Entering Link 1 = C:\G09W\l1.exe PID= 2672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 08-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Boat_TS\Boat_TS_HF_3_21G_opt_freq_QST3.chk ------------------------ # opt=qst3 freq hf/3-21g ------------------------ 1/5=1,18=20,27=203,38=1/1,3; 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=3/1; 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; ------------------------------------------------- Boat TS HF 3-21G optimisation frequency QST2 fail ------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -4.13101 1.30222 -0.46297 C -3.04821 0.71235 -0.00275 C -1.86591 1.43065 0.5998 C -0.77835 1.09203 -0.4553 C 0.39763 1.83139 0.13399 C 1.48901 1.25987 0.5971 H -4.93971 0.74455 -0.89559 H -2.95986 -0.35945 -0.05967 H 0.2969 2.90269 0.17831 H 1.62571 0.19428 0.57035 H 2.29269 1.83217 1.01984 H -4.25532 2.36894 -0.42381 H -1.59612 1.04691 1.57881 H -2.02703 2.49896 0.69704 H -0.60503 0.02458 -0.54026 H -1.05627 1.46069 -1.43782 -------------------------------------------- Boat TS HF 3-21G optimisation frequency QST3 -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.61994 1.20029 -1.33828 C 2.79593 1.93966 -0.74899 C 3.88731 1.36813 -0.28588 C -1.73272 1.41048 -1.34595 C -0.64991 0.82061 -0.88574 C 0.53239 1.53892 -0.28318 H 1.34202 1.56896 -2.32081 H 2.69519 3.01096 -0.70468 H -0.56157 -0.25118 -0.94266 H 0.37126 2.60723 -0.18594 H 0.80218 1.15518 0.69583 H 1.79326 0.13285 -1.42325 H 4.69099 1.94043 0.13686 H 4.02401 0.30255 -0.31264 H -1.85703 2.4772 -1.3068 H -2.54141 0.85282 -1.77857 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.50323 2.99406 0. C 0.82256 1.78761 0.5926 C 0.50398 0.58127 0. C -1.63783 0.58123 -0.00005 C -1.95648 1.78752 0.5926 C -1.63722 2.99401 0.00005 H 0.70894 3.91163 0.51871 H 1.00006 1.7876 1.65423 H -2.13398 1.78746 1.65423 H -1.66326 3.06845 -1.07129 H -1.84295 3.91155 0.51882 H 0.52922 3.06843 -1.07135 H 0.70919 -0.33628 0.51893 H 0.52937 0.50668 -1.07131 H -1.66318 0.5067 -1.07137 H -1.84301 -0.33637 0.51881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.1404 5.7193 1.5526 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0742 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.3813 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.1418 1.5526 5.7193 estimate D2E/DX2 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.3813 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0742 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.3815 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0742 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3626 28.7689 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6479 121.8655 112.7417 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8588 121.8234 112.8451 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.0438 144.2126 111.2015 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.3883 96.5612 112.3188 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.7026 116.3109 107.7095 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6901 124.8135 124.813 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.464 119.6733 115.5056 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4634 115.5054 119.6735 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3364 100.0 27.9605 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6573 112.7415 121.8656 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8859 112.8447 121.8234 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.0156 111.2023 143.5906 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.3528 112.318 97.3381 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.712 107.7101 116.3109 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3361 100.0 28.7689 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.3535 112.3188 96.5612 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.0149 111.2015 144.2126 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8854 112.8451 121.8234 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6579 112.7417 121.8655 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.7121 107.7095 116.3109 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6901 124.813 124.8135 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4633 115.5056 119.6733 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.464 119.6735 115.5054 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.363 27.9605 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.3876 97.3381 112.318 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.0446 143.5906 111.2023 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8592 121.8234 112.8447 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6473 121.8656 112.7415 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.7025 116.3109 107.7101 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.833 30.635 114.6557 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.872 -148.2966 -64.3171 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.041 179.1128 -127.1741 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 17.3361 0.1812 53.8532 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.3358 -1.0571 -4.8643 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.9593 -179.9887 176.163 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0033 179.2139 179.01 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.1351 26.1736 59.1074 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.3564 -131.8811 -61.6863 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.3631 129.8097 59.7064 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.5051 -23.2306 -60.1963 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.0035 178.7146 179.01 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.1282 -27.4865 -61.0866 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.0036 179.4732 179.0108 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.5122 21.4185 58.2171 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.8165 -114.6538 -30.8957 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -175.9755 127.1751 -179.1137 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 34.3033 4.865 1.0558 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 93.8885 64.3177 148.0372 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -17.2705 -53.8535 -0.1808 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -166.9916 -176.1635 179.9887 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.0033 179.01 179.2139 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.1415 -61.0866 -27.4865 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -124.3514 59.7064 129.8097 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 124.3447 -61.6863 -131.8811 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -115.5106 58.2171 21.4185 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.0034 179.01 178.7146 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.1483 59.1074 26.1736 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.0036 179.0108 179.4732 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 115.5035 -60.1963 -23.2306 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.8195 114.6557 30.635 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -93.8855 -64.3171 -148.2966 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -34.3008 -4.8643 -1.0571 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 166.9942 176.163 -179.9887 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 175.9777 -127.1741 179.1128 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 17.2727 53.8532 0.1812 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.8299 -30.8957 -114.6538 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 34.3384 1.0558 4.865 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -176.0389 -179.1137 127.1751 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 93.875 148.0372 64.3177 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -166.9567 179.9887 -176.1635 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -17.334 -0.1808 -53.8535 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 0.503226 2.994055 0.000000 2 6 0 0.822558 1.787609 0.592602 3 6 0 0.503980 0.581274 0.000001 4 6 0 -1.637833 0.581231 -0.000052 5 6 0 -1.956479 1.787521 0.592602 6 6 0 -1.637215 2.994013 0.000053 7 1 0 0.708942 3.911630 0.518705 8 1 0 1.000057 1.787603 1.654234 9 1 0 -2.133979 1.787458 1.654234 10 1 0 -1.663257 3.068454 -1.071292 11 1 0 -1.842955 3.911546 0.518823 12 1 0 0.529225 3.068430 -1.071352 13 1 0 0.709186 -0.336283 0.518928 14 1 0 0.529368 0.506677 -1.071312 15 1 0 -1.663179 0.506701 -1.071371 16 1 0 -1.843014 -0.336367 0.518811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381544 0.000000 3 C 2.412782 1.381272 0.000000 4 C 3.225810 2.803588 2.141812 0.000000 5 C 2.803043 2.779036 2.803580 1.381271 0.000000 6 C 2.140441 2.803035 3.225837 2.412782 1.381545 7 H 1.073926 2.128341 3.376734 4.107068 3.409071 8 H 2.106860 1.076368 2.106611 3.339230 3.141364 9 H 3.338744 3.141364 3.339190 2.106609 1.076368 10 H 2.418026 3.253980 3.468523 2.708225 2.120216 11 H 2.572067 3.409033 4.107066 3.376729 2.128336 12 H 1.074245 2.120210 2.708206 3.468426 3.253950 13 H 3.376812 2.128191 1.073920 2.572871 3.409067 14 H 2.708402 2.120226 1.074208 2.418660 3.254014 15 H 3.468151 3.253985 2.418672 1.074208 2.120220 16 H 4.106789 3.409104 2.572860 1.073920 2.128196 6 7 8 9 10 6 C 0.000000 7 H 2.572056 0.000000 8 H 3.338704 2.426038 0.000000 9 H 2.106861 3.726087 3.134036 0.000000 10 H 1.074244 2.977644 4.020238 3.048118 0.000000 11 H 1.073926 2.551896 3.725991 2.426026 1.808746 12 H 2.418038 1.808747 3.048117 4.020244 2.192482 13 H 4.106787 4.247913 2.425782 3.725960 4.444043 14 H 3.468248 3.762194 3.048101 4.020251 3.371988 15 H 2.708384 4.443966 4.020256 3.048100 2.561753 16 H 3.376817 4.955598 3.726056 2.425794 3.762120 11 12 13 14 15 11 H 0.000000 12 H 2.977707 0.000000 13 H 4.955550 3.762107 0.000000 14 H 4.444050 2.561752 1.808807 0.000000 15 H 3.762181 3.371808 2.977883 2.192547 0.000000 16 H 4.247913 4.443959 2.552200 2.977821 1.808807 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 -1.070186 1.206445 0.178471 2 6 0 -1.389518 -0.000001 -0.414132 3 6 0 -1.070940 -1.206337 0.178469 4 6 0 1.070872 -1.206379 0.178522 5 6 0 1.389518 -0.000089 -0.414131 6 6 0 1.070254 1.206403 0.178418 7 1 0 -1.275902 2.124020 -0.340235 8 1 0 -1.567018 -0.000007 -1.475763 9 1 0 1.567018 -0.000152 -1.475763 10 1 0 1.096296 1.280844 1.249763 11 1 0 1.275994 2.123936 -0.340352 12 1 0 -1.096185 1.280820 1.249822 13 1 0 -1.276146 -2.123893 -0.340457 14 1 0 -1.096329 -1.280933 1.249783 15 1 0 1.096218 -1.280909 1.249842 16 1 0 1.276054 -2.123977 -0.340340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345342 3.7573931 2.3797372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8156000234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802182 A.U. after 12 cycles Convg = 0.6779D-08 -V/T = 2.0017 ********************************************************************** 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 -- -11.16952 -11.16895 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09232 -1.03910 -0.94459 -0.87853 Alpha occ. eigenvalues -- -0.77580 -0.72508 -0.66472 -0.62743 -0.61204 Alpha occ. eigenvalues -- -0.56356 -0.54065 -0.52286 -0.50449 -0.48514 Alpha occ. eigenvalues -- -0.47670 -0.31317 -0.29223 Alpha virt. eigenvalues -- 0.14585 0.17036 0.26436 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34063 0.35700 0.37641 0.38681 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48119 0.53568 Alpha virt. eigenvalues -- 0.59312 0.63303 0.84104 0.87168 0.96821 Alpha virt. eigenvalues -- 0.96904 0.98624 1.00475 1.01010 1.07029 Alpha virt. eigenvalues -- 1.08299 1.09451 1.12952 1.16195 1.18636 Alpha virt. eigenvalues -- 1.25703 1.25815 1.31746 1.32590 1.32658 Alpha virt. eigenvalues -- 1.36846 1.37297 1.37390 1.40835 1.41331 Alpha virt. eigenvalues -- 1.43865 1.46736 1.47409 1.61217 1.78590 Alpha virt. eigenvalues -- 1.84904 1.86597 1.97366 2.11112 2.63472 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341859 0.438883 -0.105785 -0.019997 -0.032979 0.081642 2 C 0.438883 5.282015 0.439646 -0.032889 -0.086073 -0.032979 3 C -0.105785 0.439646 5.341678 0.080682 -0.032889 -0.019996 4 C -0.019997 -0.032889 0.080682 5.341676 0.439646 -0.105785 5 C -0.032979 -0.086073 -0.032889 0.439646 5.282015 0.438883 6 C 0.081642 -0.032979 -0.019996 -0.105785 0.438883 5.341861 7 H 0.392452 -0.044226 0.003244 0.000120 0.000418 -0.009507 8 H -0.043406 0.407749 -0.043416 0.000472 -0.000294 0.000473 9 H 0.000473 -0.000294 0.000472 -0.043417 0.407749 -0.043406 10 H -0.016263 -0.000072 0.000332 0.000918 -0.054299 0.395204 11 H -0.009506 0.000418 0.000120 0.003244 -0.044227 0.392452 12 H 0.395204 -0.054300 0.000918 0.000332 -0.000072 -0.016263 13 H 0.003242 -0.044249 0.392474 -0.009441 0.000416 0.000120 14 H 0.000915 -0.054293 0.395244 -0.016195 -0.000078 0.000331 15 H 0.000331 -0.000078 -0.016195 0.395245 -0.054294 0.000915 16 H 0.000120 0.000416 -0.009442 0.392474 -0.044248 0.003242 7 8 9 10 11 12 1 C 0.392452 -0.043406 0.000473 -0.016263 -0.009506 0.395204 2 C -0.044226 0.407749 -0.000294 -0.000072 0.000418 -0.054300 3 C 0.003244 -0.043416 0.000472 0.000332 0.000120 0.000918 4 C 0.000120 0.000472 -0.043417 0.000918 0.003244 0.000332 5 C 0.000418 -0.000294 0.407749 -0.054299 -0.044227 -0.000072 6 C -0.009507 0.000473 -0.043406 0.395204 0.392452 -0.016263 7 H 0.468316 -0.002361 -0.000007 0.000226 -0.000080 -0.023459 8 H -0.002361 0.469568 0.000042 -0.000006 -0.000007 0.002369 9 H -0.000007 0.000042 0.469568 0.002369 -0.002361 -0.000006 10 H 0.000226 -0.000006 0.002369 0.477355 -0.023459 -0.001567 11 H -0.000080 -0.000007 -0.002361 -0.023459 0.468318 0.000226 12 H -0.023459 0.002369 -0.000006 -0.001567 0.000226 0.477357 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000028 0.002369 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003242 0.000915 0.000331 0.000120 2 C -0.044249 -0.054293 -0.000078 0.000416 3 C 0.392474 0.395244 -0.016195 -0.009442 4 C -0.009441 -0.016195 0.395245 0.392474 5 C 0.000416 -0.000078 -0.054294 -0.044248 6 C 0.000120 0.000331 0.000915 0.003242 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001743 -0.000028 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001743 -0.000069 -0.000004 13 H 0.468273 -0.023466 0.000224 -0.000079 14 H -0.023466 0.477279 -0.001563 0.000223 15 H 0.000224 -0.001563 0.477281 -0.023466 16 H -0.000079 0.000223 -0.023466 0.468271 Mulliken atomic charges: 1 1 C -0.427185 2 C -0.219675 3 C -0.427086 4 C -0.427085 5 C -0.219675 6 C -0.427187 7 H 0.214957 8 H 0.208824 9 H 0.208824 10 H 0.217620 11 H 0.214955 12 H 0.217618 13 H 0.214948 14 H 0.217599 15 H 0.217598 16 H 0.214950 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005390 2 C -0.010851 3 C 0.005461 4 C 0.005462 5 C -0.010851 6 C 0.005389 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.1578 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8259 YY= -35.7141 ZZ= -36.1388 XY= 0.0002 XZ= 0.0000 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9330 YY= 3.1788 ZZ= 2.7541 XY= 0.0002 XZ= 0.0000 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0085 ZZZ= 1.4122 XYY= 0.0000 XXY= 0.0070 XXZ= -2.2519 XZZ= 0.0000 YZZ= -0.0026 YYZ= -1.4233 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3102 YYYY= -307.7560 