lambda0=1.260426480D-03 Lambda=-1.05763489D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04184990 RMS(Int)= 0.00134651 Iteration 2 RMS(Cart)= 0.00117739 RMS(Int)= 0.00079529 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00079529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02783 -0.00078 0.00000 -0.00093 -0.00093 2.02691 R2 2.02509 -0.00080 0.00000 -0.00135 -0.00135 2.02374 R3 2.62460 -0.01325 0.00000 -0.00978 -0.00979 2.61481 R4 4.23419 0.02146 0.00000 0.07879 0.07872 4.31291 R5 2.03042 -0.00019 0.00000 0.00201 0.00201 2.03243 R6 2.58906 -0.01985 0.00000 -0.00862 -0.00877 2.58029 R7 2.02422 -0.00065 0.00000 0.00053 0.00053 2.02475 R8 2.02796 -0.00059 0.00000 0.00001 0.00001 2.02797 R9 4.41112 0.03220 0.00000 -0.07431 -0.07425 4.33688 R10 2.02749 -0.00107 0.00000 -0.00071 -0.00071 2.02678 R11 2.02464 -0.00032 0.00000 0.00081 0.00081 2.02545 R12 2.59139 -0.01797 0.00000 -0.00370 -0.00354 2.58786 R13 2.03113 0.00000 0.00000 0.00131 0.00131 2.03244 R14 2.62931 -0.01131 0.00000 -0.01883 -0.01883 2.61048 R15 2.02757 -0.00120 0.00000 -0.00169 -0.00169 2.02589 R16 2.02481 -0.00085 0.00000 -0.00098 -0.00098 2.02383 A1 2.05017 0.00038 0.00000 0.00150 0.00089 2.05106 A2 2.10941 -0.00261 0.00000 -0.00628 -0.00753 2.10187 A3 1.63982 -0.00761 0.00000 0.00502 0.00507 1.64489 A4 2.11933 0.00080 0.00000 -0.00266 -0.00408 2.11525 A5 1.62795 0.00172 0.00000 0.01099 0.01100 1.63895 A6 1.53296 0.01981 0.00000 0.05762 0.05798 1.59094 A7 2.05177 -0.00007 0.00000 0.00385 0.00306 2.05483 A8 2.17121 -0.00216 0.00000 -0.01300 -0.01443 2.15678 A9 2.05825 0.00154 0.00000 0.00431 0.00349 2.06174 A10 2.11528 -0.00095 0.00000 0.00342 0.00020 2.11548 A11 2.11559 0.00113 0.00000 0.00130 0.00003 2.11561 A12 1.62931 -0.00070 0.00000 0.03811 0.03833 1.66764 A13 2.05222 -0.00031 0.00000 -0.00624 -0.00765 2.04457 A14 1.48563 0.01547 0.00000 0.06721 0.06678 1.55241 A15 1.60839 -0.00596 0.00000 -0.00445 -0.00442 1.60397 A16 1.49125 -0.00430 0.00000 0.01072 0.01062 1.50187 A17 1.68196 -0.00008 0.00000 0.02596 0.02543 1.70739 A18 1.56549 0.01554 0.00000 0.07460 0.07520 1.64069 A19 2.05129 -0.00013 0.00000 -0.00422 -0.00569 2.04560 A20 2.11376 -0.00034 0.00000 0.00054 -0.00183 2.11194 A21 2.11774 0.00011 0.00000 0.00027 -0.00329 2.11446 A22 2.05829 0.00178 0.00000 0.00554 0.00446 2.06276 A23 2.16620 -0.00396 0.00000 -0.01292 -0.01308 2.15312 A24 2.05706 0.00159 0.00000 0.00349 0.00240 2.05945 A25 1.72882 -0.00097 0.00000 -0.00403 -0.00367 1.72515 A26 1.48676 0.00094 0.00000 0.03878 0.03885 1.52561 A27 1.57520 0.01331 0.00000 0.03581 0.03555 1.61074 A28 2.11365 0.00045 0.00000 -0.00844 -0.00901 2.10464 A29 2.11434 -0.00233 0.00000 0.00528 0.00462 2.11897 A30 2.05118 0.00062 0.00000 -0.00362 -0.00525 2.04592 D1 -3.11094 0.00435 0.00000 0.03916 0.03913 -3.07181 D2 0.09935 0.01646 0.00000 0.12391 0.12376 0.22311 D3 -0.07104 -0.01270 0.00000 -0.04912 -0.04899 -0.12003 D4 3.13925 -0.00058 0.00000 0.03563 0.03564 -3.10830 D5 1.54363 0.00139 0.00000 -0.00106 -0.00091 1.54272 D6 -1.52926 0.01351 0.00000 0.08369 0.08371 -1.44555 D7 -2.09830 -0.00091 0.00000 0.00455 0.00428 -2.09402 D8 0.00946 -0.00032 0.00000 0.00126 0.00072 0.01018 D9 2.06207 -0.00097 0.00000 -0.00721 -0.00707 2.05500 D10 2.12815 -0.00070 0.00000 0.00134 0.00158 2.12972 D11 -2.04727 -0.00012 0.00000 -0.00194 -0.00199 -2.04927 D12 0.00533 -0.00076 0.00000 -0.01042 -0.00978 -0.00444 D13 0.00992 -0.00235 0.00000 0.00158 0.00142 0.01133 D14 2.11768 -0.00177 0.00000 -0.00171 -0.00215 2.11553 D15 -2.11290 -0.00241 0.00000 -0.01018 -0.00993 -2.12283 D16 3.07354 -0.00380 0.00000 0.01042 0.01051 3.08405 D17 -0.08347 -0.01414 0.00000 -0.10947 -0.10933 -0.19280 D18 1.56693 -0.02145 0.00000 -0.09121 -0.09094 1.47599 D19 0.00089 0.00842 0.00000 0.09549 0.09546 0.09635 D20 3.12706 -0.00193 0.00000 -0.02441 -0.02438 3.10268 D21 -1.50572 -0.00924 0.00000 -0.00615 -0.00599 -1.51171 D22 -2.10976 -0.00076 0.00000 -0.00197 -0.00143 -2.11118 D23 2.12727 -0.00028 0.00000 0.00221 0.00373 2.13100 D24 0.00643 -0.00237 0.00000 -0.00920 -0.00841 -0.00198 D25 2.06075 -0.00012 0.00000 -0.00409 -0.00510 2.05565 D26 0.01459 0.00037 0.00000 0.00009 0.00006 0.01465 D27 -2.10625 -0.00172 0.00000 -0.01132 -0.01208 -2.11833 D28 0.00988 -0.00023 0.00000 0.00197 0.00152 0.01140 D29 -2.03628 0.00025 0.00000 0.00615 0.00668 -2.02960 D30 2.12606 -0.00184 0.00000 -0.00526 -0.00546 2.12060 D31 1.68594 -0.00023 0.00000 -0.02557 -0.02549 1.66045 D32 -1.39280 0.01096 0.00000 0.04890 0.04887 -1.34393 D33 -3.12261 0.00419 0.00000 0.03220 0.03219 -3.09042 D34 0.08183 0.01538 0.00000 0.10667 0.10654 0.18838 D35 -0.01185 -0.00967 0.00000 -0.10178 -0.10170 -0.11355 D36 -3.09059 0.00152 0.00000 -0.02731 -0.02735 -3.11794 D37 1.46554 -0.01666 0.00000 -0.08782 -0.08757 1.37797 D38 -0.10213 -0.01725 0.00000 -0.12976 -0.12957 -0.23170 D39 3.13801 -0.00195 0.00000 -0.04657 -0.04640 3.09161 D40 -1.61324 -0.00548 0.00000 -0.01347 -0.01342 -1.62666 D41 3.10228 -0.00608 0.00000 -0.05541 -0.05542 3.04686 D42 0.05923 0.00922 0.00000 0.02778 0.02775 0.08698 Item Value Threshold Converged? Maximum Force 0.032201 0.000450 NO RMS Force 0.008553 0.000300 NO Maximum Displacement 0.167803 0.001800 NO RMS Displacement 0.041820 0.001200 NO Predicted change in Energy=-1.544787D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279856 0.877995 0.145990 2 1 0 0.277494 -0.193675 0.190415 3 1 0 0.334487 1.411511 1.072945 4 6 0 0.432040 1.528831 -1.065569 5 1 0 0.494008 2.602481 -1.052639 6 6 0 0.334227 0.904196 -2.275802 7 1 0 0.407019 1.454653 -3.192157 8 1 0 0.305187 -0.166098 -2.348541 9 6 0 -1.951566 1.052193 -2.417821 10 1 0 -1.943136 -0.018730 -2.475862 11 1 0 -2.005706 1.592576 -3.341862 12 6 0 -2.080912 1.692413 -1.214184 13 1 0 -2.132054 2.766717 -1.213099 14 6 0 -1.991768 1.046201 0.003500 15 1 0 -2.025711 -0.023982 0.056910 16 1 0 -2.052776 1.584995 0.927050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072593 0.000000 3 H 1.070920 1.832683 0.000000 4 C 1.383699 2.137384 2.143951 0.000000 5 H 2.111024 3.067662 2.441713 1.075514 0.000000 6 C 2.422544 2.700142 3.386957 1.365430 2.099007 7 H 3.389975 3.765044 4.265937 2.128028 2.429530 8 H 2.704340 2.539257 3.767794 2.129529 3.062686 9 C 3.403339 3.650177 4.188149 2.781608 3.201241 10 H 3.552453 3.474312 4.452773 3.166280 3.851750 11 H 4.230784 4.569538 4.999981 3.335892 3.536809 12 C 2.843691 3.330512 3.338265 2.522652 2.735787 13 H 3.351373 4.066902 3.625797 2.851088 2.636080 14 C 2.282296 2.592640 2.586238 2.692710 3.117133 15 H 2.477325 2.313303 2.943382 3.116364 3.805047 16 H 2.559507 3.022657 2.398000 3.185591 3.382388 6 7 8 9 10 6 C 0.000000 7 H 1.071451 0.000000 8 H 1.073156 1.829998 0.000000 9 C 2.294977 2.514854 2.565535 0.000000 10 H 2.465400 2.864814 2.256743 1.072528 0.000000 11 H 2.661886 2.421296 3.069177 1.071820 1.830349 12 C 2.753401 3.187273 3.230217 1.369435 2.130451 13 H 3.268159 3.476359 3.978791 2.103217 3.064143 14 C 3.259699 4.016620 3.503965 2.421662 2.698829 15 H 3.445629 4.319834 3.352533 2.699619 2.534123 16 H 4.052101 4.799525 4.399524 3.388551 3.763477 11 12 13 14 15 11 H 0.000000 12 C 2.131347 0.000000 13 H 2.434380 1.075521 0.000000 14 C 3.389715 1.381409 2.111864 0.000000 15 H 3.763683 2.136525 3.067936 1.072052 0.000000 16 H 4.269178 2.144111 2.446015 1.070964 1.829394 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 -1.569416 -0.682837 0.183663 2 1 0 -1.670633 -0.694174 1.251409 3 1 0 -1.970459 -1.513645 -0.360205 4 6 0 -1.140610 0.460274 -0.467524 5 1 0 -1.117359 0.444911 -1.542677 6 6 0 -0.587452 1.531740 0.173083 7 1 0 -0.220383 2.376761 -0.373916 8 1 0 -0.614724 1.615112 1.242647 9 6 0 1.545924 0.686931 0.216952 10 1 0 1.478568 0.772903 1.283904 11 1 0 2.029934 1.485368 -0.309384 12 6 0 1.201653 -0.475321 -0.420231 13 1 0 1.331993 -0.527941 -1.486528 14 6 0 0.552976 -1.521776 0.206220 15 1 0 0.476538 -1.554679 1.275037 16 1 0 0.258080 -2.398682 -0.333259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4958113 3.7499114 2.3956591 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9025508854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990310 -0.002010 -0.002754 -0.138832 Ang= -15.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724609. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.582497382 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0014 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 -0.025506056 0.012222146 -0.015090408 2 1 0.004159382 0.000075028 0.000900550 3 1 0.006222707 -0.000928414 0.000207430 4 6 0.046520566 -0.014781205 0.006877668 5 1 -0.001188112 -0.000578234 0.000172628 6 6 -0.015730147 0.007971492 -0.001652950 7 1 0.008647268 -0.001316114 0.000224137 8 1 0.005427144 0.000407256 0.000148860 9 6 0.018061221 0.003660182 0.009505423 10 1 -0.008329179 0.000529045 -0.000467860 11 1 -0.002802713 -0.000932932 -0.000037261 12 6 -0.045022707 -0.009866375 0.003531669 13 1 0.001366030 -0.000211483 -0.000153964 14 6 0.023930189 0.003926321 -0.004184738 15 1 -0.007788285 0.000174212 0.000395378 16 1 -0.007967310 -0.000350924 -0.000376562 ------------------------------------------------------------------- Cartesian Forces: Max 0.046520566 RMS 0.012344506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017016283 RMS 0.005260318 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.05702 0.00684 0.01743 0.01990 0.02257 Eigenvalues --- 0.02293 0.03822 0.04901 0.05429 0.05568 Eigenvalues --- 0.05824 0.06055 0.06926 0.07679 0.07894 Eigenvalues --- 0.08038 0.08174 0.08224 0.08262 0.08601 Eigenvalues --- 0.09453 0.09954 0.13522 0.15810 0.15845 Eigenvalues --- 0.18095 0.18416 0.22488 0.36541 0.36565 Eigenvalues --- 0.36737 0.36744 0.36744 0.36751 0.36944 Eigenvalues --- 0.36947 0.36947 0.36959 0.40358 0.42455 Eigenvalues --- 0.45069 0.486411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D16 D4 1 0.58055 -0.57899 0.17236 -0.17092 -0.17088 D3 D42 D19 D35 D36 1 -0.17079 0.17054 -0.16945 0.16744 0.16694 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00311 0.00311 0.00432 -0.05702 2 R2 0.00420 0.00420 -0.00030 0.00684 3 R3 0.05053 0.05053 0.00134 0.01743 4 R4 -0.57899 -0.57899 0.01206 0.01990 5 R5 0.00007 0.00007 -0.00038 0.02257 6 R6 -0.05466 -0.05466 0.00273 0.02293 7 R7 -0.00400 -0.00400 0.00141 0.03822 8 R8 -0.00292 -0.00292 -0.00024 0.04901 9 R9 0.58055 0.58055 0.00016 0.05429 10 R10 -0.00292 -0.00292 -0.00065 0.05568 11 R11 -0.00400 -0.00400 -0.00436 0.05824 12 R12 -0.05326 -0.05326 0.00084 0.06055 13 R13 0.00007 0.00007 0.00141 0.06926 14 R14 0.05813 0.05813 -0.00172 0.07679 15 R15 0.00311 0.00311 0.00087 0.07894 16 R16 0.00420 0.00420 -0.00018 0.08038 17 A1 -0.01229 -0.01229 0.00055 0.08174 18 A2 -0.00257 -0.00257 0.00011 0.08224 19 A3 0.00240 0.00240 0.00011 0.08262 20 A4 -0.01293 -0.01293 -0.00068 0.08601 21 A5 0.04126 0.04126 -0.00227 0.09453 22 A6 0.10441 0.10441 -0.00048 0.09954 23 A7 -0.00829 -0.00829 -0.00390 0.13522 24 A8 -0.00249 -0.00249 -0.00067 0.15810 25 A9 0.01068 0.01068 0.00105 0.15845 26 A10 0.00933 0.00933 -0.00076 0.18095 27 A11 0.00147 0.00147 0.01696 0.18416 28 A12 -0.11284 -0.11284 0.00329 0.22488 29 A13 0.00886 0.00886 0.00006 0.36541 30 A14 -0.03573 -0.03573 -0.00057 0.36565 31 A15 0.00231 0.00231 -0.00044 0.36737 32 A16 0.00372 0.00372 0.00001 0.36744 33 A17 -0.04128 -0.04128 -0.00004 0.36744 34 A18 -0.10879 -0.10879 -0.00043 0.36751 35 A19 0.00879 0.00879 -0.00019 0.36944 36 A20 -0.00806 -0.00806 -0.00001 0.36947 37 A21 0.02303 0.02303 -0.00001 0.36947 38 A22 0.00781 0.00781 -0.00049 0.36959 39 A23 0.00249 0.00249 -0.00400 0.40358 40 A24 -0.01016 -0.01016 0.00134 0.42455 41 A25 0.11502 0.11502 0.00133 0.45069 42 A26 -0.00304 -0.00304 -0.00889 0.48641 43 A27 0.03767 0.03767 0.000001000.00000 44 A28 0.00293 0.00293 0.000001000.00000 45 A29 -0.02122 -0.02122 0.000001000.00000 46 A30 -0.00873 -0.00873 0.000001000.00000 47 D1 0.00467 0.00467 0.000001000.00000 48 D2 0.00458 0.00458 0.000001000.00000 49 D3 -0.17079 -0.17079 0.000001000.00000 50 D4 -0.17088 -0.17088 0.000001000.00000 51 D5 -0.05976 -0.05976 0.000001000.00000 52 D6 -0.05984 -0.05984 0.000001000.00000 53 D7 -0.00723 -0.00723 0.000001000.00000 54 D8 -0.00020 -0.00020 0.000001000.00000 55 D9 -0.01015 -0.01015 0.000001000.00000 56 D10 -0.00007 -0.00007 0.000001000.00000 57 D11 0.00696 0.00696 0.000001000.00000 58 D12 -0.00299 -0.00299 0.000001000.00000 59 D13 0.00060 0.00060 0.000001000.00000 60 D14 0.00763 0.00763 0.000001000.00000 61 D15 -0.00232 -0.00232 0.000001000.00000 62 D16 -0.17092 -0.17092 0.000001000.00000 63 D17 0.00561 0.00561 0.000001000.00000 64 D18 -0.06123 -0.06123 0.000001000.00000 65 D19 -0.16945 -0.16945 0.000001000.00000 66 D20 0.00708 0.00708 0.000001000.00000 67 D21 -0.05976 -0.05976 0.000001000.00000 68 D22 0.00716 0.00716 0.000001000.00000 69 D23 -0.00246 -0.00246 0.000001000.00000 70 D24 0.00343 0.00343 0.000001000.00000 71 D25 0.00567 0.00567 0.000001000.00000 72 D26 -0.00396 -0.00396 0.000001000.00000 73 D27 0.00193 0.00193 0.000001000.00000 74 D28 -0.00219 -0.00219 0.000001000.00000 75 D29 -0.01182 -0.01182 0.000001000.00000 76 D30 -0.00593 -0.00593 0.000001000.00000 77 D31 0.05434 0.05434 0.000001000.00000 78 D32 0.05384 0.05384 0.000001000.00000 79 D33 -0.00684 -0.00684 0.000001000.00000 80 D34 -0.00734 -0.00734 0.000001000.00000 81 D35 0.16744 0.16744 0.000001000.00000 82 D36 0.16694 0.16694 0.000001000.00000 83 D37 0.05894 0.05894 0.000001000.00000 84 D38 -0.00674 -0.00674 0.000001000.00000 85 D39 0.17236 0.17236 0.000001000.00000 86 D40 0.05712 0.05712 0.000001000.00000 87 D41 -0.00856 -0.00856 0.000001000.00000 88 D42 0.17054 0.17054 0.000001000.00000 RFO step: Lambda0=3.257037656D-04 Lambda=-7.90235393D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04241182 RMS(Int)= 0.00209337 Iteration 2 RMS(Cart)= 0.00193580 RMS(Int)= 0.00127895 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00127894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02691 -0.00005 0.00000 0.00021 0.00021 2.02712 R2 2.02374 0.00003 0.00000 0.00054 0.00054 2.02428 R3 2.61481 -0.01114 0.00000 0.00447 0.00469 2.61950 R4 4.31291 0.01070 0.00000 -0.02094 -0.02100 4.29191 R5 2.03243 -0.00064 0.00000 -0.00033 -0.00033 2.03210 R6 2.58029 -0.00369 0.00000 0.00298 0.00303 2.58332 R7 2.02475 -0.00028 0.00000 0.00171 0.00171 2.02646 R8 2.02797 -0.00056 0.00000 0.00017 0.00017 2.02814 R9 4.33688 0.01702 0.00000 -0.10256 -0.10249 4.23439 R10 2.02678 -0.00057 0.00000 0.00060 0.00060 2.02739 R11 2.02545 -0.00030 0.00000 0.00102 0.00102 2.02647 R12 2.58786 -0.00421 0.00000 0.00000 -0.00003 2.58782 R13 2.03244 -0.00028 0.00000 -0.00004 -0.00004 2.03240 R14 2.61048 -0.00778 0.00000 0.00362 0.00339 2.61388 R15 2.02589 0.00009 0.00000 0.00133 0.00133 2.02721 R16 2.02383 -0.00005 0.00000 0.00072 0.00072 2.02455 A1 2.05106 -0.00010 0.00000 -0.00479 -0.00620 2.04486 A2 2.10187 -0.00145 0.00000 -0.01199 -0.01428 2.08759 A3 1.64489 -0.00618 0.00000 0.00015 0.00055 1.64544 A4 2.11525 -0.00018 0.00000 -0.00414 -0.00782 2.10743 A5 1.63895 0.00206 0.00000 0.03285 0.03273 1.67167 A6 1.59094 0.01312 0.00000 0.07834 0.07865 1.66959 A7 2.05483 -0.00028 0.00000 -0.00064 -0.00166 2.05317 A8 2.15678 -0.00140 0.00000 -0.01259 -0.01472 2.14206 A9 2.06174 0.00066 0.00000 0.00047 -0.00060 2.06114 A10 2.11548 -0.00068 0.00000 0.00045 -0.00477 2.11071 A11 2.11561 -0.00009 0.00000 -0.00724 -0.00930 2.10631 A12 1.66764 0.00033 0.00000 0.05109 0.05129 1.71894 A13 2.04457 -0.00025 0.00000 -0.01010 -0.01226 2.03231 A14 1.55241 0.01118 0.00000 0.08352 0.08288 1.63528 A15 1.60397 -0.00371 0.00000 -0.00677 -0.00642 1.59755 A16 1.50187 -0.00163 0.00000 0.02096 0.02129 1.52316 A17 1.70739 -0.00001 0.00000 0.02767 0.02746 1.73486 A18 1.64069 0.01007 0.00000 0.07238 0.07254 1.71322 A19 2.04560 -0.00014 0.00000 -0.00775 -0.00973 2.03586 A20 2.11194 -0.00094 0.00000 -0.01057 -0.01340 2.09854 A21 2.11446 -0.00034 0.00000 -0.00151 -0.00548 2.10897 A22 2.06276 0.00045 0.00000 -0.00196 -0.00339 2.05937 A23 2.15312 -0.00228 0.00000 -0.00939 -0.00964 2.14348 A24 2.05945 0.00094 0.00000 0.00141 -0.00011 2.05934 A25 1.72515 -0.00013 0.00000 0.01215 0.01194 1.73709 A26 1.52561 -0.00014 0.00000 0.05302 0.05336 1.57897 A27 1.61074 0.00885 0.00000 0.05623 0.05625 1.66700 A28 2.10464 0.00033 0.00000 -0.01196 -0.01392 2.09072 A29 2.11897 -0.00179 0.00000 -0.00130 -0.00376 2.11521 A30 2.04592 -0.00005 0.00000 -0.00817 -0.01206 2.03386 D1 -3.07181 0.00237 0.00000 0.06222 0.06192 -3.00989 D2 0.22311 0.01025 0.00000 0.16084 0.16029 0.38340 D3 -0.12003 -0.00850 0.00000 -0.06937 -0.06893 -0.18896 D4 -3.10830 -0.00062 0.00000 0.02925 0.02944 -3.07885 D5 1.54272 0.00190 0.00000 0.01659 0.01676 1.55948 D6 -1.44555 0.00978 0.00000 0.11521 0.11513 -1.33042 D7 -2.09402 -0.00067 0.00000 0.00240 0.00198 -2.09203 D8 0.01018 -0.00035 0.00000 -0.00107 -0.00186 0.00832 D9 2.05500 -0.00067 0.00000 -0.00980 -0.00960 2.04540 D10 2.12972 -0.00009 0.00000 0.00326 0.00396 2.13368 D11 -2.04927 0.00022 0.00000 -0.00021 0.00012 -2.04915 D12 -0.00444 -0.00010 0.00000 -0.00894 -0.00763 -0.01207 D13 0.01133 -0.00126 0.00000 -0.00195 -0.00282 0.00852 D14 2.11553 -0.00094 0.00000 -0.00542 -0.00666 2.10887 D15 -2.12283 -0.00126 0.00000 -0.01415 -0.01440 -2.13723 D16 3.08405 -0.00125 0.00000 0.00669 0.00653 3.09058 D17 -0.19280 -0.01032 0.00000 -0.14516 -0.14466 -0.33746 D18 1.47599 -0.01451 0.00000 -0.12269 -0.12237 1.35362 D19 0.09635 0.00673 0.00000 0.10578 0.10542 0.20177 D20 3.10268 -0.00234 0.00000 -0.04608 -0.04577 3.05691 D21 -1.51171 -0.00653 0.00000 -0.02360 -0.02348 -1.53519 D22 -2.11118 0.00036 0.00000 0.00281 0.00392 -2.10727 D23 2.13100 0.00069 0.00000 0.00835 0.01048 2.14148 D24 -0.00198 -0.00104 0.00000 -0.00974 -0.00803 -0.01001 D25 2.05565 -0.00012 0.00000 -0.00812 -0.00969 2.04596 D26 0.01465 0.00022 0.00000 -0.00258 -0.00313 0.01152 D27 -2.11833 -0.00151 0.00000 -0.02067 -0.02164 -2.13996 D28 0.01140 -0.00020 0.00000 -0.00037 -0.00089 0.01051 D29 -2.02960 0.00014 0.00000 0.00517 0.00567 -2.02393 D30 2.12060 -0.00159 0.00000 -0.01292 -0.01284 2.10777 D31 1.66045 0.00004 0.00000 -0.01883 -0.01832 1.64213 D32 -1.34393 0.00765 0.00000 0.06741 0.06784 -1.27609 D33 -3.09042 0.00412 0.00000 0.04848 0.04807 -3.04235 D34 0.18838 0.01173 0.00000 0.13473 0.13424 0.32261 D35 -0.11355 -0.00625 0.00000 -0.09702 -0.09658 -0.21013 D36 -3.11794 0.00136 0.00000 -0.01078 -0.01041 -3.12835 D37 1.37797 -0.01091 0.00000 -0.09245 -0.09246 1.28552 D38 -0.23170 -0.01074 0.00000 -0.15988 -0.15941 -0.39111 D39 3.09161 -0.00083 0.00000 -0.01770 -0.01812 3.07350 D40 -1.62666 -0.00328 0.00000 -0.00611 -0.00605 -1.63271 D41 3.04686 -0.00310 0.00000 -0.07355 -0.07300 2.97385 D42 0.08698 0.00680 0.00000 0.06864 0.06829 0.15527 Item Value Threshold Converged? Maximum Force 0.017016 0.000450 NO RMS Force 0.005260 0.000300 NO Maximum Displacement 0.212275 0.001800 NO RMS Displacement 0.042180 0.001200 NO Predicted change in Energy=-1.214597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262361 0.892803 0.127524 2 1 0 0.271380 -0.178930 0.172316 3 1 0 0.359551 1.421793 1.053915 4 6 0 0.499421 1.529837 -1.080565 5 1 0 0.606339 2.599773 -1.067771 6 6 0 0.318459 0.915338 -2.288217 7 1 0 0.465923 1.449660 -3.206205 8 1 0 0.284607 -0.155074 -2.358412 9 6 0 -1.915331 1.053294 -2.398070 10 1 0 -1.927401 -0.017927 -2.455858 11 1 0 -2.012602 1.585987 -3.323667 12 6 0 -2.130398 1.681780 -1.200549 13 1 0 -2.203267 2.754806 -1.199522 14 6 0 -2.001448 1.038680 0.017257 15 1 0 -2.081514 -0.029937 0.066764 16 1 0 -2.115389 1.570395 0.940335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072706 0.000000 3 H 1.071203 1.829564 0.000000 4 C 1.386179 2.131103 2.141785 0.000000 5 H 2.112061 3.061242 2.439282 1.075341 0.000000 6 C 2.416498 2.693300 3.380538 1.367033 2.099924 7 H 3.386042 3.755604 4.261539 2.127415 2.432154 8 H 2.697855 2.530875 3.759801 2.125550 3.059157 9 C 3.338671 3.592627 4.150552 2.791763 3.243472 10 H 3.506901 3.430432 4.429611 3.190058 3.898586 11 H 4.191263 4.533587 4.981697 3.368222 3.602177 12 C 2.848079 3.333997 3.368983 2.636935 2.889648 13 H 3.362652 4.075859 3.663734 2.969718 2.816963 14 C 2.271182 2.583092 2.606867 2.775031 3.227205 15 H 2.519700 2.359969 3.006790 3.226528 3.927734 16 H 2.602592 3.057230 2.481998 3.304983 3.535522 6 7 8 9 10 6 C 0.000000 7 H 1.072356 0.000000 8 H 1.073245 1.823952 0.000000 9 C 2.240741 2.545694 2.510270 0.000000 10 H 2.437822 2.905999 2.218397 1.072846 0.000000 11 H 2.637380 2.485049 3.039767 1.072359 1.825621 12 C 2.786997 3.288984 3.247603 1.369418 2.122737 13 H 3.305753 3.585353 3.999993 2.101087 3.056555 14 C 3.272979 4.080139 3.506408 2.416906 2.690390 15 H 3.492757 4.403517 3.390526 2.697482 2.527354 16 H 4.095884 4.885851 4.429329 3.384134 3.753962 11 12 13 14 15 11 H 0.000000 12 C 2.128541 0.000000 13 H 2.431971 1.075498 0.000000 14 C 3.385476 1.383205 2.113379 0.000000 15 H 3.756458 2.130362 3.061551 1.072754 0.000000 16 H 4.265269 2.143832 2.447354 1.071343 1.823550 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 -1.338636 -1.020261 0.184012 2 1 0 -1.431757 -1.058421 1.251988 3 1 0 -1.581203 -1.910516 -0.360124 4 6 0 -1.284570 0.208491 -0.455311 5 1 0 -1.316376 0.213385 -1.530170 6 6 0 -0.910040 1.357924 0.182898 7 1 0 -0.833490 2.284904 -0.350764 8 1 0 -0.938231 1.423868 1.253744 9 6 0 1.304834 1.018971 0.201996 10 1 0 1.252822 1.077111 1.272002 11 1 0 1.621985 1.904540 -0.312918 12 6 0 1.320378 -0.199673 -0.422480 13 1 0 1.466856 -0.219164 -1.487778 14 6 0 0.906216 -1.364832 0.197304 15 1 0 0.899445 -1.425413 1.268325 16 1 0 0.870858 -2.294013 -0.334813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4909678 3.7063645 2.3708209 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2200649142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993039 -0.002520 -0.004799 -0.117664 Ang= -13.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724504. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.594655096 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0017 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 -0.015243039 0.011312146 -0.014533453 2 1 0.000504079 -0.000266431 0.001497307 3 1 0.004125774 -0.001069826 0.000541357 4 6 0.023347931 -0.011260696 0.013217275 5 1 -0.000059222 -0.000104812 -0.000113932 6 6 -0.011680008 0.005479732 -0.005699015 7 1 0.005284042 -0.001264679 0.000390603 8 1 0.003673606 0.000215934 0.000201485 9 6 0.012558184 -0.000202398 0.002538914 10 1 -0.006173410 0.000337305 -0.000911971 11 1 -0.000973520 -0.000769035 -0.000084052 12 6 -0.025278989 -0.006714335 0.009355082 13 1 0.000863084 0.000110716 0.000211417 14 6 0.016098580 0.004190692 -0.006988238 15 1 -0.002212609 -0.000082261 0.000705600 16 1 -0.004834485 0.000087948 -0.000328378 ------------------------------------------------------------------- Cartesian Forces: Max 0.025278989 RMS 0.007922906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011193365 RMS 0.003183912 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08937 0.00671 0.01666 0.01970 0.02282 Eigenvalues --- 0.02376 0.04067 0.05243 0.05608 0.05784 Eigenvalues --- 0.05949 0.06304 0.06966 0.07423 0.07714 Eigenvalues --- 0.07984 0.08056 0.08209 0.08281 0.09000 Eigenvalues --- 0.09094 0.10350 0.14245 0.15505 0.15606 Eigenvalues --- 0.18384 0.18630 0.22562 0.36541 0.36566 Eigenvalues --- 0.36744 0.36744 0.36745 0.36751 0.36947 Eigenvalues --- 0.36947 0.36947 0.36960 0.42269 0.42626 Eigenvalues --- 0.45113 0.486441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D39 D3 1 0.55302 -0.52270 0.18383 -0.18057 0.17411 D42 R14 D19 R3 D4 1 -0.16172 -0.16049 0.15853 -0.15841 0.15152 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00270 0.00205 0.00023 -0.08937 2 R2 0.00376 -0.00002 -0.00040 0.00671 3 R3 0.05126 -0.15841 -0.00103 0.01666 4 R4 -0.58347 0.55302 -0.01419 0.01970 5 R5 -0.00025 -0.00181 0.00013 0.02282 6 R6 -0.05454 0.14375 0.00608 0.02376 7 R7 -0.00441 -0.00058 -0.00109 0.04067 8 R8 -0.00331 -0.00324 -0.00007 0.05243 9 R9 0.57740 -0.52270 -0.00386 0.05608 10 R10 -0.00332 -0.00194 -0.00310 0.05784 11 R11 -0.00441 -0.00090 0.00126 0.05949 12 R12 -0.05471 0.14170 -0.00142 0.06304 13 R13 -0.00025 -0.00052 0.00147 0.06966 14 R14 0.05549 -0.16049 0.00322 0.07423 15 R15 0.00270 0.00229 -0.00006 0.07714 16 R16 0.00376 -0.00052 -0.00118 0.07984 17 A1 -0.01568 0.01507 0.00120 0.08056 18 A2 -0.00803 0.03479 0.00088 0.08209 19 A3 -0.00086 -0.05380 -0.00130 0.08281 20 A4 -0.02353 0.01542 -0.00293 0.09000 21 A5 0.04044 -0.04035 0.00199 0.09094 22 A6 0.10925 -0.11294 -0.00261 0.10350 23 A7 -0.00855 0.00882 -0.00433 0.14245 24 A8 -0.00148 0.00666 -0.00061 0.15505 25 A9 0.00948 -0.01027 0.00152 0.15606 26 A10 0.02269 -0.00983 0.00257 0.18384 27 A11 0.00685 -0.03085 0.01610 0.18630 28 A12 -0.10779 0.09859 0.00282 0.22562 29 A13 0.01310 -0.00959 0.00011 0.36541 30 A14 -0.04032 0.05146 -0.00029 0.36566 31 A15 -0.00252 0.02898 0.00018 0.36744 32 A16 -0.00266 0.04137 0.00005 0.36744 33 A17 -0.04210 0.01746 -0.00060 0.36745 34 A18 -0.10640 0.09916 -0.00010 0.36751 35 A19 0.01322 -0.00830 -0.00023 0.36947 36 A20 0.00023 -0.01388 0.00003 0.36947 37 A21 0.03259 -0.02578 -0.00031 0.36947 38 A22 0.00804 -0.01152 -0.00033 0.36960 39 A23 0.00051 -0.00504 -0.01148 0.42269 40 A24 -0.00879 0.01322 0.00843 0.42626 41 A25 0.11557 -0.07456 0.00207 0.45113 42 A26 -0.00511 -0.10193 -0.00909 0.48644 43 A27 0.03830 -0.05334 0.000001000.00000 44 A28 -0.00457 0.02758 0.000001000.00000 45 A29 -0.02924 0.02672 0.000001000.00000 46 A30 -0.01387 0.01755 0.000001000.00000 47 D1 0.00676 -0.06342 0.000001000.00000 48 D2 0.00799 -0.08602 0.000001000.00000 49 D3 -0.16594 0.17411 0.000001000.00000 50 D4 -0.16472 0.15152 0.000001000.00000 51 D5 -0.05506 0.05936 0.000001000.00000 52 D6 -0.05383 0.03676 0.000001000.00000 53 D7 -0.00696 0.00398 0.000001000.00000 54 D8 -0.00019 0.00377 0.000001000.00000 55 D9 -0.01251 0.00692 0.000001000.00000 56 D10 0.00349 0.00256 0.000001000.00000 57 D11 0.01026 0.00234 0.000001000.00000 58 D12 -0.00206 0.00550 0.000001000.00000 59 D13 0.00056 0.01442 0.000001000.00000 60 D14 0.00733 0.01420 0.000001000.00000 61 D15 -0.00499 0.01736 0.000001000.00000 62 D16 -0.17532 0.18383 0.000001000.00000 63 D17 0.00308 -0.02561 0.000001000.00000 64 D18 -0.06475 0.06255 0.000001000.00000 65 D19 -0.17163 0.15853 0.000001000.00000 66 D20 0.00678 -0.05091 0.000001000.00000 67 D21 -0.06105 0.03725 0.000001000.00000 68 D22 0.00526 0.01770 0.000001000.00000 69 D23 -0.00648 0.01893 0.000001000.00000 70 D24 0.00212 0.01219 0.000001000.00000 71 D25 0.00900 -0.00008 0.000001000.00000 72 D26 -0.00274 0.00115 0.000001000.00000 73 D27 0.00586 -0.00559 0.000001000.00000 74 D28 -0.00143 0.00387 0.000001000.00000 75 D29 -0.01316 0.00509 0.000001000.00000 76 D30 -0.00456 -0.00165 0.000001000.00000 77 D31 0.05877 -0.04443 0.000001000.00000 78 D32 0.06110 -0.02856 0.000001000.00000 79 D33 -0.00677 0.05991 0.000001000.00000 80 D34 -0.00445 0.07578 0.000001000.00000 81 D35 0.16967 -0.12295 0.000001000.00000 82 D36 0.17200 -0.10709 0.000001000.00000 83 D37 0.05173 -0.07530 0.000001000.00000 84 D38 -0.00981 0.08237 0.000001000.00000 85 D39 0.16501 -0.18057 0.000001000.00000 86 D40 0.05202 -0.05644 0.000001000.00000 87 D41 -0.00952 0.10123 0.000001000.00000 88 D42 0.16530 -0.16172 0.000001000.00000 RFO step: Lambda0=6.123653559D-07 Lambda=-1.07335182D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04668741 RMS(Int)= 0.00274649 Iteration 2 RMS(Cart)= 0.00274261 RMS(Int)= 0.00158829 Iteration 3 RMS(Cart)= 0.00000839 RMS(Int)= 0.00158828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00158828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02712 0.00033 0.00000 0.00191 0.00191 2.02903 R2 2.02428 0.00031 0.00000 0.00202 0.00202 2.02630 R3 2.61950 -0.01119 0.00000 -0.01237 -0.01209 2.60741 R4 4.29191 0.00196 0.00000 -0.10356 -0.10347 4.18845 R5 2.03210 -0.00011 0.00000 0.00074 0.00074 2.03284 R6 2.58332 0.00244 0.00000 0.01364 0.01365 2.59697 R7 2.02646 -0.00024 0.00000 0.00122 0.00122 2.02768 R8 2.02814 -0.00034 0.00000 0.00006 0.00006 2.02820 R9 4.23439 0.00756 0.00000 -0.09900 -0.09910 4.13529 R10 2.02739 -0.00022 0.00000 0.00112 0.00112 2.02851 R11 2.02647 -0.00022 0.00000 0.00070 0.00070 2.02717 R12 2.58782 0.00246 0.00000 0.01134 0.01129 2.59911 R13 2.03240 0.00005 0.00000 0.00091 0.00091 2.03331 R14 2.61388 -0.00885 0.00000 -0.00864 -0.00888 2.60500 R15 2.02721 0.00028 0.00000 0.00235 0.00235 2.02956 R16 2.02455 0.00027 0.00000 0.00220 0.00220 2.02674 A1 2.04486 -0.00043 0.00000 -0.01634 -0.01714 2.02772 A2 2.08759 -0.00018 0.00000 -0.00721 -0.00826 2.07934 A3 1.64544 -0.00479 0.00000 -0.03265 -0.03236 1.61309 A4 2.10743 -0.00088 0.00000 -0.01178 -0.01721 2.09022 A5 1.67167 0.00174 0.00000 0.04863 0.04840 1.72008 A6 1.66959 0.00758 0.00000 0.09444 0.09449 1.76408 A7 2.05317 -0.00010 0.00000 -0.00231 -0.00316 2.05002 A8 2.14206 -0.00119 0.00000 -0.01614 -0.01827 2.12380 A9 2.06114 0.00039 0.00000 -0.00171 -0.00271 2.05843 A10 2.11071 -0.00062 0.00000 -0.00710 -0.01401 2.09670 A11 2.10631 -0.00065 0.00000 -0.01977 -0.02222 2.08409 A12 1.71894 0.00057 0.00000 0.05550 0.05474 1.77367 A13 2.03231 -0.00016 0.00000 -0.01403 -0.01702 2.01529 A14 1.63528 0.00675 0.00000 0.09919 0.09869 1.73397 A15 1.59755 -0.00215 0.00000 -0.00845 -0.00715 1.59041 A16 1.52316 0.00005 0.00000 0.03978 0.04042 1.56358 A17 1.73486 0.00029 0.00000 0.02442 0.02472 1.75957 A18 1.71322 0.00476 0.00000 0.06856 0.06810 1.78133 A19 2.03586 -0.00036 0.00000 -0.01632 -0.01901 2.01685 A20 2.09854 -0.00079 0.00000 -0.01718 -0.02088 2.07766 A21 2.10897 -0.00045 0.00000 -0.00715 -0.01102 2.09795 A22 2.05937 0.00081 0.00000 0.00069 -0.00114 2.05823 A23 2.14348 -0.00174 0.00000 -0.01357 -0.01435 2.12913 A24 2.05934 0.00008 0.00000 -0.00594 -0.00773 2.05161 A25 1.73709 0.00109 0.00000 0.03189 0.03172 1.76881 A26 1.57897 -0.00153 0.00000 0.02347 0.02376 1.60273 A27 1.66700 0.00462 0.00000 0.06380 0.06422 1.73122 A28 2.09072 0.00053 0.00000 -0.00957 -0.01134 2.07938 A29 2.11521 -0.00166 0.00000 -0.01664 -0.02001 2.09520 A30 2.03386 -0.00017 0.00000 -0.01121 -0.01408 2.01978 D1 -3.00989 0.00053 0.00000 0.05295 0.05274 -2.95716 D2 0.38340 0.00463 0.00000 0.14602 0.14560 0.52900 D3 -0.18896 -0.00491 0.00000 -0.07708 -0.07626 -0.26522 D4 -3.07885 -0.00081 0.00000 0.01599 0.01660 -3.06226 D5 1.55948 0.00168 0.00000 0.03671 0.03665 1.59613 D6 -1.33042 0.00578 0.00000 0.12978 0.12951 -1.20090 D7 -2.09203 -0.00080 0.00000 -0.00463 -0.00442 -2.09646 D8 0.00832 -0.00045 0.00000 -0.00628 -0.00656 0.00176 D9 2.04540 -0.00053 0.00000 -0.01124 -0.01158 2.03382 D10 2.13368 0.00013 0.00000 0.01026 0.01221 2.14590 D11 -2.04915 0.00048 0.00000 0.00861 0.01007 -2.03907 D12 -0.01207 0.00040 0.00000 0.00365 0.00506 -0.00701 D13 0.00852 -0.00064 0.00000 -0.00347 -0.00495 0.00357 D14 2.10887 -0.00029 0.00000 -0.00512 -0.00709 2.10178 D15 -2.13723 -0.00037 0.00000 -0.01008 -0.01210 -2.14934 D16 3.09058 -0.00032 0.00000 0.00566 0.00480 3.09538 D17 -0.33746 -0.00624 0.00000 -0.16575 -0.16455 -0.50201 D18 1.35362 -0.00858 0.00000 -0.14597 -0.14545 1.20817 D19 0.20177 0.00387 0.00000 0.09922 0.09817 0.29994 D20 3.05691 -0.00205 0.00000 -0.07219 -0.07118 2.98573 D21 -1.53519 -0.00439 0.00000 -0.05241 -0.05209 -1.58727 D22 -2.10727 0.00066 0.00000 0.00871 0.01010 -2.09717 D23 2.14148 0.00101 0.00000 0.01813 0.02054 2.16202 D24 -0.01001 0.00001 0.00000 -0.00122 0.00132 -0.00869 D25 2.04596 -0.00026 0.00000 -0.01489 -0.01703 2.02894 D26 0.01152 0.00009 0.00000 -0.00547 -0.00658 0.00494 D27 -2.13996 -0.00091 0.00000 -0.02482 -0.02580 -2.16577 D28 0.01051 -0.00034 0.00000 -0.00626 -0.00697 0.00354 D29 -2.02393 0.00001 0.00000 0.00316 0.00348 -2.02045 D30 2.10777 -0.00099 0.00000 -0.01619 -0.01574 2.09202 D31 1.64213 0.00043 0.00000 -0.01206 -0.01164 1.63049 D32 -1.27609 0.00491 0.00000 0.08729 0.08793 -1.18817 D33 -3.04235 0.00316 0.00000 0.07192 0.07089 -2.97146 D34 0.32261 0.00764 0.00000 0.17127 0.17045 0.49307 D35 -0.21013 -0.00293 0.00000 -0.08472 -0.08395 -0.29407 D36 -3.12835 0.00154 0.00000 0.01464 0.01562 -3.11273 D37 1.28552 -0.00589 0.00000 -0.10173 -0.10152 1.18400 D38 -0.39111 -0.00485 0.00000 -0.14603 -0.14539 -0.53649 D39 3.07350 -0.00010 0.00000 -0.00877 -0.00954 3.06396 D40 -1.63271 -0.00150 0.00000 -0.00318 -0.00311 -1.63582 D41 2.97385 -0.00046 0.00000 -0.04748 -0.04698 2.92687 D42 0.15527 0.00429 0.00000 0.08978 0.08887 0.24414 Item Value Threshold Converged? Maximum Force 0.011193 0.000450 NO RMS Force 0.003184 0.000300 NO Maximum Displacement 0.249454 0.001800 NO RMS Displacement 0.046204 0.001200 NO Predicted change in Energy=-6.807381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224960 0.916633 0.103382 2 1 0 0.212539 -0.155583 0.158739 3 1 0 0.379204 1.436349 1.028514 4 6 0 0.564285 1.523941 -1.088184 5 1 0 0.738344 2.585375 -1.071987 6 6 0 0.299476 0.933308 -2.300457 7 1 0 0.535596 1.446535 -3.212695 8 1 0 0.265078 -0.137236 -2.368810 9 6 0 -1.884141 1.051627 -2.380949 10 1 0 -1.931978 -0.018770 -2.446019 11 1 0 -2.023281 1.578133 -3.305169 12 6 0 -2.183195 1.661865 -1.185175 13 1 0 -2.286550 2.732845 -1.177932 14 6 0 -1.987084 1.032068 0.025269 15 1 0 -2.079129 -0.036589 0.079736 16 1 0 -2.163434 1.561776 0.941010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073716 0.000000 3 H 1.072271 1.821685 0.000000 4 C 1.379781 2.121166 2.126579 0.000000 5 H 2.104699 3.050248 2.421022 1.075733 0.000000 6 C 2.405052 2.690889 3.367707 1.374255 2.105011 7 H 3.372485 3.746694 4.244103 2.126114 2.433248 8 H 2.687747 2.528161 3.745798 2.118735 3.052596 9 C 3.261660 3.507625 4.110374 2.808756 3.308049 10 H 3.467968 3.376749 4.419424 3.233420 3.974941 11 H 4.136471 4.472507 4.957100 3.407853 3.691641 12 C 2.831071 3.293745 3.393694 2.752649 3.066117 13 H 3.353816 4.046623 3.695342 3.097865 3.030340 14 C 2.216431 2.503332 2.601781 2.826872 3.323356 15 H 2.493595 2.296115 3.018796 3.284347 4.017377 16 H 2.611945 3.034224 2.547233 3.399928 3.676987 6 7 8 9 10 6 C 0.000000 7 H 1.073002 0.000000 8 H 1.073276 1.814842 0.000000 9 C 2.188301 2.588991 2.456152 0.000000 10 H 2.430438 2.970493 2.201601 1.073440 0.000000 11 H 2.611599 2.563927 3.009294 1.072731 1.815647 12 C 2.817500 3.398386 3.260643 1.375390 2.115980 13 H 3.344537 3.709361 4.020742 2.106104 3.050435 14 C 3.262991 4.125543 3.488713 2.408498 2.685993 15 H 3.501968 4.458312 3.391285 2.697629 2.530101 16 H 4.119224 4.954927 4.442884 3.372486 3.744818 11 12 13 14 15 11 H 0.000000 12 C 2.127665 0.000000 13 H 2.434709 1.075981 0.000000 14 C 3.375102 1.378505 2.104760 0.000000 15 H 3.750737 2.120276 3.048691 1.073995 0.000000 16 H 4.248523 2.128631 2.424145 1.072507 1.817599 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 -1.104166 -1.209111 0.182880 2 1 0 -1.151512 -1.272451 1.253680 3 1 0 -1.258586 -2.125233 -0.352506 4 6 0 -1.373118 -0.003204 -0.431327 5 1 0 -1.489891 -0.006390 -1.500698 6 6 0 -1.103307 1.195941 0.183351 7 1 0 -1.282983 2.118759 -0.333810 8 1 0 -1.124803 1.255569 1.254754 9 6 0 1.084956 1.208775 0.183559 10 1 0 1.076779 1.264702 1.255510 11 1 0 1.280900 2.131899 -0.326539 12 6 0 1.379483 0.008582 -0.420171 13 1 0 1.540379 0.005718 -1.484050 14 6 0 1.112240 -1.199565 0.187479 15 1 0 1.144583 -1.264488 1.259022 16 1 0 1.288601 -2.116595 -0.339990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362682 3.6817893 2.3604237 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1971016881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996468 0.000297 -0.005893 -0.083769 Ang= 9.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601620861 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0017 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 -0.004600460 0.004587864 -0.003274787 2 1 -0.000945518 0.000097140 0.001231666 3 1 0.001419777 -0.001369433 0.001159263 4 6 0.003346773 -0.003119388 0.006890440 5 1 0.001040885 -0.000040194 -0.000535311 6 6 -0.006128635 0.002055380 -0.005101430 7 1 0.000843985 -0.000508106 -0.000344668 8 1 0.001482053 -0.000300789 -0.000248504 9 6 0.006170889 -0.001469487 -0.001778912 10 1 -0.002386916 -0.000075599 -0.000958557 11 1 0.000239190 -0.000125571 -0.000488526 12 6 -0.005756463 -0.000884138 0.004620843 13 1 -0.000008958 0.000094314 -0.000487111 14 6 0.005504524 0.001555866 -0.002092045 15 1 0.001148839 0.000030208 0.000882512 16 1 -0.001369964 -0.000528069 0.000525126 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890440 RMS 0.002696848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004925496 RMS 0.001110763 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08778 0.00657 0.01562 0.01867 0.02327 Eigenvalues --- 0.02502 0.04289 0.05343 0.05415 0.05511 Eigenvalues --- 0.06319 0.06564 0.06805 0.07148 0.07508 Eigenvalues --- 0.07977 0.08133 0.08212 0.08239 0.08746 Eigenvalues --- 0.09679 0.10792 0.15086 0.15118 0.15224 Eigenvalues --- 0.18565 0.18852 0.22619 0.36541 0.36566 Eigenvalues --- 0.36744 0.36744 0.36746 0.36751 0.36947 Eigenvalues --- 0.36947 0.36947 0.36961 0.42138 0.42692 Eigenvalues --- 0.45174 0.486971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D39 D3 1 0.55371 -0.53535 0.17617 -0.17470 0.16619 R14 R3 D19 D42 D4 1 -0.15947 -0.15874 0.15600 -0.15304 0.14955 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00272 0.00210 0.00133 -0.08778 2 R2 0.00378 0.00008 -0.00018 0.00657 3 R3 0.05250 -0.15874 -0.00075 0.01562 4 R4 -0.58554 0.55371 -0.00564 0.01867 5 R5 -0.00024 -0.00177 -0.00021 0.02327 6 R6 -0.05370 0.14407 0.00225 0.02502 7 R7 -0.00440 -0.00049 -0.00009 0.04289 8 R8 -0.00331 -0.00319 -0.00044 0.05343 9 R9 0.57792 -0.53535 0.00217 0.05415 10 R10 -0.00331 -0.00185 -0.00037 0.05511 11 R11 -0.00440 -0.00083 -0.00014 0.06319 12 R12 -0.05447 0.14231 -0.00032 0.06564 13 R13 -0.00024 -0.00049 -0.00034 0.06805 14 R14 0.05325 -0.15947 0.00089 0.07148 15 R15 0.00272 0.00236 0.00096 0.07508 16 R16 0.00378 -0.00042 0.00006 0.07977 17 A1 -0.01884 0.02212 -0.00171 0.08133 18 A2 -0.01224 0.04149 0.00054 0.08212 19 A3 -0.00203 -0.05273 0.00114 0.08239 20 A4 -0.03664 0.02533 -0.00131 0.08746 21 A5 0.04191 -0.03825 0.00151 0.09679 22 A6 0.11256 -0.11036 -0.00217 0.10792 23 A7 -0.00790 0.00887 0.00001 0.15086 24 A8 -0.00054 0.00612 -0.00050 0.15118 25 A9 0.00762 -0.00935 -0.00008 0.15224 26 A10 0.03807 -0.02423 0.00097 0.18565 27 A11 0.01185 -0.03757 -0.00028 0.18852 28 A12 -0.10670 0.09835 0.00211 0.22619 29 A13 0.01851 -0.01966 0.00002 0.36541 30 A14 -0.04229 0.05577 0.00004 0.36566 31 A15 -0.00369 0.02765 0.00001 0.36744 32 A16 -0.00390 0.04293 0.00001 0.36744 33 A17 -0.04209 0.01822 0.00033 0.36746 34 A18 -0.10708 0.10126 0.00002 0.36751 35 A19 0.01845 -0.01624 -0.00018 0.36947 36 A20 0.00980 -0.02380 0.00022 0.36947 37 A21 0.04163 -0.03362 -0.00006 0.36947 38 A22 0.00761 -0.01391 0.00060 0.36961 39 A23 -0.00083 -0.00417 -0.00532 0.42138 40 A24 -0.00750 0.01263 0.00134 0.42692 41 A25 0.11318 -0.06999 0.00129 0.45174 42 A26 -0.00298 -0.10011 0.00331 0.48697 43 A27 0.04183 -0.05205 0.000001000.00000 44 A28 -0.01135 0.03448 0.000001000.00000 45 A29 -0.03870 0.03543 0.000001000.00000 46 A30 -0.01879 0.02838 0.000001000.00000 47 D1 0.00815 -0.05905 0.000001000.00000 48 D2 0.00939 -0.07568 0.000001000.00000 49 D3 -0.16380 0.16619 0.000001000.00000 50 D4 -0.16255 0.14955 0.000001000.00000 51 D5 -0.05301 0.05703 0.000001000.00000 52 D6 -0.05177 0.04040 0.000001000.00000 53 D7 -0.00509 0.00618 0.000001000.00000 54 D8 -0.00014 0.00588 0.000001000.00000 55 D9 -0.01503 0.00909 0.000001000.00000 56 D10 0.00930 -0.00159 0.000001000.00000 57 D11 0.01425 -0.00190 0.000001000.00000 58 D12 -0.00064 0.00132 0.000001000.00000 59 D13 0.00017 0.01770 0.000001000.00000 60 D14 0.00512 0.01739 0.000001000.00000 61 D15 -0.00977 0.02060 0.000001000.00000 62 D16 -0.17181 0.17617 0.000001000.00000 63 D17 0.00169 -0.02979 0.000001000.00000 64 D18 -0.06310 0.05097 0.000001000.00000 65 D19 -0.16762 0.15600 0.000001000.00000 66 D20 0.00587 -0.04996 0.000001000.00000 67 D21 -0.05891 0.03081 0.000001000.00000 68 D22 0.00361 0.01701 0.000001000.00000 69 D23 -0.01085 0.02308 0.000001000.00000 70 D24 0.00061 0.01440 0.000001000.00000 71 D25 0.01344 -0.00971 0.000001000.00000 72 D26 -0.00101 -0.00364 0.000001000.00000 73 D27 0.01044 -0.01232 0.000001000.00000 74 D28 -0.00038 -0.00072 0.000001000.00000 75 D29 -0.01483 0.00535 0.000001000.00000 76 D30 -0.00338 -0.00334 0.000001000.00000 77 D31 0.05830 -0.04412 0.000001000.00000 78 D32 0.06215 -0.02704 0.000001000.00000 79 D33 -0.00594 0.05879 0.000001000.00000 80 D34 -0.00209 0.07587 0.000001000.00000 81 D35 0.16691 -0.12264 0.000001000.00000 82 D36 0.17076 -0.10556 0.000001000.00000 83 D37 0.05042 -0.07818 0.000001000.00000 84 D38 -0.01004 0.07167 0.000001000.00000 85 D39 0.16217 -0.17470 0.000001000.00000 86 D40 0.05161 -0.05651 0.000001000.00000 87 D41 -0.00885 0.09333 0.000001000.00000 88 D42 0.16336 -0.15304 0.000001000.00000 RFO step: Lambda0=2.014766983D-05 Lambda=-2.13539753D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02741188 RMS(Int)= 0.00074611 Iteration 2 RMS(Cart)= 0.00086832 RMS(Int)= 0.00039235 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00039235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02903 -0.00002 0.00000 0.00018 0.00018 2.02921 R2 2.02630 0.00054 0.00000 0.00266 0.00266 2.02895 R3 2.60741 -0.00167 0.00000 0.00218 0.00215 2.60956 R4 4.18845 -0.00223 0.00000 -0.10048 -0.10040 4.08805 R5 2.03284 0.00012 0.00000 0.00070 0.00070 2.03354 R6 2.59697 0.00493 0.00000 0.01536 0.01529 2.61226 R7 2.02768 0.00024 0.00000 0.00171 0.00171 2.02939 R8 2.02820 0.00027 0.00000 0.00161 0.00161 2.02981 R9 4.13529 -0.00138 0.00000 -0.07850 -0.07857 4.05672 R10 2.02851 0.00024 0.00000 0.00179 0.00179 2.03030 R11 2.02717 0.00033 0.00000 0.00188 0.00188 2.02905 R12 2.59911 0.00416 0.00000 0.01075 0.01079 2.60990 R13 2.03331 0.00009 0.00000 0.00055 0.00055 2.03386 R14 2.60500 -0.00074 0.00000 0.00608 0.00615 2.61115 R15 2.02956 -0.00008 0.00000 0.00019 0.00019 2.02975 R16 2.02674 0.00041 0.00000 0.00221 0.00221 2.02896 A1 2.02772 -0.00085 0.00000 -0.02248 -0.02237 2.00536 A2 2.07934 0.00052 0.00000 -0.00180 -0.00170 2.07763 A3 1.61309 -0.00182 0.00000 -0.02825 -0.02797 1.58512 A4 2.09022 0.00012 0.00000 0.00261 0.00116 2.09137 A5 1.72008 0.00132 0.00000 0.03475 0.03448 1.75456 A6 1.76408 0.00084 0.00000 0.03996 0.03912 1.80320 A7 2.05002 -0.00043 0.00000 -0.00448 -0.00434 2.04568 A8 2.12380 0.00141 0.00000 0.00843 0.00774 2.13154 A9 2.05843 -0.00111 0.00000 -0.01243 -0.01227 2.04615 A10 2.09670 0.00013 0.00000 -0.00519 -0.00644 2.09025 A11 2.08409 -0.00047 0.00000 -0.01144 -0.01192 2.07217 A12 1.77367 0.00031 0.00000 0.03007 0.02924 1.80291 A13 2.01529 -0.00028 0.00000 -0.01257 -0.01317 2.00212 A14 1.73397 0.00139 0.00000 0.03579 0.03598 1.76995 A15 1.59041 -0.00037 0.00000 -0.00135 -0.00090 1.58950 A16 1.56358 0.00054 0.00000 0.02499 0.02513 1.58871 A17 1.75957 0.00041 0.00000 0.00751 0.00783 1.76741 A18 1.78133 0.00025 0.00000 0.02529 0.02472 1.80604 A19 2.01685 -0.00046 0.00000 -0.01475 -0.01529 2.00156 A20 2.07766 0.00003 0.00000 -0.00544 -0.00618 2.07148 A21 2.09795 -0.00011 0.00000 -0.00603 -0.00651 2.09144 A22 2.05823 -0.00068 0.00000 -0.00987 -0.01018 2.04805 A23 2.12913 0.00080 0.00000 0.00354 0.00333 2.13246 A24 2.05161 -0.00038 0.00000 -0.00576 -0.00609 2.04552 A25 1.76881 0.00096 0.00000 0.02514 0.02475 1.79356 A26 1.60273 -0.00154 0.00000 -0.00775 -0.00764 1.59509 A27 1.73122 0.00079 0.00000 0.03067 0.03077 1.76199 A28 2.07938 0.00055 0.00000 -0.00107 -0.00120 2.07818 A29 2.09520 -0.00027 0.00000 -0.00535 -0.00629 2.08891 A30 2.01978 -0.00041 0.00000 -0.01565 -0.01585 2.00393 D1 -2.95716 -0.00035 0.00000 0.03407 0.03388 -2.92328 D2 0.52900 0.00031 0.00000 0.06433 0.06431 0.59331 D3 -0.26522 -0.00105 0.00000 -0.02516 -0.02511 -0.29034 D4 -3.06226 -0.00039 0.00000 0.00511 0.00531 -3.05694 D5 1.59613 0.00115 0.00000 0.04412 0.04419 1.64032 D6 -1.20090 0.00181 0.00000 0.07438 0.07462 -1.12628 D7 -2.09646 -0.00042 0.00000 -0.00587 -0.00568 -2.10214 D8 0.00176 -0.00009 0.00000 -0.00505 -0.00505 -0.00329 D9 2.03382 -0.00072 0.00000 -0.01896 -0.01923 2.01459 D10 2.14590 0.00062 0.00000 0.01811 0.01884 2.16473 D11 -2.03907 0.00095 0.00000 0.01892 0.01947 -2.01960 D12 -0.00701 0.00032 0.00000 0.00501 0.00528 -0.00173 D13 0.00357 -0.00020 0.00000 -0.00830 -0.00869 -0.00512 D14 2.10178 0.00013 0.00000 -0.00748 -0.00806 2.09373 D15 -2.14934 -0.00050 0.00000 -0.02140 -0.02224 -2.17158 D16 3.09538 -0.00012 0.00000 -0.01458 -0.01496 3.08043 D17 -0.50201 -0.00171 0.00000 -0.08983 -0.08953 -0.59154 D18 1.20817 -0.00210 0.00000 -0.07672 -0.07685 1.13132 D19 0.29994 0.00041 0.00000 0.01430 0.01398 0.31392 D20 2.98573 -0.00118 0.00000 -0.06095 -0.06059 2.92514 D21 -1.58727 -0.00157 0.00000 -0.04785 -0.04792 -1.63519 D22 -2.09717 0.00035 0.00000 0.00171 0.00195 -2.09522 D23 2.16202 0.00067 0.00000 0.01092 0.01131 2.17333 D24 -0.00869 0.00054 0.00000 0.00502 0.00555 -0.00314 D25 2.02894 -0.00039 0.00000 -0.01551 -0.01594 2.01300 D26 0.00494 -0.00007 0.00000 -0.00630 -0.00658 -0.00164 D27 -2.16577 -0.00021 0.00000 -0.01220 -0.01234 -2.17811 D28 0.00354 -0.00018 0.00000 -0.00611 -0.00623 -0.00269 D29 -2.02045 0.00014 0.00000 0.00310 0.00313 -2.01732 D30 2.09202 0.00001 0.00000 -0.00280 -0.00263 2.08939 D31 1.63049 0.00065 0.00000 0.00853 0.00862 1.63911 D32 -1.18817 0.00163 0.00000 0.05257 0.05270 -1.13547 D33 -2.97146 0.00143 0.00000 0.05116 0.05093 -2.92054 D34 0.49307 0.00241 0.00000 0.09520 0.09501 0.58807 D35 -0.29407 0.00001 0.00000 -0.01579 -0.01555 -0.30962 D36 -3.11273 0.00099 0.00000 0.02825 0.02853 -3.08419 D37 1.18400 -0.00126 0.00000 -0.04948 -0.04960 1.13439 D38 -0.53649 -0.00016 0.00000 -0.05497 -0.05495 -0.59145 D39 3.06396 0.00024 0.00000 0.00273 0.00244 3.06640 D40 -1.63582 -0.00023 0.00000 -0.00487 -0.00486 -1.64068 D41 2.92687 0.00087 0.00000 -0.01036 -0.01021 2.91666 D42 0.24414 0.00127 0.00000 0.04734 0.04718 0.29133 Item Value Threshold Converged? Maximum Force 0.004925 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.129958 0.001800 NO RMS Displacement 0.027279 0.001200 NO Predicted change in Energy=-1.159232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196830 0.933997 0.106186 2 1 0 0.161659 -0.136713 0.179756 3 1 0 0.384719 1.444759 1.031714 4 6 0 0.582004 1.511583 -1.087537 5 1 0 0.807115 2.563800 -1.074968 6 6 0 0.277176 0.944413 -2.310762 7 1 0 0.546177 1.454448 -3.216730 8 1 0 0.247081 -0.126351 -2.390198 9 6 0 -1.865681 1.050354 -2.383952 10 1 0 -1.934947 -0.018531 -2.467626 11 1 0 -2.018061 1.582896 -3.303769 12 6 0 -2.199834 1.644351 -1.182723 13 1 0 -2.326166 2.713171 -1.177986 14 6 0 -1.963042 1.030962 0.032573 15 1 0 -2.039509 -0.038209 0.101217 16 1 0 -2.174831 1.557348 0.944082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073811 0.000000 3 H 1.073677 1.810150 0.000000 4 C 1.380920 2.121227 2.129463 0.000000 5 H 2.103291 3.046919 2.422557 1.076101 0.000000 6 C 2.418306 2.717509 3.381429 1.382347 2.104861 7 H 3.381521 3.770380 4.251522 2.130261 2.426087 8 H 2.712711 2.571394 3.767866 2.119417 3.046372 9 C 3.235473 3.477331 4.109335 2.807951 3.338832 10 H 3.475096 3.379105 4.446060 3.252835 4.015823 11 H 4.117597 4.454568 4.958714 3.417178 3.729792 12 C 2.812453 3.256560 3.409323 2.786631 3.146227 13 H 3.343661 4.019275 3.720288 3.147927 3.138531 14 C 2.163301 2.428885 2.584859 2.821861 3.354104 15 H 2.438529 2.204770 2.990301 3.269147 4.032013 16 H 2.591412 2.985502 2.563523 3.424866 3.739186 6 7 8 9 10 6 C 0.000000 7 H 1.073907 0.000000 8 H 1.074128 1.808740 0.000000 9 C 2.146722 2.583384 2.418355 0.000000 10 H 2.417716 2.981073 2.186062 1.074390 0.000000 11 H 2.581053 2.568928 2.981109 1.073724 1.808483 12 C 2.810332 3.422547 3.252811 1.381101 2.118092 13 H 3.345008 3.740484 4.019197 2.105080 3.046049 14 C 3.243036 4.127165 3.477620 2.418563 2.711682 15 H 3.485716 4.463470 3.382811 2.718685 2.571045 16 H 4.120927 4.972608 4.451734 3.380596 3.765726 11 12 13 14 15 11 H 0.000000 12 C 2.129707 0.000000 13 H 2.427221 1.076271 0.000000 14 C 3.382134 1.381760 2.104076 0.000000 15 H 3.771256 2.122549 3.047724 1.074098 0.000000 16 H 4.250820 2.128731 2.421157 1.073679 1.809569 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 -1.054268 -1.230302 0.175641 2 1 0 -1.070210 -1.311762 1.246239 3 1 0 -1.231257 -2.149445 -0.350318 4 6 0 -1.394987 -0.027130 -0.410216 5 1 0 -1.570849 -0.029154 -1.471848 6 6 0 -1.099591 1.187576 0.179795 7 1 0 -1.331533 2.100869 -0.335350 8 1 0 -1.118427 1.259175 1.251369 9 6 0 1.046701 1.230229 0.174417 10 1 0 1.067137 1.305507 1.245972 11 1 0 1.236886 2.151377 -0.343462 12 6 0 1.391090 0.028380 -0.412437 13 1 0 1.567139 0.029175 -1.474211 14 6 0 1.108606 -1.187535 0.180026 15 1 0 1.134051 -1.264663 1.251049 16 1 0 1.331747 -2.098383 -0.342803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5220434 3.7301980 2.3633385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3903766555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000305 -0.002576 -0.008092 Ang= 0.