ZZZZ= -89.1498 XXXY= 0.0013 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= -0.0024 ZZZX= 0.0000 ZZZY= -0.0025 XXYY= -116.5142 XXZZ= -76.0119 YYZZ= -68.2300 XXYZ= -0.0010 YYXZ= 0.0000 ZZXY= 0.0005 N-N= 2.288156000234D+02 E-N=-9.959765904654D+02 KE= 2.312129025506D+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 -0.000307315 0.000016345 0.000041837 2 6 0.000185806 -0.000130266 -0.000137593 3 6 0.000024765 0.000092569 0.000133486 4 6 -0.000024934 0.000092535 0.000133398 5 6 -0.000185806 -0.000129873 -0.000137578 6 6 0.000307473 0.000016355 0.000041900 7 1 0.000045665 -0.000006418 -0.000017157 8 1 -0.000048294 0.000004095 -0.000004576 9 1 0.000048299 0.000004057 -0.000004581 10 1 -0.000052043 0.000007676 0.000008577 11 1 -0.000045832 -0.000006153 -0.000017675 12 1 0.000052214 0.000008255 0.000008596 13 1 0.000045283 0.000006503 -0.000020681 14 1 0.000009678 0.000009056 -0.000003902 15 1 -0.000009846 0.000008486 -0.000003872 16 1 -0.000045114 0.000006777 -0.000020178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307473 RMS 0.000092246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132262 RMS 0.000033449 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 --- 0.00676 0.01679 0.02413 0.02457 0.03766 Eigenvalues --- 0.04412 0.04816 0.05554 0.05670 0.06400 Eigenvalues --- 0.06653 0.06678 0.06864 0.06900 0.07409 Eigenvalues --- 0.07508 0.07991 0.08162 0.08281 0.08317 Eigenvalues --- 0.08816 0.09869 0.11736 0.14995 0.15014 Eigenvalues --- 0.15906 0.19303 0.22146 0.36437 0.36437 Eigenvalues --- 0.36699 0.36699 0.36703 0.36703 0.36738 Eigenvalues --- 0.36738 0.36739 0.36739 0.43673 0.46395 Eigenvalues --- 0.48267 0.488471000.000001000.000001000.00000 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: D14 D29 D11 D15 D26 1 0.22186 0.22181 0.21800 0.21797 0.21795 D30 D12 D27 D8 D13 1 0.21792 0.21412 0.21406 0.21228 0.21226 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01359 0.01359 0.00017 0.07508 2 R2 -0.60784 -0.60784 0.00001 0.01679 3 R3 0.00174 0.00174 -0.00002 0.02413 4 R4 0.00144 0.00144 0.00000 0.02457 5 R5 -0.03557 -0.03557 0.00006 0.03766 6 R6 0.00000 0.00000 0.00000 0.04412 7 R7 0.60800 0.60800 0.00002 0.04816 8 R8 -0.00174 -0.00174 0.00000 0.05554 9 R9 -0.00144 -0.00144 0.00005 0.05670 10 R10 -0.01358 -0.01358 0.00000 0.06400 11 R11 -0.00144 -0.00144 0.00001 0.06653 12 R12 -0.00174 -0.00174 0.00000 0.06678 13 R13 0.03556 0.03556 0.00000 0.06864 14 R14 0.00000 0.00000 0.00000 0.06900 15 R15 0.00144 0.00144 0.00000 0.07409 16 R16 0.00174 0.00174 0.00000 0.00676 17 A1 0.10473 0.10473 -0.00001 0.07991 18 A2 0.01358 0.01358 0.00002 0.08162 19 A3 0.05946 0.05946 0.00003 0.08281 20 A4 -0.04469 -0.04469 0.00000 0.08317 21 A5 -0.01290 -0.01290 0.00000 0.08816 22 A6 -0.10251 -0.10251 -0.00001 0.09869 23 A7 0.04341 0.04341 -0.00003 0.11736 24 A8 -0.01581 -0.01581 0.00000 0.14995 25 A9 -0.02893 -0.02893 0.00000 0.15014 26 A10 -0.13021 -0.13021 -0.00001 0.15906 27 A11 0.03417 0.03417 0.00000 0.19303 28 A12 -0.02060 -0.02060 0.00001 0.22146 29 A13 0.05982 0.05982 -0.00001 0.36437 30 A14 -0.00336 -0.00336 -0.00001 0.36437 31 A15 0.02588 0.02588 0.00000 0.36699 32 A16 -0.10466 -0.10466 0.00000 0.36699 33 A17 0.01284 0.01284 0.00000 0.36703 34 A18 0.04465 0.04465 0.00000 0.36703 35 A19 -0.05953 -0.05953 0.00000 0.36738 36 A20 -0.01354 -0.01354 0.00000 0.36738 37 A21 0.10247 0.10247 -0.00001 0.36739 38 A22 -0.04345 -0.04345 0.00000 0.36739 39 A23 0.01584 0.01584 0.00000 0.43673 40 A24 0.02895 0.02895 0.00000 0.46395 41 A25 0.13017 0.13017 0.00007 0.48267 42 A26 0.00341 0.00341 -0.00006 0.48847 43 A27 -0.05982 -0.05982 0.000001000.00000 44 A28 0.02049 0.02049 0.000001000.00000 45 A29 -0.03414 -0.03414 0.000001000.00000 46 A30 -0.02592 -0.02592 0.000001000.00000 47 D1 0.04120 0.04120 0.000001000.00000 48 D2 0.05191 0.05191 0.000001000.00000 49 D3 0.06561 0.06561 0.000001000.00000 50 D4 0.07632 0.07632 0.000001000.00000 51 D5 -0.02554 -0.02554 0.000001000.00000 52 D6 -0.01483 -0.01483 0.000001000.00000 53 D7 0.04663 0.04663 0.000001000.00000 54 D8 0.00272 0.00272 0.000001000.00000 55 D9 0.03571 0.03571 0.000001000.00000 56 D10 0.00871 0.00871 0.000001000.00000 57 D11 -0.03520 -0.03520 0.000001000.00000 58 D12 -0.00220 -0.00220 0.000001000.00000 59 D13 0.12218 0.12218 0.000001000.00000 60 D14 0.07827 0.07827 0.000001000.00000 61 D15 0.11127 0.11127 0.000001000.00000 62 D16 0.07735 0.07735 0.000001000.00000 63 D17 0.07811 0.07811 0.000001000.00000 64 D18 -0.01113 -0.01113 0.000001000.00000 65 D19 0.06930 0.06930 0.000001000.00000 66 D20 0.07006 0.07006 0.000001000.00000 67 D21 -0.01918 -0.01918 0.000001000.00000 68 D22 -0.04654 -0.04654 0.000001000.00000 69 D23 -0.12208 -0.12208 0.000001000.00000 70 D24 -0.00875 -0.00875 0.000001000.00000 71 D25 -0.03555 -0.03555 0.000001000.00000 72 D26 -0.11109 -0.11109 0.000001000.00000 73 D27 0.00224 0.00224 0.000001000.00000 74 D28 -0.00265 -0.00265 0.000001000.00000 75 D29 -0.07819 -0.07819 0.000001000.00000 76 D30 0.03514 0.03514 0.000001000.00000 77 D31 -0.04122 -0.04122 0.000001000.00000 78 D32 -0.05195 -0.05195 0.000001000.00000 79 D33 0.02555 0.02555 0.000001000.00000 80 D34 0.01482 0.01482 0.000001000.00000 81 D35 -0.06558 -0.06558 0.000001000.00000 82 D36 -0.07630 -0.07630 0.000001000.00000 83 D37 -0.07739 -0.07739 0.000001000.00000 84 D38 0.01107 0.01107 0.000001000.00000 85 D39 -0.07814 -0.07814 0.000001000.00000 86 D40 -0.06932 -0.06932 0.000001000.00000 87 D41 0.01914 0.01914 0.000001000.00000 88 D42 -0.07007 -0.07007 0.000001000.00000 RFO step: Lambda0=7.508374214D-02 Lambda=-2.07666416D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.04254330 RMS(Int)= 0.00059792 Iteration 2 RMS(Cart)= 0.00096776 RMS(Int)= 0.00018016 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00018016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.00002 0.00000 -0.00442 -0.00432 2.60642 R2 4.04485 -0.00011 0.00000 0.19781 0.19779 4.24264 R3 2.02943 -0.00001 0.00000 -0.00057 -0.00057 2.02886 R4 2.03003 -0.00001 0.00000 -0.00047 -0.00047 2.02956 R5 2.61023 -0.00013 0.00000 0.01158 0.01147 2.62169 R6 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R7 4.04744 0.00012 0.00000 -0.19786 -0.19784 3.84960 R8 2.02942 -0.00001 0.00000 0.00057 0.00057 2.02998 R9 2.02996 0.00000 0.00000 0.00047 0.00047 2.03043 R10 2.61022 -0.00013 0.00000 0.00442 0.00454 2.61476 R11 2.02996 0.00000 0.00000 0.00047 0.00047 2.03043 R12 2.02941 -0.00001 0.00000 0.00057 0.00057 2.02998 R13 2.61074 0.00002 0.00000 -0.01157 -0.01168 2.59906 R14 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R15 2.03003 -0.00001 0.00000 -0.00047 -0.00047 2.02956 R16 2.02943 -0.00001 0.00000 -0.00057 -0.00057 2.02886 A1 1.80402 0.00003 0.00000 -0.03408 -0.03411 1.76990 A2 2.08825 -0.00002 0.00000 -0.00442 -0.00447 2.08377 A3 2.07448 -0.00001 0.00000 -0.01935 -0.01946 2.05502 A4 1.76355 0.00002 0.00000 0.01454 0.01438 1.77792 A5 1.59503 0.00001 0.00000 0.00420 0.00351 1.59854 A6 2.00194 -0.00001 0.00000 0.03336 0.03331 2.03525 A7 2.12389 0.00001 0.00000 -0.01413 -0.01406 2.10983 A8 2.05013 -0.00001 0.00000 0.00514 0.00519 2.05532 A9 2.05012 -0.00001 0.00000 0.00942 0.00933 2.05945 A10 1.80356 0.00000 0.00000 0.04237 0.04227 1.84583 A11 2.08841 0.00000 0.00000 -0.01112 -0.01089 2.07752 A12 2.07495 -0.00001 0.00000 0.00670 0.00620 2.08115 A13 1.76305 0.00004 0.00000 -0.01947 -0.01948 1.74357 A14 1.59441 -0.00001 0.00000 0.00109 0.00091 1.59532 A15 2.00210 0.00000 0.00000 -0.00842 -0.00851 1.99359 A16 1.80356 0.00000 0.00000 0.03406 0.03403 1.83758 A17 1.59442 -0.00001 0.00000 -0.00418 -0.00485 1.58957 A18 1.76304 0.00004 0.00000 -0.01453 -0.01471 1.74833 A19 2.07494 -0.00001 0.00000 0.01937 0.01927 2.09421 A20 2.08842 0.00000 0.00000 0.00441 0.00435 2.09277 A21 2.00210 0.00000 0.00000 -0.03335 -0.03340 1.96871 A22 2.12389 0.00001 0.00000 0.01414 0.01421 2.13810 A23 2.05012 -0.00001 0.00000 -0.00516 -0.00513 2.04499 A24 2.05013 -0.00001 0.00000 -0.00942 -0.00950 2.04064 A25 1.80402 0.00003 0.00000 -0.04236 -0.04248 1.76154 A26 1.59501 0.00001 0.00000 -0.00111 -0.00129 1.59372 A27 1.76356 0.00002 0.00000 0.01947 0.01947 1.78303 A28 2.07449 -0.00001 0.00000 -0.00667 -0.00716 2.06732 A29 2.08824 -0.00002 0.00000 0.01111 0.01133 2.09957 A30 2.00194 -0.00001 0.00000 0.00844 0.00834 2.01028 D1 1.13155 -0.00003 0.00000 -0.01341 -0.01345 1.11810 D2 -1.63837 0.00001 0.00000 -0.01689 -0.01695 -1.65533 D3 3.07250 0.00001 0.00000 -0.02135 -0.02128 3.05122 D4 0.30257 0.00005 0.00000 -0.02484 -0.02478 0.27779 D5 -0.59927 -0.00006 0.00000 0.00831 0.00802 -0.59125 D6 2.91399 -0.00002 0.00000 0.00483 0.00452 2.91851 D7 -0.00006 0.00000 0.00000 -0.01517 -0.01524 -0.01529 D8 -2.09675 0.00000 0.00000 -0.00089 -0.00112 -2.09787 D9 2.17043 0.00000 0.00000 -0.01162 -0.01183 2.15859 D10 -2.17055 0.00000 0.00000 -0.00283 -0.00271 -2.17326 D11 2.01594 0.00000 0.00000 0.01145 0.01141 2.02735 D12 -0.00006 0.00000 0.00000 0.00072 0.00069 0.00063 D13 2.09663 0.00000 0.00000 -0.03976 -0.03969 2.05694 D14 -0.00006 0.00000 0.00000 -0.02547 -0.02557 -0.02564 D15 -2.01607 0.00000 0.00000 -0.03621 -0.03629 -2.05236 D16 -1.13126 0.00005 0.00000 -0.02517 -0.02551 -1.15677 D17 -3.07135 0.00000 0.00000 -0.02542 -0.02548 -3.09684 D18 0.59871 0.00003 0.00000 0.00362 0.00360 0.60231 D19 1.63866 0.00001 0.00000 -0.02255 -0.02285 1.61581 D20 -0.30143 -0.00004 0.00000 -0.02280 -0.02283 -0.32426 D21 -2.91455 -0.00001 0.00000 0.00624 0.00626 -2.90829 D22 -0.00006 0.00000 0.00000 0.01515 0.01508 0.01502 D23 2.09686 -0.00001 0.00000 0.03973 0.03978 2.13665 D24 -2.17034 -0.00001 0.00000 0.00285 0.00298 -2.16737 D25 2.17022 0.00001 0.00000 0.01157 0.01135 2.18158 D26 -2.01604 0.00000 0.00000 0.03615 0.03605 -1.97998 D27 -0.00006 0.00000 0.00000 -0.00073 -0.00075 -0.00081 D28 -2.09698 0.00001 0.00000 0.00086 0.00063 -2.09636 D29 -0.00006 0.00000 0.00000 0.02544 0.02533 0.02527 D30 2.01592 0.00000 0.00000 -0.01144 -0.01148 2.00444 D31 1.13131 -0.00005 0.00000 0.01342 0.01341 1.14473 D32 -1.63861 -0.00001 0.00000 0.01691 0.01688 -1.62173 D33 -0.59866 -0.00003 0.00000 -0.00831 -0.00859 -0.60725 D34 2.91460 0.00001 0.00000 -0.00482 -0.00512 2.90948 D35 3.07139 0.00000 0.00000 0.02134 0.02143 3.09282 D36 0.30146 0.00004 0.00000 0.02483 0.02489 0.32636 D37 -1.13149 0.00003 0.00000 0.02518 0.02487 -1.10663 D38 0.59932 0.00006 0.00000 -0.00360 -0.00360 0.59572 D39 -3.07246 -0.00001 0.00000 0.02543 0.02538 -3.04707 D40 1.63843 -0.00001 0.00000 0.02256 0.02227 1.66070 D41 -2.91394 0.00002 0.00000 -0.00623 -0.00619 -2.92013 D42 -0.30253 -0.00005 0.00000 0.02280 0.02279 -0.27974 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.134417 0.001800 NO RMS Displacement 0.042558 0.001200 NO Predicted change in Energy= 4.029689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553756 2.998524 -0.002142 2 6 0 0.824123 1.787349 0.599783 3 6 0 0.449988 0.594208 -0.001173 4 6 0 -1.587120 0.588293 0.001613 5 6 0 -1.954589 1.787752 0.585402 6 6 0 -1.691338 3.005020 0.001807 7 1 0 0.778102 3.908722 0.521194 8 1 0 1.003976 1.783970 1.661013 9 1 0 -2.129730 1.784181 1.647419 10 1 0 -1.717641 3.075129 -1.069576 11 1 0 -1.913938 3.915852 0.524785 12 1 0 0.581782 3.040984 -1.074932 13 1 0 0.638055 -0.329975 0.513089 14 1 0 0.475094 0.515633 -1.072459 15 1 0 -1.608445 0.482529 -1.067413 16 1 0 -1.773442 -0.336617 0.515204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379259 0.000000 3 C 2.406554 1.387340 0.000000 4 C 3.223752 2.758557 2.037119 0.000000 5 C 2.846572 2.778749 2.747837 1.383671 0.000000 6 C 2.245107 2.857943 3.224484 2.418973 1.375364 7 H 1.073626 2.123326 3.371428 4.109683 3.459804 8 H 2.108062 1.076368 2.117853 3.301066 3.148026 9 H 3.375911 3.134135 3.284637 2.105529 1.076368 10 H 2.510881 3.302377 3.463389 2.710874 2.110079 11 H 2.684894 3.468880 4.110729 3.384253 2.129351 12 H 1.073996 2.105944 2.675264 3.446561 3.280317 13 H 3.369195 2.127252 1.074221 2.460941 3.348403 14 H 2.704905 2.129666 1.074456 2.326292 3.204707 15 H 3.484271 3.224823 2.320880 1.074457 2.134296 16 H 4.099593 3.356446 2.465101 1.074220 2.133233 6 7 8 9 10 6 C 0.000000 7 H 2.680406 0.000000 8 H 3.392440 2.421730 0.000000 9 H 2.095394 3.773267 3.133736 0.000000 10 H 1.073996 3.074762 4.065760 3.036186 0.000000 11 H 1.073626 2.692053 3.788161 2.418862 1.813101 12 H 2.515499 1.827329 3.040350 4.042654 2.299683 13 H 4.099960 4.241018 2.433186 3.662922 4.432704 14 H 3.470521 3.760930 3.059455 3.973922 3.370328 15 H 2.740996 4.467446 3.995348 3.055544 2.594899 16 H 3.381842 4.953112 3.677475 2.430357 3.762267 11 12 13 14 15 11 H 0.000000 12 H 3.090811 0.000000 13 H 4.953772 3.726706 0.000000 14 H 4.451983 2.527604 1.804320 0.000000 15 H 3.796857 3.367914 2.864421 2.083807 0.000000 16 H 4.254800 4.414046 2.411507 2.881478 1.789665 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 -1.116664 1.210714 0.183549 2 6 0 -1.392309 0.000788 -0.418492 3 6 0 -1.020967 -1.193935 0.181052 4 6 0 1.016101 -1.206682 0.174145 5 6 0 1.386412 -0.008138 -0.409727 6 6 0 1.128426 1.209682 0.175067 7 1 0 -1.339012 2.121950 -0.338833 8 1 0 -1.574315 -0.001399 -1.479359 9 1 0 1.559396 -0.011706 -1.472098 10 1 0 1.157127 1.279107 1.246432 11 1 0 1.353025 2.120053 -0.347861 12 1 0 -1.142382 1.252672 1.256417 13 1 0 -1.213172 -2.117197 -0.333336 14 1 0 -1.044172 -1.273021 1.252342 15 1 0 1.039229 -1.313110 1.243067 16 1 0 1.198281 -2.131926 -0.340329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5412088 3.7534791 2.3799423 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9116584349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603608424 A.U. after 12 cycles Convg = 0.5722D-08 -V/T = 2.0016 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 0.018340923 -0.016529583 0.008089716 2 6 -0.001015901 0.025496566 -0.003244013 3 6 -0.017175613 -0.014092190 -0.001941013 4 6 0.019711186 -0.016500269 -0.007819129 5 6 -0.002635103 0.025385696 0.003936787 6 6 -0.015988603 -0.013679040 0.001584683 7 1 -0.002449353 0.001291747 -0.001799564 8 1 -0.000264338 -0.000701597 -0.000309689 9 1 -0.000204944 -0.000757496 0.000340440 10 1 0.005367452 0.001500306 -0.000474184 11 1 0.002222500 -0.000208595 0.000704080 12 1 -0.005469340 0.003476463 0.000082590 13 1 0.003391280 -0.000251271 -0.000867329 14 1 0.006631746 0.001192807 0.000379635 15 1 -0.006899866 0.003163274 -0.000373008 16 1 -0.003562028 0.001213180 0.001709997 ------------------------------------------------------------------- Cartesian Forces: Max 0.025496566 RMS 0.009004494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014977840 RMS 0.003514506 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 --- -0.01428 0.00674 0.01621 0.02413 0.02456 Eigenvalues --- 0.03752 0.04237 0.04565 0.05484 0.05573 Eigenvalues --- 0.06088 0.06570 0.06682 0.06756 0.06949 Eigenvalues --- 0.07277 0.07935 0.08141 0.08196 0.08594 Eigenvalues --- 0.08931 0.09845 0.11747 0.14982 0.15024 Eigenvalues --- 0.15726 0.19297 0.22109 0.36435 0.36437 Eigenvalues --- 0.36698 0.36699 0.36703 0.36703 0.36733 Eigenvalues --- 0.36738 0.36739 0.36739 0.43663 0.44559 Eigenvalues --- 0.46395 0.488361000.000001000.000001000.00000 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: R2 R7 A10 A25 D23 1 0.60759 -0.60199 0.14047 -0.13223 0.11982 D26 A1 A21 D7 D9 1 0.11258 -0.10710 -0.10538 -0.10413 -0.10134 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01438 -0.01438 0.00551 -0.01428 2 R2 -0.60759 0.60759 -0.00014 0.00674 3 R3 0.00173 -0.00173 0.00097 0.01621 4 R4 0.00143 -0.00143 -0.00001 0.02413 5 R5 -0.04435 0.04435 -0.00007 0.02456 6 R6 0.00000 0.00000 -0.00054 0.03752 7 R7 0.60199 -0.60199 0.00316 0.04237 8 R8 -0.00175 0.00175 0.00204 0.04565 9 R9 -0.00145 0.00145 0.00225 0.05484 10 R10 -0.00569 0.00569 -0.00129 0.05573 11 R11 -0.00145 0.00145 -0.00286 0.06088 12 R12 -0.00175 0.00175 -0.00200 0.06570 13 R13 0.03710 -0.03710 -0.00003 0.06682 14 R14 0.00000 0.00000 0.00330 0.06756 15 R15 0.00143 -0.00143 -0.00052 0.06949 16 R16 0.00173 -0.00173 0.00043 0.07277 17 A1 0.10710 -0.10710 -0.00068 0.07935 18 A2 0.07144 -0.07144 0.00232 0.08141 19 A3 -0.08302 0.08302 -0.00254 0.08196 20 A4 -0.03519 0.03519 0.00362 0.08594 21 A5 -0.00782 0.00782 0.00231 0.08931 22 A6 -0.02595 0.02595 -0.00217 0.09845 23 A7 0.06998 -0.06998 0.00052 0.11747 24 A8 -0.02945 0.02945 -0.00029 0.14982 25 A9 -0.04243 0.04243 -0.00014 0.15024 26 A10 -0.14047 0.14047 0.00191 0.15726 27 A11 0.02964 -0.02964 0.00010 0.19297 28 A12 -0.01194 0.01194 0.00059 0.22109 29 A13 0.06686 -0.06686 0.00034 0.36435 30 A14 -0.00170 0.00170 -0.00001 0.36437 31 A15 0.02636 -0.02636 0.00033 0.36698 32 A16 -0.08799 0.08799 0.00010 0.36699 33 A17 0.00509 -0.00509 0.00019 0.36703 34 A18 0.04294 -0.04294 -0.00011 0.36703 35 A19 -0.06288 0.06288 0.00049 0.36733 36 A20 -0.01355 0.01355 0.00000 0.36738 37 A21 0.10538 -0.10538 0.00005 0.36739 38 A22 -0.06313 0.06313 0.00000 0.36739 39 A23 0.02930 -0.02930 -0.00081 0.43663 40 A24 0.03550 -0.03550 0.01332 0.44559 41 A25 0.13223 -0.13223 -0.00036 0.46395 42 A26 0.01381 -0.01381 -0.00004 0.48836 43 A27 -0.07064 0.07064 0.000001000.00000 44 A28 0.01193 -0.01193 0.000001000.00000 45 A29 -0.02556 0.02556 0.000001000.00000 46 A30 -0.02398 0.02398 0.000001000.00000 47 D1 0.01113 -0.01113 0.000001000.00000 48 D2 0.02648 -0.02648 0.000001000.00000 49 D3 0.07138 -0.07138 0.000001000.00000 50 D4 0.08674 -0.08674 0.000001000.00000 51 D5 -0.01667 0.01667 0.000001000.00000 52 D6 -0.00131 0.00131 0.000001000.00000 53 D7 0.10413 -0.10413 0.000001000.00000 54 D8 0.07082 -0.07082 0.000001000.00000 55 D9 0.10134 -0.10134 0.000001000.00000 56 D10 -0.00177 0.00177 0.000001000.00000 57 D11 -0.03509 0.03509 0.000001000.00000 58 D12 -0.00456 0.00456 0.000001000.00000 59 D13 0.03193 -0.03193 0.000001000.00000 60 D14 -0.00138 0.00138 0.000001000.00000 61 D15 0.02914 -0.02914 0.000001000.00000 62 D16 0.08539 -0.08539 0.000001000.00000 63 D17 0.08507 -0.08507 0.000001000.00000 64 D18 -0.00899 0.00899 0.000001000.00000 65 D19 0.07272 -0.07272 0.000001000.00000 66 D20 0.07240 -0.07240 0.000001000.00000 67 D21 -0.02165 0.02165 0.000001000.00000 68 D22 -0.03853 0.03853 0.000001000.00000 69 D23 -0.11982 0.11982 0.000001000.00000 70 D24 -0.00701 0.00701 0.000001000.00000 71 D25 -0.03129 0.03129 0.000001000.00000 72 D26 -0.11258 0.11258 0.000001000.00000 73 D27 0.00022 -0.00022 0.000001000.00000 74 D28 0.00249 -0.00249 0.000001000.00000 75 D29 -0.07880 0.07880 0.000001000.00000 76 D30 0.03401 -0.03401 0.000001000.00000 77 D31 -0.04830 0.04830 0.000001000.00000 78 D32 -0.06201 0.06201 0.000001000.00000 79 D33 0.02566 -0.02566 0.000001000.00000 80 D34 0.01195 -0.01195 0.000001000.00000 81 D35 -0.06497 0.06497 0.000001000.00000 82 D36 -0.07868 0.07868 0.000001000.00000 83 D37 -0.09216 0.09216 0.000001000.00000 84 D38 0.00280 -0.00280 0.000001000.00000 85 D39 -0.08647 0.08647 0.000001000.00000 86 D40 -0.07966 0.07966 0.000001000.00000 87 D41 0.01530 -0.01530 0.000001000.00000 88 D42 -0.07397 0.07397 0.000001000.00000 RFO step: Lambda0=1.879710389D-03 Lambda=-1.67969674D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.05165579 RMS(Int)= 0.00104870 Iteration 2 RMS(Cart)= 0.00143887 RMS(Int)= 0.00035645 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00035645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60642 -0.01416 0.00000 -0.01303 -0.01278 2.59364 R2 4.24264 0.00520 0.00000 -0.17391 -0.17392 4.06871 R3 2.02886 -0.00029 0.00000 0.00004 0.00004 2.02890 R4 2.02956 -0.00009 0.00000 0.00028 0.00028 2.02984 R5 2.62169 0.01330 0.00000 0.00283 0.00280 2.62449 R6 2.03404 -0.00035 0.00000 -0.00056 -0.00056 2.03348 R7 3.84960 -0.00321 0.00000 0.18832 0.18834 4.03793 R8 2.02998 0.00039 0.00000 0.00012 0.00012 2.03010 R9 2.03043 -0.00031 0.00000 -0.00093 -0.00093 2.02950 R10 2.61476 0.01498 0.00000 0.01685 0.01689 2.63165 R11 2.03043 0.00020 0.00000 -0.00011 -0.00011 2.03032 R12 2.02998 0.00039 0.00000 0.00012 0.00012 2.03010 R13 2.59906 -0.01232 0.00000 -0.00397 -0.00423 2.59483 R14 2.03404 0.00037 0.00000 0.00061 0.00061 2.03465 R15 2.02956 0.00044 0.00000 0.00113 0.00113 2.03069 R16 2.02886 -0.00029 0.00000 0.00004 0.00004 2.02889 A1 1.76990 -0.00017 0.00000 0.03192 0.03178 1.80168 A2 2.08377 0.00151 0.00000 0.04122 0.04113 2.12491 A3 2.05502 0.00242 0.00000 -0.02587 -0.02542 2.02960 A4 1.77792 -0.00183 0.00000 -0.01613 -0.01709 1.76083 A5 1.59854 -0.00318 0.00000 -0.03309 -0.03314 1.56540 A6 2.03525 -0.00147 0.00000 -0.01000 -0.01046 2.02479 A7 2.10983 0.00170 0.00000 0.03430 0.03409 2.14392 A8 2.05532 -0.00046 0.00000 -0.01323 -0.01302 2.04230 A9 2.05945 -0.00106 0.00000 -0.02265 -0.02257 2.03688 A10 1.84583 -0.00113 0.00000 -0.04643 -0.04649 1.79935 A11 2.07752 0.00038 0.00000 0.00461 0.00529 2.08281 A12 2.08115 -0.00319 0.00000 -0.01891 -0.01886 2.06229 A13 1.74357 0.00232 0.00000 0.03620 0.03599 1.77956 A14 1.59532 0.00455 0.00000 0.03018 0.02981 1.62512 A15 1.99359 -0.00017 0.00000 0.00555 0.00466 1.99825 A16 1.83758 -0.00022 0.00000 -0.02656 -0.02667 1.81092 A17 1.58957 0.00437 0.00000 0.03606 0.03528 1.62485 A18 1.74833 0.00247 0.00000 0.02632 0.02628 1.77461 A19 2.09421 -0.00293 0.00000 -0.04573 -0.04539 2.04882 A20 2.09277 -0.00185 0.00000 -0.01444 -0.01455 2.07822 A21 1.96871 0.00152 0.00000 0.04531 0.04423 2.01294 A22 2.13810 -0.00088 0.00000 -0.02947 -0.02930 2.10880 A23 2.04499 0.00012 0.00000 0.01253 0.01253 2.05753 A24 2.04064 0.00074 0.00000 0.02011 0.01994 2.06058 A25 1.76154 0.00051 0.00000 0.04138 0.04080 1.80234 A26 1.59372 -0.00318 0.00000 -0.02006 -0.02021 1.57351 A27 1.78303 -0.00159 0.00000 -0.03204 -0.03195 1.75108 A28 2.06732 0.00272 0.00000 0.01717 0.01730 2.08462 A29 2.09957 -0.00075 0.00000 -0.00602 -0.00556 2.09401 A30 2.01028 0.00012 0.00000 -0.00656 -0.00715 2.00313 D1 1.11810 0.00055 0.00000 -0.00735 -0.00793 1.11017 D2 -1.65533 0.00025 0.00000 0.00250 0.00186 -1.65347 D3 3.05122 -0.00115 0.00000 0.01225 0.01269 3.06391 D4 0.27779 -0.00145 0.00000 0.02209 0.02248 0.30027 D5 -0.59125 0.00367 0.00000 0.02046 0.02046 -0.57079 D6 2.91851 0.00337 0.00000 0.03031 0.03025 2.94876 D7 -0.01529 0.00114 0.00000 0.05049 0.05058 0.03529 D8 -2.09787 -0.00098 0.00000 0.03198 0.03224 -2.06563 D9 2.15859 -0.00009 0.00000 0.04798 0.04767 2.20627 D10 -2.17326 0.00025 0.00000 -0.00066 -0.00034 -2.17360 D11 2.02735 -0.00186 0.00000 -0.01917 -0.01868 2.00868 D12 0.00063 -0.00098 0.00000 -0.00317 -0.00325 -0.00262 D13 2.05694 0.00283 0.00000 0.02027 0.02004 2.07698 D14 -0.02564 0.00071 0.00000 0.00175 0.00171 -0.02393 D15 -2.05236 0.00160 0.00000 0.01776 0.01714 -2.03522 D16 -1.15677 -0.00014 0.00000 0.03502 0.03464 -1.12213 D17 -3.09684 -0.00245 0.00000 0.01990 0.01971 -3.07712 D18 0.60231 0.00342 0.00000 0.03518 0.03523 0.63754 D19 1.61581 0.00028 0.00000 0.02712 0.02679 1.64260 D20 -0.32426 -0.00203 0.00000 0.01199 0.01186 -0.31240 D21 -2.90829 0.00384 0.00000 0.02728 0.02738 -2.88091 D22 0.01502 -0.00109 0.00000 -0.02322 -0.02356 -0.00854 D23 2.13665 -0.00276 0.00000 -0.06448 -0.06510 2.07155 D24 -2.16737 -0.00007 0.00000 -0.00831 -0.00811 -2.17548 D25 2.18158 -0.00006 0.00000 -0.02013 -0.02075 2.16083 D26 -1.97998 -0.00173 0.00000 -0.06139 -0.06229 -2.04227 D27 -0.00081 0.00096 0.00000 -0.00521 -0.00531 -0.00612 D28 -2.09636 0.00094 0.00000 -0.00440 -0.00416 -2.10052 D29 0.02527 -0.00073 0.00000 -0.04566 -0.04570 -0.02043 D30 2.00444 0.00196 0.00000 0.01052 0.01128 2.01572 D31 1.14473 0.00002 0.00000 -0.00471 -0.00499 1.13974 D32 -1.62173 -0.00012 0.00000 -0.01908 -0.01925 -1.64098 D33 -0.60725 -0.00403 0.00000 -0.01413 -0.01446 -0.62171 D34 2.90948 -0.00417 0.00000 -0.02850 -0.02873 2.88075 D35 3.09282 0.00203 0.00000 0.00177 0.00163 3.09445 D36 0.32636 0.00189 0.00000 -0.01260 -0.01263 0.31373 D37 -1.10663 -0.00050 0.00000 -0.04179 -0.04204 -1.14867 D38 0.59572 -0.00320 0.00000 -0.03696 -0.03690 0.55882 D39 -3.04707 0.00144 0.00000 -0.02858 -0.02856 -3.07563 D40 1.66070 -0.00048 0.00000 -0.02893 -0.02927 1.63143 D41 -2.92013 -0.00319 0.00000 -0.02411 -0.02412 -2.94426 D42 -0.27974 0.00146 0.00000 -0.01573 -0.01578 -0.29552 Item Value Threshold Converged? Maximum Force 0.014978 0.000450 NO RMS Force 0.003515 0.000300 NO Maximum Displacement 0.165893 0.001800 NO RMS Displacement 0.051710 0.001200 NO Predicted change in Energy= 1.680288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507614 3.000570 0.017621 2 6 0 0.824394 1.791151 0.583923 3 6 0 0.504263 0.575866 -0.007193 4 6 0 -1.632499 0.582209 -0.000462 5 6 0 -1.958195 1.794267 0.603025 6 6 0 -1.645339 2.987292 -0.000538 7 1 0 0.700452 3.928448 0.522171 8 1 0 1.004440 1.780358 1.644772 9 1 0 -2.139439 1.795756 1.664348 10 1 0 -1.639605 3.051017 -1.073224 11 1 0 -1.847827 3.913104 0.504023 12 1 0 0.510640 3.038579 -1.055847 13 1 0 0.725842 -0.337275 0.513542 14 1 0 0.558990 0.502708 -1.077266 15 1 0 -1.694074 0.531249 -1.071883 16 1 0 -1.851028 -0.333745 0.516601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372495 0.000000 3 C 2.424834 1.388820 0.000000 4 C 3.229378 2.799888 2.136782 0.000000 5 C 2.806791 2.782656 2.814350 1.392609 0.000000 6 C 2.153070 2.805696 3.230450 2.405117 1.373126 7 H 1.073645 2.141777 3.399783 4.112556 3.410230 8 H 2.093651 1.076073 2.104749 3.331036 3.140483 9 H 3.342182 3.154623 3.357282 2.121622 1.076688 10 H 2.408949 3.225630 3.443685 2.691818 2.119135 11 H 2.572432 3.413185 4.114709 3.375757 2.124018 12 H 1.074144 2.084074 2.676691 3.426461 3.224176 13 H 3.381534 2.131869 1.074285 2.582909 3.428634 14 H 2.727771 2.118980 1.073966 2.443041 3.290551 15 H 3.483101 3.266762 2.442998 1.074398 2.114307 16 H 4.114587 3.417251 2.578594 1.074282 2.132461 6 7 8 9 10 6 C 0.000000 7 H 2.581033 0.000000 8 H 3.344408 2.442730 0.000000 9 H 2.106120 3.730674 3.143978 0.000000 10 H 1.074592 2.964968 3.999131 3.052838 0.000000 11 H 1.073645 2.548389 3.739698 2.431986 1.809492 12 H 2.400947 1.821547 3.019983 3.995871 2.150350 13 H 4.115765 4.265807 2.416954 3.752867 4.426476 14 H 3.491642 3.783372 3.039787 4.058318 3.365668 15 H 2.679982 4.451485 4.027712 3.047013 2.520357 16 H 3.367347 4.967531 3.727720 2.436243 3.745512 11 12 13 14 15 11 H 0.000000 12 H 2.959789 0.000000 13 H 4.968862 3.729033 0.000000 14 H 4.463636 2.536423 1.806677 0.000000 15 H 3.734176 3.338821 3.020579 2.253252 0.000000 16 H 4.246869 4.407112 2.576874 3.008031 1.815525 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 -1.051716 1.231335 0.167324 2 6 0 -1.390083 0.031416 -0.406648 3 6 0 -1.093914 -1.193109 0.177856 4 6 0 1.042599 -1.226849 0.174903 5 6 0 1.392105 -0.017605 -0.420862 6 6 0 1.100570 1.177527 0.189172 7 1 0 -1.226169 2.165609 -0.332087 8 1 0 -1.568326 0.030220 -1.467856 9 1 0 1.575320 -0.013302 -1.481839 10 1 0 1.094038 1.235063 1.262204 11 1 0 1.321335 2.102314 -0.309570 12 1 0 -1.056025 1.263104 1.240990 13 1 0 -1.331621 -2.098862 -0.348637 14 1 0 -1.151996 -1.271494 1.247382 15 1 0 1.101214 -1.285232 1.246110 16 1 0 1.244862 -2.143700 -0.347166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355831 3.7464704 2.3745187 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7024539413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602217115 A.U. after 13 cycles Convg = 0.7818D-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 0.004574015 -0.005751020 -0.008960875 2 6 0.001408877 0.000486539 0.010219328 3 6 -0.006558944 0.002887238 -0.002006697 4 6 0.004497314 0.003437858 0.003005689 5 6 0.000957201 -0.003343598 -0.002678204 6 6 -0.005594311 0.002458305 0.001180291 7 1 0.000661815 -0.001715747 0.000527637 8 1 0.000335880 -0.000451099 0.001091007 9 1 0.000354815 0.000075778 -0.000592303 10 1 -0.000689701 -0.000599256 0.000850851 11 1 0.000079370 0.000242973 0.000105228 12 1 -0.000140005 0.005285545 -0.000474944 13 1 -0.000272997 0.000437706 0.000130997 14 1 -0.001465911 -0.000827656 -0.001026258 15 1 0.001352331 -0.002149316 -0.000178204 16 1 0.000500249 -0.000474250 -0.001193544 ------------------------------------------------------------------- Cartesian Forces: Max 0.010219328 RMS 0.003039425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006635264 RMS 0.001511510 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 --- -0.01977 0.00547 0.01239 0.02410 0.02452 Eigenvalues --- 0.03299 0.03806 0.04549 0.05469 0.05624 Eigenvalues --- 0.06123 0.06493 0.06675 0.06806 0.06986 Eigenvalues --- 0.07471 0.07888 0.08006 0.08278 0.08559 Eigenvalues --- 0.08900 0.09944 0.11813 0.14992 0.15028 Eigenvalues --- 0.16004 0.19289 0.22190 0.36436 0.36443 Eigenvalues --- 0.36698 0.36700 0.36701 0.36708 0.36726 Eigenvalues --- 0.36738 0.36739 0.36743 0.42778 0.43677 Eigenvalues --- 0.46425 0.488421000.000001000.000001000.00000 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: R7 R2 A10 D13 A1 1 0.62362 -0.61461 -0.13864 0.13023 0.11999 D15 A25 A16 A6 D37 1 0.11303 0.11214 -0.10608 -0.10578 -0.08963 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02700 0.02700 -0.00814 -0.01977 2 R2 -0.61461 -0.61461 0.00018 0.00547 3 R3 0.00180 0.00180 0.00018 0.01239 4 R4 0.00150 0.00150 0.00000 0.02410 5 R5 -0.03701 -0.03701 -0.00002 0.02452 6 R6 0.00000 0.00000 -0.00088 0.03299 7 R7 0.62362 0.62362 -0.00019 0.03806 8 R8 -0.00177 -0.00177 0.00048 0.04549 9 R9 -0.00146 -0.00146 -0.00002 0.05469 10 R10 -0.01485 -0.01485 -0.00028 0.05624 11 R11 -0.00146 -0.00146 0.00117 0.06123 12 R12 -0.00177 -0.00177 0.00046 0.06493 13 R13 0.02491 0.02491 0.00005 0.06675 14 R14 0.00000 0.00000 0.00030 0.06806 15 R15 0.00149 0.00149 0.00001 0.06986 16 R16 0.00180 0.00180 0.00212 0.07471 17 A1 0.11999 0.11999 -0.00041 0.07888 18 A2 0.01691 0.01691 0.00051 0.08006 19 A3 0.05757 0.05757 0.00025 0.08278 20 A4 -0.05244 -0.05244 0.00209 0.08559 21 A5 -0.01235 -0.01235 -0.00202 0.08900 22 A6 -0.10578 -0.10578 0.00105 0.09944 23 A7 0.02104 0.02104 -0.00152 0.11813 24 A8 -0.00322 -0.00322 -0.00021 0.14992 25 A9 -0.01836 -0.01836 0.00029 0.15028 26 A10 -0.13864 -0.13864 0.00289 0.16004 27 A11 -0.02126 -0.02126 -0.00085 0.19289 28 A12 0.04622 0.04622 -0.00117 0.22190 29 A13 0.05785 0.05785 0.00006 0.36436 30 A14 0.00516 0.00516 0.00071 0.36443 31 A15 0.02222 0.02222 0.00017 0.36698 32 A16 -0.10608 -0.10608 -0.00005 0.36700 33 A17 -0.01344 -0.01344 0.00028 0.36701 34 A18 0.05203 0.05203 0.00072 0.36708 35 A19 0.03425 0.03425 -0.00026 0.36726 36 A20 -0.02108 -0.02108 0.00006 0.36738 37 A21 0.02814 0.02814 0.00000 0.36739 38 A22 -0.02251 -0.02251 -0.00075 0.36743 39 A23 0.01026 0.01026 -0.00097 0.42778 40 A24 0.01295 0.01295 0.00083 0.43677 41 A25 0.11214 0.11214 0.00016 0.46425 42 A26 0.01688 0.01688 0.00017 0.48842 43 A27 -0.05984 -0.05984 0.000001000.00000 44 A28 0.02959 0.02959 0.000001000.00000 45 A29 -0.03239 -0.03239 0.000001000.00000 46 A30 -0.03144 -0.03144 0.000001000.00000 47 D1 0.04281 0.04281 0.000001000.00000 48 D2 0.04869 0.04869 0.000001000.00000 49 D3 0.07566 0.07566 0.000001000.00000 50 D4 0.08153 0.08153 0.000001000.00000 51 D5 -0.02247 -0.02247 0.000001000.00000 52 D6 -0.01659 -0.01659 0.000001000.00000 53 D7 0.06032 0.06032 0.000001000.00000 54 D8 0.00915 0.00915 0.000001000.00000 55 D9 0.04313 0.04313 0.000001000.00000 56 D10 0.01477 0.01477 0.000001000.00000 57 D11 -0.03641 -0.03641 0.000001000.00000 58 D12 -0.00243 -0.00243 0.000001000.00000 59 D13 0.13023 0.13023 0.000001000.00000 60 D14 0.07905 0.07905 0.000001000.00000 61 D15 0.11303 0.11303 0.000001000.00000 62 D16 0.04974 0.04974 0.000001000.00000 63 D17 0.08509 0.08509 0.000001000.00000 64 D18 -0.01019 -0.01019 0.000001000.00000 65 D19 0.04689 0.04689 0.000001000.00000 66 D20 0.08224 0.08224 0.000001000.00000 67 D21 -0.01304 -0.01304 0.000001000.00000 68 D22 0.01079 0.01079 0.000001000.00000 69 D23 0.02145 0.02145 0.000001000.00000 70 D24 0.05563 0.05563 0.000001000.00000 71 D25 -0.04565 -0.04565 0.000001000.00000 72 D26 -0.03500 -0.03500 0.000001000.00000 73 D27 -0.00081 -0.00081 0.000001000.00000 74 D28 -0.01186 -0.01186 0.000001000.00000 75 D29 -0.00121 -0.00121 0.000001000.00000 76 D30 0.03298 0.03298 0.000001000.00000 77 D31 -0.05803 -0.05803 0.000001000.00000 78 D32 -0.06305 -0.06305 0.000001000.00000 79 D33 0.00684 0.00684 0.000001000.00000 80 D34 0.00182 0.00182 0.000001000.00000 81 D35 -0.07770 -0.07770 0.000001000.00000 82 D36 -0.08273 -0.08273 0.000001000.00000 83 D37 -0.08963 -0.08963 0.000001000.00000 84 D38 0.00734 0.00734 0.000001000.00000 85 D39 -0.07890 -0.07890 0.000001000.00000 86 D40 -0.08516 -0.08516 0.000001000.00000 87 D41 0.01182 0.01182 0.000001000.00000 88 D42 -0.07442 -0.07442 0.000001000.00000 RFO step: Lambda0=2.918919207D-03 Lambda=-3.30039587D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.04101178 RMS(Int)= 0.00070197 Iteration 2 RMS(Cart)= 0.00094102 RMS(Int)= 0.00025692 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00025692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59364 0.00180 0.00000 0.01292 0.01303 2.60667 R2 4.06871 0.00517 0.00000 -0.19760 -0.19761 3.87110 R3 2.02890 -0.00112 0.00000 0.00024 0.00024 2.02914 R4 2.02984 0.00066 0.00000 0.00077 0.00077 2.03061 R5 2.62449 0.00022 0.00000 -0.01451 -0.01447 2.61002 R6 2.03348 0.00114 0.00000 0.00056 0.00056 2.03404 R7 4.03793 -0.00664 0.00000 0.19565 0.19567 4.23360 R8 2.03010 -0.00036 0.00000 -0.00085 -0.00085 2.02925 R9 2.02950 0.00100 0.00000 0.00003 0.00003 2.02953 R10 2.63165 -0.00227 0.00000 -0.01007 -0.01010 2.62155 R11 2.03032 0.00020 0.00000 -0.00046 -0.00046 2.02986 R12 2.03010 -0.00027 0.00000 -0.00081 -0.00081 2.02928 R13 2.59483 0.00065 0.00000 0.01106 0.01094 2.60577 R14 2.03465 -0.00064 0.00000 -0.00039 -0.00039 2.03426 R15 2.03069 -0.00089 0.00000 -0.00002 -0.00002 2.03067 R16 2.02889 0.00024 0.00000 0.00077 0.00077 2.02967 A1 1.80168 -0.00090 0.00000 0.03843 0.03837 1.84005 A2 2.12491 -0.00285 0.00000 -0.00854 -0.00841 2.11650 A3 2.02960 0.00431 0.00000 0.04102 0.04049 2.07009 A4 1.76083 0.00133 0.00000 -0.01536 -0.01541 1.74542 A5 1.56540 -0.00028 0.00000 0.00145 0.00005 1.56545 A6 2.02479 -0.00136 0.00000 -0.04482 -0.04478 1.98001 A7 2.14392 -0.00313 0.00000 -0.00100 -0.00110 2.14282 A8 2.04230 0.00215 0.00000 0.00322 0.00336 2.04566 A9 2.03688 0.00090 0.00000 -0.00225 -0.00227 2.03461 A10 1.79935 0.00278 0.00000 -0.04189 -0.04189 1.75746 A11 2.08281 -0.00130 0.00000 -0.00898 -0.00908 2.07373 A12 2.06229 0.00122 0.00000 0.02085 0.02039 2.08268 A13 1.77956 -0.00140 0.00000 0.01278 0.01225 1.79181 A14 1.62512 -0.00160 0.00000 -0.00409 -0.00355 1.62157 A15 1.99825 0.00019 0.00000 0.00823 0.00808 2.00634 A16 1.81092 0.00019 0.00000 -0.03547 -0.03552 1.77540 A17 1.62485 -0.00062 0.00000 -0.01167 -0.01127 1.61358 A18 1.77461 -0.00091 0.00000 0.01386 0.01372 1.78833 A19 2.04882 0.00097 0.00000 0.02081 0.02049 2.06931 A20 2.07822 0.00071 0.00000 -0.00490 -0.00511 2.07311 A21 2.01294 -0.00099 0.00000 0.00361 0.00349 2.01643 A22 2.10880 0.00114 0.00000 -0.00231 -0.00213 2.10668 A23 2.05753 -0.00084 0.00000 0.00065 0.00053 2.05806 A24 2.06058 -0.00030 0.00000 0.00111 0.00105 2.06163 A25 1.80234 -0.00113 0.00000 0.03430 0.03433 1.83667 A26 1.57351 0.00026 0.00000 0.01011 0.00969 1.58320 A27 1.75108 0.00089 0.00000 -0.01558 -0.01543 1.73565 A28 2.08462 -0.00081 0.00000 0.00672 0.00622 2.09084 A29 2.09401 0.00070 0.00000 -0.01031 -0.01032 2.08369 A30 2.00313 0.00009 0.00000 -0.01046 -0.01047 1.99266 D1 1.11017 0.00007 0.00000 0.01795 0.01823 1.12840 D2 -1.65347 0.00004 0.00000 0.01846 0.01868 -1.63479 D3 3.06391 -0.00035 0.00000 0.02329 0.02338 3.08728 D4 0.30027 -0.00037 0.00000 0.02380 0.02383 0.32409 D5 -0.57079 -0.00039 0.00000 -0.01576 -0.01631 -0.58709 D6 2.94876 -0.00042 0.00000 -0.01525 -0.01586 2.93290 D7 0.03529 -0.00317 0.00000 0.01293 0.01306 0.04835 D8 -2.06563 -0.00224 0.00000 -0.00167 -0.00184 -2.06746 D9 2.20627 -0.00246 0.00000 0.00834 0.00832 2.21458 D10 -2.17360 -0.00022 0.00000 0.01317 0.01337 -2.16023 D11 2.00868 0.00071 0.00000 -0.00142 -0.00154 2.00714 D12 -0.00262 0.00049 0.00000 0.00858 0.00862 0.00600 D13 2.07698 0.00111 0.00000 0.06006 0.06027 2.13726 D14 -0.02393 0.00204 0.00000 0.04547 0.04537 0.02144 D15 -2.03522 0.00182 0.00000 0.05548 0.05552 -1.97970 D16 -1.12213 -0.00079 0.00000 0.00923 0.00918 -1.11295 D17 -3.07712 -0.00038 0.00000 0.02697 0.02670 -3.05042 D18 0.63754 -0.00064 0.00000 -0.01323 -0.01359 0.62396 D19 1.64260 -0.00051 0.00000 0.00982 0.00986 1.65246 D20 -0.31240 -0.00010 0.00000 0.02756 0.02738 -0.28501 D21 -2.88091 -0.00036 0.00000 -0.01264 -0.01290 -2.89382 D22 -0.00854 0.00091 0.00000 0.01211 0.01187 0.00334 D23 2.07155 0.00177 0.00000 0.02327 0.02346 2.09501 D24 -2.17548 0.00044 0.00000 0.02626 0.02632 -2.14916 D25 2.16083 0.00003 0.00000 -0.00977 -0.01009 2.15073 D26 -2.04227 0.00089 0.00000 0.00138 0.00149 -2.04078 D27 -0.00612 -0.00044 0.00000 0.00437 0.00435 -0.00176 D28 -2.10052 -0.00042 0.00000 -0.00024 -0.00064 -2.10116 D29 -0.02043 0.00044 0.00000 0.01091 0.01094 -0.00949 D30 2.01572 -0.00089 0.00000 0.01391 0.01381 2.02953 D31 1.13974 0.00066 0.00000 -0.02217 -0.02230 1.11744 D32 -1.64098 0.00075 0.00000 -0.02074 -0.02086 -1.66184 D33 -0.62171 0.00094 0.00000 0.00471 0.00493 -0.61678 D34 2.88075 0.00103 0.00000 0.00614 0.00638 2.88713 D35 3.09445 0.00000 0.00000 -0.03209 -0.03208 3.06237 D36 0.31373 0.00009 0.00000 -0.03066 -0.03063 0.28310 D37 -1.14867 0.00114 0.00000 -0.02627 -0.02622 -1.17489 D38 0.55882 0.00052 0.00000 0.00855 0.00868 0.56750 D39 -3.07563 0.00051 0.00000 -0.02619 -0.02610 -3.10173 D40 1.63143 0.00095 0.00000 -0.02779 -0.02777 1.60366 D41 -2.94426 0.00033 0.00000 0.00702 0.00713 -2.93713 D42 -0.29552 0.00031 0.00000 -0.02771 -0.02766 -0.32318 Item Value Threshold Converged? Maximum Force 0.006635 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.131676 0.001800 NO RMS Displacement 0.041021 0.001200 NO Predicted change in Energy= 7.076079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456127 2.991994 0.021798 2 6 0 0.821878 1.785954 0.582527 3 6 0 0.556178 0.570963 -0.018145 4 6 0 -1.684051 0.578804 0.000968 5 6 0 -1.956516 1.798725 0.602683 6 6 0 -1.592151 2.981069 -0.006173 7 1 0 0.630772 3.920017 0.532935 8 1 0 0.997411 1.770001 1.644365 9 1 0 -2.134510 1.808491 1.664304 10 1 0 -1.591217 3.051359 -1.078455 11 1 0 -1.780248 3.911996 0.495412 12 1 0 0.464507 3.085301 -1.048661 13 1 0 0.792963 -0.331779 0.512997 14 1 0 0.601281 0.492150 -1.088280 15 1 0 -1.739369 0.510461 -1.069585 16 1 0 -1.914424 -0.323955 0.534924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379392 0.000000 3 C 2.423427 1.381162 0.000000 4 C 3.225567 2.841672 2.240324 0.000000 5 C 2.753573 2.778497 2.864692 1.387265 0.000000 6 C 2.048498 2.757245 3.228633 2.404032 1.378914 7 H 1.073773 2.143177 3.394911 4.099402 3.346462 8 H 2.102137 1.076367 2.096739 3.363025 3.132349 9 H 3.287841 3.148171 3.406158 2.117010 1.076483 10 H 2.325016 3.191103 3.447888 2.699500 2.128088 11 H 2.464160 3.361354 4.109152 3.371038 2.123321 12 H 1.074551 2.115842 2.718872 3.464180 3.200557 13 H 3.376715 2.119071 1.073834 2.688296 3.479472 14 H 2.739081 2.124662 1.073981 2.533123 3.332990 15 H 3.488456 3.303989 2.525613 1.074157 2.122088 16 H 4.108324 3.455623 2.685263 1.073851 2.124178 6 7 8 9 10 6 C 0.000000 7 H 2.472579 0.000000 8 H 3.301028 2.447911 0.000000 9 H 2.111772 3.658596 3.132220 0.000000 10 H 1.074584 2.878955 3.969461 3.059839 0.000000 11 H 1.074055 2.411325 3.691019 2.432394 1.803742 12 H 2.308135 1.796063 3.044074 3.968036 2.056220 13 H 4.115005 4.254935 2.395677 3.804781 4.434259 14 H 3.489529 3.792029 3.042559 4.098051 3.369970 15 H 2.693775 4.450923 4.054864 3.052075 2.545230 16 H 3.364495 4.948669 3.754236 2.423068 3.755023 11 12 13 14 15 11 H 0.000000 12 H 2.847193 0.000000 13 H 4.962998 3.771351 0.000000 14 H 4.458150 2.597057 1.810991 0.000000 15 H 3.744506 3.389293 3.102682 2.340796 0.000000 16 H 4.238259 4.448604 2.707487 3.103158 1.816959 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984037 1.237407 0.162135 2 6 0 -1.386564 0.047603 -0.408007 3 6 0 -1.161687 -1.179394 0.184882 4 6 0 1.077691 -1.243210 0.171950 5 6 0 1.390861 -0.028525 -0.420477 6 6 0 1.062748 1.160659 0.195629 7 1 0 -1.127362 2.174053 -0.342979 8 1 0 -1.559377 0.044607 -1.470406 9 1 0 1.572215 -0.017145 -1.481513 10 1 0 1.060896 1.223545 1.268370 11 1 0 1.282043 2.088518 -0.298921 12 1 0 -0.992590 1.323547 1.233193 13 1 0 -1.425688 -2.070398 -0.353202 14 1 0 -1.212454 -1.264101 1.254313 15 1 0 1.127627 -1.320675 1.242145 16 1 0 1.280613 -2.149183 -0.367672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366593 3.7470235 2.3765246 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7804945220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601647551 A.U. after 12 cycles Convg = 0.3988D-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 -0.014801674 0.012727179 -0.012044593 2 6 0.002128151 -0.022364480 0.004290943 3 6 0.012651284 0.013414568 0.005179739 4 6 -0.015169915 0.015433515 0.010563760 5 6 0.000211956 -0.028930608 -0.006025214 6 6 0.013551784 0.016680919 -0.002143174 7 1 0.003969154 -0.002029912 0.002318343 8 1 0.000201847 0.000486157 0.000498602 9 1 0.000446088 0.000187484 -0.000620864 10 1 -0.006975458 -0.001857992 0.000759143 11 1 -0.003099057 0.000257233 -0.000545833 12 1 0.007059221 -0.000548412 -0.000191692 13 1 -0.002855675 -0.000937452 -0.000269211 14 1 -0.005961851 -0.000028180 -0.000592149 15 1 0.005723207 -0.000988624 -0.000078986 16 1 0.002920936 -0.001501395 -0.001098812 ------------------------------------------------------------------- Cartesian Forces: Max 0.028930608 RMS 0.008618995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017124580 RMS 0.003716239 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 1 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06811 0.00607 0.01430 0.02411 0.02455 Eigenvalues --- 0.03690 0.04417 0.04619 0.05506 0.05782 Eigenvalues --- 0.06346 0.06495 0.06708 0.06933 0.07268 Eigenvalues --- 0.07774 0.07854 0.07992 0.08365 0.08746 Eigenvalues --- 0.09186 0.09894 0.11848 0.14984 0.15022 Eigenvalues --- 0.16033 0.19284 0.22110 0.36436 0.36442 Eigenvalues --- 0.36698 0.36701 0.36701 0.36707 0.36727 Eigenvalues --- 0.36737 0.36739 0.36740 0.43669 0.44183 Eigenvalues --- 0.46393 0.488251000.000001000.000001000.00000 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: R7 R2 D6 D5 D38 1 0.58165 -0.52889 -0.13608 -0.13396 0.13161 R10 D41 R13 R5 D21 1 -0.12800 0.12571 0.12490 -0.12373 -0.12240 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01236 0.11397 0.01392 -0.06811 2 R2 -0.55255 -0.52889 -0.00041 0.00607 3 R3 0.00168 0.01184 0.00105 0.01430 4 R4 0.00139 -0.00270 0.00007 0.02411 5 R5 -0.03547 -0.12373 0.00010 0.02455 6 R6 0.00000 -0.00510 -0.00161 0.03690 7 R7 0.57893 0.58165 0.00353 0.04417 8 R8 -0.00158 -0.00021 -0.00363 0.04619 9 R9 -0.00129 -0.00623 -0.00085 0.05506 10 R10 -0.01068 -0.12800 -0.00189 0.05782 11 R11 -0.00130 -0.00454 -0.00395 0.06346 12 R12 -0.00158 -0.00061 -0.00066 0.06495 13 R13 0.03288 0.12490 -0.00007 0.06708 14 R14 0.00000 -0.00008 -0.00171 0.06933 15 R15 0.00139 0.00189 0.00524 0.07268 16 R16 0.00167 0.00351 -0.00333 0.07774 17 A1 0.09364 0.09488 0.00181 0.07854 18 A2 0.01864 -0.04092 0.00879 0.07992 19 A3 0.05514 -0.01200 0.00083 0.08365 20 A4 -0.03934 -0.00447 0.00467 0.08746 21 A5 -0.01317 0.11440 0.00623 0.09186 22 A6 -0.10259 -0.05056 -0.00076 0.09894 23 A7 0.03700 0.00855 0.00127 0.11848 24 A8 -0.01206 -0.01664 0.00000 0.14984 25 A9 -0.02560 0.00831 0.00103 0.15022 26 A10 -0.11663 -0.10249 0.00534 0.16033 27 A11 0.04162 0.04024 -0.00226 0.19284 28 A12 0.05626 0.03909 0.00022 0.22110 29 A13 0.04478 -0.00120 -0.00017 0.36436 30 A14 -0.01403 -0.09464 0.00092 0.36442 31 A15 -0.05270 0.02283 -0.00014 0.36698 32 A16 -0.10231 -0.09863 -0.00049 0.36701 33 A17 0.02114 -0.10030 -0.00024 0.36701 34 A18 0.05166 0.00324 0.00084 0.36707 35 A19 -0.13422 0.04712 0.00051 0.36727 36 A20 -0.00825 0.03200 0.00019 0.36737 37 A21 0.16052 0.02311 -0.00005 0.36739 38 A22 -0.03972 0.01004 0.00060 0.36740 39 A23 0.01585 -0.00202 -0.00094 0.43669 40 A24 0.02627 -0.00977 -0.02733 0.44183 41 A25 0.12361 0.09710 0.00085 0.46393 42 A26 0.00206 0.10948 0.00079 0.48825 43 A27 -0.05821 0.00174 0.000001000.00000 44 A28 0.01533 -0.04539 0.000001000.00000 45 A29 -0.02488 -0.03841 0.000001000.00000 46 A30 -0.02807 -0.02155 0.000001000.00000 47 D1 0.03555 0.05445 0.000001000.00000 48 D2 0.04361 0.05233 0.000001000.00000 49 D3 0.06693 0.09926 0.000001000.00000 50 D4 0.07500 0.09714 0.000001000.00000 51 D5 -0.02385 -0.13396 0.000001000.00000 52 D6 -0.01579 -0.13608 0.000001000.00000 53 D7 0.05000 -0.00328 0.000001000.00000 54 D8 0.01101 -0.00866 0.000001000.00000 55 D9 0.04443 -0.00755 0.000001000.00000 56 D10 0.00805 0.00446 0.000001000.00000 57 D11 -0.03094 -0.00092 0.000001000.00000 58 D12 0.00248 0.00019 0.000001000.00000 59 D13 0.11782 0.03447 0.000001000.00000 60 D14 0.07883 0.02909 0.000001000.00000 61 D15 0.11225 0.03020 0.000001000.00000 62 D16 0.06269 0.04284 0.000001000.00000 63 D17 0.06829 0.09549 0.000001000.00000 64 D18 -0.00796 -0.11948 0.000001000.00000 65 D19 0.05728 0.03993 0.000001000.00000 66 D20 0.06289 0.09258 0.000001000.00000 67 D21 -0.01337 -0.12240 0.000001000.00000 68 D22 -0.03648 -0.00073 0.000001000.00000 69 D23 -0.18707 0.00498 0.000001000.00000 70 D24 -0.00674 0.00244 0.000001000.00000 71 D25 -0.02005 0.00264 0.000001000.00000 72 D26 -0.17064 0.00834 0.000001000.00000 73 D27 0.00969 0.00580 0.000001000.00000 74 D28 -0.07113 0.00002 0.000001000.00000 75 D29 -0.22172 0.00573 0.000001000.00000 76 D30 -0.04139 0.00319 0.000001000.00000 77 D31 -0.04520 -0.05556 0.000001000.00000 78 D32 -0.05835 -0.04809 0.000001000.00000 79 D33 0.03013 0.10620 0.000001000.00000 80 D34 0.01699 0.11366 0.000001000.00000 81 D35 -0.05438 -0.10380 0.000001000.00000 82 D36 -0.06753 -0.09633 0.000001000.00000 83 D37 -0.07806 -0.04504 0.000001000.00000 84 D38 0.00787 0.13161 0.000001000.00000 85 D39 -0.07954 -0.09619 0.000001000.00000 86 D40 -0.06703 -0.05094 0.000001000.00000 87 D41 0.01890 0.12571 0.000001000.00000 88 D42 -0.06851 -0.10210 0.000001000.00000 RFO step: Lambda0=2.733850790D-03 Lambda=-4.97726697D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04523521 RMS(Int)= 0.00067012 Iteration 2 RMS(Cart)= 0.00100074 RMS(Int)= 0.00024706 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00024706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60667 0.01391 0.00000 0.00485 0.00506 2.61174 R2 3.87110 0.00099 0.00000 0.16475 0.16470 4.03580 R3 2.02914 -0.00001 0.00000 0.00017 0.00017 2.02930 R4 2.03061 0.00020 0.00000 -0.00049 -0.00049 2.03011 