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602741192 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0018 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 -0.000053653 -0.000131299 -0.001831297 2 1 -0.000070484 -0.000195576 0.000102573 3 1 0.000466856 -0.000061518 -0.000105629 4 6 -0.001102304 0.001136440 0.002056035 5 1 0.000465050 0.000277143 -0.000042590 6 6 -0.002300412 -0.001239201 0.000558038 7 1 -0.000265155 0.000219006 0.000167144 8 1 0.000505607 -0.000126318 -0.000253975 9 6 0.002396451 -0.002221675 -0.000459421 10 1 -0.000482360 0.000076489 -0.000298005 11 1 0.000132509 0.000327672 0.000133438 12 6 0.000002207 0.000901956 0.003340671 13 1 -0.000123535 0.000201982 -0.000088204 14 6 -0.000231122 0.000827560 -0.003231396 15 1 0.000595601 -0.000059186 -0.000070178 16 1 0.000064744 0.000066524 0.000022796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003340671 RMS 0.001053370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002810231 RMS 0.000554292 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08661 0.00659 0.01511 0.01808 0.02349 Eigenvalues --- 0.02541 0.04324 0.05169 0.05209 0.05496 Eigenvalues --- 0.06403 0.06616 0.06825 0.07108 0.07418 Eigenvalues --- 0.07919 0.08189 0.08304 0.08359 0.08796 Eigenvalues --- 0.09958 0.10995 0.14985 0.15033 0.15518 Eigenvalues --- 0.18620 0.19108 0.22778 0.36541 0.36567 Eigenvalues --- 0.36744 0.36744 0.36746 0.36752 0.36947 Eigenvalues --- 0.36947 0.36947 0.36960 0.42061 0.42670 Eigenvalues --- 0.45266 0.487231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D16 D3 1 0.55621 -0.53870 0.17253 -0.16841 -0.15966 R3 R14 D19 D4 R6 1 0.15783 0.15777 -0.15467 -0.14960 -0.14560 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00286 -0.00215 -0.00186 -0.08661 2 R2 0.00394 -0.00040 -0.00001 0.00659 3 R3 0.05306 0.15783 -0.00013 0.01511 4 R4 -0.58550 -0.53870 -0.00072 0.01808 5 R5 -0.00012 0.00170 0.00003 0.02349 6 R6 -0.05327 -0.14560 -0.00011 0.02541 7 R7 -0.00425 0.00023 -0.00011 0.04324 8 R8 -0.00316 0.00299 -0.00089 0.05169 9 R9 0.58077 0.55621 -0.00063 0.05209 10 R10 -0.00316 0.00159 -0.00007 0.05496 11 R11 -0.00425 0.00058 0.00016 0.06403 12 R12 -0.05351 -0.14308 0.00032 0.06616 13 R13 -0.00012 0.00042 0.00021 0.06825 14 R14 0.05261 0.15777 -0.00012 0.07108 15 R15 0.00286 -0.00245 -0.00053 0.07418 16 R16 0.00394 0.00014 -0.00015 0.07919 17 A1 -0.01991 -0.02124 0.00019 0.08189 18 A2 -0.01311 -0.04271 -0.00001 0.08304 19 A3 -0.00199 0.05540 0.00026 0.08359 20 A4 -0.04336 -0.03021 0.00002 0.08796 21 A5 0.04266 0.03184 0.00040 0.09958 22 A6 0.11185 0.10239 -0.00043 0.10995 23 A7 -0.00670 -0.00762 -0.00013 0.14985 24 A8 -0.00031 -0.00702 0.00020 0.15033 25 A9 0.00654 0.01055 0.00072 0.15518 26 A10 0.04496 0.03184 -0.00062 0.18620 27 A11 0.01404 0.04221 -0.00106 0.19108 28 A12 -0.10820 -0.10344 -0.00283 0.22778 29 A13 0.02083 0.02644 -0.00001 0.36541 30 A14 -0.04340 -0.06273 0.00049 0.36567 31 A15 -0.00171 -0.02640 -0.00010 0.36744 32 A16 -0.00186 -0.04678 -0.00014 0.36744 33 A17 -0.04292 -0.02025 0.00003 0.36746 34 A18 -0.10852 -0.10572 0.00024 0.36752 35 A19 0.02076 0.02234 -0.00007 0.36947 36 A20 0.01435 0.02955 0.00003 0.36947 37 A21 0.04479 0.03739 0.00008 0.36947 38 A22 0.00666 0.01626 0.00004 0.36960 39 A23 -0.00031 0.00397 -0.00283 0.42061 40 A24 -0.00685 -0.01137 0.00046 0.42670 41 A25 0.11119 0.06498 -0.00087 0.45266 42 A26 -0.00178 0.09922 -0.00122 0.48723 43 A27 0.04327 0.04640 0.000001000.00000 44 A28 -0.01358 -0.03643 0.000001000.00000 45 A29 -0.04345 -0.03807 0.000001000.00000 46 A30 -0.02046 -0.02952 0.000001000.00000 47 D1 0.00829 0.05082 0.000001000.00000 48 D2 0.00839 0.06087 0.000001000.00000 49 D3 -0.16312 -0.15966 0.000001000.00000 50 D4 -0.16302 -0.14960 0.000001000.00000 51 D5 -0.05187 -0.06236 0.000001000.00000 52 D6 -0.05178 -0.05230 0.000001000.00000 53 D7 -0.00323 -0.00469 0.000001000.00000 54 D8 0.00000 -0.00465 0.000001000.00000 55 D9 -0.01620 -0.00692 0.000001000.00000 56 D10 0.01309 0.00191 0.000001000.00000 57 D11 0.01633 0.00195 0.000001000.00000 58 D12 0.00013 -0.00032 0.000001000.00000 59 D13 -0.00019 -0.01768 0.000001000.00000 60 D14 0.00305 -0.01764 0.000001000.00000 61 D15 -0.01316 -0.01991 0.000001000.00000 62 D16 -0.16729 -0.16841 0.000001000.00000 63 D17 0.00339 0.04669 0.000001000.00000 64 D18 -0.05801 -0.03206 0.000001000.00000 65 D19 -0.16451 -0.15467 0.000001000.00000 66 D20 0.00617 0.06043 0.000001000.00000 67 D21 -0.05523 -0.01831 0.000001000.00000 68 D22 0.00296 -0.01623 0.000001000.00000 69 D23 -0.01300 -0.02612 0.000001000.00000 70 D24 0.00018 -0.01563 0.000001000.00000 71 D25 0.01596 0.01756 0.000001000.00000 72 D26 0.00000 0.00768 0.000001000.00000 73 D27 0.01318 0.01817 0.000001000.00000 74 D28 0.00004 0.00388 0.000001000.00000 75 D29 -0.01592 -0.00600 0.000001000.00000 76 D30 -0.00274 0.00449 0.000001000.00000 77 D31 0.05545 0.04162 0.000001000.00000 78 D32 0.05837 0.01652 0.000001000.00000 79 D33 -0.00615 -0.06662 0.000001000.00000 80 D34 -0.00323 -0.09172 0.000001000.00000 81 D35 0.16467 0.12408 0.000001000.00000 82 D36 0.16759 0.09897 0.000001000.00000 83 D37 0.05181 0.08732 0.000001000.00000 84 D38 -0.00829 -0.05781 0.000001000.00000 85 D39 0.16279 0.17253 0.000001000.00000 86 D40 0.05204 0.05678 0.000001000.00000 87 D41 -0.00805 -0.08834 0.000001000.00000 88 D42 0.16303 0.14200 0.000001000.00000 RFO step: Lambda0=3.979405907D-05 Lambda=-1.36606827D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00454643 RMS(Int)= 0.00002128 Iteration 2 RMS(Cart)= 0.00001983 RMS(Int)= 0.00001186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02921 0.00020 0.00000 0.00054 0.00054 2.02975 R2 2.02895 -0.00004 0.00000 -0.00004 -0.00004 2.02892 R3 2.60956 -0.00207 0.00000 -0.00129 -0.00129 2.60827 R4 4.08805 -0.00040 0.00000 -0.02620 -0.02620 4.06185 R5 2.03354 0.00037 0.00000 0.00111 0.00111 2.03464 R6 2.61226 0.00034 0.00000 -0.00249 -0.00249 2.60977 R7 2.02939 -0.00010 0.00000 -0.00024 -0.00024 2.02915 R8 2.02981 0.00013 0.00000 0.00055 0.00055 2.03036 R9 4.05672 -0.00193 0.00000 -0.00596 -0.00596 4.05076 R10 2.03030 -0.00002 0.00000 0.00007 0.00007 2.03037 R11 2.02905 0.00003 0.00000 0.00018 0.00018 2.02922 R12 2.60990 0.00109 0.00000 -0.00075 -0.00074 2.60916 R13 2.03386 0.00021 0.00000 0.00064 0.00064 2.03449 R14 2.61115 -0.00281 0.00000 -0.00224 -0.00224 2.60891 R15 2.02975 0.00001 0.00000 -0.00004 -0.00004 2.02972 R16 2.02896 0.00004 0.00000 0.00018 0.00018 2.02914 A1 2.00536 -0.00004 0.00000 -0.00358 -0.00362 2.00173 A2 2.07763 0.00016 0.00000 -0.00067 -0.00070 2.07693 A3 1.58512 0.00019 0.00000 0.00196 0.00196 1.58708 A4 2.09137 -0.00017 0.00000 -0.00314 -0.00320 2.08817 A5 1.75456 0.00034 0.00000 0.00961 0.00960 1.76416 A6 1.80320 -0.00036 0.00000 0.00345 0.00346 1.80666 A7 2.04568 0.00064 0.00000 0.00335 0.00335 2.04902 A8 2.13154 -0.00124 0.00000 -0.00592 -0.00592 2.12562 A9 2.04615 0.00066 0.00000 0.00300 0.00300 2.04915 A10 2.09025 -0.00020 0.00000 -0.00453 -0.00453 2.08572 A11 2.07217 0.00003 0.00000 0.00353 0.00351 2.07568 A12 1.80291 0.00061 0.00000 0.00298 0.00297 1.80589 A13 2.00212 0.00001 0.00000 -0.00013 -0.00012 2.00200 A14 1.76995 -0.00053 0.00000 -0.00470 -0.00470 1.76525 A15 1.58950 0.00024 0.00000 0.00455 0.00453 1.59404 A16 1.58871 0.00038 0.00000 0.00549 0.00547 1.59418 A17 1.76741 -0.00001 0.00000 -0.00247 -0.00248 1.76493 A18 1.80604 -0.00018 0.00000 -0.00038 -0.00037 1.80568 A19 2.00156 -0.00002 0.00000 -0.00039 -0.00038 2.00118 A20 2.07148 0.00022 0.00000 0.00416 0.00415 2.07563 A21 2.09144 -0.00027 0.00000 -0.00471 -0.00471 2.08673 A22 2.04805 0.00067 0.00000 0.00252 0.00252 2.05057 A23 2.13246 -0.00135 0.00000 -0.00652 -0.00652 2.12594 A24 2.04552 0.00065 0.00000 0.00253 0.00252 2.04804 A25 1.79356 0.00075 0.00000 0.00712 0.00713 1.80069 A26 1.59509 -0.00050 0.00000 -0.00092 -0.00091 1.59418 A27 1.76199 -0.00043 0.00000 0.00403 0.00402 1.76601 A28 2.07818 0.00003 0.00000 -0.00187 -0.00188 2.07630 A29 2.08891 -0.00009 0.00000 -0.00165 -0.00169 2.08722 A30 2.00393 0.00013 0.00000 -0.00176 -0.00177 2.00216 D1 -2.92328 0.00004 0.00000 0.00905 0.00904 -2.91424 D2 0.59331 -0.00029 0.00000 0.00701 0.00700 0.60031 D3 -0.29034 -0.00010 0.00000 -0.00803 -0.00802 -0.29835 D4 -3.05694 -0.00043 0.00000 -0.01006 -0.01005 -3.06699 D5 1.64032 -0.00002 0.00000 0.00488 0.00486 1.64518 D6 -1.12628 -0.00035 0.00000 0.00284 0.00283 -1.12345 D7 -2.10214 -0.00002 0.00000 -0.00027 -0.00026 -2.10240 D8 -0.00329 -0.00001 0.00000 -0.00132 -0.00132 -0.00460 D9 2.01459 -0.00004 0.00000 -0.00285 -0.00286 2.01173 D10 2.16473 -0.00005 0.00000 0.00197 0.00199 2.16672 D11 -2.01960 -0.00004 0.00000 0.00092 0.00093 -2.01868 D12 -0.00173 -0.00007 0.00000 -0.00061 -0.00062 -0.00234 D13 -0.00512 0.00014 0.00000 0.00011 0.00011 -0.00501 D14 2.09373 0.00015 0.00000 -0.00094 -0.00094 2.09278 D15 -2.17158 0.00012 0.00000 -0.00247 -0.00249 -2.17407 D16 3.08043 0.00013 0.00000 -0.01004 -0.01003 3.07039 D17 -0.59154 -0.00020 0.00000 -0.01239 -0.01240 -0.60394 D18 1.13132 0.00045 0.00000 -0.00410 -0.00410 1.12722 D19 0.31392 -0.00020 0.00000 -0.01214 -0.01214 0.30178 D20 2.92514 -0.00052 0.00000 -0.01450 -0.01451 2.91063 D21 -1.63519 0.00013 0.00000 -0.00621 -0.00621 -1.64140 D22 -2.09522 -0.00018 0.00000 -0.00517 -0.00518 -2.10040 D23 2.17333 -0.00024 0.00000 -0.00575 -0.00575 2.16758 D24 -0.00314 0.00013 0.00000 0.00067 0.00067 -0.00247 D25 2.01300 0.00002 0.00000 0.00063 0.00062 2.01362 D26 -0.00164 -0.00004 0.00000 0.00005 0.00005 -0.00159 D27 -2.17811 0.00033 0.00000 0.00647 0.00647 -2.17164 D28 -0.00269 0.00001 0.00000 0.00025 0.00026 -0.00243 D29 -2.01732 -0.00005 0.00000 -0.00032 -0.00031 -2.01763 D30 2.08939 0.00032 0.00000 0.00610 0.00610 2.09550 D31 1.63911 -0.00007 0.00000 0.00096 0.00097 1.64008 D32 -1.13547 -0.00013 0.00000 0.00487 0.00487 -1.13059 D33 -2.92054 0.00035 0.00000 0.00861 0.00862 -2.91192 D34 0.58807 0.00028 0.00000 0.01252 0.01252 0.60059 D35 -0.30962 0.00020 0.00000 0.00660 0.00659 -0.30302 D36 -3.08419 0.00014 0.00000 0.01050 0.01050 -3.07370 D37 1.13439 0.00021 0.00000 -0.00217 -0.00216 1.13224 D38 -0.59145 0.00034 0.00000 -0.00475 -0.00474 -0.59618 D39 3.06640 0.00016 0.00000 0.00702 0.00702 3.07342 D40 -1.64068 0.00014 0.00000 0.00173 0.00174 -1.63895 D41 2.91666 0.00027 0.00000 -0.00085 -0.00084 2.91582 D42 0.29133 0.00009 0.00000 0.01091 0.01091 0.30224 Item Value Threshold Converged? Maximum Force 0.002810 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.014816 0.001800 NO RMS Displacement 0.004547 0.001200 NO Predicted change in Energy=-4.854107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189988 0.935621 0.104859 2 1 0 0.156621 -0.135455 0.178144 3 1 0 0.386876 1.442584 1.030582 4 6 0 0.581079 1.512970 -1.086260 5 1 0 0.813248 2.564262 -1.074626 6 6 0 0.274147 0.943185 -2.306251 7 1 0 0.539014 1.456691 -3.211323 8 1 0 0.249859 -0.127826 -2.388239 9 6 0 -1.865548 1.047468 -2.381854 10 1 0 -1.939737 -0.020911 -2.468208 11 1 0 -2.014523 1.582646 -3.300807 12 6 0 -2.200663 1.645444 -1.183322 13 1 0 -2.328958 2.714375 -1.180041 14 6 0 -1.955938 1.032397 0.029224 15 1 0 -2.031669 -0.036922 0.096069 16 1 0 -2.173107 1.555746 0.941328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074098 0.000000 3 H 1.073657 1.808279 0.000000 4 C 1.380235 2.120421 2.126897 0.000000 5 H 2.105258 3.047797 2.423192 1.076686 0.000000 6 C 2.412591 2.710995 3.375880 1.381029 2.106044 7 H 3.374967 3.764259 4.244656 2.126224 2.422270 8 H 2.711097 2.568088 3.764745 2.120629 3.048004 9 C 3.228232 3.470168 4.107828 2.807354 3.344467 10 H 3.474385 3.378019 4.449323 3.258386 4.025433 11 H 4.108171 4.446216 4.954520 3.412656 3.730380 12 C 2.806862 3.252996 3.411434 2.786585 3.152729 13 H 3.340662 4.017997 3.725595 3.149679 3.147555 14 C 2.149438 2.418462 2.580649 2.812776 3.351639 15 H 2.425216 2.192044 2.985232 3.259833 4.028677 16 H 2.582335 2.978295 2.564037 3.420305 3.741590 6 7 8 9 10 6 C 0.000000 7 H 1.073778 0.000000 8 H 1.074419 1.808804 0.000000 9 C 2.143568 2.576316 2.419980 0.000000 10 H 2.420122 2.979888 2.193662 1.074427 0.000000 11 H 2.576055 2.558207 2.980926 1.073818 1.808372 12 C 2.806924 3.413831 3.255974 1.380708 2.120318 13 H 3.343892 3.732712 4.023449 2.106580 3.048386 14 C 3.230430 4.111685 3.472144 2.412818 2.710514 15 H 3.471100 4.447261 3.374228 2.709907 2.565974 16 H 4.112305 4.960839 4.448730 3.375867 3.763674 11 12 13 14 15 11 H 0.000000 12 C 2.126578 0.000000 13 H 2.424320 1.076608 0.000000 14 C 3.375695 1.380574 2.104879 0.000000 15 H 3.763251 2.120320 3.047371 1.074079 0.000000 16 H 4.245184 2.126722 2.422172 1.073774 1.808607 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 -1.064028 -1.214518 0.176190 2 1 0 -1.082599 -1.294154 1.247171 3 1 0 -1.262529 -2.131812 -0.345257 4 6 0 -1.394848 -0.010056 -0.411075 5 1 0 -1.578050 -0.009875 -1.472060 6 6 0 -1.081283 1.198008 0.180108 7 1 0 -1.296918 2.112700 -0.339352 8 1 0 -1.104638 1.273836 1.251594 9 6 0 1.062217 1.214589 0.175706 10 1 0 1.088932 1.293406 1.246905 11 1 0 1.261209 2.131756 -0.346111 12 6 0 1.391662 0.010259 -0.413709 13 1 0 1.569447 0.008852 -1.475535 14 6 0 1.085344 -1.198115 0.179576 15 1 0 1.109335 -1.272483 1.250808 16 1 0 1.301433 -2.113232 -0.338940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369907 3.7417225 2.3728480 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6735721090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000295 -0.000065 0.006551 Ang= 0.75 deg. Keep R1 ints in memory in canonical form, NReq=4724533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602787145 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0017 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 0.000093571 -0.000566863 0.000522354 2 1 0.000062080 -0.000051894 -0.000115064 3 1 -0.000008047 0.000060947 0.000196786 4 6 -0.000676370 0.001062749 0.000792766 5 1 -0.000058596 -0.000178126 -0.000031668 6 6 -0.000936521 -0.000505210 -0.000939156 7 1 -0.000037803 -0.000115648 -0.000254107 8 1 -0.000008154 0.000152932 0.000057191 9 6 0.001109565 -0.000672128 -0.001199292 10 1 -0.000045018 0.000141464 0.000107679 11 1 0.000070592 -0.000015533 -0.000158304 12 6 0.000261965 0.000693404 0.001283656 13 1 0.000012640 -0.000146669 -0.000168957 14 6 -0.000304033 0.000217444 -0.000226993 15 1 0.000207895 -0.000084920 -0.000064864 16 1 0.000256234 0.000008052 0.000197973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283656 RMS 0.000474793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001263039 RMS 0.000267627 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07821 0.00661 0.01459 0.01517 0.02353 Eigenvalues --- 0.02543 0.04336 0.04966 0.05206 0.05507 Eigenvalues --- 0.06384 0.06601 0.06828 0.07104 0.07503 Eigenvalues --- 0.07915 0.08221 0.08313 0.08351 0.08794 Eigenvalues --- 0.09951 0.11065 0.14983 0.15004 0.15482 Eigenvalues --- 0.18586 0.19013 0.22635 0.36541 0.36588 Eigenvalues --- 0.36743 0.36744 0.36748 0.36760 0.36946 Eigenvalues --- 0.36947 0.36949 0.36968 0.41790 0.42671 Eigenvalues --- 0.45229 0.492041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D39 R3 R14 1 0.57800 -0.51391 0.16692 0.16154 0.15894 D16 D3 D4 D19 R6 1 -0.15162 -0.15047 -0.14424 -0.14161 -0.13761 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00297 -0.00228 -0.00073 -0.07821 2 R2 0.00405 0.00125 0.00002 0.00661 3 R3 0.05321 0.16154 -0.00022 0.01459 4 R4 -0.58365 -0.51391 0.00004 0.01517 5 R5 -0.00003 -0.00131 -0.00001 0.02353 6 R6 -0.05317 -0.13761 -0.00001 0.02543 7 R7 -0.00413 0.00158 -0.00013 0.04336 8 R8 -0.00305 0.00071 0.00022 0.04966 9 R9 0.58244 0.57800 -0.00002 0.05206 10 R10 -0.00305 -0.00032 -0.00001 0.05507 11 R11 -0.00413 0.00133 0.00007 0.06384 12 R12 -0.05320 -0.13516 -0.00017 0.06601 13 R13 -0.00003 -0.00176 0.00014 0.06828 14 R14 0.05288 0.15894 -0.00009 0.07104 15 R15 0.00297 -0.00195 0.00016 0.07503 16 R16 0.00405 0.00084 -0.00013 0.07915 17 A1 -0.02052 -0.01490 -0.00012 0.08221 18 A2 -0.01391 -0.04440 0.00003 0.08313 19 A3 -0.00052 0.06429 0.00010 0.08351 20 A4 -0.04460 -0.02509 -0.00003 0.08794 21 A5 0.04291 0.01500 0.00019 0.09951 22 A6 0.11057 0.08600 0.00012 0.11065 23 A7 -0.00664 -0.01109 0.00003 0.14983 24 A8 -0.00014 0.00102 0.00034 0.15004 25 A9 0.00667 0.00751 0.00067 0.15482 26 A10 0.04480 0.04780 -0.00112 0.18586 27 A11 0.01449 0.03657 0.00020 0.19013 28 A12 -0.10962 -0.11591 -0.00016 0.22635 29 A13 0.02095 0.02870 -0.00002 0.36541 30 A14 -0.04344 -0.06863 -0.00018 0.36588 31 A15 -0.00030 -0.03300 0.00008 0.36743 32 A16 -0.00050 -0.05890 0.00001 0.36744 33 A17 -0.04314 -0.01979 0.00010 0.36748 34 A18 -0.10962 -0.11664 -0.00019 0.36760 35 A19 0.02093 0.02616 -0.00004 0.36946 36 A20 0.01472 0.02390 0.00001 0.36947 37 A21 0.04453 0.05059 0.00004 0.36949 38 A22 0.00667 0.01297 0.00030 0.36968 39 A23 0.00004 0.01109 -0.00077 0.41790 40 A24 -0.00684 -0.00987 -0.00005 0.42671 41 A25 0.11024 0.05752 -0.00014 0.45229 42 A26 -0.00032 0.10069 0.00167 0.49204 43 A27 0.04318 0.03063 0.000001000.00000 44 A28 -0.01423 -0.03595 0.000001000.00000 45 A29 -0.04437 -0.03310 0.000001000.00000 46 A30 -0.02081 -0.02610 0.000001000.00000 47 D1 0.00745 0.03011 0.000001000.00000 48 D2 0.00642 0.03634 0.000001000.00000 49 D3 -0.16349 -0.15047 0.000001000.00000 50 D4 -0.16452 -0.14424 0.000001000.00000 51 D5 -0.05346 -0.08320 0.000001000.00000 52 D6 -0.05449 -0.07697 0.000001000.00000 53 D7 -0.00309 -0.00104 0.000001000.00000 54 D8 0.00002 -0.00041 0.000001000.00000 55 D9 -0.01622 -0.00032 0.000001000.00000 56 D10 0.01330 -0.00187 0.000001000.00000 57 D11 0.01641 -0.00123 0.000001000.00000 58 D12 0.00017 -0.00115 0.000001000.00000 59 D13 -0.00018 -0.01513 0.000001000.00000 60 D14 0.00293 -0.01450 0.000001000.00000 61 D15 -0.01331 -0.01441 0.000001000.00000 62 D16 -0.16547 -0.15162 0.000001000.00000 63 D17 0.00519 0.08870 0.000001000.00000 64 D18 -0.05598 -0.00781 0.000001000.00000 65 D19 -0.16380 -0.14161 0.000001000.00000 66 D20 0.00686 0.09870 0.000001000.00000 67 D21 -0.05431 0.00220 0.000001000.00000 68 D22 0.00324 -0.00407 0.000001000.00000 69 D23 -0.01296 -0.01507 0.000001000.00000 70 D24 0.00020 -0.01569 0.000001000.00000 71 D25 0.01624 0.01883 0.000001000.00000 72 D26 0.00004 0.00783 0.000001000.00000 73 D27 0.01320 0.00721 0.000001000.00000 74 D28 0.00002 0.00516 0.000001000.00000 75 D29 -0.01618 -0.00584 0.000001000.00000 76 D30 -0.00303 -0.00646 0.000001000.00000 77 D31 0.05453 0.04119 0.000001000.00000 78 D32 0.05630 0.00014 0.000001000.00000 79 D33 -0.00679 -0.09077 0.000001000.00000 80 D34 -0.00502 -0.13182 0.000001000.00000 81 D35 0.16394 0.12354 0.000001000.00000 82 D36 0.16571 0.08249 0.000001000.00000 83 D37 0.05458 0.10419 0.000001000.00000 84 D38 -0.00630 -0.03815 0.000001000.00000 85 D39 0.16449 0.16692 0.000001000.00000 86 D40 0.05362 0.05860 0.000001000.00000 87 D41 -0.00726 -0.08374 0.000001000.00000 88 D42 0.16354 0.12133 0.000001000.00000 RFO step: Lambda0=6.871294869D-06 Lambda=-2.55506680D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232820 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02975 0.00004 0.00000 0.00011 0.00011 2.02986 R2 2.02892 0.00020 0.00000 0.00067 0.00067 2.02959 R3 2.60827 0.00039 0.00000 0.00222 0.00222 2.61049 R4 4.06185 -0.00040 0.00000 -0.01371 -0.01371 4.04814 R5 2.03464 -0.00019 0.00000 -0.00068 -0.00068 2.03396 R6 2.60977 0.00121 0.00000 0.00129 0.00129 2.61105 R7 2.02915 0.00015 0.00000 0.00049 0.00049 2.02963 R8 2.03036 -0.00016 0.00000 -0.00049 -0.00049 2.02986 R9 4.05076 -0.00116 0.00000 -0.00335 -0.00335 4.04741 R10 2.03037 -0.00015 0.00000 -0.00049 -0.00049 2.02988 R11 2.02922 0.00012 0.00000 0.00041 0.00041 2.02963 R12 2.60916 0.00126 0.00000 0.00158 0.00158 2.61074 R13 2.03449 -0.00015 0.00000 -0.00054 -0.00054 2.03395 R14 2.60891 0.00003 0.00000 0.00182 0.00182 2.61073 R15 2.02972 0.00007 0.00000 0.00017 0.00017 2.02988 R16 2.02914 0.00012 0.00000 0.00040 0.00040 2.02954 A1 2.00173 -0.00002 0.00000 -0.00132 -0.00133 2.00040 A2 2.07693 -0.00005 0.00000 -0.00184 -0.00184 2.07509 A3 1.58708 0.00032 0.00000 0.00356 0.00356 1.59064 A4 2.08817 0.00013 0.00000 0.00037 0.00037 2.08854 A5 1.76416 0.00002 0.00000 0.00282 0.00282 1.76698 A6 1.80666 -0.00045 0.00000 -0.00085 -0.00085 1.80582 A7 2.04902 0.00002 0.00000 0.00029 0.00028 2.04931 A8 2.12562 0.00012 0.00000 0.00086 0.00086 2.12648 A9 2.04915 -0.00007 0.00000 -0.00033 -0.00033 2.04882 A10 2.08572 0.00022 0.00000 0.00188 0.00187 2.08760 A11 2.07568 -0.00013 0.00000 -0.00012 -0.00012 2.07556 A12 1.80589 -0.00003 0.00000 -0.00081 -0.00081 1.80508 A13 2.00200 -0.00007 0.00000 -0.00040 -0.00041 2.00159 A14 1.76525 -0.00021 0.00000 -0.00293 -0.00293 1.76232 A15 1.59404 0.00016 0.00000 0.00101 0.00101 1.59505 A16 1.59418 0.00017 0.00000 0.00131 0.00131 1.59549 A17 1.76493 -0.00005 0.00000 -0.00189 -0.00189 1.76304 A18 1.80568 -0.00019 0.00000 -0.00124 -0.00124 1.80443 A19 2.00118 -0.00002 0.00000 0.00013 0.00013 2.00131 A20 2.07563 -0.00006 0.00000 -0.00022 -0.00022 2.07542 A21 2.08673 0.00012 0.00000 0.00104 0.00104 2.08777 A22 2.05057 -0.00015 0.00000 -0.00165 -0.00165 2.04892 A23 2.12594 0.00004 0.00000 0.00029 0.00029 2.12623 A24 2.04804 0.00015 0.00000 0.00102 0.00102 2.04906 A25 1.80069 0.00012 0.00000 0.00277 0.00277 1.80346 A26 1.59418 -0.00007 0.00000 -0.00030 -0.00030 1.59387 A27 1.76601 -0.00032 0.00000 -0.00017 -0.00018 1.76583 A28 2.07630 -0.00007 0.00000 -0.00184 -0.00184 2.07446 A29 2.08722 0.00018 0.00000 0.00152 0.00152 2.08874 A30 2.00216 0.00002 0.00000 -0.00104 -0.00104 2.00112 D1 -2.91424 0.00001 0.00000 0.00375 0.00375 -2.91049 D2 0.60031 -0.00020 0.00000 0.00136 0.00136 0.60166 D3 -0.29835 0.00013 0.00000 -0.00247 -0.00247 -0.30082 D4 -3.06699 -0.00007 0.00000 -0.00486 -0.00486 -3.07185 D5 1.64518 -0.00009 0.00000 0.00063 0.00063 1.64581 D6 -1.12345 -0.00030 0.00000 -0.00176 -0.00176 -1.12522 D7 -2.10240 0.00011 0.00000 0.00256 0.00257 -2.09983 D8 -0.00460 0.00004 0.00000 0.00102 0.00102 -0.00358 D9 2.01173 0.00000 0.00000 -0.00014 -0.00014 2.01159 D10 2.16672 0.00005 0.00000 0.00281 0.00280 2.16952 D11 -2.01868 -0.00002 0.00000 0.00126 0.00126 -2.01742 D12 -0.00234 -0.00006 0.00000 0.00010 0.00010 -0.00224 D13 -0.00501 0.00008 0.00000 0.00154 0.00154 -0.00347 D14 2.09278 0.00001 0.00000 -0.00001 -0.00001 2.09277 D15 -2.17407 -0.00003 0.00000 -0.00117 -0.00117 -2.17524 D16 3.07039 0.00018 0.00000 -0.00301 -0.00301 3.06738 D17 -0.60394 0.00022 0.00000 -0.00037 -0.00037 -0.60431 D18 1.12722 0.00035 0.00000 0.00031 0.00031 1.12753 D19 0.30178 -0.00005 0.00000 -0.00552 -0.00553 0.29625 D20 2.91063 -0.00001 0.00000 -0.00288 -0.00288 2.90775 D21 -1.64140 0.00013 0.00000 -0.00220 -0.00220 -1.64360 D22 -2.10040 0.00012 0.00000 0.00090 0.00090 -2.09949 D23 2.16758 0.00011 0.00000 0.00070 0.00070 2.16828 D24 -0.00247 0.00008 0.00000 0.00085 0.00085 -0.00162 D25 2.01362 -0.00002 0.00000 0.00040 0.00040 2.01402 D26 -0.00159 -0.00004 0.00000 0.00020 0.00020 -0.00139 D27 -2.17164 -0.00007 0.00000 0.00035 0.00035 -2.17130 D28 -0.00243 0.00003 0.00000 0.00094 0.00094 -0.00149 D29 -2.01763 0.00002 0.00000 0.00073 0.00073 -2.01690 D30 2.09550 -0.00002 0.00000 0.00088 0.00088 2.09638 D31 1.64008 -0.00003 0.00000 0.00100 0.00100 1.64107 D32 -1.13059 -0.00017 0.00000 0.00181 0.00181 -1.12879 D33 -2.91192 0.00003 0.00000 0.00174 0.00174 -2.91018 D34 0.60059 -0.00011 0.00000 0.00255 0.00255 0.60314 D35 -0.30302 0.00011 0.00000 0.00372 0.00373 -0.29930 D36 -3.07370 -0.00003 0.00000 0.00454 0.00454 -3.06916 D37 1.13224 0.00017 0.00000 -0.00125 -0.00126 1.13098 D38 -0.59618 0.00021 0.00000 -0.00195 -0.00195 -0.59814 D39 3.07342 -0.00006 0.00000 0.00119 0.00119 3.07461 D40 -1.63895 0.00009 0.00000 0.00009 0.00009 -1.63886 D41 2.91582 0.00013 0.00000 -0.00061 -0.00060 2.91522 D42 0.30224 -0.00013 0.00000 0.00254 0.00254 0.30478 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.007633 0.001800 NO RMS Displacement 0.002328 0.001200 NO Predicted change in Energy=-9.340194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186387 0.935328 0.106677 2 1 0 0.155869 -0.135975 0.178730 3 1 0 0.386060 1.440488 1.033201 4 6 0 0.578011 1.513261 -1.085345 5 1 0 0.811282 2.563939 -1.073649 6 6 0 0.272860 0.943467 -2.306550 7 1 0 0.534975 1.457610 -3.212366 8 1 0 0.250137 -0.127279 -2.389017 9 6 0 -1.865072 1.046833 -2.383117 10 1 0 -1.940204 -0.021250 -2.469061 11 1 0 -2.011841 1.581941 -3.302719 12 6 0 -2.199504 1.645602 -1.183827 13 1 0 -2.328139 2.714208 -1.182730 14 6 0 -1.952156 1.033703 0.029866 15 1 0 -2.028569 -0.035674 0.096423 16 1 0 -2.169407 1.556077 0.942759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074157 0.000000 3 H 1.074012 1.807856 0.000000 4 C 1.381409 2.120394 2.128469 0.000000 5 H 2.106190 3.047549 2.425237 1.076326 0.000000 6 C 2.414789 2.712102 3.378428 1.381710 2.106151 7 H 3.377919 3.766002 4.248213 2.128184 2.423720 8 H 2.713243 2.569492 3.766689 2.120951 3.047578 9 C 3.228001 3.470777 4.110205 2.805427 3.343529 10 H 3.474458 3.378976 4.451294 3.257423 4.025053 11 H 4.107833 4.446425 4.956828 3.410102 3.728685 12 C 2.803990 3.252439 3.412100 2.782410 3.149653 13 H 3.339135 4.018384 3.728216 3.146024 3.144907 14 C 2.142182 2.415383 2.576706 2.806318 3.346036 15 H 2.418467 2.188288 2.981114 3.254234 4.023905 16 H 2.575680 2.975514 2.559678 3.415164 3.737136 6 7 8 9 10 6 C 0.000000 7 H 1.074035 0.000000 8 H 1.074158 1.808566 0.000000 9 C 2.141798 2.572278 2.419232 0.000000 10 H 2.419658 2.977590 2.194367 1.074166 0.000000 11 H 2.572909 2.551449 2.978730 1.074035 1.808409 12 C 2.804654 3.409940 3.255201 1.381545 2.120721 13 H 3.341211 3.727718 4.022025 2.106063 3.047601 14 C 3.227643 4.108235 3.471163 2.414590 2.712509 15 H 3.468367 4.444068 3.373175 2.710475 2.567046 16 H 4.110713 4.958673 4.448439 3.378372 3.765768 11 12 13 14 15 11 H 0.000000 12 C 2.128139 0.000000 13 H 2.424134 1.076321 0.000000 14 C 3.377907 1.381540 2.106146 0.000000 15 H 3.764456 2.120129 3.047594 1.074168 0.000000 16 H 4.248479 2.128682 2.425730 1.073985 1.808256 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 -1.070123 -1.208098 0.176547 2 1 0 -1.092488 -1.286105 1.247634 3 1 0 -1.278358 -2.124630 -0.343173 4 6 0 -1.391974 -0.000298 -0.411606 5 1 0 -1.575929 0.001108 -1.472094 6 6 0 -1.071102 1.206689 0.179449 7 1 0 -1.276737 2.123581 -0.340718 8 1 0 -1.095783 1.283383 1.250581 9 6 0 1.070694 1.207868 0.176634 10 1 0 1.098580 1.286190 1.247578 11 1 0 1.274707 2.124134 -0.345272 12 6 0 1.390435 0.000234 -0.413324 13 1 0 1.568977 -0.000519 -1.474733 14 6 0 1.072057 -1.206720 0.178748 15 1 0 1.095792 -1.280853 1.250092 16 1 0 1.281316 -2.124335 -0.338590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5310263 3.7534128 2.3758000 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7258448109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000014 0.000157 0.003761 Ang= 0.43 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602794954 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0017 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 0.000034799 -0.000440851 -0.000101578 2 1 0.000073603 -0.000075567 -0.000090441 3 1 -0.000091369 0.000114252 -0.000110109 4 6 0.000000256 0.000301216 -0.000077430 5 1 -0.000203162 0.000119949 0.000020296 6 6 -0.000297361 0.000031525 0.000204521 7 1 0.000158534 -0.000090492 0.000094974 8 1 -0.000127937 -0.000055213 0.000068619 9 6 0.000304184 -0.000065075 0.000120661 10 1 0.000085548 -0.000067720 0.000079153 11 1 -0.000084544 -0.000030440 0.000091913 12 6 0.000005219 0.000210085 0.000179199 13 1 0.000061430 0.000079704 0.000024288 14 6 -0.000024901 -0.000066396 -0.000393134 15 1 -0.000028750 -0.000056988 -0.000026861 16 1 0.000134453 0.000092012 -0.000084071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440851 RMS 0.000147212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429067 RMS 0.000122906 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06966 0.00557 0.01101 0.01561 0.02357 Eigenvalues --- 0.02652 0.04240 0.05191 0.05409 0.05537 Eigenvalues --- 0.06349 0.06503 0.06796 0.07113 0.07527 Eigenvalues --- 0.07890 0.08291 0.08313 0.08390 0.08794 Eigenvalues --- 0.10023 0.11066 0.14634 0.14997 0.15142 Eigenvalues --- 0.17797 0.19016 0.23034 0.36541 0.36607 Eigenvalues --- 0.36738 0.36744 0.36746 0.36788 0.36946 Eigenvalues --- 0.36947 0.36949 0.37026 0.41675 0.42657 Eigenvalues --- 0.45214 0.499291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D39 R3 D3 1 0.55446 -0.54829 0.16064 0.15647 -0.15493 R14 R6 R12 D4 D34 1 0.14724 -0.14207 -0.13651 -0.13375 -0.13313 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00302 0.00054 -0.00006 -0.06966 2 R2 0.00411 -0.00002 0.00008 0.00557 3 R3 0.05321 0.15647 -0.00006 0.01101 4 R4 -0.58288 -0.54829 0.00003 0.01561 5 R5 0.00001 0.00039 0.00001 0.02357 6 R6 -0.05310 -0.14207 -0.00007 0.02652 7 R7 -0.00408 -0.00113 -0.00009 0.04240 8 R8 -0.00300 0.00219 -0.00004 0.05191 9 R9 0.58329 0.55446 -0.00008 0.05409 10 R10 -0.00300 0.00146 0.00006 0.05537 11 R11 -0.00408 -0.00148 0.00010 0.06349 12 R12 -0.05306 -0.13651 0.00012 0.06503 13 R13 0.00001 0.00028 0.00008 0.06796 14 R14 0.05305 0.14724 0.00003 0.07113 15 R15 0.00302 0.00072 -0.00001 0.07527 16 R16 0.00411 -0.00076 -0.00006 0.07890 17 A1 -0.02081 -0.01035 -0.00007 0.08291 18 A2 -0.01429 -0.04680 0.00004 0.08313 19 A3 0.00018 0.07807 -0.00018 0.08390 20 A4 -0.04487 -0.03071 0.00000 0.08794 21 A5 0.04304 0.00508 -0.00007 0.10023 22 A6 0.10985 0.08829 -0.00001 0.11066 23 A7 -0.00664 -0.00283 0.00037 0.14634 24 A8 -0.00005 -0.02011 0.00001 0.14997 25 A9 0.00673 0.01488 0.00019 0.15142 26 A10 0.04449 0.05058 -0.00033 0.17797 27 A11 0.01443 0.02604 -0.00003 0.19016 28 A12 -0.11014 -0.11106 -0.00077 0.23034 29 A13 0.02084 0.02808 0.00001 0.36541 30 A14 -0.04324 -0.05431 0.00008 0.36607 31 A15 0.00022 -0.03796 0.00004 0.36738 32 A16 0.00006 -0.06083 0.00000 0.36744 33 A17 -0.04312 -0.01333 0.00003 0.36746 34 A18 -0.11005 -0.11252 0.00012 0.36788 35 A19 0.02088 0.02717 -0.00001 0.36946 36 A20 0.01460 0.01735 -0.00001 0.36947 37 A21 0.04435 0.05111 0.00001 0.36949 38 A22 0.00667 0.02249 -0.00017 0.37026 39 A23 0.00016 -0.01363 -0.00004 0.41675 40 A24 -0.00679 0.00171 -0.00006 0.42657 41 A25 0.10975 0.06918 -0.00019 0.45214 42 A26 0.00029 0.10766 -0.00050 0.49929 43 A27 0.04309 0.02154 0.000001000.00000 44 A28 -0.01440 -0.03648 0.000001000.00000 45 A29 -0.04461 -0.04005 0.000001000.00000 46 A30 -0.02088 -0.02373 0.000001000.00000 47 D1 0.00701 0.02905 0.000001000.00000 48 D2 0.00551 0.05023 0.000001000.00000 49 D3 -0.16373 -0.15493 0.000001000.00000 50 D4 -0.16523 -0.13375 0.000001000.00000 51 D5 -0.05402 -0.10100 0.000001000.00000 52 D6 -0.05551 -0.07982 0.000001000.00000 53 D7 -0.00308 -0.00277 0.000001000.00000 54 D8 0.00002 0.00155 0.000001000.00000 55 D9 -0.01619 0.00451 0.000001000.00000 56 D10 0.01323 -0.01065 0.000001000.00000 57 D11 0.01633 -0.00633 0.000001000.00000 58 D12 0.00012 -0.00337 0.000001000.00000 59 D13 -0.00013 -0.01469 0.000001000.00000 60 D14 0.00298 -0.01038 0.000001000.00000 61 D15 -0.01323 -0.00741 0.000001000.00000 62 D16 -0.16482 -0.12819 0.000001000.00000 63 D17 0.00598 0.09628 0.000001000.00000 64 D18 -0.05489 -0.00671 0.000001000.00000 65 D19 -0.16362 -0.10345 0.000001000.00000 66 D20 0.00718 0.12102 0.000001000.00000 67 D21 -0.05369 0.01803 0.000001000.00000 68 D22 0.00331 0.00530 0.000001000.00000 69 D23 -0.01295 -0.00714 0.000001000.00000 70 D24 0.00014 -0.01306 0.000001000.00000 71 D25 0.01628 0.01659 0.000001000.00000 72 D26 0.00002 0.00415 0.000001000.00000 73 D27 0.01311 -0.00177 0.000001000.00000 74 D28 0.00001 0.00286 0.000001000.00000 75 D29 -0.01625 -0.00958 0.000001000.00000 76 D30 -0.00316 -0.01550 0.000001000.00000 77 D31 0.05384 0.03349 0.000001000.00000 78 D32 0.05508 0.00079 0.000001000.00000 79 D33 -0.00710 -0.10043 0.000001000.00000 80 D34 -0.00586 -0.13313 0.000001000.00000 81 D35 0.16368 0.10477 0.000001000.00000 82 D36 0.16492 0.07207 0.000001000.00000 83 D37 0.05557 0.10418 0.000001000.00000 84 D38 -0.00545 -0.05297 0.000001000.00000 85 D39 0.16529 0.16064 0.000001000.00000 86 D40 0.05409 0.06728 0.000001000.00000 87 D41 -0.00693 -0.08988 0.000001000.00000 88 D42 0.16382 0.12374 0.000001000.00000 RFO step: Lambda0=4.869463070D-08 Lambda=-8.28940730D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219656 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02986 0.00007 0.00000 0.00025 0.00025 2.03012 R2 2.02959 -0.00006 0.00000 -0.00012 -0.00012 2.02947 R3 2.61049 -0.00019 0.00000 -0.00066 -0.00066 2.60983 R4 4.04814 -0.00017 0.00000 -0.00564 -0.00564 4.04250 R5 2.03396 0.00007 0.00000 0.00016 0.00016 2.03412 R6 2.61105 -0.00029 0.00000 -0.00065 -0.00065 2.61041 R7 2.02963 -0.00008 0.00000 -0.00025 -0.00025 2.02939 R8 2.02986 0.00005 0.00000 0.00015 0.00015 2.03001 R9 4.04741 -0.00028 0.00000 -0.00435 -0.00435 4.04307 R10 2.02988 0.00006 0.00000 0.00016 0.00016 2.03004 R11 2.02963 -0.00008 0.00000 -0.00024 -0.00024 2.02940 R12 2.61074 -0.00017 0.00000 -0.00026 -0.00026 2.61048 R13 2.03395 0.00007 0.00000 0.00018 0.00018 2.03414 R14 2.61073 -0.00040 0.00000 -0.00080 -0.00080 2.60993 R15 2.02988 0.00006 0.00000 0.00022 0.00022 2.03010 R16 2.02954 -0.00005 0.00000 -0.00014 -0.00014 2.02940 A1 2.00040 0.00007 0.00000 0.00027 0.00027 2.00067 A2 2.07509 -0.00003 0.00000 -0.00070 -0.00070 2.07439 A3 1.59064 0.00015 0.00000 0.00297 0.00297 1.59361 A4 2.08854 -0.00004 0.00000 -0.00106 -0.00106 2.08748 A5 1.76698 -0.00012 0.00000 0.00014 0.00014 1.76712 A6 1.80582 -0.00003 0.00000 0.00002 0.00002 1.80583 A7 2.04931 0.00020 0.00000 0.00115 0.00115 2.05046 A8 2.12648 -0.00040 0.00000 -0.00259 -0.00259 2.12389 A9 2.04882 0.00019 0.00000 0.00116 0.00116 2.04998 A10 2.08760 -0.00003 0.00000 -0.00041 -0.00042 2.08718 A11 2.07556 -0.00003 0.00000 -0.00039 -0.00039 2.07517 A12 1.80508 0.00006 0.00000 0.00070 0.00070 1.80578 A13 2.00159 0.00003 0.00000 0.00005 0.00005 2.00164 A14 1.76232 0.00000 0.00000 0.00088 0.00088 1.76320 A15 1.59505 0.00000 0.00000 -0.00010 -0.00010 1.59494 A16 1.59549 -0.00001 0.00000 0.00076 0.00076 1.59625 A17 1.76304 -0.00001 0.00000 -0.00034 -0.00034 1.76270 A18 1.80443 0.00006 0.00000 0.00088 0.00088 1.80532 A19 2.00131 0.00004 0.00000 0.00035 0.00035 2.00166 A20 2.07542 -0.00001 0.00000 -0.00036 -0.00036 2.07506 A21 2.08777 -0.00004 0.00000 -0.00063 -0.00063 2.08714 A22 2.04892 0.00020 0.00000 0.00032 0.00032 2.04924 A23 2.12623 -0.00043 0.00000 -0.00237 -0.00237 2.12386 A24 2.04906 0.00021 0.00000 0.00103 0.00102 2.05008 A25 1.80346 0.00012 0.00000 0.00213 0.00213 1.80559 A26 1.59387 0.00001 0.00000 0.00035 0.00035 1.59423 A27 1.76583 -0.00014 0.00000 -0.00035 -0.00035 1.76548 A28 2.07446 -0.00001 0.00000 -0.00038 -0.00038 2.07408 A29 2.08874 -0.00004 0.00000 -0.00078 -0.00078 2.08796 A30 2.00112 0.00006 0.00000 0.00005 0.00005 2.00116 D1 -2.91049 0.00001 0.00000 0.00058 0.00058 -2.90991 D2 0.60166 -0.00001 0.00000 0.00115 0.00115 0.60282 D3 -0.30082 0.00005 0.00000 -0.00240 -0.00240 -0.30322 D4 -3.07185 0.00002 0.00000 -0.00183 -0.00183 -3.07368 D5 1.64581 -0.00014 0.00000 -0.00273 -0.00273 1.64308 D6 -1.12522 -0.00017 0.00000 -0.00216 -0.00216 -1.12737 D7 -2.09983 0.00002 0.00000 0.00344 0.00344 -2.09638 D8 -0.00358 0.00002 0.00000 0.00350 0.00350 -0.00008 D9 2.01159 0.00007 0.00000 0.00359 0.00359 2.01518 D10 2.16952 -0.00008 0.00000 0.00247 0.00247 2.17199 D11 -2.01742 -0.00007 0.00000 0.00253 0.00253 -2.01489 D12 -0.00224 -0.00002 0.00000 0.00261 0.00261 0.00037 D13 -0.00347 0.00003 0.00000 0.00357 0.00358 0.00011 D14 2.09277 0.00004 0.00000 0.00363 0.00364 2.09641 D15 -2.17524 0.00008 0.00000 0.00372 0.00372 -2.17151 D16 3.06738 0.00019 0.00000 0.00093 0.00093 3.06831 D17 -0.60431 0.00013 0.00000 -0.00063 -0.00063 -0.60494 D18 1.12753 0.00015 0.00000 -0.00046 -0.00046 1.12706 D19 0.29625 0.00016 0.00000 0.00150 0.00150 0.29775 D20 2.90775 0.00010 0.00000 -0.00006 -0.00006 2.90769 D21 -1.64360 0.00013 0.00000 0.00011 0.00011 -1.64349 D22 -2.09949 0.00003 0.00000 0.00208 0.00208 -2.09742 D23 2.16828 -0.00001 0.00000 0.00159 0.00159 2.16987 D24 -0.00162 0.00002 0.00000 0.00207 0.00207 0.00045 D25 2.01402 0.00003 0.00000 0.00188 0.00188 2.01590 D26 -0.00139 0.00000 0.00000 0.00139 0.00139 0.00000 D27 -2.17130 0.00002 0.00000 0.00188 0.00188 -2.16942 D28 -0.00149 0.00000 0.00000 0.00175 0.00175 0.00026 D29 -2.01690 -0.00003 0.00000 0.00126 0.00126 -2.01564 D30 2.09638 0.00000 0.00000 0.00175 0.00175 2.09812 D31 1.64107 -0.00008 0.00000 -0.00205 -0.00205 1.63902 D32 -1.12879 -0.00010 0.00000 0.00081 0.00081 -1.12797 D33 -2.91018 -0.00007 0.00000 -0.00074 -0.00074 -2.91092 D34 0.60314 -0.00009 0.00000 0.00212 0.00212 0.60527 D35 -0.29930 -0.00008 0.00000 -0.00195 -0.00195 -0.30125 D36 -3.06916 -0.00010 0.00000 0.00091 0.00091 -3.06825 D37 1.13098 0.00007 0.00000 -0.00315 -0.00315 1.12783 D38 -0.59814 -0.00001 0.00000 -0.00471 -0.00471 -0.60285 D39 3.07461 -0.00004 0.00000 -0.00246 -0.00246 3.07215 D40 -1.63886 0.00005 0.00000 -0.00014 -0.00014 -1.63900 D41 2.91522 -0.00003 0.00000 -0.00170 -0.00170 2.91351 D42 0.30478 -0.00006 0.00000 0.00055 0.00055 0.30533 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.007989 0.001800 NO RMS Displacement 0.002196 0.001200 NO Predicted change in Energy=-4.119169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184844 0.933666 0.105298 2 1 0 0.156002 -0.138006 0.174503 3 1 0 0.385460 1.436823 1.032636 4 6 0 0.577162 1.514353 -1.084752 5 1 0 0.809707 2.565265 -1.071768 6 6 0 0.271734 0.944677 -2.305554 7 1 0 0.534151 1.458854 -3.211110 8 1 0 0.250047 -0.126185 -2.387831 9 6 0 -1.864016 1.045621 -2.381970 10 1 0 -1.938895 -0.022726 -2.465869 11 1 0 -2.011051 1.579201 -3.302272 12 6 0 -2.200052 1.646239 -1.184212 13 1 0 -2.328362 2.714982 -1.184571 14 6 0 -1.950581 1.035126 0.028959 15 1 0 -2.029007 -0.034173 0.096304 16 1 0 -2.166453 1.558561 0.941485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074291 0.000000 3 H 1.073951 1.808074 0.000000 4 C 1.381061 2.119761 2.127461 0.000000 5 H 2.106669 3.047654 2.425260 1.076412 0.000000 6 C 2.412442 2.708556 3.376190 1.381367 2.106644 7 H 3.375855 3.762357 4.246407 2.127517 2.424224 8 H 2.709839 2.564086 3.763101 2.120468 3.047810 9 C 3.224416 3.466554 4.107642 2.803896 3.342864 10 H 3.469272 3.372454 4.446623 3.255863 4.024429 11 H 4.104899 4.442170 4.955297 3.408878 3.728826 12 C 2.803270 3.252787 3.412206 2.782122 3.148953 13 H 3.339619 4.019787 3.730218 3.145400 3.143662 14 C 2.139197 2.415598 2.574066 2.803479 3.342472 15 H 2.416180 2.188871 2.978288 3.253450 4.022408 16 H 2.572605 2.976642 2.556440 3.411013 3.731510 6 7 8 9 10 6 C 0.000000 7 H 1.073905 0.000000 8 H 1.074237 1.808549 0.000000 9 C 2.139499 2.570883 2.417110 0.000000 10 H 2.418357 2.977654 2.192775 1.074249 0.000000 11 H 2.570442 2.549676 2.976089 1.073910 1.808576 12 C 2.803448 3.408709 3.254715 1.381408 2.120446 13 H 3.339323 3.725412 4.020977 2.106217 3.047697 14 C 3.224410 4.105056 3.468758 2.412506 2.709863 15 H 3.467056 4.442735 3.372459 2.708324 2.563783 16 H 4.106686 4.954518 4.445468 3.376379 3.763286 11 12 13 14 15 11 H 0.000000 12 C 2.127532 0.000000 13 H 2.423910 1.076418 0.000000 14 C 3.375911 1.381115 2.106488 0.000000 15 H 3.762129 2.119613 3.047640 1.074285 0.000000 16 H 4.246652 2.127770 2.425622 1.073913 1.808321 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 -1.070286 -1.205469 0.178181 2 1 0 -1.094580 -1.280555 1.249570 3 1 0 -1.280583 -2.122530 -0.339648 4 6 0 -1.391163 0.000795 -0.412829 5 1 0 -1.574182 0.001126 -1.473567 6 6 0 -1.068691 1.206972 0.178208 7 1 0 -1.273398 2.123871 -0.342045 8 1 0 -1.094572 1.283531 1.249401 9 6 0 1.070807 1.205460 0.178205 10 1 0 1.098202 1.281700 1.249395 11 1 0 1.276277 2.122164 -0.342100 12 6 0 1.390959 -0.001076 -0.413456 13 1 0 1.569479 -0.000566 -1.474967 14 6 0 1.068910 -1.207045 0.177645 15 1 0 1.094290 -1.282079 1.249006 16 1 0 1.275857 -2.124487 -0.340777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368286 3.7573417 2.3794974 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8336309287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000123 0.000590 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602798377 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0017 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 0.000182570 -0.000323329 0.000445337 2 1 -0.000013592 0.000021430 -0.000054572 3 1 -0.000155982 0.000050872 0.000040628 4 6 0.000054493 0.000242688 -0.000268336 5 1 -0.000215454 0.000014843 0.000020020 6 6 -0.000079748 0.000009430 -0.000216497 7 1 0.000120513 -0.000077837 -0.000062516 8 1 -0.000078492 0.000007949 0.000056844 9 6 0.000003790 0.000036023 -0.000181137 10 1 0.000096349 0.000000445 0.000049627 11 1 -0.000106946 -0.000067038 -0.000067469 12 6 0.000264189 0.000321555 -0.000225505 13 1 0.000041075 -0.000014847 0.000053496 14 6 -0.000167320 -0.000274544 0.000369649 15 1 -0.000011036 0.000021037 -0.000000458 16 1 0.000065592 0.000031322 0.000040889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445337 RMS 0.000156742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461452 RMS 0.000092949 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06822 0.00360 0.01452 0.01711 0.02360 Eigenvalues --- 0.02679 0.04190 0.05185 0.05492 0.05658 Eigenvalues --- 0.06273 0.06444 0.06770 0.07161 0.07522 Eigenvalues --- 0.07832 0.08231 0.08325 0.08360 0.08801 Eigenvalues --- 0.10072 0.11077 0.13578 0.14989 0.15074 Eigenvalues --- 0.17301 0.19051 0.23011 0.36541 0.36612 Eigenvalues --- 0.36737 0.36744 0.36745 0.36792 0.36946 Eigenvalues --- 0.36947 0.36949 0.37053 0.41820 0.42654 Eigenvalues --- 0.45158 0.509431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R3 D3 R14 1 0.59861 -0.51190 -0.16709 0.16300 -0.15530 D39 R6 D42 R12 D4 1 -0.15334 0.13493 -0.13183 0.12915 0.12644 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00303 -0.00075 -0.00010 -0.06822 2 R2 0.00411 -0.00134 0.00007 0.00360 3 R3 0.05316 -0.16709 0.00001 0.01452 4 R4 -0.58276 0.59861 0.00017 0.01711 5 R5 0.00001 0.00049 0.00000 0.02360 6 R6 -0.05311 0.13493 -0.00007 0.02679 7 R7 -0.00408 -0.00003 0.00003 0.04190 8 R8 -0.00299 -0.00228 -0.00002 0.05185 9 R9 0.58327 -0.51190 -0.00004 0.05492 10 R10 -0.00299 -0.00160 0.00014 0.05658 11 R11 -0.00408 0.00049 -0.00001 0.06273 12 R12 -0.05306 0.12915 0.00001 0.06444 13 R13 0.00001 0.00001 0.00003 0.06770 14 R14 0.05313 -0.15530 0.00006 0.07161 15 R15 0.00303 -0.00099 0.00001 0.07522 16 R16 0.00411 -0.00056 0.00006 0.07832 17 A1 -0.02100 0.01371 0.00001 0.08231 18 A2 -0.01455 0.05213 0.00002 0.08325 19 A3 0.00035 -0.08799 0.00004 0.08360 20 A4 -0.04495 0.02863 0.00003 0.08801 21 A5 0.04309 -0.00199 -0.00010 0.10072 22 A6 0.10979 -0.09298 0.00009 0.11077 23 A7 -0.00674 0.00379 -0.00024 0.13578 24 A8 0.00007 0.02236 -0.00001 0.14989 25 A9 0.00672 -0.01312 0.00011 0.15074 26 A10 0.04456 -0.05281 -0.00015 0.17301 27 A11 0.01455 -0.01632 -0.00012 0.19051 28 A12 -0.11016 0.10563 0.00013 0.23011 29 A13 0.02091 -0.02269 0.00000 0.36541 30 A14 -0.04312 0.03813 -0.00001 0.36612 31 A15 0.00007 0.03474 -0.00002 0.36737 32 A16 0.00003 0.05261 0.00000 0.36744 33 A17 -0.04313 0.00718 -0.00001 0.36745 34 A18 -0.11012 0.10677 -0.00001 0.36792 35 A19 0.02095 -0.02217 0.00000 0.36946 36 A20 0.01465 -0.01102 0.00000 0.36947 37 A21 0.04447 -0.05212 -0.00001 0.36949 38 A22 0.00673 -0.02277 0.00006 0.37053 39 A23 0.00003 0.01854 0.00024 0.41820 40 A24 -0.00671 -0.00127 -0.00008 0.42654 41 A25 0.10979 -0.07832 -0.00005 0.45158 42 A26 0.00040 -0.11321 0.00068 0.50943 43 A27 0.04304 -0.02278 0.000001000.00000 44 A28 -0.01459 0.03764 0.000001000.00000 45 A29 -0.04473 0.04314 0.000001000.00000 46 A30 -0.02097 0.02821 0.000001000.00000 47 D1 0.00688 -0.03409 0.000001000.00000 48 D2 0.00537 -0.07065 0.000001000.00000 49 D3 -0.16372 0.16300 0.000001000.00000 50 D4 -0.16524 0.12644 0.000001000.00000 51 D5 -0.05422 0.10873 0.000001000.00000 52 D6 -0.05573 0.07217 0.000001000.00000 53 D7 -0.00311 -0.00377 0.000001000.00000 54 D8 0.00001 -0.01039 0.000001000.00000 55 D9 -0.01625 -0.01016 0.000001000.00000 56 D10 0.01320 0.00273 0.000001000.00000 57 D11 0.01632 -0.00389 0.000001000.00000 58 D12 0.00006 -0.00367 0.000001000.00000 59 D13 -0.00001 0.00963 0.000001000.00000 60 D14 0.00311 0.00300 0.000001000.00000 61 D15 -0.01315 0.00323 0.000001000.00000 62 D16 -0.16481 0.11728 0.000001000.00000 63 D17 0.00591 -0.07822 0.000001000.00000 64 D18 -0.05506 0.02086 0.000001000.00000 65 D19 -0.16361 0.07731 0.000001000.00000 66 D20 0.00712 -0.11819 0.000001000.00000 67 D21 -0.05385 -0.01911 0.000001000.00000 68 D22 0.00325 -0.01560 0.000001000.00000 69 D23 -0.01303 -0.00569 0.000001000.00000 70 D24 -0.00003 0.00624 0.000001000.00000 71 D25 0.01632 -0.01565 0.000001000.00000 72 D26 0.00004 -0.00574 0.000001000.00000 73 D27 0.01304 0.00618 0.000001000.00000 74 D28 0.00002 -0.00483 0.000001000.00000 75 D29 -0.01627 0.00508 0.000001000.00000 76 D30 -0.00327 0.01701 0.000001000.00000 77 D31 0.05390 -0.02701 0.000001000.00000 78 D32 0.05510 -0.00989 0.000001000.00000 79 D33 -0.00708 0.09580 0.000001000.00000 80 D34 -0.00588 0.11292 0.000001000.00000 81 D35 0.16363 -0.08601 0.000001000.00000 82 D36 0.16483 -0.06890 0.000001000.00000 83 D37 0.05577 -0.09045 0.000001000.00000 84 D38 -0.00533 0.07834 0.000001000.00000 85 D39 0.16533 -0.15334 0.000001000.00000 86 D40 0.05424 -0.06894 0.000001000.00000 87 D41 -0.00687 0.09986 0.000001000.00000 88 D42 0.16379 -0.13183 0.000001000.00000 RFO step: Lambda0=1.389272700D-07 Lambda=-5.61888649D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00259351 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03012 -0.00002 0.00000 -0.00010 -0.00010 2.03001 R2 2.02947 0.00003 0.00000 0.00002 0.00002 2.02950 R3 2.60983 0.00046 0.00000 0.00056 0.00056 2.61039 R4 4.04250 -0.00009 0.00000 0.00228 0.00228 4.04477 R5 2.03412 -0.00003 0.00000 -0.00011 -0.00011 2.03401 R6 2.61041 0.00019 0.00000 0.00060 0.00060 2.61101 R7 2.02939 0.00004 0.00000 0.00009 0.00009 2.02947 R8 2.03001 -0.00001 0.00000 -0.00002 -0.00002 2.02999 R9 4.04307 -0.00009 0.00000 -0.00043 -0.00043 4.04263 R10 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R11 2.02940 0.00004 0.00000 0.00007 0.00007 2.02946 R12 2.61048 0.00018 0.00000 0.00046 0.00046 2.61094 R13 2.03414 -0.00002 0.00000 -0.00005 -0.00005 2.03408 R14 2.60993 0.00041 0.00000 0.00064 0.00064 2.61057 R15 2.03010 -0.00002 0.00000 -0.00009 -0.00009 2.03002 R16 2.02940 0.00004 0.00000 0.00006 0.00006 2.02947 A1 2.00067 0.00001 0.00000 0.00065 0.00065 2.00133 A2 2.07439 -0.00003 0.00000 -0.00032 -0.00032 2.07407 A3 1.59361 0.00009 0.00000 0.00139 0.00139 1.59500 A4 2.08748 0.00008 0.00000 0.00096 0.00096 2.08844 A5 1.76712 -0.00013 0.00000 -0.00240 -0.00240 1.76472 A6 1.80583 -0.00008 0.00000 -0.00142 -0.00143 1.80441 A7 2.05046 -0.00005 0.00000 -0.00056 -0.00056 2.04990 A8 2.12389 0.00010 0.00000 0.00028 0.00028 2.12417 A9 2.04998 -0.00004 0.00000 -0.00013 -0.00013 2.04985 A10 2.08718 0.00005 0.00000 0.00040 0.00040 2.08758 A11 2.07517 -0.00003 0.00000 -0.00049 -0.00049 2.07467 A12 1.80578 -0.00009 0.00000 -0.00059 -0.00059 1.80519 A13 2.00164 -0.00002 0.00000 -0.00011 -0.00011 2.00153 A14 1.76320 0.00003 0.00000 0.00099 0.00099 1.76419 A15 1.59494 0.00006 0.00000 -0.00003 -0.00003 1.59491 A16 1.59625 0.00001 0.00000 -0.00011 -0.00011 1.59614 A17 1.76270 0.00002 0.00000 0.00050 0.00050 1.76320 A18 1.80532 -0.00004 0.00000 -0.00041 -0.00041 1.80490 A19 2.00166 -0.00001 0.00000 -0.00012 -0.00012 2.00153 A20 2.07506 -0.00003 0.00000 -0.00059 -0.00059 2.07447 A21 2.08714 0.00005 0.00000 0.00069 0.00069 2.08782 A22 2.04924 0.00000 0.00000 0.00002 0.00002 2.04925 A23 2.12386 0.00009 0.00000 0.00048 0.00048 2.12435 A24 2.05008 -0.00006 0.00000 -0.00040 -0.00040 2.04968 A25 1.80559 -0.00009 0.00000 -0.00066 -0.00066 1.80493 A26 1.59423 0.00007 0.00000 0.00008 0.00008 1.59431 A27 1.76548 -0.00004 0.00000 -0.00076 -0.00075 1.76472 A28 2.07408 0.00001 0.00000 0.00068 0.00068 2.07476 A29 2.08796 0.00003 0.00000 -0.00014 -0.00014 2.08782 A30 2.00116 -0.00001 0.00000 0.00018 0.00018 2.00134 D1 -2.90991 -0.00005 0.00000 -0.00420 -0.00420 -2.91411 D2 0.60282 -0.00006 0.00000 -0.00291 -0.00291 0.59990 D3 -0.30322 0.00008 0.00000 -0.00136 -0.00136 -0.30458 D4 -3.07368 0.00008 0.00000 -0.00008 -0.00007 -3.07375 D5 1.64308 -0.00010 0.00000 -0.00489 -0.00489 1.63819 D6 -1.12737 -0.00010 0.00000 -0.00361 -0.00361 -1.13098 D7 -2.09638 0.00000 0.00000 0.00417 0.00417 -2.09222 D8 -0.00008 0.00001 0.00000 0.00480 0.00479 0.00471 D9 2.01518 0.00002 0.00000 0.00490 0.00490 2.02009 D10 2.17199 -0.00002 0.00000 0.00346 0.00347 2.17545 D11 -2.01489 0.00000 0.00000 0.00409 0.00409 -2.01080 D12 0.00037 0.00000 0.00000 0.00420 0.00420 0.00457 D13 0.00011 -0.00002 0.00000 0.00400 0.00400 0.00411 D14 2.09641 0.00000 0.00000 0.00463 0.00463 2.10104 D15 -2.17151 0.00000 0.00000 0.00474 0.00474 -2.16678 D16 3.06831 0.00011 0.00000 0.00142 0.00142 3.06973 D17 -0.60494 0.00010 0.00000 0.00097 0.00097 -0.60397 D18 1.12706 0.00011 0.00000 0.00041 0.00041 1.12747 D19 0.29775 0.00010 0.00000 0.00279 0.00279 0.30054 D20 2.90769 0.00010 0.00000 0.00234 0.00234 2.91003 D21 -1.64349 0.00011 0.00000 0.00178 0.00178 -1.64171 D22 -2.09742 0.00003 0.00000 0.00396 0.00396 -2.09345 D23 2.16987 0.00004 0.00000 0.00406 0.00406 2.17393 D24 0.00045 -0.00001 0.00000 0.00325 0.00325 0.00370 D25 2.01590 -0.00001 0.00000 0.00334 0.00335 2.01925 D26 0.00000 0.00001 0.00000 0.00344 0.00344 0.00344 D27 -2.16942 -0.00004 0.00000 0.00263 0.00263 -2.16679 D28 0.00026 -0.00001 0.00000 0.00334 0.00334 0.00360 D29 -2.01564 0.00001 0.00000 0.00344 0.00344 -2.01220 D30 2.09812 -0.00004 0.00000 0.00263 0.00263 2.10076 D31 1.63902 -0.00004 0.00000 -0.00245 -0.00245 1.63658 D32 -1.12797 -0.00011 0.00000 -0.00265 -0.00265 -1.13063 D33 -2.91092 -0.00006 0.00000 -0.00302 -0.00302 -2.91394 D34 0.60527 -0.00013 0.00000 -0.00322 -0.00322 0.60204 D35 -0.30125 -0.00006 0.00000 -0.00311 -0.00311 -0.30435 D36 -3.06825 -0.00013 0.00000 -0.00331 -0.00331 -3.07156 D37 1.12783 0.00010 0.00000 -0.00109 -0.00109 1.12674 D38 -0.60285 0.00006 0.00000 -0.00102 -0.00102 -0.60387 D39 3.07215 0.00000 0.00000 -0.00256 -0.00256 3.06959 D40 -1.63900 0.00001 0.00000 -0.00138 -0.00138 -1.64038 D41 2.91351 -0.00002 0.00000 -0.00131 -0.00131 2.91220 D42 0.30533 -0.00009 0.00000 -0.00285 -0.00285 0.30248 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.007849 0.001800 NO RMS Displacement 0.002594 0.001200 NO Predicted change in Energy=-2.740149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185375 0.931275 0.105058 2 1 0 0.156183 -0.140504 0.171536 3 1 0 0.384736 1.432690 1.033625 4 6 0 0.576452 1.514593 -1.084458 5 1 0 0.805592 2.566167 -1.069655 6 6 0 0.272103 0.946236 -2.306504 7 1 0 0.534513 1.461559 -3.211464 8 1 0 0.251808 -0.124556 -2.389855 9 6 0 -1.863583 1.044339 -2.381993 10 1 0 -1.937063 -0.024290 -2.463361 11 1 0 -2.012313 1.575500 -3.303464 12 6 0 -2.199286 1.646607 -1.184689 13 1 0 -2.326491 2.715452 -1.186123 14 6 0 -1.951100 1.036718 0.029750 15 1 0 -2.031616 -0.032227 0.099475 16 1 0 -2.164619 1.562715 0.941396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074236 0.000000 3 H 1.073964 1.808417 0.000000 4 C 1.381358 2.119786 2.128318 0.000000 5 H 2.106535 3.047680 2.426041 1.076351 0.000000 6 C 2.413167 2.708343 3.377245 1.381685 2.106794 7 H 3.376746 3.762237 4.247829 2.128080 2.425075 8 H 2.709942 2.563225 3.763363 2.120440 3.047884 9 C 3.224351 3.464653 4.107579 2.803303 3.341061 10 H 3.466213 3.367176 4.443248 3.253812 4.021821 11 H 4.106444 4.441021 4.957477 3.410191 3.729868 12 C 2.803882 3.252898 3.412308 2.780682 3.144538 13 H 3.340645 4.020372 3.731422 3.143163 3.137801 14 C 2.140401 2.417974 2.573070 2.803273 3.338751 15 H 2.417316 2.191661 2.976134 3.255206 4.020978 16 H 2.573062 2.979892 2.554334 3.408793 3.724701 6 7 8 9 10 6 C 0.000000 7 H 1.073950 0.000000 8 H 1.074224 1.808515 0.000000 9 C 2.139270 2.571567 2.416870 0.000000 10 H 2.418045 2.979277 2.192400 1.074238 0.000000 11 H 2.570692 2.551033 2.975083 1.073946 1.808525 12 C 2.802989 3.408184 3.255351 1.381651 2.120297 13 H 3.337375 3.722848 4.020230 2.106421 3.047816 14 C 3.226282 4.106608 3.472154 2.413342 2.709527 15 H 3.471778 4.447328 3.379248 2.710150 2.564593 16 H 4.106886 4.953967 4.447835 3.377018 3.763341 11 12 13 14 15 11 H 0.000000 12 C 2.128197 0.000000 13 H 2.425146 1.076389 0.000000 14 C 3.377032 1.381456 2.106517 0.000000 15 H 3.763662 2.120300 3.047860 1.074238 0.000000 16 H 4.247611 2.128022 2.425148 1.073947 1.808413 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 -1.068049 -1.207835 0.180019 2 1 0 -1.092089 -1.280426 1.251530 3 1 0 -1.274883 -2.126589 -0.336226 4 6 0 -1.390220 -0.002804 -0.413491 5 1 0 -1.569516 -0.004677 -1.474802 6 6 0 -1.071759 1.205327 0.176474 7 1 0 -1.278408 2.121229 -0.344860 8 1 0 -1.099530 1.282785 1.247541 9 6 0 1.067506 1.207913 0.180018 10 1 0 1.092865 1.281574 1.251428 11 1 0 1.272609 2.126276 -0.337577 12 6 0 1.390457 0.002696 -0.413376 13 1 0 1.568271 0.004898 -1.474974 14 6 0 1.072347 -1.205421 0.176268 15 1 0 1.099567 -1.283006 1.247355 16 1 0 1.279431 -2.121323 -0.344886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5340780 3.7580667 2.3793112 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8114797739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000029 0.000127 -0.001174 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801381 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0017 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 0.000224027 -0.000054184 -0.000089807 2 1 -0.000040504 -0.000020613 0.000000578 3 1 -0.000072724 0.000049673 -0.000035070 4 6 0.000001922 0.000026707 0.000048155 5 1 -0.000077002 0.000035170 0.000000792 6 6 -0.000187176 0.000002832 0.000039324 7 1 0.000062975 -0.000034728 0.000002362 8 1 -0.000018041 -0.000014455 0.000028053 9 6 0.000079749 0.000015659 0.000035692 10 1 0.000014496 -0.000018995 0.000016283 11 1 -0.000046310 -0.000013617 0.000003624 12 6 0.000180454 0.000079272 0.000057708 13 1 0.000015174 0.000003621 0.000020725 14 6 -0.000186348 -0.000053225 -0.000089352 15 1 0.000047010 -0.000008710 -0.000034971 16 1 0.000002299 0.000005594 -0.000004095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224027 RMS 0.000069003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119095 RMS 0.000036005 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06531 0.00445 0.01485 0.01852 0.02360 Eigenvalues --- 0.02746 0.04187 0.05167 0.05387 0.05528 Eigenvalues --- 0.06256 0.06431 0.06761 0.07164 0.07518 Eigenvalues --- 0.07804 0.08219 0.08328 0.08358 0.08797 Eigenvalues --- 0.10012 0.11039 0.13318 0.14984 0.15066 Eigenvalues --- 0.17196 0.19012 0.23201 0.36541 0.36616 Eigenvalues --- 0.36736 0.36744 0.36745 0.36799 0.36946 Eigenvalues --- 0.36947 0.36949 0.37071 0.41695 0.42640 Eigenvalues --- 0.45157 0.512461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 D39 R3 D3 1 0.58550 -0.52567 -0.16393 -0.16201 0.15396 R14 D42 R6 R12 D20 1 -0.15003 -0.13704 0.13630 0.13098 -0.12057 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 -0.00103 0.00011 -0.06531 2 R2 0.00409 -0.00101 -0.00003 0.00445 3 R3 0.05308 -0.16201 0.00001 0.01485 4 R4 -0.58306 0.58550 0.00011 0.01852 5 R5 0.00000 0.00011 0.00001 0.02360 6 R6 -0.05314 0.13630 -0.00002 0.02746 7 R7 -0.00410 0.00034 0.00000 0.04187 8 R8 -0.00301 -0.00219 0.00001 0.05167 9 R9 0.58296 -0.52567 -0.00002 0.05387 10 R10 -0.00301 -0.00160 0.00002 0.05528 11 R11 -0.00410 0.00086 0.00000 0.06256 12 R12 -0.05310 0.13098 0.00002 0.06431 13 R13 0.00000 -0.00003 0.00003 0.06761 14 R14 0.05314 -0.15003 0.00001 0.07164 15 R15 0.00301 -0.00124 0.00001 0.07518 16 R16 0.00409 -0.00013 0.00003 0.07804 17 A1 -0.02094 0.01374 0.00002 0.08219 18 A2 -0.01445 0.04837 0.00001 0.08328 19 A3 0.00017 -0.07719 0.00004 0.08358 20 A4 -0.04468 0.03067 0.00003 0.08797 21 A5 0.04305 -0.00611 0.00000 0.10012 22 A6 0.10996 -0.09698 0.00000 0.11039 23 A7 -0.00686 0.00355 -0.00014 0.13318 24 A8 0.00023 0.02080 0.00001 0.14984 25 A9 0.00662 -0.01206 0.00005 0.15066 26 A10 0.04452 -0.05357 -0.00012 0.17196 27 A11 0.01463 -0.01709 -0.00005 0.19012 28 A12 -0.10989 0.10477 -0.00013 0.23201 29 A13 0.02094 -0.02382 -0.00001 0.36541 30 A14 -0.04308 0.04081 0.00001 0.36616 31 A15 -0.00023 0.03811 0.00001 0.36736 32 A16 -0.00017 0.05687 -0.00001 0.36744 33 A17 -0.04313 0.00668 0.00000 0.36745 34 A18 -0.10992 0.10731 0.00003 0.36799 35 A19 0.02095 -0.02300 0.00001 0.36946 36 A20 0.01455 -0.01192 0.00000 0.36947 37 A21 0.04458 -0.05252 -0.00002 0.36949 38 A22 0.00683 -0.02306 -0.00002 0.37071 39 A23 -0.00023 0.01770 -0.00003 0.41695 40 A24 -0.00661 -0.00190 0.00000 0.42640 41 A25 0.10997 -0.07559 -0.00001 0.45157 42 A26 0.00016 -0.11268 -0.00015 0.51246 43 A27 0.04304 -0.02369 0.000001000.00000 44 A28 -0.01456 0.03779 0.000001000.00000 45 A29 -0.04456 0.04259 0.000001000.00000 46 A30 -0.02091 0.02705 0.000001000.00000 47 D1 0.00699 -0.04086 0.000001000.00000 48 D2 0.00568 -0.07524 0.000001000.00000 49 D3 -0.16371 0.15396 0.000001000.00000 50 D4 -0.16502 0.11959 0.000001000.00000 51 D5 -0.05399 0.09271 0.000001000.00000 52 D6 -0.05531 0.05834 0.000001000.00000 53 D7 -0.00311 0.01680 0.000001000.00000 54 D8 0.00000 0.01101 0.000001000.00000 55 D9 -0.01627 0.01016 0.000001000.00000 56 D10 0.01315 0.02112 0.000001000.00000 57 D11 0.01626 0.01533 0.000001000.00000 58 D12 -0.00001 0.01448 0.000001000.00000 59 D13 0.00015 0.02875 0.000001000.00000 60 D14 0.00326 0.02297 0.000001000.00000 61 D15 -0.01301 0.02211 0.000001000.00000 62 D16 -0.16516 0.11809 0.000001000.00000 63 D17 0.00554 -0.08303 0.000001000.00000 64 D18 -0.05552 0.01920 0.000001000.00000 65 D19 -0.16374 0.08055 0.000001000.00000 66 D20 0.00696 -0.12057 0.000001000.00000 67 D21 -0.05410 -0.01834 0.000001000.00000 68 D22 0.00315 -0.00102 0.000001000.00000 69 D23 -0.01308 0.00881 0.000001000.00000 70 D24 -0.00019 0.02110 0.000001000.00000 71 D25 0.01627 -0.00114 0.000001000.00000 72 D26 0.00003 0.00869 0.000001000.00000 73 D27 0.01292 0.02098 0.000001000.00000 74 D28 0.00001 0.00970 0.000001000.00000 75 D29 -0.01623 0.01953 0.000001000.00000 76 D30 -0.00333 0.03182 0.000001000.00000 77 D31 0.05406 -0.03731 0.000001000.00000 78 D32 0.05543 -0.01474 0.000001000.00000 79 D33 -0.00697 0.09045 0.000001000.00000 80 D34 -0.00560 0.11302 0.000001000.00000 81 D35 0.16374 -0.09598 0.000001000.00000 82 D36 0.16511 -0.07341 0.000001000.00000 83 D37 0.05539 -0.10159 0.000001000.00000 84 D38 -0.00564 0.06500 0.000001000.00000 85 D39 0.16507 -0.16393 0.000001000.00000 86 D40 0.05403 -0.07470 0.000001000.00000 87 D41 -0.00701 0.09189 0.000001000.00000 88 D42 0.16370 -0.13704 0.000001000.00000 RFO step: Lambda0=1.920562143D-07 Lambda=-1.31666465D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099388 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00002 0.00000 0.00002 0.00002 2.03003 R2 2.02950 -0.00002 0.00000 -0.00007 -0.00007 2.02942 R3 2.61039 -0.00012 0.00000 -0.00007 -0.00007 2.61032 R4 4.04477 0.00001 0.00000 0.00124 0.00124 4.04602 R5 2.03401 0.00002 0.00000 0.00002 0.00002 2.03403 R6 2.61101 -0.00004 0.00000 -0.00039 -0.00039 2.61061 R7 2.02947 0.00000 0.00000 -0.00003 -0.00003 2.02944 R8 2.02999 0.00001 0.00000 0.00001 0.00001 2.03000 R9 4.04263 -0.00012 0.00000 0.00224 0.00224 4.04487 R10 2.03002 0.00002 0.00000 0.00002 0.00002 2.03004 R11 2.02946 0.00000 0.00000 -0.00004 -0.00004 2.02943 R12 2.61094 -0.00006 0.00000 -0.00041 -0.00041 2.61053 R13 2.03408 0.00000 0.00000 -0.00001 -0.00001 2.03408 R14 2.61057 -0.00012 0.00000 -0.00012 -0.00012 2.61045 R15 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R16 2.02947 0.00000 0.00000 -0.00004 -0.00004 2.02943 A1 2.00133 0.00002 0.00000 0.00037 0.00037 2.00170 A2 2.07407 0.00001 0.00000 0.00020 0.00020 2.07428 A3 1.59500 0.00000 0.00000 -0.00007 -0.00007 1.59493 A4 2.08844 0.00001 0.00000 -0.00002 -0.00002 2.08842 A5 1.76472 -0.00006 0.00000 -0.00066 -0.00066 1.76406 A6 1.80441 0.00000 0.00000 -0.00032 -0.00032 1.80409 A7 2.04990 0.00005 0.00000 0.00001 0.00001 2.04992 A8 2.12417 -0.00008 0.00000 -0.00008 -0.00008 2.12409 A9 2.04985 0.00003 0.00000 -0.00002 -0.00002 2.04983 A10 2.08758 -0.00001 0.00000 0.00025 0.00025 2.08783 A11 2.07467 -0.00001 0.00000 0.00008 0.00008 2.07475 A12 1.80519 0.00001 0.00000 -0.00065 -0.00066 1.80453 A13 2.00153 0.00000 0.00000 0.00026 0.00026 2.00179 A14 1.76419 0.00001 0.00000 -0.00043 -0.00042 1.76377 A15 1.59491 0.00002 0.00000 -0.00004 -0.00004 1.59487 A16 1.59614 0.00001 0.00000 -0.00065 -0.00065 1.59549 A17 1.76320 0.00000 0.00000 0.00013 0.00013 1.76333 A18 1.80490 0.00001 0.00000 -0.00055 -0.00055 1.80436 A19 2.00153 0.00000 0.00000 0.00025 0.00025 2.00178 A20 2.07447 -0.00002 0.00000 -0.00004 -0.00004 2.07443 A21 2.08782 0.00001 0.00000 0.00033 0.00033 2.08815 A22 2.04925 0.00006 0.00000 0.00040 0.00040 2.04965 A23 2.12435 -0.00007 0.00000 -0.00014 -0.00014 2.12421 A24 2.04968 0.00002 0.00000 0.00010 0.00010 2.04978 A25 1.80493 -0.00002 0.00000 -0.00055 -0.00055 1.80439 A26 1.59431 0.00000 0.00000 0.00012 0.00012 1.59443 A27 1.76472 -0.00001 0.00000 -0.00032 -0.00032 1.76441 A28 2.07476 0.00001 0.00000 0.00006 0.00006 2.07482 A29 2.08782 -0.00001 0.00000 0.00007 0.00007 2.08789 A30 2.00134 0.00001 0.00000 0.00028 0.00028 2.00162 D1 -2.91411 -0.00003 0.00000 -0.00089 -0.00089 -2.91500 D2 0.59990 -0.00003 0.00000 -0.00063 -0.00063 0.59927 D3 -0.30458 0.00004 0.00000 0.00038 0.00038 -0.30420 D4 -3.07375 0.00004 0.00000 0.00064 0.00064 -3.07311 D5 1.63819 -0.00003 0.00000 -0.00068 -0.00068 1.63751 D6 -1.13098 -0.00002 0.00000 -0.00042 -0.00042 -1.13140 D7 -2.09222 -0.00002 0.00000 -0.00160 -0.00160 -2.09382 D8 0.00471 -0.00001 0.00000 -0.00160 -0.00160 0.00312 D9 2.02009 0.00000 0.00000 -0.00132 -0.00132 2.01877 D10 2.17545 -0.00003 0.00000 -0.00189 -0.00189 2.17357 D11 -2.01080 -0.00002 0.00000 -0.00188 -0.00188 -2.01268 D12 0.00457 -0.00001 0.00000 -0.00161 -0.00161 0.00296 D13 0.00411 -0.00002 0.00000 -0.00146 -0.00146 0.00265 D14 2.10104 -0.00001 0.00000 -0.00146 -0.00146 2.09958 D15 -2.16678 0.00000 0.00000 -0.00118 -0.00118 -2.16796 D16 3.06973 0.00006 0.00000 0.00077 0.00077 3.07049 D17 -0.60397 0.00002 0.00000 0.00205 0.00205 -0.60192 D18 1.12747 0.00005 0.00000 0.00164 0.00164 1.12911 D19 0.30054 0.00006 0.00000 0.00102 0.00102 0.30156 D20 2.91003 0.00003 0.00000 0.00230 0.00230 2.91233 D21 -1.64171 0.00005 0.00000 0.00189 0.00189 -1.63982 D22 -2.09345 0.00000 0.00000 -0.00097 -0.00097 -2.09443 D23 2.17393 -0.00001 0.00000 -0.00110 -0.00110 2.17283 D24 0.00370 -0.00002 0.00000 -0.00129 -0.00129 0.00241 D25 2.01925 0.00000 0.00000 -0.00081 -0.00081 2.01844 D26 0.00344 0.00000 0.00000 -0.00093 -0.00093 0.00251 D27 -2.16679 -0.00001 0.00000 -0.00113 -0.00113 -2.16791 D28 0.00360 0.00000 0.00000 -0.00101 -0.00101 0.00259 D29 -2.01220 -0.00001 0.00000 -0.00113 -0.00113 -2.01334 D30 2.10076 -0.00002 0.00000 -0.00133 -0.00133 2.09942 D31 1.63658 -0.00001 0.00000 0.00053 0.00053 1.63710 D32 -1.13063 -0.00005 0.00000 -0.00058 -0.00058 -1.13121 D33 -2.91394 0.00000 0.00000 -0.00059 -0.00059 -2.91452 D34 0.60204 -0.00004 0.00000 -0.00169 -0.00169 0.60035 D35 -0.30435 -0.00002 0.00000 0.00059 0.00059 -0.30377 D36 -3.07156 -0.00006 0.00000 -0.00052 -0.00052 -3.07208 D37 1.12674 0.00005 0.00000 0.00197 0.00197 1.12871 D38 -0.60387 0.00006 0.00000 0.00213 0.00213 -0.60174 D39 3.06959 0.00002 0.00000 0.00122 0.00122 3.07081 D40 -1.64038 0.00001 0.00000 0.00080 0.00080 -1.63958 D41 2.91220 0.00002 0.00000 0.00096 0.00096 2.91317 D42 0.30248 -0.00002 0.00000 0.00005 0.00005 0.30253 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002959 0.001800 NO RMS Displacement 0.000994 0.001200 YES Predicted change in Energy=-5.622675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185875 0.931644 0.105073 2 1 0 0.157126 -0.140121 0.172117 3 1 0 0.384174 1.434000 1.033313 4 6 0 0.576391 1.514738 -1.084692 5 1 0 0.804245 2.566612 -1.070481 6 6 0 0.272649 0.945463 -2.306227 7 1 0 0.535060 1.459993 -3.211617 8 1 0 0.251536 -0.125397 -2.388582 9 6 0 -1.864142 1.045108 -2.382010 10 1 0 -1.937660 -0.023524 -2.463447 11 1 0 -2.012530 1.576538 -3.303358 12 6 0 -2.198809 1.647075 -1.184517 13 1 0 -2.325606 2.715967 -1.185138 14 6 0 -1.951300 1.036018 0.029400 15 1 0 -2.031370 -0.033029 0.097972 16 1 0 -2.164950 1.561190 0.941468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074245 0.000000 3 H 1.073924 1.808609 0.000000 4 C 1.381319 2.119885 2.128242 0.000000 5 H 2.106520 3.047822 2.425947 1.076363 0.000000 6 C 2.412900 2.708141 3.376927 1.381477 2.106606 7 H 3.376613 3.762028 4.247690 2.128030 2.425187 8 H 2.709236 2.562481 3.762801 2.120306 3.047915 9 C 3.225061 3.466101 4.107382 2.803531 3.339966 10 H 3.466849 3.368668 4.443267 3.253870 4.020846 11 H 4.106857 4.442213 4.956936 3.410104 3.728298 12 C 2.803854 3.253453 3.411154 2.780146 3.142751 13 H 3.340058 4.020366 3.729326 3.142392 3.135510 14 C 2.141059 2.418498 2.573066 2.803497 3.338485 15 H 2.418019 2.192368 2.976892 3.254949 4.020463 16 H 2.573375 2.979663 2.553946 3.409169 3.724906 6 7 8 9 10 6 C 0.000000 7 H 1.073933 0.000000 8 H 1.074229 1.808655 0.000000 9 C 2.140455 2.572265 2.417895 0.000000 10 H 2.418495 2.979081 2.192844 1.074249 0.000000 11 H 2.571880 2.551904 2.976473 1.073927 1.808661 12 C 2.803319 3.408544 3.255091 1.381432 2.120085 13 H 3.338032 3.723909 4.020359 2.106471 3.047849 14 C 3.226345 4.106815 3.471024 2.413001 2.708709 15 H 3.470752 4.446240 3.376853 2.709364 2.563150 16 H 4.107131 4.954634 4.446707 3.376733 3.762502 11 12 13 14 15 11 H 0.000000 12 C 2.128183 0.000000 13 H 2.425525 1.076387 0.000000 14 C 3.376861 1.381393 2.106522 0.000000 15 H 3.762991 2.120274 3.047938 1.074233 0.000000 16 H 4.247589 2.127988 2.425236 1.073927 1.808553 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 -1.068961 -1.207431 0.179468 2 1 0 -1.093622 -1.280618 1.250934 3 1 0 -1.274983 -2.125781 -0.337737 4 6 0 -1.390021 -0.002011 -0.413766 5 1 0 -1.567869 -0.003211 -1.475335 6 6 0 -1.071816 1.205467 0.177184 7 1 0 -1.278060 2.121904 -0.343333 8 1 0 -1.098907 1.281857 1.248351 9 6 0 1.068636 1.207460 0.179502 10 1 0 1.093935 1.281124 1.250924 11 1 0 1.273836 2.125658 -0.338306 12 6 0 1.390122 0.001992 -0.413664 13 1 0 1.567634 0.003378 -1.475312 14 6 0 1.072096 -1.205538 0.177080 15 1 0 1.098744 -1.282020 1.248255 16 1 0 1.278954 -2.121925 -0.343269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346028 3.7570311 2.3792850 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8099284678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000030 0.000205 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802072 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0017 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 0.000031320 -0.000035307 -0.000023535 2 1 -0.000009998 -0.000003095 0.000012067 3 1 -0.000029398 0.000023127 -0.000006514 4 6 0.000016789 0.000037474 0.000033027 5 1 -0.000026738 0.000012731 0.000006343 6 6 -0.000169884 0.000010294 -0.000031767 7 1 0.000047247 -0.000034690 -0.000006019 8 1 -0.000007694 -0.000004011 0.000013474 9 6 0.000116873 -0.000026970 -0.000021375 10 1 0.000005307 -0.000001339 -0.000005485 11 1 -0.000028893 -0.000008524 0.000000179 12 6 0.000043571 0.000064555 0.000055276 13 1 0.000010333 -0.000004124 0.000007642 14 6 -0.000022107 -0.000020273 -0.000020915 15 1 0.000018468 -0.000004674 -0.000024550 16 1 0.000004805 -0.000005174 0.000012152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169884 RMS 0.000038049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102642 RMS 0.000018363 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06473 0.00363 0.01478 0.01823 0.02358 Eigenvalues --- 0.02791 0.04157 0.05142 0.05261 0.05511 Eigenvalues --- 0.06215 0.06432 0.06757 0.07149 0.07508 Eigenvalues --- 0.07789 0.08220 0.08324 0.08351 0.08791 Eigenvalues --- 0.10010 0.11039 0.12897 0.14983 0.15053 Eigenvalues --- 0.17051 0.18975 0.23361 0.36541 0.36619 Eigenvalues --- 0.36736 0.36744 0.36745 0.36802 0.36946 Eigenvalues --- 0.36947 0.36949 0.37087 0.41705 0.42639 Eigenvalues --- 0.45149 0.515951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R3 D3 D39 1 0.61966 -0.49550 -0.16632 0.15724 -0.15542 R14 D42 R6 R12 D4 1 -0.15354 -0.14316 0.13122 0.12489 0.12421 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 -0.00089 0.00006 -0.06473 2 R2 0.00409 -0.00228 -0.00002 0.00363 3 R3 0.05310 -0.16632 0.00000 0.01478 4 R4 -0.58300 0.61966 0.00003 0.01823 5 R5 0.00000 0.00039 0.00000 0.02358 6 R6 -0.05313 0.13122 -0.00003 0.02791 7 R7 -0.00409 -0.00006 0.00001 0.04157 8 R8 -0.00301 -0.00209 0.00002 0.05142 9 R9 0.58296 -0.49550 -0.00003 0.05261 10 R10 -0.00301 -0.00126 0.00001 0.05511 11 R11 -0.00409 0.00046 0.00002 0.06215 12 R12 -0.05312 0.12489 0.00001 0.06432 13 R13 0.00000 0.00015 0.00001 0.06757 14 R14 0.05314 -0.15354 0.00001 0.07149 15 R15 0.00301 -0.00159 0.00001 0.07508 16 R16 0.00409 -0.00094 0.00001 0.07789 17 A1 -0.02090 0.01879 0.00000 0.08220 18 A2 -0.01443 0.05109 0.00000 0.08324 19 A3 0.00020 -0.08028 0.00001 0.08351 20 A4 -0.04455 0.03184 0.00001 0.08791 21 A5 0.04303 -0.01444 -0.00002 0.10010 22 A6 0.10995 -0.10300 -0.00001 0.11039 23 A7 -0.00683 0.00312 -0.00010 0.12897 24 A8 0.00015 0.02176 0.00000 0.14983 25 A9 0.00667 -0.01296 0.00002 0.15053 26 A10 0.04445 -0.05194 -0.00007 0.17051 27 A11 0.01454 -0.01455 -0.00002 0.18975 28 A12 -0.10992 0.09788 -0.00005 0.23361 29 A13 0.02090 -0.02013 -0.00001 0.36541 30 A14 -0.04305 0.03362 0.00000 0.36619 31 A15 -0.00022 0.03773 0.00000 0.36736 32 A16 -0.00019 0.05041 0.00000 0.36744 33 A17 -0.04307 0.00641 0.00000 0.36745 34 A18 -0.10994 0.10118 0.00001 0.36802 35 A19 0.02091 -0.01973 0.00000 0.36946 36 A20 0.01448 -0.01233 0.00000 0.36947 37 A21 0.04451 -0.04869 0.00000 0.36949 38 A22 0.00681 -0.01991 0.00000 0.37087 39 A23 -0.00015 0.01915 -0.00004 0.41705 40 A24 -0.00667 -0.00185 0.00000 0.42639 41 A25 0.10995 -0.08457 0.00000 0.45149 42 A26 0.00019 -0.11389 0.00002 0.51595 43 A27 0.04304 -0.02658 0.000001000.00000 44 A28 -0.01450 0.04079 0.000001000.00000 45 A29 -0.04451 0.04295 0.000001000.00000 46 A30 -0.02089 0.03053 0.000001000.00000 47 D1 0.00698 -0.05800 0.000001000.00000 48 D2 0.00564 -0.09103 0.000001000.00000 49 D3 -0.16376 0.15724 0.000001000.00000 50 D4 -0.16510 0.12421 0.000001000.00000 51 D5 -0.05405 0.08197 0.000001000.00000 52 D6 -0.05540 0.04894 0.000001000.00000 53 D7 -0.00316 0.00787 0.000001000.00000 54 D8 0.00000 0.00344 0.000001000.00000 55 D9 -0.01624 0.00557 0.000001000.00000 56 D10 0.01307 0.00866 0.000001000.00000 57 D11 0.01623 0.00423 0.000001000.00000 58 D12 -0.00002 0.00636 0.000001000.00000 59 D13 0.00010 0.02082 0.000001000.00000 60 D14 0.00326 0.01639 0.000001000.00000 61 D15 -0.01298 0.01851 0.000001000.00000 62 D16 -0.16516 0.12230 0.000001000.00000 63 D17 0.00558 -0.06206 0.000001000.00000 64 D18 -0.05551 0.03642 0.000001000.00000 65 D19 -0.16376 0.08600 0.000001000.00000 66 D20 0.00697 -0.09836 0.000001000.00000 67 D21 -0.05411 0.00012 0.000001000.00000 68 D22 0.00319 -0.00536 0.000001000.00000 69 D23 -0.01303 0.00262 0.000001000.00000 70 D24 -0.00012 0.01326 0.000001000.00000 71 D25 0.01623 -0.00136 0.000001000.00000 72 D26 0.00001 0.00663 0.000001000.00000 73 D27 0.01293 0.01726 0.000001000.00000 74 D28 0.00001 0.00666 0.000001000.00000 75 D29 -0.01621 0.01465 0.000001000.00000 76 D30 -0.00330 0.02528 0.000001000.00000 77 D31 0.05407 -0.03489 0.000001000.00000 78 D32 0.05544 -0.02630 0.000001000.00000 79 D33 -0.00698 0.08134 0.000001000.00000 80 D34 -0.00561 0.08993 0.000001000.00000 81 D35 0.16376 -0.09080 0.000001000.00000 82 D36 0.16513 -0.08221 0.000001000.00000 83 D37 0.05546 -0.08335 0.000001000.00000 84 D38 -0.00562 0.08906 0.000001000.00000 85 D39 0.16512 -0.15542 0.000001000.00000 86 D40 0.05408 -0.07108 0.000001000.00000 87 D41 -0.00699 0.10133 0.000001000.00000 88 D42 0.16374 -0.14316 0.000001000.00000 RFO step: Lambda0=4.935827062D-08 Lambda=-4.10569891D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089086 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R2 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 R3 2.61032 -0.00002 0.00000 0.00002 0.00002 2.61033 R4 4.04602 -0.00005 0.00000 -0.00042 -0.00042 4.04560 R5 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404 R6 2.61061 0.00004 0.00000 -0.00004 -0.00004 2.61057 R7 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R8 2.03000 0.00000 0.00000 0.00000 0.00000 2.03000 R9 4.04487 -0.00010 0.00000 0.00028 0.00028 4.04515 R10 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03002 R11 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R12 2.61053 0.00004 0.00000 0.00001 0.00001 2.61054 R13 2.03408 -0.00001 0.00000 -0.00003 -0.00003 2.03405 R14 2.61045 -0.00003 0.00000 -0.00002 -0.00002 2.61044 R15 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R16 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 A1 2.00170 0.00000 0.00000 0.00003 0.00003 2.00173 A2 2.07428 0.00000 0.00000 0.00013 0.00013 2.07440 A3 1.59493 0.00000 0.00000 -0.00001 -0.00001 1.59492 A4 2.08842 0.00001 0.00000 -0.00013 -0.00013 2.08829 A5 1.76406 -0.00002 0.00000 -0.00004 -0.00004 1.76402 A6 1.80409 0.00000 0.00000 0.00001 0.00001 1.80410 A7 2.04992 0.00001 0.00000 0.00000 0.00000 2.04992 A8 2.12409 -0.00003 0.00000 -0.00007 -0.00007 2.12402 A9 2.04983 0.00002 0.00000 0.00002 0.00002 2.04985 A10 2.08783 0.00000 0.00000 0.00019 0.00019 2.08801 A11 2.07475 -0.00001 0.00000 -0.00006 -0.00006 2.07470 A12 1.80453 0.00001 0.00000 -0.00024 -0.00025 1.80429 A13 2.00179 0.00000 0.00000 0.00002 0.00002 2.00181 A14 1.76377 0.00002 0.00000 0.00001 0.00001 1.76378 A15 1.59487 0.00000 0.00000 -0.00007 -0.00007 1.59480 A16 1.59549 0.00000 0.00000 -0.00038 -0.00038 1.59511 A17 1.76333 0.00001 0.00000 0.00018 0.00018 1.76351 A18 1.80436 0.00000 0.00000 -0.00010 -0.00010 1.80426 A19 2.00178 0.00000 0.00000 0.00003 0.00003 2.00181 A20 2.07443 0.00000 0.00000 0.00007 0.00007 2.07450 A21 2.08815 0.00000 0.00000 0.00005 0.00005 2.08820 A22 2.04965 0.00002 0.00000 0.00013 0.00013 2.04978 A23 2.12421 -0.00003 0.00000 -0.00010 -0.00010 2.12410 A24 2.04978 0.00001 0.00000 0.00003 0.00003 2.04981 A25 1.80439 0.00000 0.00000 -0.00008 -0.00008 1.80431 A26 1.59443 0.00000 0.00000 0.00008 0.00008 1.59451 A27 1.76441 -0.00001 0.00000 -0.00016 -0.00016 1.76425 A28 2.07482 0.00000 0.00000 -0.00021 -0.00021 2.07461 A29 2.08789 0.00000 0.00000 0.00020 0.00020 2.08809 A30 2.00162 0.00001 0.00000 0.00009 0.00009 2.00171 D1 -2.91500 -0.00001 0.00000 0.00019 0.00019 -2.91480 D2 0.59927 -0.00001 0.00000 0.00035 0.00035 0.59962 D3 -0.30420 0.00002 0.00000 0.00026 0.00026 -0.30394 D4 -3.07311 0.00002 0.00000 0.00042 0.00042 -3.07270 D5 1.63751 -0.00001 0.00000 0.00015 0.00015 1.63767 D6 -1.13140 -0.00001 0.00000 0.00031 0.00031 -1.13109 D7 -2.09382 -0.00001 0.00000 -0.00146 -0.00146 -2.09528 D8 0.00312 -0.00001 0.00000 -0.00167 -0.00167 0.00144 D9 2.01877 -0.00001 0.00000 -0.00158 -0.00158 2.01719 D10 2.17357 -0.00001 0.00000 -0.00149 -0.00149 2.17208 D11 -2.01268 -0.00001 0.00000 -0.00170 -0.00170 -2.01439 D12 0.00296 -0.00001 0.00000 -0.00161 -0.00161 0.00136 D13 0.00265 -0.00001 0.00000 -0.00133 -0.00133 0.00132 D14 2.09958 -0.00001 0.00000 -0.00154 -0.00154 2.09804 D15 -2.16796 -0.00001 0.00000 -0.00145 -0.00145 -2.16940 D16 3.07049 0.00004 0.00000 0.00082 0.00082 3.07131 D17 -0.60192 0.00001 0.00000 0.00113 0.00113 -0.60079 D18 1.12911 0.00002 0.00000 0.00088 0.00088 1.12999 D19 0.30156 0.00004 0.00000 0.00098 0.00098 0.30253 D20 2.91233 0.00001 0.00000 0.00129 0.00129 2.91362 D21 -1.63982 0.00002 0.00000 0.00104 0.00104 -1.63878 D22 -2.09443 0.00000 0.00000 -0.00127 -0.00127 -2.09570 D23 2.17283 0.00000 0.00000 -0.00123 -0.00123 2.17160 D24 0.00241 -0.00001 0.00000 -0.00132 -0.00132 0.00108 D25 2.01844 -0.00001 0.00000 -0.00138 -0.00138 2.01705 D26 0.00251 -0.00001 0.00000 -0.00135 -0.00135 0.00117 D27 -2.16791 -0.00001 0.00000 -0.00144 -0.00144 -2.16935 D28 0.00259 -0.00001 0.00000 -0.00139 -0.00139 0.00120 D29 -2.01334 0.00000 0.00000 -0.00135 -0.00135 -2.01469 D30 2.09942 -0.00001 0.00000 -0.00144 -0.00144 2.09798 D31 1.63710 0.00000 0.00000 0.00060 0.00060 1.63770 D32 -1.13121 -0.00002 0.00000 0.00042 0.00042 -1.13079 D33 -2.91452 0.00000 0.00000 0.00011 0.00011 -2.91441 D34 0.60035 -0.00001 0.00000 -0.00007 -0.00007 0.60028 D35 -0.30377 -0.00002 0.00000 0.00042 0.00042 -0.30335 D36 -3.07208 -0.00003 0.00000 0.00024 0.00024 -3.07183 D37 1.12871 0.00002 0.00000 0.00091 0.00091 1.12962 D38 -0.60174 0.00002 0.00000 0.00093 0.00093 -0.60081 D39 3.07081 0.00001 0.00000 0.00075 0.00075 3.07156 D40 -1.63958 0.00000 0.00000 0.00071 0.00071 -1.63886 D41 2.91317 0.00001 0.00000 0.00073 0.00073 2.91390 D42 0.30253 -0.00001 0.00000 0.00055 0.00055 0.30308 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003003 0.001800 NO RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-1.806067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185880 0.932205 0.105189 2 1 0 0.157663 -0.139524 0.172987 3 1 0 0.383773 1.435349 1.033090 4 6 0 0.576259 1.514821 -1.084866 5 1 0 0.803714 2.566793 -1.071198 6 6 0 0.272616 0.944811 -2.306058 7 1 0 0.535465 1.458404 -3.211845 8 1 0 0.250743 -0.126102 -2.387510 9 6 0 -1.864250 1.045785 -2.382149 10 1 0 -1.937985 -0.022782 -2.464163 11 1 0 -2.012356 1.577755 -3.303222 12 6 0 -2.198633 1.647252 -1.184318 13 1 0 -2.325330 2.716142 -1.184291 14 6 0 -1.951117 1.035418 0.029195 15 1 0 -2.030677 -0.033735 0.096716 16 1 0 -2.165076 1.559685 0.941718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.073926 1.808626 0.000000 4 C 1.381329 2.119970 2.128170 0.000000 5 H 2.106534 3.047873 2.425808 1.076368 0.000000 6 C 2.412840 2.708258 3.376817 1.381456 2.106602 7 H 3.376656 3.762073 4.247707 2.128118 2.425459 8 H 2.708831 2.562223 3.762490 2.120252 3.047973 9 C 3.225334 3.467247 4.107216 2.803395 3.339175 10 H 3.467617 3.370449 4.443814 3.253936 4.020343 11 H 4.106853 4.443204 4.956341 3.409691 3.726979 12 C 2.803573 3.253764 3.410370 2.779831 3.142044 13 H 3.339366 4.020235 3.727794 3.142018 3.134647 14 C 2.140837 2.418288 2.572831 2.803318 3.338423 15 H 2.417899 2.192223 2.977343 3.254271 4.020018 16 H 2.573034 2.978822 2.553515 3.409396 3.725562 6 7 8 9 10 6 C 0.000000 7 H 1.073926 0.000000 8 H 1.074229 1.808661 0.000000 9 C 2.140603 2.572408 2.417963 0.000000 10 H 2.418261 2.978404 2.192506 1.074243 0.000000 11 H 2.572168 2.552251 2.977126 1.073920 1.808665 12 C 2.803354 3.409080 3.254520 1.381439 2.120130 13 H 3.338457 3.725189 4.020229 2.106549 3.047919 14 C 3.225927 4.106866 3.469550 2.412930 2.708651 15 H 3.469299 4.445013 3.374135 2.708843 2.562579 16 H 4.107124 4.955327 4.445427 3.376786 3.762419 11 12 13 14 15 11 H 0.000000 12 C 2.128212 0.000000 13 H 2.425644 1.076372 0.000000 14 C 3.376816 1.381383 2.106517 0.000000 15 H 3.762555 2.120136 3.047888 1.074233 0.000000 16 H 4.247726 2.128104 2.425487 1.073934 1.808612 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 -1.069741 -1.206841 0.178888 2 1 0 -1.095060 -1.280738 1.250286 3 1 0 -1.275890 -2.124730 -0.339087 4 6 0 -1.389851 -0.000930 -0.413884 5 1 0 -1.567224 -0.001489 -1.475537 6 6 0 -1.071024 1.205998 0.177802 7 1 0 -1.277105 2.122976 -0.341813 8 1 0 -1.097394 1.281483 1.249051 9 6 0 1.069578 1.206889 0.178906 10 1 0 1.095111 1.281112 1.250277 11 1 0 1.275145 2.124687 -0.339452 12 6 0 1.389979 0.000875 -0.413754 13 1 0 1.567421 0.001494 -1.475399 14 6 0 1.071095 -1.206040 0.177761 15 1 0 1.097163 -1.281466 1.249026 16 1 0 1.277624 -2.123038 -0.341657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346790 3.7573945 2.3795271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8155268950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000015 0.000335 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802322 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0017 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 -0.000020794 -0.000018854 0.000014761 2 1 0.000003635 -0.000001157 0.000006525 3 1 -0.000017312 0.000010249 -0.000001346 4 6 0.000034079 0.000010591 -0.000031164 5 1 -0.000006993 0.000002770 0.000002879 6 6 -0.000125285 0.000028675 0.000002348 7 1 0.000027679 -0.000018860 -0.000005074 8 1 0.000014441 -0.000004116 0.000010185 9 6 0.000099841 -0.000003422 0.000017633 10 1 -0.000007609 0.000000703 -0.000002563 11 1 -0.000028868 -0.000004563 -0.000001540 12 6 0.000002682 0.000035152 -0.000003114 13 1 0.000004509 0.000002870 -0.000001042 14 6 0.000020382 -0.000032204 -0.000002700 15 1 -0.000005928 -0.000003957 -0.000005517 16 1 0.000005541 -0.000003878 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125285 RMS 0.000027333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057392 RMS 0.000011122 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06042 0.00312 0.01478 0.01896 0.02357 Eigenvalues --- 0.02470 0.04123 0.04917 0.05178 0.05507 Eigenvalues --- 0.06165 0.06434 0.06754 0.07120 0.07491 Eigenvalues --- 0.07757 0.08209 0.08325 0.08338 0.08789 Eigenvalues --- 0.09985 0.11022 0.11903 0.14982 0.15036 Eigenvalues --- 0.16826 0.18949 0.23380 0.36540 0.36620 Eigenvalues --- 0.36736 0.36744 0.36745 0.36800 0.36946 Eigenvalues --- 0.36947 0.36948 0.37102 0.41692 0.42633 Eigenvalues --- 0.45141 0.518701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R3 D39 R14 1 0.62466 -0.49321 -0.16839 -0.15450 -0.15350 D3 D42 R6 D16 R12 1 0.14388 -0.13675 0.13011 0.12708 0.12400 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 -0.00098 0.00001 -0.06042 2 R2 0.00409 -0.00254 -0.00001 0.00312 3 R3 0.05312 -0.16839 -0.00001 0.01478 4 R4 -0.58297 0.62466 0.00002 0.01896 5 R5 0.00000 0.00023 0.00000 0.02357 6 R6 -0.05313 0.13011 -0.00003 0.02470 7 R7 -0.00409 -0.00010 0.00001 0.04123 8 R8 -0.00301 -0.00217 0.00003 0.04917 9 R9 0.58298 -0.49321 0.00001 0.05178 10 R10 -0.00301 -0.00107 0.00000 0.05507 11 R11 -0.00409 0.00040 0.00000 0.06165 12 R12 -0.05312 0.12400 0.00000 0.06434 13 R13 0.00000 0.00021 0.00000 0.06754 14 R14 0.05314 -0.15350 0.00001 0.07120 15 R15 0.00301 -0.00202 0.00000 0.07491 16 R16 0.00409 -0.00094 0.00001 0.07757 17 A1 -0.02090 0.01897 0.00001 0.08209 18 A2 -0.01445 0.05107 0.00001 0.08325 19 A3 0.00022 -0.07800 0.00001 0.08338 20 A4 -0.04452 0.03160 0.00000 0.08789 21 A5 0.04303 -0.01384 0.00002 0.09985 22 A6 0.10993 -0.10551 0.00001 0.11022 23 A7 -0.00679 0.00103 -0.00006 0.11903 24 A8 0.00007 0.02321 0.00000 0.14982 25 A9 0.00672 -0.01592 0.00000 0.15036 26 A10 0.04446 -0.05129 -0.00003 0.16826 27 A11 0.01449 -0.01420 -0.00001 0.18949 28 A12 -0.10993 0.09643 -0.00003 0.23380 29 A13 0.02089 -0.02006 0.00000 0.36540 30 A14 -0.04304 0.03313 0.00000 0.36620 31 A15 -0.00021 0.03770 0.00000 0.36736 32 A16 -0.00019 0.05063 0.00000 0.36744 33 A17 -0.04304 0.00495 0.00000 0.36745 34 A18 -0.10995 0.10172 0.00001 0.36800 35 A19 0.02089 -0.01970 0.00000 0.36946 36 A20 0.01446 -0.01364 0.00000 0.36947 37 A21 0.04449 -0.04709 0.00000 0.36948 38 A22 0.00678 -0.02180 0.00000 0.37102 39 A23 -0.00006 0.02183 0.00003 0.41692 40 A24 -0.00672 -0.00431 -0.00001 0.42633 41 A25 0.10993 -0.08405 0.00001 0.45141 42 A26 0.00022 -0.11797 0.00001 0.51870 43 A27 0.04303 -0.02471 0.000001000.00000 44 A28 -0.01447 0.04056 0.000001000.00000 45 A29 -0.04451 0.04436 0.000001000.00000 46 A30 -0.02089 0.02999 0.000001000.00000 47 D1 0.00697 -0.07129 0.000001000.00000 48 D2 0.00560 -0.09279 0.000001000.00000 49 D3 -0.16377 0.14388 0.000001000.00000 50 D4 -0.16514 0.12238 0.000001000.00000 51 D5 -0.05409 0.06751 0.000001000.00000 52 D6 -0.05546 0.04601 0.000001000.00000 53 D7 -0.00319 0.00772 0.000001000.00000 54 D8 0.00000 0.00197 0.000001000.00000 55 D9 -0.01623 0.00284 0.000001000.00000 56 D10 0.01303 0.00772 0.000001000.00000 57 D11 0.01622 0.00197 0.000001000.00000 58 D12 -0.00001 0.00285 0.000001000.00000 59 D13 0.00005 0.02087 0.000001000.00000 60 D14 0.00324 0.01512 0.000001000.00000 61 D15 -0.01299 0.01600 0.000001000.00000 62 D16 -0.16514 0.12708 0.000001000.00000 63 D17 0.00561 -0.05520 0.000001000.00000 64 D18 -0.05548 0.04249 0.000001000.00000 65 D19 -0.16377 0.10214 0.000001000.00000 66 D20 0.00698 -0.08014 0.000001000.00000 67 D21 -0.05410 0.01755 0.000001000.00000 68 D22 0.00321 -0.00913 0.000001000.00000 69 D23 -0.01301 -0.00104 0.000001000.00000 70 D24 -0.00006 0.00820 0.000001000.00000 71 D25 0.01623 -0.00504 0.000001000.00000 72 D26 0.00001 0.00304 0.000001000.00000 73 D27 0.01296 0.01229 0.000001000.00000 74 D28 0.00000 0.00298 0.000001000.00000 75 D29 -0.01622 0.01106 0.000001000.00000 76 D30 -0.00326 0.02031 0.000001000.00000 77 D31 0.05407 -0.03552 0.000001000.00000 78 D32 0.05543 -0.02132 0.000001000.00000 79 D33 -0.00699 0.08085 0.000001000.00000 80 D34 -0.00563 0.09505 0.000001000.00000 81 D35 0.16376 -0.09076 0.000001000.00000 82 D36 0.16512 -0.07656 0.000001000.00000 83 D37 0.05548 -0.08578 0.000001000.00000 84 D38 -0.00559 0.09121 0.000001000.00000 85 D39 0.16515 -0.15450 0.000001000.00000 86 D40 0.05410 -0.06803 0.000001000.00000 87 D41 -0.00698 0.10896 0.000001000.00000 88 D42 0.16376 -0.13675 0.000001000.00000 RFO step: Lambda0=2.963156855D-09 Lambda=-2.06441646D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062814 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R2 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R3 2.61033 0.00002 0.00000 0.00007 0.00007 2.61040 R4 4.04560 -0.00003 0.00000 -0.00069 -0.00069 4.04491 R5 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R6 2.61057 0.00000 0.00000 0.00000 0.00000 2.61057 R7 2.02943 0.00000 0.00000 0.00001 0.00001 2.02943 R8 2.03000 0.00000 0.00000 0.00001 0.00001 2.03001 R9 4.04515 -0.00006 0.00000 -0.00058 -0.00058 4.04457 R10 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R11 2.02942 0.00000 0.00000 0.00001 0.00001 2.02943 R12 2.61054 -0.00001 0.00000 0.00002 0.00002 2.61056 R13 2.03405 0.00000 0.00000 0.00000 0.00000 2.03405 R14 2.61044 0.00001 0.00000 0.00001 0.00001 2.61044 R15 2.03001 0.00000 0.00000 0.00002 0.00002 2.03002 R16 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 A1 2.00173 0.00000 0.00000 -0.00004 -0.00004 2.00170 A2 2.07440 0.00000 0.00000 0.00003 0.00003 2.07443 A3 1.59492 0.00000 0.00000 0.00004 0.00004 1.59496 A4 2.08829 0.00001 0.00000 -0.00010 -0.00010 2.08819 A5 1.76402 -0.00001 0.00000 0.00005 0.00005 1.76407 A6 1.80410 0.00000 0.00000 0.00012 0.00012 1.80422 A7 2.04992 0.00001 0.00000 0.00002 0.00002 2.04993 A8 2.12402 -0.00002 0.00000 -0.00014 -0.00014 2.12388 A9 2.04985 0.00001 0.00000 0.00000 0.00000 2.04985 A10 2.08801 0.00000 0.00000 0.00011 0.00011 2.08812 A11 2.07470 -0.00001 0.00000 -0.00025 -0.00025 2.07445 A12 1.80429 0.00001 0.00000 0.00001 0.00001 1.80430 A13 2.00181 0.00000 0.00000 -0.00006 -0.00006 2.00175 A14 1.76378 0.00001 0.00000 0.00022 0.00022 1.76400 A15 1.59480 0.00001 0.00000 0.00015 0.00015 1.59496 A16 1.59511 0.00001 0.00000 -0.00006 -0.00006 1.59505 A17 1.76351 0.00001 0.00000 0.00032 0.00032 1.76383 A18 1.80426 0.00001 0.00000 0.00012 0.00012 1.80438 A19 2.00181 0.00000 0.00000 -0.00006 -0.00006 2.00175 A20 2.07450 -0.00001 0.00000 -0.00006 -0.00006 2.07444 A21 2.08820 0.00000 0.00000 -0.00008 -0.00008 2.08812 A22 2.04978 0.00001 0.00000 0.00003 0.00003 2.04981 A23 2.12410 -0.00002 0.00000 -0.00018 -0.00018 2.12392 A24 2.04981 0.00002 0.00000 0.00010 0.00010 2.04991 A25 1.80431 0.00000 0.00000 0.00005 0.00005 1.80435 A26 1.59451 0.00001 0.00000 0.00020 0.00020 1.59471 A27 1.76425 -0.00001 0.00000 -0.00009 -0.00009 1.76416 A28 2.07461 0.00000 0.00000 -0.00012 -0.00012 2.07449 A29 2.08809 0.00000 0.00000 0.00005 0.00005 2.08814 A30 2.00171 0.00000 0.00000 -0.00001 -0.00001 2.00170 D1 -2.91480 0.00000 0.00000 0.00027 0.00027 -2.91453 D2 0.59962 0.00000 0.00000 0.00065 0.00065 0.60027 D3 -0.30394 0.00001 0.00000 0.00004 0.00004 -0.30390 D4 -3.07270 0.00001 0.00000 0.00042 0.00042 -3.07228 D5 1.63767 0.00000 0.00000 0.00014 0.00014 1.63781 D6 -1.13109 0.00000 0.00000 0.00052 0.00052 -1.13057 D7 -2.09528 -0.00001 0.00000 -0.00103 -0.00103 -2.09631 D8 0.00144 0.00000 0.00000 -0.00109 -0.00109 0.00036 D9 2.01719 0.00000 0.00000 -0.00106 -0.00106 2.01612 D10 2.17208 -0.00001 0.00000 -0.00101 -0.00101 2.17107 D11 -2.01439 0.00000 0.00000 -0.00106 -0.00106 -2.01545 D12 0.00136 0.00000 0.00000 -0.00104 -0.00104 0.00031 D13 0.00132 -0.00001 0.00000 -0.00097 -0.00097 0.00035 D14 2.09804 0.00000 0.00000 -0.00103 -0.00103 2.09701 D15 -2.16940 0.00000 0.00000 -0.00101 -0.00101 -2.17041 D16 3.07131 0.00002 0.00000 0.00069 0.00069 3.07200 D17 -0.60079 -0.00001 0.00000 0.00026 0.00026 -0.60053 D18 1.12999 0.00000 0.00000 0.00036 0.00036 1.13036 D19 0.30253 0.00002 0.00000 0.00107 0.00107 0.30360 D20 2.91362 -0.00001 0.00000 0.00064 0.00064 2.91426 D21 -1.63878 0.00001 0.00000 0.00074 0.00074 -1.63804 D22 -2.09570 0.00000 0.00000 -0.00086 -0.00086 -2.09656 D23 2.17160 0.00000 0.00000 -0.00083 -0.00083 2.17077 D24 0.00108 0.00000 0.00000 -0.00092 -0.00092 0.00016 D25 2.01705 0.00000 0.00000 -0.00107 -0.00107 2.01598 D26 0.00117 0.00000 0.00000 -0.00104 -0.00104 0.00013 D27 -2.16935 -0.00001 0.00000 -0.00113 -0.00113 -2.17048 D28 0.00120 0.00000 0.00000 -0.00107 -0.00107 0.00012 D29 -2.01469 0.00000 0.00000 -0.00104 -0.00104 -2.01573 D30 2.09798 -0.00001 0.00000 -0.00113 -0.00113 2.09685 D31 1.63770 0.00000 0.00000 0.00036 0.00036 1.63806 D32 -1.13079 -0.00001 0.00000 0.00050 0.00050 -1.13028 D33 -2.91441 0.00001 0.00000 0.00035 0.00035 -2.91406 D34 0.60028 0.00000 0.00000 0.00049 0.00049 0.60077 D35 -0.30335 -0.00002 0.00000 -0.00009 -0.00009 -0.30343 D36 -3.07183 -0.00003 0.00000 0.00005 0.00005 -3.07178 D37 1.12962 0.00001 0.00000 0.00040 0.00040 1.13002 D38 -0.60081 0.00000 0.00000 0.00018 0.00018 -0.60063 D39 3.07156 0.00000 0.00000 0.00035 0.00035 3.07191 D40 -1.63886 0.00001 0.00000 0.00055 0.00055 -1.63831 D41 2.91390 0.00000 0.00000 0.00033 0.00033 2.91423 D42 0.30308 0.00000 0.00000 0.00050 0.00050 0.30358 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002197 0.001800 NO RMS Displacement 0.000628 0.001200 YES Predicted change in Energy=-1.017321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185780 0.932621 0.105247 2 1 0 0.158013 -0.139086 0.173556 3 1 0 0.383450 1.436259 1.032936 4 6 0 0.576216 1.514879 -1.085006 5 1 0 0.803450 2.566902 -1.071725 6 6 0 0.272391 0.944421 -2.305942 7 1 0 0.535746 1.457241 -3.212024 8 1 0 0.250208 -0.126547 -2.386649 9 6 0 -1.864117 1.046283 -2.382209 10 1 0 -1.938220 -0.022221 -2.464636 11 1 0 -2.012252 1.578621 -3.303074 12 6 0 -2.198553 1.647353 -1.184181 13 1 0 -2.325216 2.716246 -1.183758 14 6 0 -1.950886 1.034960 0.029023 15 1 0 -2.030216 -0.034260 0.095879 16 1 0 -2.165103 1.558605 0.941837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.073933 1.808609 0.000000 4 C 1.381364 2.120017 2.128149 0.000000 5 H 2.106575 3.047899 2.425769 1.076367 0.000000 6 C 2.412773 2.708317 3.376736 1.381454 2.106599 7 H 3.376684 3.762060 4.247743 2.128184 2.425673 8 H 2.708419 2.561896 3.762137 2.120102 3.047912 9 C 3.225281 3.467859 4.106928 2.803131 3.338497 10 H 3.468054 3.371633 4.444134 3.253989 4.020014 11 H 4.106740 4.443819 4.955869 3.409407 3.726096 12 C 2.803304 3.253954 3.409826 2.779700 3.141694 13 H 3.338855 4.020155 3.726791 3.141869 3.134231 14 C 2.140473 2.418001 2.572549 2.803146 3.338392 15 H 2.417765 2.192115 2.977631 3.253891 4.019827 16 H 2.572623 2.978134 2.553114 3.409522 3.726044 6 7 8 9 10 6 C 0.000000 7 H 1.073930 0.000000 8 H 1.074234 1.808635 0.000000 9 C 2.140295 2.572319 2.417834 0.000000 10 H 2.417930 2.977903 2.192301 1.074238 0.000000 11 H 2.572174 2.552512 2.977610 1.073927 1.808633 12 C 2.803217 3.409498 3.254087 1.381449 2.120098 13 H 3.338596 3.726132 4.020103 2.106578 3.047887 14 C 3.225402 4.106829 3.468340 2.412819 2.708529 15 H 3.468221 4.444205 3.372209 2.708520 2.562195 16 H 4.106905 4.955747 4.444354 3.376736 3.762253 11 12 13 14 15 11 H 0.000000 12 C 2.128177 0.000000 13 H 2.425621 1.076372 0.000000 14 C 3.376715 1.381387 2.106581 0.000000 15 H 3.762258 2.120074 3.047914 1.074242 0.000000 16 H 4.247709 2.128133 2.425680 1.073929 1.808607 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 -1.070141 -1.206450 0.178451 2 1 0 -1.095980 -1.280858 1.249800 3 1 0 -1.276421 -2.124031 -0.340032 4 6 0 -1.389785 -0.000189 -0.413943 5 1 0 -1.566900 -0.000267 -1.475637 6 6 0 -1.070299 1.206323 0.178233 7 1 0 -1.276504 2.123712 -0.340614 8 1 0 -1.096377 1.281038 1.249548 9 6 0 1.069995 1.206484 0.178478 10 1 0 1.095924 1.281069 1.249809 11 1 0 1.276008 2.123997 -0.340221 12 6 0 1.389914 0.000145 -0.413806 13 1 0 1.567330 0.000318 -1.475455 14 6 0 1.070332 -1.206335 0.178226 15 1 0 1.096136 -1.281126 1.249550 16 1 0 1.276693 -2.123712 -0.340578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348995 3.7580235 2.3798725 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8245033712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000006 0.000219 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802453 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0017 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 -0.000005068 -0.000002279 0.000019104 2 1 0.000004779 -0.000002018 0.000001789 3 1 -0.000011915 0.000004324 -0.000001541 4 6 0.000014335 0.000007507 -0.000024209 5 1 0.000008569 0.000000488 0.000005146 6 6 -0.000075898 0.000010544 0.000005381 7 1 0.000004239 -0.000004783 -0.000001344 8 1 0.000017587 -0.000006463 -0.000002893 9 6 0.000066415 -0.000000952 -0.000000752 10 1 -0.000005766 -0.000003846 -0.000003857 11 1 -0.000016573 -0.000005590 -0.000002661 12 6 0.000002538 0.000022552 -0.000007049 13 1 0.000000361 0.000000275 0.000005782 14 6 -0.000000073 -0.000021270 0.000005634 15 1 -0.000010270 0.000000514 -0.000001596 16 1 0.000006739 0.000000997 0.000003066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075898 RMS 0.000017002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036679 RMS 0.000006622 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05849 0.00301 0.01527 0.01964 0.02099 Eigenvalues --- 0.02355 0.04116 0.04714 0.05153 0.05514 Eigenvalues --- 0.06195 0.06444 0.06761 0.07097 0.07492 Eigenvalues --- 0.07730 0.08194 0.08310 0.08335 0.08790 Eigenvalues --- 0.09964 0.11001 0.11484 0.14983 0.15030 Eigenvalues --- 0.16763 0.18937 0.23455 0.36540 0.36621 Eigenvalues --- 0.36736 0.36744 0.36745 0.36799 0.36946 Eigenvalues --- 0.36947 0.36948 0.37118 0.41730 0.42630 Eigenvalues --- 0.45139 0.522021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R14 D39 1 0.60669 -0.51027 -0.16930 -0.15303 -0.15274 D16 R6 D3 D19 R12 1 0.13825 0.13236 0.13153 0.12787 0.12635 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 -0.00114 0.00002 -0.05849 2 R2 0.00409 -0.00225 -0.00001 0.00301 3 R3 0.05312 -0.16930 0.00000 0.01527 4 R4 -0.58298 0.60669 0.00001 0.01964 5 R5 0.00000 0.00023 -0.00002 0.02099 6 R6 -0.05312 0.13236 0.00000 0.02355 7 R7 -0.00409 0.00006 0.00000 0.04116 8 R8 -0.00301 -0.00224 0.00001 0.04714 9 R9 0.58296 -0.51027 0.00000 0.05153 10 R10 -0.00301 -0.00109 0.00000 0.05514 11 R11 -0.00409 0.00049 0.00000 0.06195 12 R12 -0.05313 0.12635 0.00000 0.06444 13 R13 0.00000 -0.00010 0.00000 0.06761 14 R14 0.05313 -0.15303 0.00000 0.07097 15 R15 0.00301 -0.00227 0.00000 0.07492 16 R16 0.00409 -0.00035 0.00001 0.07730 17 A1 -0.02090 0.01690 0.00001 0.08194 18 A2 -0.01448 0.05064 0.00000 0.08310 19 A3 0.00022 -0.07582 0.00000 0.08335 20 A4 -0.04452 0.03083 0.00001 0.08790 21 A5 0.04302 -0.01195 0.00001 0.09964 22 A6 0.10994 -0.10320 0.00001 0.11001 23 A7 -0.00676 -0.00038 -0.00002 0.11484 24 A8 0.00001 0.02217 -0.00001 0.14983 25 A9 0.00675 -0.01819 0.00001 0.15030 26 A10 0.04451 -0.05073 -0.00002 0.16763 27 A11 0.01449 -0.01745 0.00000 0.18937 28 A12 -0.10992 0.09811 -0.00001 0.23455 29 A13 0.02090 -0.02242 0.00000 0.36540 30 A14 -0.04303 0.04070 0.00000 0.36621 31 A15 -0.00023 0.03783 0.00000 0.36736 32 A16 -0.00022 0.05208 0.00000 0.36744 33 A17 -0.04304 0.00787 0.00000 0.36745 34 A18 -0.10994 0.10536 0.00001 0.36799 35 A19 0.02090 -0.02205 0.00000 0.36946 36 A20 0.01449 -0.01558 0.00000 0.36947 37 A21 0.04451 -0.04712 0.00000 0.36948 38 A22 0.00675 -0.02288 0.00000 0.37118 39 A23 -0.00001 0.02151 0.00002 0.41730 40 A24 -0.00674 -0.00623 0.00000 0.42630 41 A25 0.10994 -0.08020 0.00001 0.45139 42 A26 0.00022 -0.11987 0.00002 0.52202 43 A27 0.04303 -0.02175 0.000001000.00000 44 A28 -0.01447 0.03867 0.000001000.00000 45 A29 -0.04453 0.04517 0.000001000.00000 46 A30 -0.02090 0.02834 0.000001000.00000 47 D1 0.00697 -0.07619 0.000001000.00000 48 D2 0.00560 -0.08294 0.000001000.00000 49 D3 -0.16376 0.13153 0.000001000.00000 50 D4 -0.16513 0.12477 0.000001000.00000 51 D5 -0.05410 0.05878 0.000001000.00000 52 D6 -0.05547 0.05202 0.000001000.00000 53 D7 -0.00322 0.00234 0.000001000.00000 54 D8 0.00000 -0.00533 0.000001000.00000 55 D9 -0.01624 -0.00622 0.000001000.00000 56 D10 0.01301 0.00375 0.000001000.00000 57 D11 0.01623 -0.00392 0.000001000.00000 58 D12 -0.00001 -0.00481 0.000001000.00000 59 D13 0.00001 0.01604 0.000001000.00000 60 D14 0.00322 0.00837 0.000001000.00000 61 D15 -0.01301 0.00748 0.000001000.00000 62 D16 -0.16514 0.13825 0.000001000.00000 63 D17 0.00559 -0.05497 0.000001000.00000 64 D18 -0.05549 0.04277 0.000001000.00000 65 D19 -0.16376 0.12787 0.000001000.00000 66 D20 0.00697 -0.06535 0.000001000.00000 67 D21 -0.05411 0.03239 0.000001000.00000 68 D22 0.00322 -0.01633 0.000001000.00000 69 D23 -0.01301 -0.00653 0.000001000.00000 70 D24 -0.00002 0.00002 0.000001000.00000 71 D25 0.01623 -0.01676 0.000001000.00000 72 D26 0.00000 -0.00696 0.000001000.00000 73 D27 0.01299 -0.00042 0.000001000.00000 74 D28 0.00000 -0.00728 0.000001000.00000 75 D29 -0.01623 0.00252 0.000001000.00000 76 D30 -0.00324 0.00906 0.000001000.00000 77 D31 0.05410 -0.03422 0.000001000.00000 78 D32 0.05547 -0.00963 0.000001000.00000 79 D33 -0.00697 0.08540 0.000001000.00000 80 D34 -0.00560 0.10999 0.000001000.00000 81 D35 0.16376 -0.09563 0.000001000.00000 82 D36 0.16513 -0.07104 0.000001000.00000 83 D37 0.05547 -0.09079 0.000001000.00000 84 D38 -0.00561 0.08676 0.000001000.00000 85 D39 0.16513 -0.15274 0.000001000.00000 86 D40 0.05409 -0.06281 0.000001000.00000 87 D41 -0.00698 0.11474 0.000001000.00000 88 D42 0.16376 -0.12476 0.000001000.00000 RFO step: Lambda0=5.972204429D-09 Lambda=-5.41892677D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023337 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.61040 0.00002 0.00000 0.00012 0.00012 2.61052 R4 4.04491 -0.00001 0.00000 -0.00073 -0.00073 4.04418 R5 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R6 2.61057 0.00000 0.00000 -0.00001 -0.00001 2.61056 R7 2.02943 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R9 4.04457 -0.00004 0.00000 -0.00040 -0.00040 4.04417 R10 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61056 0.00001 0.00000 0.00002 0.00002 2.61058 R13 2.03405 0.00000 0.00000 0.00000 0.00000 2.03405 R14 2.61044 0.00001 0.00000 0.00007 0.00007 2.61052 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00165 A2 2.07443 0.00000 0.00000 -0.00004 -0.00004 2.07439 A3 1.59496 0.00000 0.00000 0.00011 0.00011 1.59507 A4 2.08819 0.00000 0.00000 -0.00007 -0.00007 2.08812 A5 1.76407 -0.00001 0.00000 0.00006 0.00006 1.76413 A6 1.80422 0.00000 0.00000 0.00014 0.00014 1.80436 A7 2.04993 0.00000 0.00000 -0.00003 -0.00003 2.04991 A8 2.12388 -0.00001 0.00000 -0.00008 -0.00008 2.12380 A9 2.04985 0.00001 0.00000 0.00003 0.00003 2.04988 A10 2.08812 0.00000 0.00000 0.00002 0.00002 2.08814 A11 2.07445 0.00000 0.00000 -0.00009 -0.00009 2.07436 A12 1.80430 0.00001 0.00000 0.00005 0.00005 1.80435 A13 2.00175 0.00000 0.00000 -0.00006 -0.00006 2.00170 A14 1.76400 0.00000 0.00000 0.00003 0.00003 1.76403 A15 1.59496 0.00001 0.00000 0.00016 0.00016 1.59512 A16 1.59505 0.00001 0.00000 0.00003 0.00003 1.59509 A17 1.76383 0.00001 0.00000 0.00017 0.00017 1.76401 A18 1.80438 0.00000 0.00000 0.00005 0.00005 1.80443 A19 2.00175 0.00000 0.00000 -0.00007 -0.00007 2.00168 A20 2.07444 0.00000 0.00000 -0.00002 -0.00002 2.07442 A21 2.08812 0.00000 0.00000 -0.00004 -0.00004 2.08808 A22 2.04981 0.00001 0.00000 0.00005 0.00005 2.04987 A23 2.12392 -0.00001 0.00000 -0.00010 -0.00010 2.12382 A24 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 A25 1.80435 0.00000 0.00000 0.00007 0.00007 1.80442 A26 1.59471 0.00001 0.00000 0.00025 0.00025 1.59496 A27 1.76416 0.00000 0.00000 -0.00002 -0.00002 1.76414 A28 2.07449 0.00000 0.00000 -0.00009 -0.00009 2.07440 A29 2.08814 0.00000 0.00000 -0.00001 -0.00001 2.08813 A30 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 D1 -2.91453 0.00000 0.00000 0.00031 0.00031 -2.91423 D2 0.60027 0.00000 0.00000 0.00052 0.00052 0.60079 D3 -0.30390 0.00001 0.00000 -0.00003 -0.00003 -0.30393 D4 -3.07228 0.00001 0.00000 0.00018 0.00018 -3.07210 D5 1.63781 0.00000 0.00000 0.00011 0.00011 1.63791 D6 -1.13057 0.00000 0.00000 0.00032 0.00032 -1.13025 D7 -2.09631 0.00000 0.00000 -0.00040 -0.00040 -2.09671 D8 0.00036 0.00000 0.00000 -0.00041 -0.00041 -0.00005 D9 2.01612 0.00000 0.00000 -0.00041 -0.00041 2.01571 D10 2.17107 0.00000 0.00000 -0.00039 -0.00039 2.17068 D11 -2.01545 0.00000 0.00000 -0.00040 -0.00040 -2.01585 D12 0.00031 0.00000 0.00000 -0.00040 -0.00040 -0.00008 D13 0.00035 0.00000 0.00000 -0.00039 -0.00039 -0.00004 D14 2.09701 0.00000 0.00000 -0.00040 -0.00040 2.09661 D15 -2.17041 0.00000 0.00000 -0.00040 -0.00040 -2.17081 D16 3.07200 0.00000 0.00000 0.00007 0.00007 3.07207 D17 -0.60053 -0.00001 0.00000 -0.00021 -0.00021 -0.60074 D18 1.13036 0.00000 0.00000 -0.00002 -0.00002 1.13034 D19 0.30360 0.00001 0.00000 0.00030 0.00030 0.30390 D20 2.91426 -0.00001 0.00000 0.00002 0.00002 2.91427 D21 -1.63804 0.00000 0.00000 0.00021 0.00021 -1.63783 D22 -2.09656 0.00000 0.00000 -0.00031 -0.00031 -2.09687 D23 2.17077 0.00000 0.00000 -0.00027 -0.00027 2.17050 D24 0.00016 0.00000 0.00000 -0.00032 -0.00032 -0.00016 D25 2.01598 0.00000 0.00000 -0.00037 -0.00037 2.01562 D26 0.00013 0.00000 0.00000 -0.00033 -0.00033 -0.00020 D27 -2.17048 0.00000 0.00000 -0.00037 -0.00037 -2.17086 D28 0.00012 0.00000 0.00000 -0.00035 -0.00035 -0.00023 D29 -2.01573 0.00000 0.00000 -0.00031 -0.00031 -2.01604 D30 2.09685 0.00000 0.00000 -0.00036 -0.00036 2.09649 D31 1.63806 -0.00001 0.00000 0.00009 0.00009 1.63816 D32 -1.13028 -0.00001 0.00000 0.00024 0.00024 -1.13005 D33 -2.91406 0.00000 0.00000 0.00015 0.00015 -2.91391 D34 0.60077 0.00000 0.00000 0.00029 0.00029 0.60107 D35 -0.30343 -0.00001 0.00000 -0.00014 -0.00014 -0.30357 D36 -3.07178 -0.00001 0.00000 0.00000 0.00000 -3.07178 D37 1.13002 0.00001 0.00000 0.00013 0.00013 1.13014 D38 -0.60063 0.00000 0.00000 -0.00019 -0.00019 -0.60082 D39 3.07191 0.00000 0.00000 0.00014 0.00014 3.07205 D40 -1.63831 0.00000 0.00000 0.00026 0.00026 -1.63805 D41 2.91423 -0.00001 0.00000 -0.00006 -0.00006 2.91417 D42 0.30358 -0.00001 0.00000 0.00027 0.00027 0.30386 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000772 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-2.410755D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1405 3.3639 1.5481 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(6,9) 2.1403 1.5481 3.3639 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6888 116.4788 106.656 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8561 121.6515 113.037 -DE/DX = 0.0 ! ! A3 A(2,1,14) 91.3845 112.011 112.9205 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.6445 121.8691 112.9146 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.0739 98.0288 111.4175 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.3739 60.989 100.0 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.4526 118.981 115.7285 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.6891 125.2858 125.2858 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.4475 115.7285 118.981 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.6403 112.9146 121.8691 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8571 113.037 121.6515 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.3785 100.0 60.9895 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.6921 106.656 116.4788 -DE/DX = 0.0 ! ! A14 A(7,6,9) 101.0696 111.4175 98.0286 -DE/DX = 0.0 ! ! A15 A(8,6,9) 91.3842 112.9205 112.0103 -DE/DX = 0.0 ! ! A16 A(6,9,10) 91.3899 112.9205 112.011 -DE/DX = 0.0 ! ! A17 A(6,9,11) 101.0602 111.4175 98.0288 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.3835 100.0 60.989 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.6918 106.656 116.4788 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8568 113.037 121.6515 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.6403 112.9146 121.8691 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.4457 115.7285 118.981 -DE/DX = 0.0 ! ! A23 A(9,12,14) 121.6918 125.2858 125.2858 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.451 118.981 115.7285 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.3819 60.9895 100.0 -DE/DX = 0.0 ! ! A26 A(1,14,15) 91.3702 112.0103 112.9205 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.0789 98.0286 111.4175 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8595 121.6515 113.037 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.6414 121.8691 112.9146 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6888 116.4788 106.656 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -166.9905 179.896 -179.0749 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.3931 0.7187 1.7245 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -17.4123 -0.387 -57.8832 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -176.0287 -179.5643 122.9162 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 93.8395 80.5971 60.6128 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -64.7769 -98.5802 -118.5878 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -120.1095 -115.0263 -120.3965 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 0.0206 0.0004 0.0001 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 115.5153 122.8677 120.0091 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 124.3932 122.1059 119.5945 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -115.4767 -122.8674 -120.0089 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 0.018 -0.0001 0.0001 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 0.0199 0.0 0.0002 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 120.15 115.0267 120.3968 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -124.3553 -122.106 -119.5942 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 176.0125 -122.9154 179.5636 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -34.408 -1.7237 -0.7188 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 64.7648 118.5886 98.5795 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 17.3951 57.8835 0.3869 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 166.9746 179.0752 -179.8956 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -93.8526 -60.6126 -80.5972 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -120.124 -120.3965 -115.0263 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 124.376 119.5945 122.1059 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 0.0093 0.0002 0.0 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 115.5073 120.0091 122.8677 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 0.0073 0.0001 -0.0001 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -124.3595 -119.5942 -122.106 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 0.0071 0.0001 0.0004 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -115.4928 -120.0089 -122.8674 