R5 2.61002 -0.01264 0.00000 -0.00093 -0.00084 2.60918 R6 2.03404 0.00052 0.00000 0.00012 0.00012 2.03416 R7 4.23360 0.00139 0.00000 -0.17986 -0.17982 4.05378 R8 2.02925 0.00003 0.00000 0.00004 0.00004 2.02929 R9 2.02953 0.00034 0.00000 0.00056 0.00056 2.03009 R10 2.62155 -0.01712 0.00000 -0.01211 -0.01217 2.60938 R11 2.02986 -0.00015 0.00000 0.00011 0.00011 2.02997 R12 2.02928 0.00009 0.00000 0.00001 0.00001 2.02930 R13 2.60577 0.01525 0.00000 0.00563 0.00539 2.61116 R14 2.03426 -0.00068 0.00000 -0.00033 -0.00033 2.03393 R15 2.03067 -0.00089 0.00000 -0.00074 -0.00074 2.02993 R16 2.02967 0.00051 0.00000 -0.00021 -0.00021 2.02946 A1 1.84005 -0.00149 0.00000 -0.03378 -0.03371 1.80635 A2 2.11650 -0.00331 0.00000 -0.02640 -0.02636 2.09014 A3 2.07009 -0.00065 0.00000 0.00359 0.00381 2.07390 A4 1.74542 0.00363 0.00000 0.01846 0.01773 1.76315 A5 1.56545 0.00454 0.00000 0.02595 0.02579 1.59124 A6 1.98001 0.00096 0.00000 0.02167 0.02130 2.00132 A7 2.14282 -0.00156 0.00000 -0.01737 -0.01762 2.12520 A8 2.04566 0.00093 0.00000 0.00382 0.00401 2.04967 A9 2.03461 0.00061 0.00000 0.01375 0.01385 2.04846 A10 1.75746 0.00221 0.00000 0.04475 0.04491 1.80236 A11 2.07373 0.00063 0.00000 0.01258 0.01299 2.08672 A12 2.08268 0.00124 0.00000 -0.00650 -0.00639 2.07629 A13 1.79181 -0.00323 0.00000 -0.02735 -0.02798 1.76383 A14 1.62157 -0.00362 0.00000 -0.02498 -0.02491 1.59666 A15 2.00634 0.00041 0.00000 -0.00409 -0.00466 2.00168 A16 1.77540 0.00002 0.00000 0.02737 0.02724 1.80263 A17 1.61358 -0.00303 0.00000 -0.01746 -0.01767 1.59591 A18 1.78833 -0.00241 0.00000 -0.02373 -0.02380 1.76453 A19 2.06931 0.00113 0.00000 0.00410 0.00443 2.07374 A20 2.07311 0.00201 0.00000 0.01493 0.01490 2.08801 A21 2.01643 -0.00042 0.00000 -0.01328 -0.01369 2.00274 A22 2.10668 0.00201 0.00000 0.01528 0.01556 2.12224 A23 2.05806 -0.00130 0.00000 -0.00693 -0.00705 2.05101 A24 2.06163 -0.00063 0.00000 -0.01032 -0.01049 2.05114 A25 1.83667 -0.00139 0.00000 -0.03089 -0.03135 1.80532 A26 1.58320 0.00454 0.00000 0.01005 0.00980 1.59301 A27 1.73565 0.00252 0.00000 0.02633 0.02650 1.76215 A28 2.09084 -0.00367 0.00000 -0.01658 -0.01652 2.07432 A29 2.08369 0.00072 0.00000 0.00587 0.00609 2.08979 A30 1.99266 0.00017 0.00000 0.00908 0.00881 2.00147 D1 1.12840 -0.00014 0.00000 -0.00073 -0.00101 1.12739 D2 -1.63479 -0.00024 0.00000 -0.00452 -0.00491 -1.63970 D3 3.08728 0.00159 0.00000 -0.01728 -0.01689 3.07039 D4 0.32409 0.00149 0.00000 -0.02107 -0.02080 0.30330 D5 -0.58709 -0.00444 0.00000 -0.01303 -0.01303 -0.60013 D6 2.93290 -0.00455 0.00000 -0.01682 -0.01694 2.91596 D7 0.04835 -0.00278 0.00000 -0.04234 -0.04207 0.00628 D8 -2.06746 -0.00015 0.00000 -0.02263 -0.02242 -2.08988 D9 2.21458 -0.00140 0.00000 -0.03614 -0.03619 2.17840 D10 -2.16023 -0.00015 0.00000 -0.00719 -0.00683 -2.16706 D11 2.00714 0.00248 0.00000 0.01252 0.01282 2.01996 D12 0.00600 0.00122 0.00000 -0.00098 -0.00095 0.00505 D13 2.13726 -0.00225 0.00000 -0.03552 -0.03560 2.10166 D14 0.02144 0.00038 0.00000 -0.01581 -0.01595 0.00550 D15 -1.97970 -0.00088 0.00000 -0.02931 -0.02971 -2.00941 D16 -1.11295 -0.00114 0.00000 -0.01619 -0.01627 -1.12922 D17 -3.05042 0.00105 0.00000 -0.01782 -0.01821 -3.06863 D18 0.62396 -0.00373 0.00000 -0.02067 -0.02080 0.60315 D19 1.65246 -0.00097 0.00000 -0.01437 -0.01434 1.63812 D20 -0.28501 0.00122 0.00000 -0.01599 -0.01628 -0.30129 D21 -2.89382 -0.00356 0.00000 -0.01884 -0.01887 -2.91269 D22 0.00334 0.00065 0.00000 -0.00152 -0.00190 0.00144 D23 2.09501 0.00103 0.00000 0.00273 0.00238 2.09739 D24 -2.14916 -0.00061 0.00000 -0.01953 -0.01949 -2.16865 D25 2.15073 0.00101 0.00000 0.01953 0.01897 2.16970 D26 -2.04078 0.00138 0.00000 0.02377 0.02325 -2.01753 D27 -0.00176 -0.00026 0.00000 0.00152 0.00138 -0.00038 D28 -2.10116 -0.00011 0.00000 0.00378 0.00383 -2.09733 D29 -0.00949 0.00027 0.00000 0.00803 0.00811 -0.00138 D30 2.02953 -0.00137 0.00000 -0.01423 -0.01376 2.01577 D31 1.11744 0.00064 0.00000 0.01334 0.01306 1.13050 D32 -1.66184 0.00057 0.00000 0.02164 0.02146 -1.64037 D33 -0.61678 0.00386 0.00000 0.01663 0.01648 -0.60030 D34 2.88713 0.00378 0.00000 0.02493 0.02488 2.91201 D35 3.06237 -0.00140 0.00000 0.00926 0.00921 3.07158 D36 0.28310 -0.00148 0.00000 0.01756 0.01762 0.30071 D37 -1.17489 0.00067 0.00000 0.03927 0.03919 -1.13570 D38 0.56750 0.00392 0.00000 0.02580 0.02594 0.59345 D39 -3.10173 -0.00187 0.00000 0.02506 0.02516 -3.07657 D40 1.60366 0.00062 0.00000 0.03165 0.03148 1.63514 D41 -2.93713 0.00387 0.00000 0.01819 0.01823 -2.91890 D42 -0.32318 -0.00193 0.00000 0.01745 0.01746 -0.30572 Item Value Threshold Converged? Maximum Force 0.017125 0.000450 NO RMS Force 0.003716 0.000300 NO Maximum Displacement 0.152601 0.001800 NO RMS Displacement 0.045263 0.001200 NO Predicted change in Energy=-1.194155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500832 2.994876 0.002587 2 6 0 0.823441 1.786750 0.591211 3 6 0 0.505470 0.581248 -0.002113 4 6 0 -1.639695 0.581492 0.001351 5 6 0 -1.955867 1.787937 0.593972 6 6 0 -1.634817 2.992956 -0.001122 7 1 0 0.704397 3.912216 0.522420 8 1 0 1.001318 1.784084 1.652840 9 1 0 -2.132982 1.789116 1.655609 10 1 0 -1.656877 3.063959 -1.072737 11 1 0 -1.840795 3.912790 0.513497 12 1 0 0.524588 3.071820 -1.068681 13 1 0 0.712210 -0.335661 0.517214 14 1 0 0.531518 0.505842 -1.073425 15 1 0 -1.668405 0.507573 -1.069934 16 1 0 -1.845705 -0.335446 0.520924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382072 0.000000 3 C 2.413638 1.380716 0.000000 4 C 3.225877 2.804929 2.145168 0.000000 5 C 2.800323 2.779310 2.805280 1.380824 0.000000 6 C 2.135654 2.801576 3.224464 2.411470 1.381767 7 H 1.073861 2.129908 3.377878 4.106093 3.405097 8 H 2.107093 1.076431 2.105125 3.338951 3.141044 9 H 3.335164 3.142195 3.341918 2.106718 1.076310 10 H 2.411805 3.248379 3.462057 2.704922 2.120271 11 H 2.566479 3.409434 4.107309 3.376430 2.129488 12 H 1.074290 2.120368 2.709406 3.468547 3.250450 13 H 3.376684 2.126612 1.073854 2.576575 3.410893 14 H 2.711832 2.120604 1.074278 2.423846 3.257463 15 H 3.470240 3.256531 2.423097 1.074215 2.119091 16 H 4.106819 3.410718 2.577192 1.073859 2.127493 6 7 8 9 10 6 C 0.000000 7 H 2.567306 0.000000 8 H 3.338588 2.427953 0.000000 9 H 2.107642 3.720536 3.134305 0.000000 10 H 1.074191 2.973160 4.016572 3.048897 0.000000 11 H 1.073943 2.545208 3.729222 2.428947 1.808446 12 H 2.410173 1.808370 3.048313 4.016187 2.181483 13 H 4.105715 4.247887 2.422096 3.729040 4.438236 14 H 3.468224 3.765633 3.047480 4.024174 3.366458 15 H 2.705663 4.444926 4.021243 3.047420 2.556413 16 H 3.375688 4.954357 3.725477 2.425656 3.759172 11 12 13 14 15 11 H 0.000000 12 H 2.967415 0.000000 13 H 4.956529 3.763135 0.000000 14 H 4.444489 2.565992 1.808565 0.000000 15 H 3.759318 3.374104 2.982852 2.199926 0.000000 16 H 4.248245 4.444614 2.557917 2.983438 1.809129 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 -1.067716 1.207257 0.176074 2 6 0 -1.390199 -0.000714 -0.412937 3 6 0 -1.072331 -1.206373 0.180126 4 6 0 1.072834 -1.206107 0.177079 5 6 0 1.389109 0.000499 -0.415158 6 6 0 1.067933 1.205356 0.180197 7 1 0 -1.271188 2.124734 -0.343553 8 1 0 -1.567870 -0.003097 -1.474601 9 1 0 1.566431 0.001965 -1.476760 10 1 0 1.089785 1.276072 1.251835 11 1 0 1.274002 2.125330 -0.334136 12 1 0 -1.091680 1.283913 1.247358 13 1 0 -1.278962 -2.123144 -0.339487 14 1 0 -1.098587 -1.282066 1.251413 15 1 0 1.101337 -1.280312 1.248349 16 1 0 1.278953 -2.122904 -0.342700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353719 3.7585817 2.3803251 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8389402786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602797095 A.U. after 12 cycles Convg = 0.6804D-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 -0.001000514 0.000054723 -0.000543906 2 6 0.000023784 -0.000207176 0.000280135 3 6 0.000781811 0.000175234 0.000068748 4 6 -0.000732960 0.000296442 0.000245494 5 6 -0.000247206 -0.000545977 -0.000272150 6 6 0.001043967 0.000520490 0.000073858 7 1 0.000296501 -0.000117367 0.000115626 8 1 0.000003140 0.000108426 -0.000009382 9 1 0.000023809 0.000065302 -0.000001652 10 1 -0.000544666 -0.000034759 0.000008662 11 1 -0.000179932 -0.000095401 0.000056858 12 1 0.000512935 0.000020316 0.000047641 13 1 -0.000094518 -0.000126701 -0.000034423 14 1 -0.000374547 0.000099295 0.000012865 15 1 0.000351116 -0.000112269 -0.000011952 16 1 0.000137279 -0.000100578 -0.000036422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043967 RMS 0.000342671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370355 RMS 0.000138277 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06718 0.00565 0.01308 0.02416 0.02459 Eigenvalues --- 0.03653 0.04381 0.04624 0.05500 0.05764 Eigenvalues --- 0.06048 0.06399 0.06753 0.06893 0.07166 Eigenvalues --- 0.07847 0.07916 0.08005 0.08277 0.08701 Eigenvalues --- 0.09023 0.09936 0.11815 0.14937 0.15012 Eigenvalues --- 0.16033 0.19291 0.22082 0.36436 0.36442 Eigenvalues --- 0.36698 0.36700 0.36701 0.36708 0.36726 Eigenvalues --- 0.36736 0.36739 0.36742 0.43666 0.43953 Eigenvalues --- 0.46390 0.488401000.000001000.000001000.00000 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: R7 R2 D6 D5 D38 1 0.57846 -0.52936 -0.13698 -0.13634 0.12927 R10 R13 D21 R5 D41 1 -0.12772 0.12407 -0.12400 -0.12354 0.12297 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01382 0.11350 0.00075 -0.06718 2 R2 -0.60707 -0.52936 -0.00007 0.00565 3 R3 0.00175 0.01158 0.00018 0.01308 4 R4 0.00145 -0.00237 0.00001 0.02416 5 R5 -0.03559 -0.12354 0.00004 0.02459 6 R6 0.00000 -0.00484 -0.00019 0.03653 7 R7 0.60875 0.57846 0.00025 0.04381 8 R8 -0.00174 -0.00067 -0.00027 0.04624 9 R9 -0.00144 -0.00589 -0.00004 0.05500 10 R10 -0.01353 -0.12772 -0.00009 0.05764 11 R11 -0.00144 -0.00458 -0.00008 0.06048 12 R12 -0.00174 -0.00086 0.00018 0.06399 13 R13 0.03527 0.12407 -0.00002 0.06753 14 R14 0.00000 -0.00022 -0.00006 0.06893 15 R15 0.00145 0.00167 0.00014 0.07166 16 R16 0.00175 0.00372 -0.00029 0.07847 17 A1 0.10464 0.09371 0.00062 0.07916 18 A2 0.01387 -0.04206 -0.00013 0.08005 19 A3 0.05956 -0.01005 0.00013 0.08277 20 A4 -0.04453 -0.00399 0.00026 0.08701 21 A5 -0.01303 0.11676 0.00036 0.09023 22 A6 -0.10297 -0.05255 -0.00002 0.09936 23 A7 0.04310 0.00781 0.00004 0.11815 24 A8 -0.01549 -0.01582 0.00006 0.14937 25 A9 -0.02889 0.00775 0.00004 0.15012 26 A10 -0.13023 -0.10232 0.00015 0.16033 27 A11 0.03468 0.03861 -0.00009 0.19291 28 A12 -0.02071 0.04125 0.00005 0.22082 29 A13 0.05960 -0.00135 -0.00001 0.36436 30 A14 -0.00308 -0.09601 0.00001 0.36442 31 A15 0.02558 0.02207 -0.00002 0.36698 32 A16 -0.10466 -0.09814 -0.00002 0.36700 33 A17 0.01251 -0.10197 0.00002 0.36701 34 A18 0.04491 0.00328 -0.00001 0.36708 35 A19 -0.05939 0.04749 -0.00005 0.36726 36 A20 -0.01328 0.03209 0.00001 0.36736 37 A21 0.10206 0.02101 0.00003 0.36739 38 A22 -0.04329 0.00859 -0.00006 0.36742 39 A23 0.01590 -0.00164 0.00009 0.43666 40 A24 0.02879 -0.00886 -0.00026 0.43953 41 A25 0.13010 0.09755 0.00011 0.46390 42 A26 0.00359 0.10999 0.00010 0.48840 43 A27 -0.06003 0.00154 0.000001000.00000 44 A28 0.02051 -0.04533 0.000001000.00000 45 A29 -0.03374 -0.03771 0.000001000.00000 46 A30 -0.02620 -0.02294 0.000001000.00000 47 D1 0.04092 0.05485 0.000001000.00000 48 D2 0.05148 0.05421 0.000001000.00000 49 D3 0.06603 0.09595 0.000001000.00000 50 D4 0.07659 0.09531 0.000001000.00000 51 D5 -0.02553 -0.13634 0.000001000.00000 52 D6 -0.01497 -0.13698 0.000001000.00000 53 D7 0.04710 -0.00256 0.000001000.00000 54 D8 0.00335 -0.00317 0.000001000.00000 55 D9 0.03641 -0.00459 0.000001000.00000 56 D10 0.00871 0.00794 0.000001000.00000 57 D11 -0.03504 0.00733 0.000001000.00000 58 D12 -0.00197 0.00591 0.000001000.00000 59 D13 0.12235 0.03597 0.000001000.00000 60 D14 0.07860 0.03536 0.000001000.00000 61 D15 0.11166 0.03394 0.000001000.00000 62 D16 0.07706 0.04209 0.000001000.00000 63 D17 0.07767 0.09708 0.000001000.00000 64 D18 -0.01145 -0.11984 0.000001000.00000 65 D19 0.06922 0.03793 0.000001000.00000 66 D20 0.06983 0.09292 0.000001000.00000 67 D21 -0.01929 -0.12400 0.000001000.00000 68 D22 -0.04648 0.00308 0.000001000.00000 69 D23 -0.12205 0.00692 0.000001000.00000 70 D24 -0.00896 0.00548 0.000001000.00000 71 D25 -0.03504 0.00443 0.000001000.00000 72 D26 -0.11061 0.00827 0.000001000.00000 73 D27 0.00248 0.00683 0.000001000.00000 74 D28 -0.00223 0.00493 0.000001000.00000 75 D29 -0.07779 0.00877 0.000001000.00000 76 D30 0.03529 0.00733 0.000001000.00000 77 D31 -0.04149 -0.05614 0.000001000.00000 78 D32 -0.05232 -0.04838 0.000001000.00000 79 D33 0.02543 0.10781 0.000001000.00000 80 D34 0.01461 0.11557 0.000001000.00000 81 D35 -0.06536 -0.10573 0.000001000.00000 82 D36 -0.07619 -0.09797 0.000001000.00000 83 D37 -0.07773 -0.04463 0.000001000.00000 84 D38 0.01085 0.12927 0.000001000.00000 85 D39 -0.07853 -0.09734 0.000001000.00000 86 D40 -0.06952 -0.05092 0.000001000.00000 87 D41 0.01906 0.12297 0.000001000.00000 88 D42 -0.07031 -0.10364 0.000001000.00000 RFO step: Lambda0=8.299667431D-06 Lambda=-1.74823559D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00346863 RMS(Int)= 0.00000510 Iteration 2 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61174 0.00016 0.00000 -0.00127 -0.00127 2.61047 R2 4.03580 -0.00004 0.00000 0.00988 0.00988 4.04568 R3 2.02930 0.00001 0.00000 0.00008 0.00008 2.02938 R4 2.03011 -0.00003 0.00000 -0.00015 -0.00015 2.02996 R5 2.60918 -0.00014 0.00000 0.00120 0.00120 2.61037 R6 2.03416 -0.00001 0.00000 -0.00014 -0.00014 2.03402 R7 4.05378 0.00019 0.00000 -0.00957 -0.00957 4.04421 R8 2.02929 0.00007 0.00000 0.00017 0.00017 2.02946 R9 2.03009 -0.00003 0.00000 -0.00012 -0.00012 2.02997 R10 2.60938 -0.00021 0.00000 0.00102 0.00102 2.61040 R11 2.02997 0.00001 0.00000 0.00004 0.00004 2.03001 R12 2.02930 0.00004 0.00000 0.00010 0.00010 2.02940 R13 2.61116 0.00035 0.00000 -0.00079 -0.00079 2.61037 R14 2.03393 -0.00001 0.00000 0.00009 0.00009 2.03402 R15 2.02993 0.00000 0.00000 0.00011 0.00011 2.03004 R16 2.02946 -0.00002 0.00000 -0.00013 -0.00013 2.02933 A1 1.80635 0.00000 0.00000 -0.00195 -0.00196 1.80439 A2 2.09014 -0.00025 0.00000 -0.00190 -0.00190 2.08824 A3 2.07390 -0.00001 0.00000 0.00025 0.00026 2.07416 A4 1.76315 0.00018 0.00000 0.00097 0.00097 1.76412 A5 1.59124 0.00032 0.00000 0.00287 0.00287 1.59411 A6 2.00132 0.00002 0.00000 0.00092 0.00091 2.00223 A7 2.12520 -0.00003 0.00000 -0.00132 -0.00132 2.12388 A8 2.04967 -0.00005 0.00000 -0.00001 -0.00001 2.04966 A9 2.04846 0.00009 0.00000 0.00164 0.00164 2.05010 A10 1.80236 0.00005 0.00000 0.00231 0.00231 1.80467 A11 2.08672 0.00008 0.00000 0.00162 0.00162 2.08834 A12 2.07629 0.00003 0.00000 -0.00165 -0.00165 2.07464 A13 1.76383 -0.00010 0.00000 -0.00055 -0.00055 1.76328 A14 1.59666 -0.00022 0.00000 -0.00187 -0.00187 1.59480 A15 2.00168 0.00002 0.00000 -0.00011 -0.00011 2.00157 A16 1.80263 -0.00007 0.00000 0.00177 0.00177 1.80440 A17 1.59591 -0.00019 0.00000 -0.00102 -0.00102 1.59489 A18 1.76453 -0.00007 0.00000 -0.00114 -0.00114 1.76339 A19 2.07374 0.00011 0.00000 0.00086 0.00087 2.07461 A20 2.08801 0.00010 0.00000 0.00038 0.00037 2.08839 A21 2.00274 -0.00005 0.00000 -0.00114 -0.00114 2.00160 A22 2.12224 0.00009 0.00000 0.00151 0.00151 2.12374 A23 2.05101 -0.00003 0.00000 -0.00080 -0.00080 2.05020 A24 2.05114 -0.00008 0.00000 -0.00137 -0.00137 2.04977 A25 1.80532 -0.00001 0.00000 -0.00122 -0.00123 1.80409 A26 1.59301 0.00031 0.00000 0.00147 0.00148 1.59448 A27 1.76215 0.00014 0.00000 0.00159 0.00160 1.76375 A28 2.07432 -0.00018 0.00000 0.00001 0.00001 2.07433 A29 2.08979 -0.00005 0.00000 -0.00139 -0.00139 2.08840 A30 2.00147 0.00002 0.00000 0.00058 0.00058 2.00205 D1 1.12739 0.00007 0.00000 0.00222 0.00221 1.12961 D2 -1.63970 0.00003 0.00000 0.00092 0.00092 -1.63878 D3 3.07039 0.00018 0.00000 0.00113 0.00113 3.07152 D4 0.30330 0.00013 0.00000 -0.00017 -0.00017 0.30313 D5 -0.60013 -0.00031 0.00000 -0.00012 -0.00012 -0.60024 D6 2.91596 -0.00035 0.00000 -0.00141 -0.00141 2.91455 D7 0.00628 -0.00017 0.00000 -0.00578 -0.00578 0.00050 D8 -2.08988 -0.00006 0.00000 -0.00602 -0.00602 -2.09590 D9 2.17840 -0.00017 0.00000 -0.00713 -0.00713 2.17127 D10 -2.16706 0.00003 0.00000 -0.00331 -0.00330 -2.17037 D11 2.01996 0.00014 0.00000 -0.00354 -0.00354 2.01642 D12 0.00505 0.00003 0.00000 -0.00465 -0.00465 0.00040 D13 2.10166 -0.00008 0.00000 -0.00501 -0.00501 2.09665 D14 0.00550 0.00002 0.00000 -0.00524 -0.00524 0.00026 D15 -2.00941 -0.00008 0.00000 -0.00635 -0.00636 -2.01577 D16 -1.12922 -0.00002 0.00000 -0.00076 -0.00076 -1.12998 D17 -3.06863 0.00003 0.00000 -0.00247 -0.00247 -3.07110 D18 0.60315 -0.00025 0.00000 -0.00215 -0.00215 0.60101 D19 1.63812 -0.00001 0.00000 0.00019 0.00019 1.63832 D20 -0.30129 0.00005 0.00000 -0.00151 -0.00151 -0.30280 D21 -2.91269 -0.00023 0.00000 -0.00119 -0.00119 -2.91388 D22 0.00144 -0.00001 0.00000 -0.00143 -0.00144 0.00000 D23 2.09739 0.00004 0.00000 -0.00053 -0.00054 2.09685 D24 -2.16865 -0.00006 0.00000 -0.00207 -0.00207 -2.17072 D25 2.16970 0.00006 0.00000 0.00104 0.00104 2.17074 D26 -2.01753 0.00011 0.00000 0.00194 0.00194 -2.01559 D27 -0.00038 0.00000 0.00000 0.00040 0.00040 0.00002 D28 -2.09733 0.00002 0.00000 0.00044 0.00044 -2.09690 D29 -0.00138 0.00007 0.00000 0.00134 0.00134 -0.00004 D30 2.01577 -0.00004 0.00000 -0.00020 -0.00020 2.01557 D31 1.13050 -0.00003 0.00000 0.00006 0.00006 1.13056 D32 -1.64037 0.00003 0.00000 0.00239 0.00239 -1.63798 D33 -0.60030 0.00020 0.00000 -0.00007 -0.00007 -0.60037 D34 2.91201 0.00026 0.00000 0.00226 0.00226 2.91427 D35 3.07158 -0.00012 0.00000 0.00006 0.00006 3.07164 D36 0.30071 -0.00006 0.00000 0.00239 0.00239 0.30310 D37 -1.13570 0.00007 0.00000 0.00506 0.00506 -1.13064 D38 0.59345 0.00037 0.00000 0.00608 0.00608 0.59953 D39 -3.07657 -0.00008 0.00000 0.00460 0.00460 -3.07197 D40 1.63514 0.00002 0.00000 0.00285 0.00285 1.63799 D41 -2.91890 0.00032 0.00000 0.00387 0.00387 -2.91502 D42 -0.30572 -0.00013 0.00000 0.00239 0.00239 -0.30334 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.011307 0.001800 NO RMS Displacement 0.003469 0.001200 NO Predicted change in Energy=-4.592110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503429 2.994059 0.000281 2 6 0 0.823217 1.787509 0.592092 3 6 0 0.502971 0.581341 -0.000135 4 6 0 -1.637133 0.581380 0.000233 5 6 0 -1.956773 1.787648 0.592611 6 6 0 -1.637452 2.993971 0.000205 7 1 0 0.709689 3.911410 0.519114 8 1 0 1.001116 1.787521 1.653646 9 1 0 -2.133892 1.787879 1.654298 10 1 0 -1.662861 3.068117 -1.071182 11 1 0 -1.843434 3.911556 0.518680 12 1 0 0.528508 3.068478 -1.071054 13 1 0 0.708488 -0.336360 0.518465 14 1 0 0.528566 0.506609 -1.071442 15 1 0 -1.663197 0.506694 -1.071087 16 1 0 -1.842612 -0.336259 0.518891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381401 0.000000 3 C 2.412718 1.381351 0.000000 4 C 3.225372 2.803277 2.140104 0.000000 5 C 2.803369 2.779990 2.803010 1.381364 0.000000 6 C 2.140881 2.803707 3.225243 2.412591 1.381349 7 H 1.073901 2.128185 3.376642 4.106813 3.409661 8 H 2.106429 1.076358 2.106658 3.338998 3.142436 9 H 3.338578 3.142097 3.338552 2.106737 1.076359 10 H 2.417918 3.253770 3.467279 2.707851 2.119952 11 H 2.572606 3.409984 4.106716 3.376599 2.128215 12 H 1.074209 2.119856 2.708020 3.467465 3.253449 13 H 3.376722 2.128239 1.073945 2.571526 3.408890 14 H 2.708621 2.120110 1.074215 2.417505 3.253774 15 H 3.468296 3.254059 2.417601 1.074237 2.120123 16 H 4.106565 3.409163 2.571602 1.073913 2.128250 6 7 8 9 10 6 C 0.000000 7 H 2.572942 0.000000 8 H 3.339376 2.425489 0.000000 9 H 2.106451 3.726122 3.135008 0.000000 10 H 1.074250 2.978116 4.020123 3.047806 0.000000 11 H 1.073875 2.553123 3.727081 2.425695 1.808773 12 H 2.417546 1.808865 3.047655 4.019434 2.191368 13 H 4.106475 4.247770 2.425930 3.725807 4.443055 14 H 3.468001 3.762358 3.047973 4.019949 3.371005 15 H 2.708297 4.444256 4.020354 3.048067 2.561423 16 H 3.376619 4.955495 3.726244 2.426098 3.761705 11 12 13 14 15 11 H 0.000000 12 H 2.977271 0.000000 13 H 4.955512 3.761900 0.000000 14 H 4.443933 2.561869 1.808527 0.000000 15 H 3.762038 3.371395 2.976963 2.191763 0.000000 16 H 4.247815 4.443239 2.551100 2.976923 1.808533 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 -1.070508 1.206319 0.178199 2 6 0 -1.390175 -0.000263 -0.413612 3 6 0 -1.069808 -1.206398 0.178614 4 6 0 1.070295 -1.206145 0.178246 5 6 0 1.389815 0.000155 -0.414132 6 6 0 1.070373 1.206446 0.178274 7 1 0 -1.276860 2.123649 -0.340634 8 1 0 -1.568074 -0.000269 -1.475167 9 1 0 1.566934 0.000403 -1.475818 10 1 0 1.095774 1.280595 1.249661 11 1 0 1.276263 2.124052 -0.340201 12 1 0 -1.095594 1.280736 1.249533 13 1 0 -1.275234 -2.124120 -0.339985 14 1 0 -1.095396 -1.281133 1.249921 15 1 0 1.096367 -1.280828 1.249566 16 1 0 1.275866 -2.123764 -0.340412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353272 3.7577313 2.3798550 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8272165530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802234 A.U. after 10 cycles Convg = 0.7042D-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 0.000018489 -0.000119225 -0.000026208 2 6 -0.000022890 0.000192927 0.000079854 3 6 -0.000153643 -0.000170668 -0.000031128 4 6 0.000174455 -0.000128870 -0.000023265 5 6 -0.000026161 0.000152180 0.000024226 6 6 0.000028449 -0.000063602 -0.000018821 7 1 0.000008439 0.000019719 -0.000020350 8 1 -0.000005223 -0.000034086 0.000013614 9 1 -0.000002783 -0.000033759 0.000004314 10 1 -0.000032121 0.000031505 0.000017404 11 1 -0.000019837 0.000027485 0.000005681 12 1 0.000032652 0.000060411 -0.000012840 13 1 0.000062875 0.000025352 -0.000004027 14 1 0.000031811 0.000017366 -0.000019608 15 1 -0.000042430 0.000018598 -0.000000863 16 1 -0.000052082 0.000004666 0.000012016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192927 RMS 0.000066682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134138 RMS 0.000027662 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06931 0.00488 0.01226 0.02353 0.02466 Eigenvalues --- 0.02915 0.04339 0.04578 0.05262 0.05465 Eigenvalues --- 0.05919 0.06404 0.06784 0.06873 0.07155 Eigenvalues --- 0.07801 0.07961 0.08079 0.08265 0.08716 Eigenvalues --- 0.09047 0.09927 0.11809 0.14934 0.15012 Eigenvalues --- 0.16002 0.19288 0.22062 0.36437 0.36442 Eigenvalues --- 0.36696 0.36699 0.36700 0.36707 0.36725 Eigenvalues --- 0.36738 0.36740 0.36741 0.43666 0.43992 Eigenvalues --- 0.46392 0.488581000.000001000.000001000.00000 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: R7 R2 R10 R5 D21 1 0.58268 -0.52810 -0.13232 -0.13037 -0.12832 D5 D6 D18 R13 D34 1 -0.12735 -0.12706 -0.12245 0.12162 0.11910 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01358 0.11255 -0.00008 -0.06931 2 R2 -0.60798 -0.52810 0.00000 0.00488 3 R3 0.00174 0.01015 0.00002 0.01226 4 R4 0.00144 -0.00259 0.00001 0.02353 5 R5 -0.03555 -0.13037 -0.00001 0.02466 6 R6 0.00000 -0.00506 -0.00002 0.02915 7 R7 0.60786 0.58268 0.00000 0.04339 8 R8 -0.00174 -0.00132 -0.00003 0.04578 9 R9 -0.00144 -0.00637 -0.00001 0.05262 10 R10 -0.01358 -0.13232 0.00003 0.05465 11 R11 -0.00144 -0.00483 0.00006 0.05919 12 R12 -0.00174 -0.00251 0.00000 0.06404 13 R13 0.03555 0.12162 0.00000 0.06784 14 R14 0.00000 -0.00093 -0.00001 0.06873 15 R15 0.00144 0.00213 -0.00005 0.07155 16 R16 0.00174 0.00220 0.00006 0.07801 17 A1 0.10469 0.09487 0.00004 0.07961 18 A2 0.01345 -0.03799 0.00006 0.08079 19 A3 0.05954 -0.01412 0.00004 0.08265 20 A4 -0.04465 -0.00859 0.00001 0.08716 21 A5 -0.01287 0.10577 -0.00004 0.09047 22 A6 -0.10247 -0.04579 0.00001 0.09927 23 A7 0.04338 0.00721 0.00002 0.11809 24 A8 -0.01576 -0.01767 -0.00006 0.14934 25 A9 -0.02897 0.00975 0.00004 0.15012 26 A10 -0.13019 -0.10128 0.00001 0.16002 27 A11 0.03414 0.03951 0.00000 0.19288 28 A12 -0.02047 0.04560 0.00006 0.22062 29 A13 0.05984 -0.00935 0.00001 0.36437 30 A14 -0.00338 -0.10191 0.00000 0.36442 31 A15 0.02592 0.02331 0.00000 0.36696 32 A16 -0.10471 -0.09731 0.00001 0.36699 33 A17 0.01291 -0.10817 -0.00001 0.36700 34 A18 0.04469 -0.00400 0.00002 0.36707 35 A19 -0.05945 0.04904 0.00000 0.36725 36 A20 -0.01357 0.03438 -0.00001 0.36738 37 A21 0.10251 0.02345 0.00002 0.36740 38 A22 -0.04340 0.00333 0.00003 0.36741 39 A23 0.01577 0.00510 -0.00001 0.43666 40 A24 0.02897 -0.00912 0.00012 0.43992 41 A25 0.13022 0.09864 0.00002 0.46392 42 A26 0.00342 0.09922 0.00010 0.48858 43 A27 -0.05985 -0.00391 0.000001000.00000 44 A28 0.02055 -0.04541 0.000001000.00000 45 A29 -0.03421 -0.03381 0.000001000.00000 46 A30 -0.02589 -0.01972 0.000001000.00000 47 D1 0.04113 0.05021 0.000001000.00000 48 D2 0.05189 0.05049 0.000001000.00000 49 D3 0.06556 0.08812 0.000001000.00000 50 D4 0.07632 0.08840 0.000001000.00000 51 D5 -0.02556 -0.12735 0.000001000.00000 52 D6 -0.01480 -0.12706 0.000001000.00000 53 D7 0.04655 0.00382 0.000001000.00000 54 D8 0.00266 0.00618 0.000001000.00000 55 D9 0.03560 0.00427 0.000001000.00000 56 D10 0.00869 0.01140 0.000001000.00000 57 D11 -0.03520 0.01376 0.000001000.00000 58 D12 -0.00226 0.01186 0.000001000.00000 59 D13 0.12208 0.03528 0.000001000.00000 60 D14 0.07819 0.03764 0.000001000.00000 61 D15 0.11113 0.03573 0.000001000.00000 62 D16 0.07740 0.04408 0.000001000.00000 63 D17 0.07815 0.10812 0.000001000.00000 64 D18 -0.01110 -0.12245 0.000001000.00000 65 D19 0.06933 0.03822 0.000001000.00000 66 D20 0.07008 0.10226 0.000001000.00000 67 D21 -0.01917 -0.12832 0.000001000.00000 68 D22 -0.04663 0.00344 0.000001000.00000 69 D23 -0.12218 0.00707 0.000001000.00000 70 D24 -0.00873 0.00604 0.000001000.00000 71 D25 -0.03568 0.00265 0.000001000.00000 72 D26 -0.11123 0.00628 0.000001000.00000 73 D27 0.00221 0.00525 0.000001000.00000 74 D28 -0.00271 0.00227 0.000001000.00000 75 D29 -0.07826 0.00591 0.000001000.00000 76 D30 0.03519 0.00488 0.000001000.00000 77 D31 -0.04119 -0.05538 0.000001000.00000 78 D32 -0.05192 -0.05136 0.000001000.00000 79 D33 0.02558 0.11508 0.000001000.00000 80 D34 0.01484 0.11910 0.000001000.00000 81 D35 -0.06562 -0.11240 0.000001000.00000 82 D36 -0.07635 -0.10839 0.000001000.00000 83 D37 -0.07736 -0.04820 0.000001000.00000 84 D38 0.01110 0.11355 0.000001000.00000 85 D39 -0.07811 -0.09659 0.000001000.00000 86 D40 -0.06931 -0.04932 0.000001000.00000 87 D41 0.01915 0.11243 0.000001000.00000 88 D42 -0.07006 -0.09771 0.000001000.00000 RFO step: Lambda0=9.821239416D-08 Lambda=-4.74648525D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037389 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 -0.00002 0.00000 0.00009 0.00009 2.61056 R2 4.04568 0.00002 0.00000 -0.00082 -0.00082 4.04486 R3 2.02938 0.00001 0.00000 0.00005 0.00005 2.02943 R4 2.02996 0.00002 0.00000 0.00004 0.00004 2.03001 R5 2.61037 0.00013 0.00000 0.00010 0.00010 2.61047 R6 2.03402 0.00001 0.00000 0.00002 0.00002 2.03404 R7 4.04421 -0.00004 0.00000 0.00071 0.00071 4.04492 R8 2.02946 -0.00001 0.00000 -0.00004 -0.00004 2.02943 R9 2.02997 0.00002 0.00000 0.00004 0.00004 2.03001 R10 2.61040 0.00011 0.00000 0.00006 0.00006 2.61046 R11 2.03001 0.00000 0.00000 -0.00001 -0.00001 2.03000 R12 2.02940 0.00001 0.00000 0.00003 0.00003 2.02943 R13 2.61037 -0.00001 0.00000 0.00017 0.00017 2.61054 R14 2.03402 0.00000 0.00000 0.00002 0.00002 2.03404 R15 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03000 R16 2.02933 0.00003 0.00000 0.00009 0.00009 2.02942 A1 1.80439 -0.00002 0.00000 -0.00003 -0.00003 1.80436 A2 2.08824 0.00000 0.00000 -0.00007 -0.00007 2.08816 A3 2.07416 0.00003 0.00000 0.00026 0.00026 2.07442 A4 1.76412 0.00000 0.00000 0.00000 0.00000 1.76412 A5 1.59411 0.00003 0.00000 0.00070 0.00070 1.59481 A6 2.00223 -0.00003 0.00000 -0.00052 -0.00052 2.00171 A7 2.12388 0.00003 0.00000 -0.00003 -0.00003 2.12385 A8 2.04966 0.00003 0.00000 0.00026 0.00026 2.04992 A9 2.05010 -0.00005 0.00000 -0.00016 -0.00016 2.04994 A10 1.80467 -0.00002 0.00000 -0.00033 -0.00033 1.80434 A11 2.08834 -0.00002 0.00000 -0.00010 -0.00010 2.08824 A12 2.07464 -0.00001 0.00000 -0.00020 -0.00020 2.07444 A13 1.76328 0.00004 0.00000 0.00057 0.00057 1.76385 A14 1.59480 0.00004 0.00000 0.00022 0.00022 1.59502 A15 2.00157 0.00001 0.00000 0.00008 0.00008 2.00166 A16 1.80440 -0.00001 0.00000 -0.00017 -0.00017 1.80423 A17 1.59489 0.00003 0.00000 0.00022 0.00022 1.59511 A18 1.76339 0.00003 0.00000 0.00046 0.00046 1.76385 A19 2.07461 -0.00002 0.00000 -0.00009 -0.00009 2.07452 A20 2.08839 -0.00002 0.00000 -0.00019 -0.00019 2.08819 A21 2.00160 0.00001 0.00000 0.00003 0.00003 2.00163 A22 2.12374 0.00003 0.00000 0.00023 0.00023 2.12397 A23 2.05020 -0.00005 0.00000 -0.00038 -0.00038 2.04982 A24 2.04977 0.00002 0.00000 0.00008 0.00008 2.04985 A25 1.80409 -0.00001 0.00000 0.00013 0.00013 1.80423 A26 1.59448 0.00002 0.00000 0.00055 0.00055 1.59503 A27 1.76375 0.00001 0.00000 0.00017 0.00017 1.76392 A28 2.07433 0.00001 0.00000 0.00015 0.00015 2.07448 A29 2.08840 0.00000 0.00000 -0.00027 -0.00027 2.08813 A30 2.00205 -0.00002 0.00000 -0.00030 -0.00030 2.00175 D1 1.12961 0.00003 0.00000 0.00064 0.00064 1.13024 D2 -1.63878 0.00002 0.00000 0.00046 0.00046 -1.63832 D3 3.07152 0.00001 0.00000 0.00058 0.00058 3.07209 D4 0.30313 0.00000 0.00000 0.00040 0.00040 0.30353 D5 -0.60024 -0.00001 0.00000 -0.00026 -0.00026 -0.60050 D6 2.91455 -0.00002 0.00000 -0.00043 -0.00043 2.91412 D7 0.00050 -0.00001 0.00000 -0.00041 -0.00041 0.00009 D8 -2.09590 -0.00003 0.00000 -0.00075 -0.00075 -2.09665 D9 2.17127 -0.00002 0.00000 -0.00059 -0.00059 2.17068 D10 -2.17037 0.00000 0.00000 -0.00031 -0.00031 -2.17068 D11 2.01642 -0.00001 0.00000 -0.00065 -0.00065 2.01577 D12 0.00040 -0.00001 0.00000 -0.00049 -0.00049 -0.00009 D13 2.09665 0.00002 0.00000 0.00006 0.00006 2.09671 D14 0.00026 0.00001 0.00000 -0.00028 -0.00028 -0.00003 D15 -2.01577 0.00002 0.00000 -0.00012 -0.00012 -2.01589 D16 -1.12998 -0.00003 0.00000 -0.00036 -0.00036 -1.13035 D17 -3.07110 -0.00005 0.00000 -0.00079 -0.00079 -3.07189 D18 0.60101 0.00000 0.00000 -0.00036 -0.00036 0.60064 D19 1.63832 0.00000 0.00000 -0.00010 -0.00010 1.63821 D20 -0.30280 -0.00003 0.00000 -0.00053 -0.00053 -0.30333 D21 -2.91388 0.00002 0.00000 -0.00010 -0.00010 -2.91398 D22 0.00000 0.00000 0.00000 0.00014 0.00014 0.00014 D23 2.09685 -0.00001 0.00000 0.00008 0.00008 2.09694 D24 -2.17072 0.00001 0.00000 0.00022 0.00022 -2.17050 D25 2.17074 -0.00001 0.00000 0.00013 0.00013 2.17087 D26 -2.01559 -0.00002 0.00000 0.00008 0.00008 -2.01552 D27 0.00002 0.00000 0.00000 0.00021 0.00021 0.00023 D28 -2.09690 0.00001 0.00000 0.00033 0.00033 -2.09656 D29 -0.00004 0.00000 0.00000 0.00028 0.00028 0.00024 D30 2.01557 0.00002 0.00000 0.00042 0.00042 2.01598 D31 1.13056 0.00001 0.00000 -0.00021 -0.00021 1.13035 D32 -1.63798 0.00000 0.00000 0.00000 0.00000 -1.63799 D33 -0.60037 -0.00002 0.00000 -0.00034 -0.00034 -0.60071 D34 2.91427 -0.00003 0.00000 -0.00014 -0.00014 2.91413 D35 3.07164 0.00004 0.00000 0.00016 0.00016 3.07181 D36 0.30310 0.00002 0.00000 0.00036 0.00036 0.30346 D37 -1.13064 -0.00001 0.00000 0.00018 0.00018 -1.13046 D38 0.59953 0.00002 0.00000 0.00096 0.00096 0.60049 D39 -3.07197 -0.00001 0.00000 0.00001 0.00001 -3.07196 D40 1.63799 -0.00001 0.00000 -0.00012 -0.00012 1.63787 D41 -2.91502 0.00002 0.00000 0.00066 0.00066 -2.91436 D42 -0.30334 -0.00001 0.00000 -0.00029 -0.00029 -0.30362 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001528 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-1.882176D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1409 5.7193 1.5526 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1401 1.5526 5.7193 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5089 1.3161 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3839 28.7689 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6472 121.8655 112.7417 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8405 121.8234 112.8451 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0765 144.2126 111.2015 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3359 96.5612 112.3188 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7193 116.3109 107.7095 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6894 124.8135 124.813 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.437 119.6733 115.5056 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4621 115.5054 119.6735 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3999 100.0 27.9605 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6532 112.7415 121.8656 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8679 112.8447 121.8234 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0286 111.2023 143.5906 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3752 112.318 97.3381 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6817 107.7101 116.3109 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3845 100.0 28.7689 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3804 112.3188 96.5612 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0348 111.2015 144.2126 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8664 112.8451 121.8234 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6556 112.7417 121.8655 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6832 107.7095 116.3109 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6815 124.813 124.8135 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4681 115.5056 119.6733 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.443 119.6735 115.5054 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3669 27.9605 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3572 97.3381 112.318 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0555 143.5906 111.2023 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8505 121.8234 112.8447 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6564 121.8656 112.7415 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7089 116.3109 107.7101 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7216 30.635 114.6557 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8954 -148.2966 -64.3171 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.985 179.1128 -127.1741 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.368 0.1812 53.8532 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3915 -1.0571 -4.8643 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9915 -179.9887 176.163 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0284 179.2139 179.01 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0862 26.1736 59.1074 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.4043 -131.8811 -61.6863 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.353 129.8097 59.7064 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5324 -23.2306 -60.1963 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0229 178.7146 179.01 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1292 -27.4865 -61.0866 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0146 179.4732 179.0108 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4949 21.4185 58.2171 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7433 -114.6538 -30.8957 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9611 127.1751 -179.1137 -DE/DX = -0.0001 ! ! D18 D(1,2,3,14) 34.4351 4.865 1.0558 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8686 64.3177 148.0372 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3492 -53.8535 -0.1808 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.953 -176.1635 179.9887 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0001 179.01 179.2139 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1408 -61.0866 -27.4865 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3733 59.7064 129.8097 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3742 -61.6863 -131.8811 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.485 58.2171 21.4185 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0009 179.01 178.7146 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1432 59.1074 26.1736 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0025 179.0108 179.4732 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4834 -60.1963 -23.2306 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7762 114.6557 30.635 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8496 -64.3171 -148.2966 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3986 -4.8643 -1.0571 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9756 176.163 -179.9887 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9921 -127.1741 179.1128 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3663 53.8532 0.1812 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.781 -30.8957 -114.6538 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3506 1.0558 4.865 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0107 -179.1137 127.1751 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8499 148.0372 64.3177 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.0185 179.9887 -176.1635 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3798 -0.1808 -53.8535 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503429 2.994059 0.000281 2 6 0 0.823217 1.787509 0.592092 3 6 0 0.502971 0.581341 -0.000135 4 6 0 -1.637133 0.581380 0.000233 5 6 0 -1.956773 1.787648 0.592611 6 6 0 -1.637452 2.993971 0.000205 7 1 0 0.709689 3.911410 0.519114 8 1 0 1.001116 1.787521 1.653646 9 1 0 -2.133892 1.787879 1.654298 10 1 0 -1.662861 3.068117 -1.071182 11 1 0 -1.843434 3.911556 0.518680 12 1 0 0.528508 3.068478 -1.071054 13 1 0 0.708488 -0.336360 0.518465 14 1 0 0.528566 0.506609 -1.071442 15 1 0 -1.663197 0.506694 -1.071087 16 1 0 -1.842612 -0.336259 0.518891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381401 0.000000 3 C 2.412718 1.381351 0.000000 4 C 3.225372 2.803277 2.140104 0.000000 5 C 2.803369 2.779990 2.803010 1.381364 0.000000 6 C 2.140881 2.803707 3.225243 2.412591 1.381349 7 H 1.073901 2.128185 3.376642 4.106813 3.409661 8 H 2.106429 1.076358 2.106658 3.338998 3.142436 9 H 3.338578 3.142097 3.338552 2.106737 1.076359 10 H 2.417918 3.253770 3.467279 2.707851 2.119952 11 H 2.572606 3.409984 4.106716 3.376599 2.128215 12 H 1.074209 2.119856 2.708020 3.467465 3.253449 13 H 3.376722 2.128239 1.073945 2.571526 3.408890 14 H 2.708621 2.120110 1.074215 2.417505 3.253774 15 H 3.468296 3.254059 2.417601 1.074237 2.120123 16 H 4.106565 3.409163 2.571602 1.073913 2.128250 6 7 8 9 10 6 C 0.000000 7 H 2.572942 0.000000 8 H 3.339376 2.425489 0.000000 9 H 2.106451 3.726122 3.135008 0.000000 10 H 1.074250 2.978116 4.020123 3.047806 0.000000 11 H 1.073875 2.553123 3.727081 2.425695 1.808773 12 H 2.417546 1.808865 3.047655 4.019434 2.191368 13 H 4.106475 4.247770 2.425930 3.725807 4.443055 14 H 3.468001 3.762358 3.047973 4.019949 3.371005 15 H 2.708297 4.444256 4.020354 3.048067 2.561423 16 H 3.376619 4.955495 3.726244 2.426098 3.761705 11 12 13 14 15 11 H 0.000000 12 H 2.977271 0.000000 13 H 4.955512 3.761900 0.000000 14 H 4.443933 2.561869 1.808527 0.000000 15 H 3.762038 3.371395 2.976963 2.191763 0.000000 16 H 4.247815 4.443239 2.551100 2.976923 1.808533 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 -1.070508 1.206319 0.178199 2 6 0 -1.390175 -0.000263 -0.413612 3 6 0 -1.069808 -1.206398 0.178614 4 6 0 1.070295 -1.206145 0.178246 5 6 0 1.389815 0.000155 -0.414132 6 6 0 1.070373 1.206446 0.178274 7 1 0 -1.276860 2.123649 -0.340634 8 1 0 -1.568074 -0.000269 -1.475167 9 1 0 1.566934 0.000403 -1.475818 10 1 0 1.095774 1.280595 1.249661 11 1 0 1.276263 2.124052 -0.340201 12 1 0 -1.095594 1.280736 1.249533 13 1 0 -1.275234 -2.124120 -0.339985 14 1 0 -1.095396 -1.281133 1.249921 15 1 0 1.096367 -1.280828 1.249566 16 1 0 1.275866 -2.123764 -0.340412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353272 3.7577313 2.3798550 ********************************************************************** 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 -- -11.16952 -11.16896 -11.16862 -11.16834 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03914 -0.94466 -0.87855 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66475 -0.62744 -0.61206 Alpha occ. eigenvalues -- -0.56351 -0.54069 -0.52286 -0.50449 -0.48518 Alpha occ. eigenvalues -- -0.47663 -0.31332 -0.29224 Alpha virt. eigenvalues -- 0.14576 0.17052 0.26437 0.28739 0.30575 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37641 0.38686 Alpha virt. eigenvalues -- 0.38928 0.42540 0.43029 0.48112 0.53560 Alpha virt. eigenvalues -- 0.59317 0.63310 0.84107 0.87173 0.96813 Alpha virt. eigenvalues -- 0.96895 0.98632 1.00483 1.01012 1.07042 Alpha virt. eigenvalues -- 1.08301 1.09465 1.12972 1.16183 1.18647 Alpha virt. eigenvalues -- 1.25688 1.25795 1.31752 1.32590 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37297 1.37387 1.40836 1.41341 Alpha virt. eigenvalues -- 1.43866 1.46711 1.47402 1.61225 1.78573 Alpha virt. eigenvalues -- 1.84862 1.86632 1.97382 2.11057 2.63454 Alpha virt. eigenvalues -- 2.69568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341928 0.439344 -0.105801 -0.020019 -0.032909 0.081035 2 C 0.439344 5.281846 0.439126 -0.032967 -0.085893 -0.032891 3 C -0.105801 0.439126 5.342045 0.081323 -0.032978 -0.020021 4 C -0.020019 -0.032967 0.081323 5.342094 0.439112 -0.105833 5 C -0.032909 -0.085893 -0.032978 0.439112 5.281801 0.439346 6 C 0.081035 -0.032891 -0.020021 -0.105833 0.439346 5.341937 7 H 0.392482 -0.044230 0.003245 0.000121 0.000416 -0.009463 8 H -0.043484 0.407755 -0.043445 0.000475 -0.000294 0.000471 9 H 0.000471 -0.000292 0.000475 -0.043424 0.407745 -0.043466 10 H -0.016263 -0.000074 0.000333 0.000917 -0.054348 0.395217 11 H -0.009467 0.000414 0.000120 0.003245 -0.044222 0.392479 12 H 0.395207 -0.054360 0.000920 0.000333 -0.000077 -0.016276 13 H 0.003246 -0.044217 0.392454 -0.009512 0.000419 0.000121 14 H 0.000910 -0.054290 0.395200 -0.016288 -0.000075 0.000332 15 H 0.000332 -0.000073 -0.016281 0.395207 -0.054293 0.000909 16 H 0.000120 0.000418 -0.009507 0.392459 -0.044216 0.003247 7 8 9 10 11 12 1 C 0.392482 -0.043484 0.000471 -0.016263 -0.009467 0.395207 2 C -0.044230 0.407755 -0.000292 -0.000074 0.000414 -0.054360 3 C 0.003245 -0.043445 0.000475 0.000333 0.000120 0.000920 4 C 0.000121 0.000475 -0.043424 0.000917 0.003245 0.000333 5 C 0.000416 -0.000294 0.407745 -0.054348 -0.044222 -0.000077 6 C -0.009463 0.000471 -0.043466 0.395217 0.392479 -0.016276 7 H 0.468263 -0.002367 -0.000007 0.000226 -0.000079 -0.023451 8 H -0.002367 0.469739 0.000041 -0.000006 -0.000007 0.002376 9 H -0.000007 0.000041 0.469664 0.002374 -0.002365 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477428 -0.023461 -0.001574 11 H -0.000079 -0.000007 -0.002365 -0.023461 0.468242 0.000225 12 H -0.023451 0.002376 -0.000006 -0.001574 0.000225 0.477431 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002371 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002366 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000910 0.000332 0.000120 2 C -0.044217 -0.054290 -0.000073 0.000418 3 C 0.392454 0.395200 -0.016281 -0.009507 4 C -0.009512 -0.016288 0.395207 0.392459 5 C 0.000419 -0.000075 -0.054293 -0.044216 6 C 0.000121 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002371 -0.002366 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468334 -0.023487 0.000227 -0.000081 14 H -0.023487 0.477401 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477387 -0.023484 16 H -0.000081 0.000227 -0.023484 0.468309 Mulliken atomic charges: 1 1 C -0.427134 2 C -0.219615 3 C -0.427208 4 C -0.427242 5 C -0.219533 6 C -0.427142 7 H 0.214938 8 H 0.208757 9 H 0.208799 10 H 0.217587 11 H 0.214967 12 H 0.217610 13 H 0.214965 14 H 0.217638 15 H 0.217637 16 H 0.214976 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005414 2 C -0.010858 3 C 0.005396 4 C 0.005370 5 C -0.010735 6 C 0.005412 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= -0.0005 Z= 0.1581 Tot= 0.1581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8256 YY= -35.7134 ZZ= -36.1425 XY= -0.0012 XZ= 0.0021 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9318 YY= 3.1805 ZZ= 2.7513 XY= -0.0012 XZ= 0.0021 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0019 ZZZ= 1.4129 XYY= 0.0017 XXY= 0.0050 XXZ= -2.2564 XZZ= 0.0017 YZZ= -0.0007 YYZ= -1.4239 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2934 YYYY= -307.7273 ZZZZ= -89.1331 XXXY= -0.0092 XXXZ= 0.0237 YYYX= -0.0025 YYYZ= 0.0025 ZZZX= 0.0095 ZZZY= 0.0061 XXYY= -116.5018 XXZZ= -76.0150 YYZZ= -68.2262 XXYZ= -0.0062 YYXZ= 0.0055 ZZXY= -0.0009 N-N= 2.288272165530D+02 E-N=-9.960003061959D+02 KE= 2.312141293793D+02 1|1|UNPC-CHWS-268|FTS|RHF|3-21G|C6H10|JL5810|08-Mar-2013|0||# opt=qst3 freq hf/3-21g||Boat TS HF 3-21G optimisation frequency QST2 fail||0,1 |C,0.5034287183,2.9940586532,0.0002806923|C,0.823216821,1.78750865,0.5 920915697|C,0.5029711331,0.5813411121,-0.0001350832|C,-1.6371325773,0. 581379696,0.0002331742|C,-1.9567732137,1.787648012,0.59261121|C,-1.637 4520282,2.9939708906,0.0002048188|H,0.7096893167,3.9114096374,0.519113 5011|H,1.0011157133,1.7875209533,1.6536460842|H,-2.1338922799,1.787878 6663,1.6542975159|H,-1.6628607447,3.0681171954,-1.0711821979|H,-1.8434 336411,3.9115561204,0.5186804745|H,0.5285075306,3.0684782789,-1.071053 944|H,0.7084884513,-0.3363602188,0.5184647107|H,0.5285661643,0.5066090 113,-1.071441684|H,-1.6631968319,0.5066941531,-1.0710872079|H,-1.84261 17518,-0.3362590614,0.5188912854||Version=EM64W-G09RevC.01|State=1-A|H F=-231.6028022|RMSD=7.042e-009|RMSF=6.668e-005|Dipole=-0.0003156,-0.00 01828,-0.0621903|Quadrupole=-4.4101236,2.364592,2.0455316,0.0002264,0. 