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 120.1404 120.3968 115.0267 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 93.8541 60.6128 80.5971 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -64.7605 -118.5878 -98.5803 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -166.9636 -179.0749 179.8961 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 34.4218 1.7245 0.7187 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -17.3855 -57.8832 -0.387 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -176.0001 122.9162 -179.5643 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 64.7453 98.5795 118.5886 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -34.4136 -0.7188 -1.7237 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 176.0075 179.5636 -122.9154 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -93.8682 -80.5972 -60.6126 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 166.9729 -179.8956 179.0752 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 17.394 0.3869 57.8835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185780 0.932621 0.105247 2 1 0 0.158013 -0.139086 0.173556 3 1 0 0.383450 1.436259 1.032936 4 6 0 0.576216 1.514879 -1.085006 5 1 0 0.803450 2.566902 -1.071725 6 6 0 0.272391 0.944421 -2.305942 7 1 0 0.535746 1.457241 -3.212024 8 1 0 0.250208 -0.126547 -2.386649 9 6 0 -1.864117 1.046283 -2.382209 10 1 0 -1.938220 -0.022221 -2.464636 11 1 0 -2.012252 1.578621 -3.303074 12 6 0 -2.198553 1.647353 -1.184181 13 1 0 -2.325216 2.716246 -1.183758 14 6 0 -1.950886 1.034960 0.029023 15 1 0 -2.030216 -0.034260 0.095879 16 1 0 -2.165103 1.558605 0.941837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.073933 1.808609 0.000000 4 C 1.381364 2.120017 2.128149 0.000000 5 H 2.106575 3.047899 2.425769 1.076367 0.000000 6 C 2.412773 2.708317 3.376736 1.381454 2.106599 7 H 3.376684 3.762060 4.247743 2.128184 2.425673 8 H 2.708419 2.561896 3.762137 2.120102 3.047912 9 C 3.225281 3.467859 4.106928 2.803131 3.338497 10 H 3.468054 3.371633 4.444134 3.253989 4.020014 11 H 4.106740 4.443819 4.955869 3.409407 3.726096 12 C 2.803304 3.253954 3.409826 2.779700 3.141694 13 H 3.338855 4.020155 3.726791 3.141869 3.134231 14 C 2.140473 2.418001 2.572549 2.803146 3.338392 15 H 2.417765 2.192115 2.977631 3.253891 4.019827 16 H 2.572623 2.978134 2.553114 3.409522 3.726044 6 7 8 9 10 6 C 0.000000 7 H 1.073930 0.000000 8 H 1.074234 1.808635 0.000000 9 C 2.140295 2.572319 2.417834 0.000000 10 H 2.417930 2.977903 2.192301 1.074238 0.000000 11 H 2.572174 2.552512 2.977610 1.073927 1.808633 12 C 2.803217 3.409498 3.254087 1.381449 2.120098 13 H 3.338596 3.726132 4.020103 2.106578 3.047887 14 C 3.225402 4.106829 3.468340 2.412819 2.708529 15 H 3.468221 4.444205 3.372209 2.708520 2.562195 16 H 4.106905 4.955747 4.444354 3.376736 3.762253 11 12 13 14 15 11 H 0.000000 12 C 2.128177 0.000000 13 H 2.425621 1.076372 0.000000 14 C 3.376715 1.381387 2.106581 0.000000 15 H 3.762258 2.120074 3.047914 1.074242 0.000000 16 H 4.247709 2.128133 2.425680 1.073929 1.808607 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 -1.070141 -1.206450 0.178451 2 1 0 -1.095980 -1.280858 1.249800 3 1 0 -1.276421 -2.124031 -0.340032 4 6 0 -1.389785 -0.000189 -0.413943 5 1 0 -1.566900 -0.000267 -1.475637 6 6 0 -1.070299 1.206323 0.178233 7 1 0 -1.276504 2.123712 -0.340614 8 1 0 -1.096377 1.281038 1.249548 9 6 0 1.069995 1.206484 0.178478 10 1 0 1.095924 1.281069 1.249809 11 1 0 1.276008 2.123997 -0.340221 12 6 0 1.389914 0.000145 -0.413806 13 1 0 1.567330 0.000318 -1.475455 14 6 0 1.070332 -1.206335 0.178226 15 1 0 1.096136 -1.281126 1.249550 16 1 0 1.276693 -2.123712 -0.340578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348995 3.7580235 2.3798725 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03911 -0.94465 -0.87856 Alpha occ. eigenvalues -- -0.77583 -0.72507 -0.66472 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54065 -0.52284 -0.50447 -0.48520 Alpha occ. eigenvalues -- -0.47662 -0.31340 -0.29220 Alpha virt. eigenvalues -- 0.14570 0.17056 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31834 0.34068 0.35700 0.37641 0.38687 Alpha virt. eigenvalues -- 0.38923 0.42535 0.43028 0.48108 0.53557 Alpha virt. eigenvalues -- 0.59314 0.63307 0.84102 0.87175 0.96814 Alpha virt. eigenvalues -- 0.96900 0.98632 1.00484 1.01014 1.07038 Alpha virt. eigenvalues -- 1.08302 1.09472 1.12980 1.16178 1.18647 Alpha virt. eigenvalues -- 1.25693 1.25788 1.31747 1.32586 1.32653 Alpha virt. eigenvalues -- 1.36838 1.37297 1.37366 1.40830 1.41336 Alpha virt. eigenvalues -- 1.43862 1.46691 1.47397 1.61225 1.78587 Alpha virt. eigenvalues -- 1.84862 1.86636 1.97386 2.11056 2.63462 Alpha virt. eigenvalues -- 2.69548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341957 0.395200 0.392467 0.439278 -0.043463 -0.105787 2 H 0.395200 0.477435 -0.023484 -0.054318 0.002374 0.000908 3 H 0.392467 -0.023484 0.468319 -0.044232 -0.002369 0.003246 4 C 0.439278 -0.054318 -0.044232 5.281909 0.407751 0.439177 5 H -0.043463 0.002374 -0.002369 0.407751 0.469727 -0.043467 6 C -0.105787 0.000908 0.003246 0.439177 -0.043467 5.342000 7 H 0.003246 -0.000029 -0.000059 -0.044234 -0.002369 0.392463 8 H 0.000910 0.001745 -0.000029 -0.054302 0.002373 0.395189 9 C -0.020003 0.000333 0.000120 -0.032967 0.000475 0.081263 10 H 0.000332 -0.000069 -0.000004 -0.000075 -0.000006 -0.016270 11 H 0.000120 -0.000004 -0.000001 0.000417 -0.000007 -0.009489 12 C -0.032952 -0.000075 0.000416 -0.085979 -0.000292 -0.032965 13 H 0.000473 -0.000006 -0.000007 -0.000293 0.000041 0.000474 14 C 0.081128 -0.016264 -0.009473 -0.032957 0.000473 -0.020001 15 H -0.016272 -0.001572 0.000225 -0.000076 -0.000006 0.000332 16 H -0.009471 0.000226 -0.000080 0.000416 -0.000007 0.000120 7 8 9 10 11 12 1 C 0.003246 0.000910 -0.020003 0.000332 0.000120 -0.032952 2 H -0.000029 0.001745 0.000333 -0.000069 -0.000004 -0.000075 3 H -0.000059 -0.000029 0.000120 -0.000004 -0.000001 0.000416 4 C -0.044234 -0.054302 -0.032967 -0.000075 0.000417 -0.085979 5 H -0.002369 0.002373 0.000475 -0.000006 -0.000007 -0.000292 6 C 0.392463 0.395189 0.081263 -0.016270 -0.009489 -0.032965 7 H 0.468327 -0.023479 -0.009484 0.000226 -0.000080 0.000417 8 H -0.023479 0.477409 -0.016270 -0.001572 0.000226 -0.000074 9 C -0.009484 -0.016270 5.341971 0.395187 0.392459 0.439179 10 H 0.000226 -0.001572 0.395187 0.477419 -0.023480 -0.054303 11 H -0.000080 0.000226 0.392459 -0.023480 0.468329 -0.044232 12 C 0.000417 -0.000074 0.439179 -0.054303 -0.044232 5.281927 13 H -0.000007 -0.000006 -0.043473 0.002374 -0.002369 0.407756 14 C 0.000120 0.000332 -0.105778 0.000911 0.003246 0.439287 15 H -0.000004 -0.000069 0.000910 0.001744 -0.000029 -0.054306 16 H -0.000001 -0.000004 0.003246 -0.000029 -0.000059 -0.044235 13 14 15 16 1 C 0.000473 0.081128 -0.016272 -0.009471 2 H -0.000006 -0.016264 -0.001572 0.000226 3 H -0.000007 -0.009473 0.000225 -0.000080 4 C -0.000293 -0.032957 -0.000076 0.000416 5 H 0.000041 0.000473 -0.000006 -0.000007 6 C 0.000474 -0.020001 0.000332 0.000120 7 H -0.000007 0.000120 -0.000004 -0.000001 8 H -0.000006 0.000332 -0.000069 -0.000004 9 C -0.043473 -0.105778 0.000910 0.003246 10 H 0.002374 0.000911 0.001744 -0.000029 11 H -0.002369 0.003246 -0.000029 -0.000059 12 C 0.407756 0.439287 -0.054306 -0.044235 13 H 0.469747 -0.043467 0.002374 -0.002370 14 C -0.043467 5.341936 0.395193 0.392466 15 H 0.002374 0.395193 0.477426 -0.023484 16 H -0.002370 0.392466 -0.023484 0.468331 Mulliken charges: 1 1 C -0.427163 2 H 0.217601 3 H 0.214945 4 C -0.219518 5 H 0.208771 6 C -0.427193 7 H 0.214947 8 H 0.217621 9 C -0.427168 10 H 0.217616 11 H 0.214953 12 C -0.219569 13 H 0.208759 14 C -0.427151 15 H 0.217615 16 H 0.214935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005383 4 C -0.010747 6 C 0.005375 9 C 0.005401 12 C -0.010810 14 C 0.005399 Electronic spatial extent (au): = 587.8485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0002 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8224 YY= -35.7146 ZZ= -36.1429 XY= -0.0006 XZ= -0.0006 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9291 YY= 3.1787 ZZ= 2.7504 XY= -0.0006 XZ= -0.0006 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -0.0009 ZZZ= 1.4129 XYY= -0.0011 XXY= -0.0013 XXZ= -2.2505 XZZ= -0.0002 YZZ= 0.0008 YYZ= -1.4211 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2590 YYYY= -307.7753 ZZZZ= -89.1374 XXXY= -0.0047 XXXZ= -0.0046 YYYX= -0.0001 YYYZ= -0.0022 ZZZX= -0.0007 ZZZY= -0.0005 XXYY= -116.4827 XXZZ= -76.0105 YYZZ= -68.2302 XXYZ= 0.0010 YYXZ= -0.0003 ZZXY= -0.0011 N-N= 2.288245033712D+02 E-N=-9.959945520950D+02 KE= 2.312135463125D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RHF|3-21G|C6H10|LKB10|22-Oct-2013|0 ||# opt=qst3 freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,0.1857798956,0.9326207526,0.1052473845|H,0.1580128572,-0.1390859529 ,0.1735564655|H,0.3834501285,1.4362588424,1.0329361215|C,0.576216184,1 .5148785374,-1.0850059328|H,0.8034498366,2.5669019907,-1.0717253744|C, 0.2723911239,0.9444210762,-2.3059418316|H,0.5357458222,1.4572410368,-3 .212024005|H,0.250207831,-0.1265468709,-2.386648966|C,-1.8641173578,1. 0462833935,-2.3822087489|H,-1.9382203045,-0.0222208409,-2.4646360004|H ,-2.0122524262,1.5786210942,-3.3030739021|C,-2.198553222,1.6473528615, -1.1841814392|H,-2.3252157497,2.7162460081,-1.1837578635|C,-1.95088614 31,1.0349602912,0.0290231635|H,-2.0302163635,-0.0342602022,0.095878612 6|H,-2.1651032022,1.5586052922,0.9418372465||Version=EM64W-G09RevD.01| State=1-A|HF=-231.6028025|RMSD=4.241e-009|RMSF=1.700e-005|Dipole=-0.00 28284,-0.0622089,-0.000462|Quadrupole=-4.3848903,2.0302134,2.354677,0. 3069546,-0.2409211,0.0090495|PG=C01 [X(C6H10)]||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 12:23:57 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1857798956,0.9326207526,0.1052473845 H,0,0.1580128572,-0.1390859529,0.1735564655 H,0,0.3834501285,1.4362588424,1.0329361215 C,0,0.576216184,1.5148785374,-1.0850059328 H,0,0.8034498366,2.5669019907,-1.0717253744 C,0,0.2723911239,0.9444210762,-2.3059418316 H,0,0.5357458222,1.4572410368,-3.212024005 H,0,0.250207831,-0.1265468709,-2.386648966 C,0,-1.8641173578,1.0462833935,-2.3822087489 H,0,-1.9382203045,-0.0222208409,-2.4646360004 H,0,-2.0122524262,1.5786210942,-3.3030739021 C,0,-2.198553222,1.6473528615,-1.1841814392 H,0,-2.3252157497,2.7162460081,-1.1837578635 C,0,-1.9508861431,1.0349602912,0.0290231635 H,0,-2.0302163635,-0.0342602022,0.0958786126 H,0,-2.1651032022,1.5586052922,0.9418372465 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3814 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1405 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3815 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.1403 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3814 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6888 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8561 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 91.3845 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.6445 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 101.0739 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 103.3739 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.4526 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.6891 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.4475 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.6403 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8571 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 103.3785 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.6921 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 101.0696 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 91.3842 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 91.3899 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 101.0602 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 103.3835 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 114.6918 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8568 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.6403 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.4457 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 121.6918 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.451 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 103.3819 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 91.3702 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 101.0789 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8595 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.6414 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.6888 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -166.9905 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 34.3931 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -17.4123 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -176.0287 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 93.8395 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -64.7769 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -120.1095 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 0.0206 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 115.5153 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 124.3932 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -115.4767 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 0.018 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 0.0199 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 120.15 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -124.3553 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 176.0125 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -34.408 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 64.7648 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 17.3951 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 166.9746 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -93.8526 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -120.124 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 124.376 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 0.0093 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 115.5073 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 0.0073 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -124.3595 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 0.0071 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -115.4928 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 120.1404 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 93.8541 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -64.7605 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -166.9636 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 34.4218 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -17.3855 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -176.0001 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 64.7453 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -34.4136 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 176.0075 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -93.8682 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 166.9729 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 17.394 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 0.185780 0.932621 0.105247 2 1 0 0.158013 -0.139086 0.173556 3 1 0 0.383450 1.436259 1.032936 4 6 0 0.576216 1.514879 -1.085006 5 1 0 0.803450 2.566902 -1.071725 6 6 0 0.272391 0.944421 -2.305942 7 1 0 0.535746 1.457241 -3.212024 8 1 0 0.250208 -0.126547 -2.386649 9 6 0 -1.864117 1.046283 -2.382209 10 1 0 -1.938220 -0.022221 -2.464636 11 1 0 -2.012252 1.578621 -3.303074 12 6 0 -2.198553 1.647353 -1.184181 13 1 0 -2.325216 2.716246 -1.183758 14 6 0 -1.950886 1.034960 0.029023 15 1 0 -2.030216 -0.034260 0.095879 16 1 0 -2.165103 1.558605 0.941837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.073933 1.808609 0.000000 4 C 1.381364 2.120017 2.128149 0.000000 5 H 2.106575 3.047899 2.425769 1.076367 0.000000 6 C 2.412773 2.708317 3.376736 1.381454 2.106599 7 H 3.376684 3.762060 4.247743 2.128184 2.425673 8 H 2.708419 2.561896 3.762137 2.120102 3.047912 9 C 3.225281 3.467859 4.106928 2.803131 3.338497 10 H 3.468054 3.371633 4.444134 3.253989 4.020014 11 H 4.106740 4.443819 4.955869 3.409407 3.726096 12 C 2.803304 3.253954 3.409826 2.779700 3.141694 13 H 3.338855 4.020155 3.726791 3.141869 3.134231 14 C 2.140473 2.418001 2.572549 2.803146 3.338392 15 H 2.417765 2.192115 2.977631 3.253891 4.019827 16 H 2.572623 2.978134 2.553114 3.409522 3.726044 6 7 8 9 10 6 C 0.000000 7 H 1.073930 0.000000 8 H 1.074234 1.808635 0.000000 9 C 2.140295 2.572319 2.417834 0.000000 10 H 2.417930 2.977903 2.192301 1.074238 0.000000 11 H 2.572174 2.552512 2.977610 1.073927 1.808633 12 C 2.803217 3.409498 3.254087 1.381449 2.120098 13 H 3.338596 3.726132 4.020103 2.106578 3.047887 14 C 3.225402 4.106829 3.468340 2.412819 2.708529 15 H 3.468221 4.444205 3.372209 2.708520 2.562195 16 H 4.106905 4.955747 4.444354 3.376736 3.762253 11 12 13 14 15 11 H 0.000000 12 C 2.128177 0.000000 13 H 2.425621 1.076372 0.000000 14 C 3.376715 1.381387 2.106581 0.000000 15 H 3.762258 2.120074 3.047914 1.074242 0.000000 16 H 4.247709 2.128133 2.425680 1.073929 1.808607 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 -1.070141 -1.206450 0.178451 2 1 0 -1.095980 -1.280858 1.249800 3 1 0 -1.276421 -2.124031 -0.340032 4 6 0 -1.389785 -0.000189 -0.413943 5 1 0 -1.566900 -0.000267 -1.475637 6 6 0 -1.070299 1.206323 0.178233 7 1 0 -1.276504 2.123712 -0.340614 8 1 0 -1.096377 1.281038 1.249548 9 6 0 1.069995 1.206484 0.178478 10 1 0 1.095924 1.281069 1.249809 11 1 0 1.276008 2.123997 -0.340221 12 6 0 1.389914 0.000145 -0.413806 13 1 0 1.567330 0.000318 -1.475455 14 6 0 1.070332 -1.206335 0.178226 15 1 0 1.096136 -1.281126 1.249550 16 1 0 1.276693 -2.123712 -0.340578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348995 3.7580235 2.3798725 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8245033712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802453 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.27D-03 6.14D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.94D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.50D-13 3.08D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-14 4.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=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=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 9.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 6.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-12 3.57D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03911 -0.94465 -0.87856 Alpha occ. eigenvalues -- -0.77583 -0.72507 -0.66472 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54065 -0.52284 -0.50447 -0.48520 Alpha occ. eigenvalues -- -0.47662 -0.31340 -0.29220 Alpha virt. eigenvalues -- 0.14570 0.17056 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31834 0.34068 0.35700 0.37641 0.38687 Alpha virt. eigenvalues -- 0.38923 0.42535 0.43028 0.48108 0.53557 Alpha virt. eigenvalues -- 0.59314 0.63307 0.84102 0.87175 0.96814 Alpha virt. eigenvalues -- 0.96900 0.98632 1.00484 1.01014 1.07038 Alpha virt. eigenvalues -- 1.08302 1.09472 1.12980 1.16178 1.18647 Alpha virt. eigenvalues -- 1.25693 1.25788 1.31747 1.32586 1.32653 Alpha virt. eigenvalues -- 1.36838 1.37297 1.37366 1.40830 1.41336 Alpha virt. eigenvalues -- 1.43862 1.46691 1.47398 1.61225 1.78587 Alpha virt. eigenvalues -- 1.84862 1.86636 1.97386 2.11056 2.63462 Alpha virt. eigenvalues -- 2.69548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341957 0.395200 0.392467 0.439278 -0.043463 -0.105787 2 H 0.395200 0.477435 -0.023484 -0.054318 0.002374 0.000908 3 H 0.392467 -0.023484 0.468319 -0.044232 -0.002369 0.003246 4 C 0.439278 -0.054318 -0.044232 5.281910 0.407751 0.439177 5 H -0.043463 0.002374 -0.002369 0.407751 0.469727 -0.043467 6 C -0.105787 0.000908 0.003246 0.439177 -0.043467 5.342000 7 H 0.003246 -0.000029 -0.000059 -0.044234 -0.002369 0.392463 8 H 0.000910 0.001745 -0.000029 -0.054302 0.002373 0.395189 9 C -0.020003 0.000333 0.000120 -0.032967 0.000475 0.081263 10 H 0.000332 -0.000069 -0.000004 -0.000075 -0.000006 -0.016270 11 H 0.000120 -0.000004 -0.000001 0.000417 -0.000007 -0.009489 12 C -0.032952 -0.000075 0.000416 -0.085979 -0.000292 -0.032965 13 H 0.000473 -0.000006 -0.000007 -0.000293 0.000041 0.000474 14 C 0.081128 -0.016264 -0.009473 -0.032957 0.000473 -0.020001 15 H -0.016272 -0.001572 0.000225 -0.000076 -0.000006 0.000332 16 H -0.009471 0.000226 -0.000080 0.000416 -0.000007 0.000120 7 8 9 10 11 12 1 C 0.003246 0.000910 -0.020003 0.000332 0.000120 -0.032952 2 H -0.000029 0.001745 0.000333 -0.000069 -0.000004 -0.000075 3 H -0.000059 -0.000029 0.000120 -0.000004 -0.000001 0.000416 4 C -0.044234 -0.054302 -0.032967 -0.000075 0.000417 -0.085979 5 H -0.002369 0.002373 0.000475 -0.000006 -0.000007 -0.000292 6 C 0.392463 0.395189 0.081263 -0.016270 -0.009489 -0.032965 7 H 0.468327 -0.023479 -0.009484 0.000226 -0.000080 0.000417 8 H -0.023479 0.477409 -0.016270 -0.001572 0.000226 -0.000074 9 C -0.009484 -0.016270 5.341971 0.395187 0.392459 0.439179 10 H 0.000226 -0.001572 0.395187 0.477419 -0.023480 -0.054303 11 H -0.000080 0.000226 0.392459 -0.023480 0.468329 -0.044232 12 C 0.000417 -0.000074 0.439179 -0.054303 -0.044232 5.281927 13 H -0.000007 -0.000006 -0.043473 0.002374 -0.002369 0.407756 14 C 0.000120 0.000332 -0.105778 0.000911 0.003246 0.439287 15 H -0.000004 -0.000069 0.000910 0.001744 -0.000029 -0.054306 16 H -0.000001 -0.000004 0.003246 -0.000029 -0.000059 -0.044235 13 14 15 16 1 C 0.000473 0.081128 -0.016272 -0.009471 2 H -0.000006 -0.016264 -0.001572 0.000226 3 H -0.000007 -0.009473 0.000225 -0.000080 4 C -0.000293 -0.032957 -0.000076 0.000416 5 H 0.000041 0.000473 -0.000006 -0.000007 6 C 0.000474 -0.020001 0.000332 0.000120 7 H -0.000007 0.000120 -0.000004 -0.000001 8 H -0.000006 0.000332 -0.000069 -0.000004 9 C -0.043473 -0.105778 0.000910 0.003246 10 H 0.002374 0.000911 0.001744 -0.000029 11 H -0.002369 0.003246 -0.000029 -0.000059 12 C 0.407756 0.439287 -0.054306 -0.044235 13 H 0.469747 -0.043467 0.002374 -0.002370 14 C -0.043467 5.341936 0.395193 0.392466 15 H 0.002374 0.395193 0.477426 -0.023484 16 H -0.002370 0.392466 -0.023484 0.468331 Mulliken charges: 1 1 C -0.427163 2 H 0.217601 3 H 0.214945 4 C -0.219518 5 H 0.208771 6 C -0.427193 7 H 0.214947 8 H 0.217621 9 C -0.427168 10 H 0.217616 11 H 0.214953 12 C -0.219569 13 H 0.208759 14 C -0.427151 15 H 0.217615 16 H 0.214935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005383 4 C -0.010747 6 C 0.005375 9 C 0.005401 12 C -0.010810 14 C 0.005399 APT charges: 1 1 C 0.064330 2 H 0.003676 3 H 0.004945 4 C -0.168747 5 H 0.022878 6 C 0.064302 7 H 0.004914 8 H 0.003681 9 C 0.064416 10 H 0.003665 11 H 0.004907 12 C -0.168795 13 H 0.022867 14 C 0.064357 15 H 0.003692 16 H 0.004914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072951 4 C -0.145869 6 C 0.072898 9 C 0.072988 12 C -0.145929 14 C 0.072963 Electronic spatial extent (au): = 587.8485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0002 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8224 YY= -35.7146 ZZ= -36.1429 XY= -0.0006 XZ= -0.0006 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9291 YY= 3.1787 ZZ= 2.7504 XY= -0.0006 XZ= -0.0006 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -0.0009 ZZZ= 1.4129 XYY= -0.0011 XXY= -0.0013 XXZ= -2.2505 XZZ= -0.0002 YZZ= 0.0008 YYZ= -1.4211 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2590 YYYY= -307.7753 ZZZZ= -89.1374 XXXY= -0.0047 XXXZ= -0.0046 YYYX= -0.0001 YYYZ= -0.0022 ZZZX= -0.0007 ZZZY= -0.0005 XXYY= -116.4827 XXZZ= -76.0105 YYZZ= -68.2302 XXYZ= 0.0010 YYXZ= -0.0003 ZZXY= -0.0011 N-N= 2.288245033712D+02 E-N=-9.959945518063D+02 KE= 2.312135462145D+02 Exact polarizability: 63.763 -0.002 74.245 -0.002 -0.003 50.333 Approx polarizability: 59.563 -0.002 74.169 -0.001 -0.004 47.593 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 --- -839.7779 -3.0628 -0.0010 -0.0007 -0.0007 1.6017 Low frequencies --- 2.3914 155.2685 381.7965 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2391040 1.1563093 0.3271471 Diagonal vibrational hyperpolarizability: 0.0133664 0.0334078 -0.5244155 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 -- -839.7779 155.2685 381.7965 Red. masses -- 8.4545 2.2252 5.3910 Frc consts -- 3.5129 0.0316 0.4630 IR Inten -- 1.6065 0.0000 0.0608 Raman Activ -- 27.0056 0.1949 42.2729 Depolar (P) -- 0.7500 0.7500 0.1871 Depolar (U) -- 0.8571 0.8571 0.3152 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 3 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 4 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 5 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 7 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 8 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 9 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 10 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 11 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 12 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 13 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 14 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 15 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 16 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.1195 441.7608 459.1963 Red. masses -- 4.5459 2.1411 2.1532 Frc consts -- 0.4181 0.2462 0.2675 IR Inten -- 0.0000 12.1710 0.0108 Raman Activ -- 21.0991 18.2156 1.7978 Depolar (P) -- 0.7500 0.7500 0.1147 Depolar (U) -- 0.8571 0.8571 0.2058 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.04 0.05 2 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.18 0.06 3 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.12 4 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.11 5 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.48 0.00 -0.17 6 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.04 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.12 8 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.18 -0.18 0.06 9 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 10 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.17 -0.22 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.15 12 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.13 0.00 -0.13 13 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.46 0.00 -0.18 14 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.17 0.22 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.15 7 8 9 A A A Frequencies -- 459.7713 494.1663 858.3736 Red. masses -- 1.7189 1.8142 1.4367 Frc consts -- 0.2141 0.2610 0.6237 IR Inten -- 2.7927 0.0415 0.1274 Raman Activ -- 0.6321 8.2045 5.1382 Depolar (P) -- 0.7424 0.1979 0.7305 Depolar (U) -- 0.8522 0.3304 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.04 -0.01 2 1 -0.08 -0.37 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 3 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 4 6 0.02 0.00 0.13 -0.10 0.00 -0.08 0.13 0.00 0.00 5 1 0.11 0.00 0.11 -0.31 0.00 -0.04 -0.23 0.00 0.07 6 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 0.03 -0.01 7 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 8 1 -0.08 0.37 -0.05 0.12 -0.32 0.04 0.21 -0.08 -0.01 9 6 -0.02 -0.08 0.03 -0.05 -0.09 0.02 0.00 0.03 -0.01 10 1 -0.10 -0.35 0.05 -0.12 -0.32 0.04 -0.21 -0.08 -0.01 11 1 0.04 0.04 0.27 0.01 0.03 0.25 0.38 0.03 0.13 12 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 13 1 0.15 0.00 -0.09 0.31 0.00 -0.04 0.23 0.00 0.07 14 6 -0.02 0.08 0.03 -0.05 0.09 0.02 0.00 -0.04 -0.01 15 1 -0.10 0.35 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 16 1 0.04 -0.04 0.27 0.01 -0.03 0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.3435 871.9984 885.9882 Red. masses -- 1.2599 1.4575 1.0882 Frc consts -- 0.5558 0.6530 0.5033 IR Inten -- 15.9349 71.6225 7.3461 Raman Activ -- 1.1407 6.2555 0.6225 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 0.03 0.03 0.02 0.01 -0.02 -0.03 2 1 -0.37 -0.12 0.03 -0.12 -0.02 0.02 0.19 0.18 -0.02 3 1 -0.29 0.06 -0.04 0.38 -0.01 -0.04 -0.37 -0.07 0.20 4 6 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.06 0.00 0.39 0.00 -0.09 0.00 0.09 0.00 6 6 0.04 -0.03 -0.03 0.03 -0.03 0.02 -0.01 -0.02 0.03 7 1 0.29 0.06 0.04 0.38 0.01 -0.04 0.37 -0.07 -0.20 8 1 0.37 -0.12 -0.03 -0.12 0.02 0.02 -0.19 0.18 0.02 9 6 -0.04 -0.03 -0.03 0.03 0.03 -0.02 0.01 -0.02 0.03 10 1 -0.37 -0.12 -0.03 -0.12 -0.02 -0.02 0.19 0.18 0.02 11 1 -0.29 0.06 0.04 0.38 -0.01 0.04 -0.37 -0.07 -0.20 12 6 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.06 0.00 0.39 0.00 0.09 0.00 0.09 0.00 14 6 0.04 -0.03 0.03 0.03 -0.03 -0.02 -0.01 -0.02 -0.03 15 1 0.37 -0.12 0.03 -0.12 0.02 -0.02 -0.18 0.18 -0.02 16 1 0.29 0.06 -0.04 0.38 0.01 0.04 0.37 -0.07 0.20 13 14 15 A A A Frequencies -- 981.1555 1085.1667 1105.8700 Red. masses -- 1.2292 1.0425 1.8272 Frc consts -- 0.6972 0.7233 1.3166 IR Inten -- 0.0000 0.0000 2.6524 Raman Activ -- 0.7815 3.8249 7.1037 Depolar (P) -- 0.7500 0.7500 0.0496 Depolar (U) -- 0.8571 0.8571 0.0945 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 3 1 0.27 0.11 -0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 5 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 6 6 0.00 0.03 -0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 8 1 0.27 -0.20 -0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 9 6 0.00 -0.03 0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 0.18 0.20 0.23 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 13 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 14 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 16 17 18 A A A Frequencies -- 1119.2349 1131.1654 1160.6066 Red. masses -- 1.0767 1.9125 1.2593 Frc consts -- 0.7947 1.4418 0.9994 IR Inten -- 0.2042 26.5346 0.1535 Raman Activ -- 0.0001 0.1127 19.3534 Depolar (P) -- 0.7180 0.7500 0.3188 Depolar (U) -- 0.8358 0.8571 0.4835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 3 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 4 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 5 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 6 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 7 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 8 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 9 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 10 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 11 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 12 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 13 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 14 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 15 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 16 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5410 1188.2185 1198.0019 Red. masses -- 1.2214 1.2192 1.2364 Frc consts -- 0.9726 1.0142 1.0455 IR Inten -- 31.4568 0.0000 0.0000 Raman Activ -- 2.9721 5.4386 6.9393 Depolar (P) -- 0.7500 0.1519 0.7500 Depolar (U) -- 0.8571 0.2637 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 2 1 -0.09 -0.02 0.03 -0.38 -0.02 0.03 0.36 -0.02 0.00 3 1 0.35 -0.07 -0.02 0.03 -0.06 0.02 0.33 -0.05 -0.04 4 6 0.06 0.00 -0.04 0.03 0.00 -0.05 0.00 0.01 0.00 5 1 -0.46 0.00 0.05 -0.44 0.00 0.03 0.00 0.02 0.00 6 6 -0.03 0.02 0.03 0.02 0.04 0.02 0.07 0.01 0.00 7 1 0.35 0.07 -0.02 0.03 0.06 0.02 -0.33 -0.05 0.04 8 1 -0.09 0.02 0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 9 6 -0.03 -0.02 -0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 10 1 -0.09 -0.02 -0.03 0.38 0.02 0.03 -0.36 0.02 0.00 11 1 0.35 -0.07 0.02 -0.03 0.06 0.02 -0.33 0.05 -0.04 12 6 0.06 0.00 0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 13 1 -0.46 0.00 -0.05 0.44 0.00 0.03 0.00 -0.02 0.00 14 6 -0.03 0.02 -0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 15 1 -0.09 0.02 -0.03 0.38 -0.02 0.03 0.36 0.02 0.00 16 1 0.35 0.07 0.02 -0.03 -0.06 0.02 0.33 0.05 0.04 22 23 24 A A A Frequencies -- 1218.3389 1396.5857 1403.1333 Red. masses -- 1.2706 1.4489 2.0930 Frc consts -- 1.1112 1.6650 2.4278 IR Inten -- 20.3756 3.5342 2.1119 Raman Activ -- 3.2418 7.0369 2.6055 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 2 1 -0.45 0.06 0.01 0.23 -0.19 0.05 -0.06 0.41 -0.07 3 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 4 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 5 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 7 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 8 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 9 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 11 1 -0.13 -0.05 -0.10 0.11 -0.08 -0.06 0.15 -0.07 -0.04 12 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 13 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 14 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 15 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 25 26 27 A A A Frequencies -- 1417.6711 1423.6684 1583.0546 Red. masses -- 1.8762 1.3466 1.3350 Frc consts -- 2.2216 1.6081 1.9712 IR Inten -- 0.1063 0.0000 10.4250 Raman Activ -- 9.9389 8.9057 0.0178 Depolar (P) -- 0.0502 0.7500 0.7497 Depolar (U) -- 0.0956 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 3 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 4 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 5 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 6 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 9 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 10 1 0.20 -0.39 -0.06 -0.03 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 13 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 14 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 15 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7748 1671.4596 1687.0866 Red. masses -- 1.1982 1.2692 1.4382 Frc consts -- 1.8067 2.0891 2.4118 IR Inten -- 0.0000 0.5754 1.9247 Raman Activ -- 9.3483 3.5371 20.5681 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 -0.02 -0.03 0.00 2 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 0.05 0.13 0.01 3 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 0.06 -0.01 -0.07 4 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.01 0.09 0.01 5 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 -0.21 0.02 6 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 0.01 -0.09 -0.04 7 1 0.03 0.19 0.30 0.03 0.16 0.33 -0.05 0.15 0.40 8 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 -0.11 0.45 -0.08 9 6 0.00 0.01 0.03 -0.01 0.06 0.04 -0.01 -0.09 -0.04 10 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 0.11 0.45 -0.08 11 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 0.05 0.15 0.40 12 6 0.00 0.08 0.00 0.02 0.00 -0.03 -0.01 0.09 0.01 13 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 -0.21 0.02 14 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 0.02 -0.03 0.00 15 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 -0.05 0.13 0.01 16 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 -0.06 -0.01 -0.07 31 32 33 A A A Frequencies -- 1687.1894 1747.6767 3302.0450 Red. masses -- 1.2911 2.8562 1.0710 Frc consts -- 2.1655 5.1399 6.8803 IR Inten -- 6.5979 0.0000 0.4081 Raman Activ -- 13.3887 22.3664 20.6390 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.04 -0.02 0.12 -0.03 0.00 0.02 -0.01 2 1 0.10 0.44 0.08 -0.01 -0.30 -0.08 0.00 -0.01 0.19 3 1 0.01 0.17 -0.42 -0.01 0.00 0.20 -0.05 -0.22 -0.13 4 6 -0.02 0.04 -0.02 0.00 -0.22 0.00 -0.01 0.00 -0.04 5 1 0.00 -0.11 -0.03 0.00 0.38 0.00 0.09 0.00 0.53 6 6 0.01 0.02 0.02 0.02 0.12 0.03 0.00 -0.02 -0.01 7 1 -0.04 -0.11 -0.18 0.01 0.00 -0.20 -0.05 0.21 -0.13 8 1 0.02 -0.14 0.03 0.01 -0.30 0.08 0.00 0.01 0.18 9 6 -0.01 0.02 0.02 0.02 -0.12 -0.03 0.00 0.02 0.01 10 1 -0.02 -0.14 0.03 0.01 0.30 -0.08 0.00 -0.01 -0.18 11 1 0.04 -0.11 -0.18 0.01 0.00 0.20 -0.05 -0.21 0.13 12 6 0.02 0.04 -0.02 0.00 0.22 0.00 -0.01 0.00 0.04 13 1 0.00 -0.11 -0.03 0.00 -0.38 0.00 0.09 0.00 -0.54 14 6 0.00 -0.09 0.04 -0.02 -0.12 0.03 0.00 -0.02 0.01 15 1 -0.10 0.44 0.08 -0.01 0.30 0.08 0.00 0.01 -0.19 16 1 -0.01 0.17 -0.42 -0.01 0.00 -0.20 -0.05 0.22 0.13 34 35 36 A A A Frequencies -- 3302.9151 3307.3290 3309.0104 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8065 6.9705 6.9372 IR Inten -- 0.0003 27.4470 31.1004 Raman Activ -- 26.9599 77.6455 2.1602 Depolar (P) -- 0.7500 0.7008 0.7500 Depolar (U) -- 0.8571 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 1 0.00 -0.02 0.39 0.00 0.00 0.07 0.00 0.02 -0.35 3 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 4 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 5 1 0.00 0.00 -0.01 0.11 0.00 0.64 0.07 0.00 0.41 6 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 7 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 8 1 0.00 -0.02 -0.39 0.00 0.00 0.07 0.00 -0.02 -0.35 9 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 12 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 13 1 0.00 0.00 0.01 -0.11 0.00 0.64 0.07 0.00 -0.40 14 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5391 3324.6711 3379.8561 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8457 6.9318 7.5048 IR Inten -- 30.9240 1.1137 0.0001 Raman Activ -- 0.2739 361.8346 23.5151 Depolar (P) -- 0.7462 0.0785 0.7500 Depolar (U) -- 0.8547 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 2 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.03 0.31 3 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 0.19 4 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 6 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 7 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 9 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 14 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 15 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.9545 3396.8911 3403.7147 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5214 7.5734 7.6032 IR Inten -- 1.5758 12.5390 40.1037 Raman Activ -- 36.0537 92.0693 97.7459 Depolar (P) -- 0.7500 0.7500 0.6036 Depolar (U) -- 0.8571 0.8571 0.7528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 2 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 3 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 6 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 9 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 14 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 -- 397.96719 480.23680 758.33525 X 1.00000 -0.00004 -0.00001 Y 0.00004 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18036 0.11422 Rotational constants (GHZ): 4.53490 3.75802 2.37987 1 imaginary frequencies ignored. Zero-point vibrational energy 398741.1 (Joules/Mol) 95.30141 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.40 549.32 568.49 635.59 660.68 (Kelvin) 661.51 710.99 1235.01 1245.03 1254.61 1274.74 1411.66 1561.31 1591.10 1610.33 1627.49 1669.85 1672.64 1709.58 1723.66 1752.92 2009.37 2018.79 2039.71 2048.34 2277.66 2301.72 2404.85 2427.34 2427.49 2514.51 4750.90 4752.15 4758.50 4760.92 4773.19 4783.45 4862.85 4868.75 4887.36 4897.18 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123026 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479776 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.562 74.547 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.601 8.943 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258146D-56 -56.588135 -130.298996 Total V=0 0.185440D+14 13.268203 30.551166 Vib (Bot) 0.648096D-69 -69.188361 -159.312088 Vib (Bot) 1 0.130391D+01 0.115247 0.265365 Vib (Bot) 2 0.472970D+00 -0.325167 -0.748724 Vib (Bot) 3 0.452700D+00 -0.344189 -0.792525 Vib (Bot) 4 0.390774D+00 -0.408074 -0.939626 Vib (Bot) 5 0.370650D+00 -0.431036 -0.992497 Vib (Bot) 6 0.370011D+00 -0.431786 -0.994224 Vib (Bot) 7 0.334305D+00 -0.475858 -1.095702 Vib (V=0) 0.465561D+01 0.667977 1.538074 Vib (V=0) 1 0.189649D+01 0.277950 0.640003 Vib (V=0) 2 0.118826D+01 0.074911 0.172489 Vib (V=0) 3 0.117449D+01 0.069850 0.160835 Vib (V=0) 4 0.113459D+01 0.054839 0.126271 Vib (V=0) 5 0.112240D+01 0.050148 0.115469 Vib (V=0) 6 0.112202D+01 0.050000 0.115130 Vib (V=0) 7 0.110146D+01 0.041971 0.096641 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136279D+06 5.134428 11.822458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005089 -0.000002282 0.000019115 2 1 0.000004782 -0.000002018 0.000001790 3 1 -0.000011913 0.000004324 -0.000001540 4 6 0.000014340 0.000007503 -0.000024232 5 1 0.000008569 0.000000489 0.000005146 6 6 -0.000075881 0.000010547 0.000005391 7 1 0.000004238 -0.000004783 -0.000001343 8 1 0.000017585 -0.000006461 -0.000002892 9 6 0.000066390 -0.000000946 -0.000000744 10 1 -0.000005761 -0.000003843 -0.000003857 11 1 -0.000016571 -0.000005592 -0.000002659 12 6 0.000002541 0.000022552 -0.000007075 13 1 0.000000361 0.000000274 0.000005784 14 6 -0.000000057 -0.000021276 0.000005645 15 1 -0.000010273 0.000000515 -0.000001595 16 1 0.000006738 0.000000996 0.000003068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075881 RMS 0.000017000 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036666 RMS 0.000006621 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07800 0.00294 0.00917 0.01563 0.01653 Eigenvalues --- 0.01701 0.03078 0.03117 0.03761 0.03991 Eigenvalues --- 0.04921 0.04994 0.05483 0.05884 0.06443 Eigenvalues --- 0.06456 0.06620 0.06644 0.06911 0.07534 Eigenvalues --- 0.08516 0.08738 0.10149 0.13074 0.13196 Eigenvalues --- 0.14247 0.16299 0.22097 0.38567 0.38612 Eigenvalues --- 0.38964 0.39090 0.39277 0.39611 0.39769 Eigenvalues --- 0.39804 0.39883 0.40186 0.40266 0.48028 Eigenvalues --- 0.48512 0.57786 Eigenvectors required to have negative eigenvalues: R9 R4 R12 R6 R14 1 -0.55527 0.55522 0.14995 0.14995 -0.14990 R3 D33 D20 D41 D1 1 -0.14989 0.11748 -0.11746 0.11745 -0.11737 Angle between quadratic step and forces= 57.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020503 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.61040 0.00002 0.00000 0.00015 0.00015 2.61055 R4 4.04491 -0.00001 0.00000 -0.00093 -0.00093 4.04398 R5 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R6 2.61057 0.00000 0.00000 -0.00002 -0.00002 2.61055 R7 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R8 2.03001 0.00001 0.00000 0.00003 0.00003 2.03003 R9 4.04457 -0.00004 0.00000 -0.00059 -0.00059 4.04398 R10 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61056 0.00001 0.00000 -0.00001 -0.00001 2.61055 R13 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R14 2.61044 0.00001 0.00000 0.00011 0.00011 2.61055 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 A2 2.07443 0.00000 0.00000 -0.00004 -0.00004 2.07439 A3 1.59496 0.00000 0.00000 0.00016 0.00016 1.59512 A4 2.08819 0.00000 0.00000 -0.00009 -0.00009 2.08810 A5 1.76407 -0.00001 0.00000 -0.00001 -0.00001 1.76406 A6 1.80422 0.00000 0.00000 0.00020 0.00020 1.80442 A7 2.04993 0.00000 0.00000 -0.00004 -0.00004 2.04989 A8 2.12388 -0.00001 0.00000 -0.00009 -0.00009 2.12379 A9 2.04985 0.00001 0.00000 0.00005 0.00005 2.04989 A10 2.08812 0.00000 0.00000 -0.00002 -0.00002 2.08810 A11 2.07445 0.00000 0.00000 -0.00006 -0.00006 2.07439 A12 1.80430 0.00001 0.00000 0.00012 0.00012 1.80442 A13 2.00175 0.00000 0.00000 -0.00010 -0.00010 2.00165 A14 1.76400 0.00000 0.00000 0.00006 0.00006 1.76406 A15 1.59496 0.00001 0.00000 0.00017 0.00017 1.59512 A16 1.59505 0.00001 0.00000 0.00007 0.00007 1.59512 A17 1.76383 0.00001 0.00000 0.00023 0.00023 1.76406 A18 1.80438 0.00000 0.00000 0.00003 0.00003 1.80442 A19 2.00175 0.00000 0.00000 -0.00010 -0.00010 2.00165 A20 2.07444 0.00000 0.00000 -0.00006 -0.00006 2.07439 A21 2.08812 0.00000 0.00000 -0.00002 -0.00002 2.08810 A22 2.04981 0.00001 0.00000 0.00008 0.00008 2.04989 A23 2.12392 -0.00001 0.00000 -0.00013 -0.00013 2.12379 A24 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A25 1.80435 0.00000 0.00000 0.00006 0.00006 1.80442 A26 1.59471 0.00001 0.00000 0.00041 0.00041 1.59512 A27 1.76416 0.00000 0.00000 -0.00010 -0.00010 1.76406 A28 2.07449 0.00000 0.00000 -0.00010 -0.00010 2.07439 A29 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A30 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 D1 -2.91453 0.00000 0.00000 0.00050 0.00050 -2.91404 D2 0.60027 0.00000 0.00000 0.00072 0.00072 0.60100 D3 -0.30390 0.00001 0.00000 0.00011 0.00011 -0.30379 D4 -3.07228 0.00001 0.00000 0.00034 0.00034 -3.07194 D5 1.63781 0.00000 0.00000 0.00020 0.00020 1.63801 D6 -1.13057 0.00000 0.00000 0.00042 0.00042 -1.13015 D7 -2.09631 0.00000 0.00000 -0.00038 -0.00038 -2.09669 D8 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D9 2.01612 0.00000 0.00000 -0.00032 -0.00032 2.01580 D10 2.17107 0.00000 0.00000 -0.00037 -0.00037 2.17070 D11 -2.01545 0.00000 0.00000 -0.00035 -0.00035 -2.01580 D12 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D13 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D14 2.09701 0.00000 0.00000 -0.00032 -0.00032 2.09669 D15 -2.17041 0.00000 0.00000 -0.00029 -0.00029 -2.17070 D16 3.07200 0.00000 0.00000 -0.00006 -0.00006 3.07194 D17 -0.60053 -0.00001 0.00000 -0.00046 -0.00046 -0.60100 D18 1.13036 0.00000 0.00000 -0.00021 -0.00021 1.13015 D19 0.30360 0.00001 0.00000 0.00019 0.00019 0.30379 D20 2.91426 -0.00001 0.00000 -0.00022 -0.00022 2.91404 D21 -1.63804 0.00000 0.00000 0.00003 0.00003 -1.63801 D22 -2.09656 0.00000 0.00000 -0.00013 -0.00013 -2.09669 D23 2.17077 0.00000 0.00000 -0.00007 -0.00007 2.17070 D24 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D25 2.01598 0.00000 0.00000 -0.00018 -0.00018 2.01580 D26 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D27 -2.17048 0.00000 0.00000 -0.00022 -0.00022 -2.17070 D28 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D29 -2.01573 0.00000 0.00000 -0.00007 -0.00007 -2.01580 D30 2.09685 0.00000 0.00000 -0.00016 -0.00016 2.09669 D31 1.63806 -0.00001 0.00000 -0.00006 -0.00006 1.63801 D32 -1.13028 -0.00001 0.00000 0.00014 0.00014 -1.13015 D33 -2.91406 0.00000 0.00000 0.00003 0.00003 -2.91404 D34 0.60077 0.00000 0.00000 0.00022 0.00022 0.60100 D35 -0.30343 -0.00001 0.00000 -0.00036 -0.00036 -0.30379 D36 -3.07178 -0.00001 0.00000 -0.00016 -0.00016 -3.07194 D37 1.13002 0.00001 0.00000 0.00013 0.00013 1.13015 D38 -0.60063 0.00000 0.00000 -0.00037 -0.00037 -0.60100 D39 3.07191 0.00000 0.00000 0.00003 0.00003 3.07194 D40 -1.63831 0.00000 0.00000 0.00030 0.00030 -1.63801 D41 2.91423 -0.00001 0.00000 -0.00019 -0.00019 2.91403 D42 0.30358 -0.00001 0.00000 0.00021 0.00021 0.30379 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-3.722480D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3814 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1405 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0764 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3815 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0739 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.1403 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0739 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3814 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0764 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3814 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6888 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8561 -DE/DX = 0.0 ! ! A3 A(2,1,14) 91.3845 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.6445 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.0739 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.3739 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.4526 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.6891 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.4475 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.6403 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8571 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.3785 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.6921 -DE/DX = 0.0 ! ! A14 A(7,6,9) 101.0696 -DE/DX = 0.0 ! ! A15 A(8,6,9) 91.3842 -DE/DX = 0.0 ! ! A16 A(6,9,10) 91.3899 -DE/DX = 0.0 ! ! A17 A(6,9,11) 101.0602 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.3835 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.6918 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8568 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.6403 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.4457 -DE/DX = 0.0 ! ! A23 A(9,12,14) 121.6918 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.451 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.3819 -DE/DX = 0.0 ! ! A26 A(1,14,15) 91.3702 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.0789 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8595 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.6414 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6888 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -166.9905 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.3931 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -17.4123 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -176.0287 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 93.8395 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -64.7769 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -120.1095 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 0.0206 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 115.5153 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 124.3932 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -115.4767 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 0.018 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 0.0199 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 120.15 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -124.3553 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 176.0125 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -34.408 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 64.7648 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 17.3951 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 166.9746 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -93.8526 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -120.124 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 124.376 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 0.0093 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 115.5073 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 0.0073 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -124.3595 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 0.0071 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -115.4928 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 120.1404 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 93.8541 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -64.7605 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -166.9636 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 34.4218 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -17.3855 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -176.0001 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 64.7453 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -34.4136 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 176.0075 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -93.8682 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 166.9729 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 17.394 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RHF|3-21G|C6H10|LKB10|22-Oct-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.1857798956,0.9326207526,0.1052473845|H,0.158 0128572,-0.1390859529,0.1735564655|H,0.3834501285,1.4362588424,1.03293 61215|C,0.576216184,1.5148785374,-1.0850059328|H,0.8034498366,2.566901 9907,-1.0717253744|C,0.2723911239,0.9444210762,-2.3059418316|H,0.53574 58222,1.4572410368,-3.212024005|H,0.250207831,-0.1265468709,-2.3866489 66|C,-1.8641173578,1.0462833935,-2.3822087489|H,-1.9382203045,-0.02222 08409,-2.4646360004|H,-2.0122524262,1.5786210942,-3.3030739021|C,-2.19 8553222,1.6473528615,-1.1841814392|H,-2.3252157497,2.7162460081,-1.183 7578635|C,-1.9508861431,1.0349602912,0.0290231635|H,-2.0302163635,-0.0 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 12:24:03 2013.