0015384,0.0013197|PG=C01 [X(C6H10)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 16:35:25 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=1/1,2,3; 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:\3rdyearlabsmod3\Boat_TS\Boat_TS_HF_3_21G_opt_freq_QST3.chk ------------------------------------------------- Boat TS HF 3-21G optimisation frequency QST2 fail ------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5034287183,2.9940586532,0.0002806923 C,0,0.823216821,1.78750865,0.5920915697 C,0,0.5029711331,0.5813411121,-0.0001350832 C,0,-1.6371325773,0.581379696,0.0002331742 C,0,-1.9567732137,1.787648012,0.59261121 C,0,-1.6374520282,2.9939708906,0.0002048188 H,0,0.7096893167,3.9114096374,0.5191135011 H,0,1.0011157133,1.7875209533,1.6536460842 H,0,-2.1338922799,1.7878786663,1.6542975159 H,0,-1.6628607447,3.0681171954,-1.0711821979 H,0,-1.8434336411,3.9115561204,0.5186804745 H,0,0.5285075306,3.0684782789,-1.071053944 H,0,0.7084884513,-0.3363602188,0.5184647107 H,0,0.5285661643,0.5066090113,-1.071441684 H,0,-1.6631968319,0.5066941531,-1.0710872079 H,0,-1.8426117518,-0.3362590614,0.5188912854 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1409 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1401 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3839 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6472 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8405 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0765 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3359 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7193 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6894 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.437 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4621 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3999 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6532 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8679 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0286 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3752 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6817 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3845 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3804 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0348 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8664 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6556 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6832 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6815 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4681 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.443 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3669 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3572 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0555 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8505 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6564 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7089 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7216 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8954 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.985 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.368 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3915 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9915 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0284 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.0862 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.4043 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.353 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5324 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0229 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1292 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0146 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4949 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7433 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9611 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4351 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8686 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3492 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.953 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1408 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3733 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3742 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.485 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0009 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1432 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0025 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4834 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7762 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8496 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3986 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9756 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9921 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3663 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.781 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3506 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0107 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8499 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.0185 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3798 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 0.503429 2.994059 0.000281 2 6 0 0.823217 1.787509 0.592092 3 6 0 0.502971 0.581341 -0.000135 4 6 0 -1.637133 0.581380 0.000233 5 6 0 -1.956773 1.787648 0.592611 6 6 0 -1.637452 2.993971 0.000205 7 1 0 0.709689 3.911410 0.519114 8 1 0 1.001116 1.787521 1.653646 9 1 0 -2.133892 1.787879 1.654298 10 1 0 -1.662861 3.068117 -1.071182 11 1 0 -1.843434 3.911556 0.518680 12 1 0 0.528508 3.068478 -1.071054 13 1 0 0.708488 -0.336360 0.518465 14 1 0 0.528566 0.506609 -1.071442 15 1 0 -1.663197 0.506694 -1.071087 16 1 0 -1.842612 -0.336259 0.518891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381401 0.000000 3 C 2.412718 1.381351 0.000000 4 C 3.225372 2.803277 2.140104 0.000000 5 C 2.803369 2.779990 2.803010 1.381364 0.000000 6 C 2.140881 2.803707 3.225243 2.412591 1.381349 7 H 1.073901 2.128185 3.376642 4.106813 3.409661 8 H 2.106429 1.076358 2.106658 3.338998 3.142436 9 H 3.338578 3.142097 3.338552 2.106737 1.076359 10 H 2.417918 3.253770 3.467279 2.707851 2.119952 11 H 2.572606 3.409984 4.106716 3.376599 2.128215 12 H 1.074209 2.119856 2.708020 3.467465 3.253449 13 H 3.376722 2.128239 1.073945 2.571526 3.408890 14 H 2.708621 2.120110 1.074215 2.417505 3.253774 15 H 3.468296 3.254059 2.417601 1.074237 2.120123 16 H 4.106565 3.409163 2.571602 1.073913 2.128250 6 7 8 9 10 6 C 0.000000 7 H 2.572942 0.000000 8 H 3.339376 2.425489 0.000000 9 H 2.106451 3.726122 3.135008 0.000000 10 H 1.074250 2.978116 4.020123 3.047806 0.000000 11 H 1.073875 2.553123 3.727081 2.425695 1.808773 12 H 2.417546 1.808865 3.047655 4.019434 2.191368 13 H 4.106475 4.247770 2.425930 3.725807 4.443055 14 H 3.468001 3.762358 3.047973 4.019949 3.371005 15 H 2.708297 4.444256 4.020354 3.048067 2.561423 16 H 3.376619 4.955495 3.726244 2.426098 3.761705 11 12 13 14 15 11 H 0.000000 12 H 2.977271 0.000000 13 H 4.955512 3.761900 0.000000 14 H 4.443933 2.561869 1.808527 0.000000 15 H 3.762038 3.371395 2.976963 2.191763 0.000000 16 H 4.247815 4.443239 2.551100 2.976923 1.808533 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 -1.070508 1.206319 0.178199 2 6 0 -1.390175 -0.000263 -0.413612 3 6 0 -1.069808 -1.206398 0.178614 4 6 0 1.070295 -1.206145 0.178246 5 6 0 1.389815 0.000155 -0.414132 6 6 0 1.070373 1.206446 0.178274 7 1 0 -1.276860 2.123649 -0.340634 8 1 0 -1.568074 -0.000269 -1.475167 9 1 0 1.566934 0.000403 -1.475818 10 1 0 1.095774 1.280595 1.249661 11 1 0 1.276263 2.124052 -0.340201 12 1 0 -1.095594 1.280736 1.249533 13 1 0 -1.275234 -2.124120 -0.339985 14 1 0 -1.095396 -1.281133 1.249921 15 1 0 1.096367 -1.280828 1.249566 16 1 0 1.275866 -2.123764 -0.340412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353272 3.7577313 2.3798550 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8272165530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Boat_TS\Boat_TS_HF_3_21G_opt_freq_QST3.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802234 A.U. after 1 cycles Convg = 0.1029D-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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 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= 8.28D-03 6.15D-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= 1.95D-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 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.23D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.49D-12 3.32D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.50D-14 3.44D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-12 4.88D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16862 -11.16834 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03914 -0.94466 -0.87855 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66475 -0.62744 -0.61206 Alpha occ. eigenvalues -- -0.56351 -0.54069 -0.52286 -0.50449 -0.48518 Alpha occ. eigenvalues -- -0.47663 -0.31332 -0.29224 Alpha virt. eigenvalues -- 0.14576 0.17052 0.26437 0.28739 0.30575 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37641 0.38686 Alpha virt. eigenvalues -- 0.38928 0.42540 0.43029 0.48112 0.53560 Alpha virt. eigenvalues -- 0.59317 0.63310 0.84107 0.87173 0.96813 Alpha virt. eigenvalues -- 0.96895 0.98632 1.00483 1.01012 1.07042 Alpha virt. eigenvalues -- 1.08301 1.09465 1.12972 1.16183 1.18647 Alpha virt. eigenvalues -- 1.25688 1.25795 1.31752 1.32590 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37297 1.37387 1.40836 1.41341 Alpha virt. eigenvalues -- 1.43866 1.46711 1.47402 1.61225 1.78573 Alpha virt. eigenvalues -- 1.84862 1.86632 1.97382 2.11057 2.63454 Alpha virt. eigenvalues -- 2.69568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341928 0.439344 -0.105801 -0.020019 -0.032909 0.081035 2 C 0.439344 5.281846 0.439126 -0.032967 -0.085893 -0.032891 3 C -0.105801 0.439126 5.342045 0.081323 -0.032978 -0.020021 4 C -0.020019 -0.032967 0.081323 5.342094 0.439112 -0.105833 5 C -0.032909 -0.085893 -0.032978 0.439112 5.281801 0.439346 6 C 0.081035 -0.032891 -0.020021 -0.105833 0.439346 5.341937 7 H 0.392482 -0.044230 0.003245 0.000121 0.000416 -0.009463 8 H -0.043484 0.407755 -0.043445 0.000475 -0.000294 0.000471 9 H 0.000471 -0.000292 0.000475 -0.043424 0.407745 -0.043466 10 H -0.016263 -0.000074 0.000333 0.000917 -0.054348 0.395217 11 H -0.009467 0.000414 0.000120 0.003245 -0.044222 0.392479 12 H 0.395207 -0.054360 0.000920 0.000333 -0.000077 -0.016276 13 H 0.003246 -0.044217 0.392454 -0.009512 0.000419 0.000121 14 H 0.000910 -0.054290 0.395200 -0.016288 -0.000075 0.000332 15 H 0.000332 -0.000073 -0.016281 0.395207 -0.054293 0.000909 16 H 0.000120 0.000418 -0.009507 0.392459 -0.044216 0.003247 7 8 9 10 11 12 1 C 0.392482 -0.043484 0.000471 -0.016263 -0.009467 0.395207 2 C -0.044230 0.407755 -0.000292 -0.000074 0.000414 -0.054360 3 C 0.003245 -0.043445 0.000475 0.000333 0.000120 0.000920 4 C 0.000121 0.000475 -0.043424 0.000917 0.003245 0.000333 5 C 0.000416 -0.000294 0.407745 -0.054348 -0.044222 -0.000077 6 C -0.009463 0.000471 -0.043466 0.395217 0.392479 -0.016276 7 H 0.468263 -0.002367 -0.000007 0.000226 -0.000079 -0.023451 8 H -0.002367 0.469739 0.000041 -0.000006 -0.000007 0.002376 9 H -0.000007 0.000041 0.469663 0.002374 -0.002365 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477428 -0.023461 -0.001574 11 H -0.000079 -0.000007 -0.002365 -0.023461 0.468242 0.000225 12 H -0.023451 0.002376 -0.000006 -0.001574 0.000225 0.477431 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002371 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002366 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000910 0.000332 0.000120 2 C -0.044217 -0.054290 -0.000073 0.000418 3 C 0.392454 0.395200 -0.016281 -0.009507 4 C -0.009512 -0.016288 0.395207 0.392459 5 C 0.000419 -0.000075 -0.054293 -0.044216 6 C 0.000121 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002371 -0.002366 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468334 -0.023487 0.000227 -0.000081 14 H -0.023487 0.477401 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477387 -0.023484 16 H -0.000081 0.000227 -0.023484 0.468309 Mulliken atomic charges: 1 1 C -0.427134 2 C -0.219615 3 C -0.427208 4 C -0.427242 5 C -0.219533 6 C -0.427142 7 H 0.214938 8 H 0.208757 9 H 0.208799 10 H 0.217587 11 H 0.214967 12 H 0.217610 13 H 0.214965 14 H 0.217638 15 H 0.217637 16 H 0.214976 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005414 2 C -0.010858 3 C 0.005396 4 C 0.005370 5 C -0.010735 6 C 0.005412 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064218 2 C -0.168615 3 C 0.064307 4 C 0.064163 5 C -0.168510 6 C 0.064106 7 H 0.004949 8 H 0.022861 9 H 0.022898 10 H 0.003721 11 H 0.005014 12 H 0.003725 13 H 0.004883 14 H 0.003673 15 H 0.003690 16 H 0.004916 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072892 2 C -0.145754 3 C 0.072863 4 C 0.072770 5 C -0.145612 6 C 0.072841 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= -0.0005 Z= 0.1581 Tot= 0.1581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8256 YY= -35.7134 ZZ= -36.1425 XY= -0.0012 XZ= 0.0021 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9318 YY= 3.1805 ZZ= 2.7513 XY= -0.0012 XZ= 0.0021 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0019 ZZZ= 1.4129 XYY= 0.0017 XXY= 0.0050 XXZ= -2.2564 XZZ= 0.0017 YZZ= -0.0007 YYZ= -1.4239 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2934 YYYY= -307.7273 ZZZZ= -89.1331 XXXY= -0.0092 XXXZ= 0.0237 YYYX= -0.0025 YYYZ= 0.0025 ZZZX= 0.0095 ZZZY= 0.0061 XXYY= -116.5018 XXZZ= -76.0150 YYZZ= -68.2262 XXYZ= -0.0062 YYXZ= 0.0055 ZZXY= -0.0009 N-N= 2.288272165530D+02 E-N=-9.960003068129D+02 KE= 2.312141295818D+02 Exact polarizability: 63.770 -0.003 74.241 0.004 0.002 50.329 Approx polarizability: 59.569 -0.003 74.166 0.004 0.005 47.589 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 --- -839.5780 -6.6846 -3.7999 -2.8643 0.0002 0.0004 Low frequencies --- 0.0004 154.9984 381.7848 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.5780 154.9984 381.7848 Red. masses -- 8.4527 2.2252 5.3867 Frc consts -- 3.5105 0.0315 0.4626 IR Inten -- 1.5953 0.0000 0.0609 Raman Activ -- 26.9997 0.1957 42.3687 Depolar (P) -- 0.7500 0.7500 0.1875 Depolar (U) -- 0.8571 0.8571 0.3158 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 0.28 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.28 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.28 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.28 -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 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 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 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.07 0.00 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 -- 395.1045 441.7213 459.2082 Red. masses -- 4.5455 2.1411 2.1463 Frc consts -- 0.4181 0.2461 0.2667 IR Inten -- 0.0001 12.1390 0.0518 Raman Activ -- 21.1097 18.2210 1.7942 Depolar (P) -- 0.7500 0.7500 0.1133 Depolar (U) -- 0.8571 0.8571 0.2036 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 0.06 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.13 0.00 0.13 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 0.07 -0.06 -0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.07 -0.03 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.10 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.07 0.03 -0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.03 -0.03 -0.18 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.45 0.00 0.19 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.49 0.00 0.16 10 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 -0.19 0.15 -0.05 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.04 -0.02 -0.09 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 0.16 0.25 -0.07 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.03 0.03 -0.18 14 1 0.22 0.16 -0.04 -0.24 0.06 0.09 0.16 -0.25 -0.07 15 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 -0.19 -0.15 -0.05 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.04 0.02 -0.09 7 8 9 A A A Frequencies -- 459.7444 494.1643 858.4420 Red. masses -- 1.7241 1.8146 1.4363 Frc consts -- 0.2147 0.2611 0.6236 IR Inten -- 2.7568 0.0414 0.1372 Raman Activ -- 0.6511 8.2166 5.1413 Depolar (P) -- 0.7005 0.1967 0.7307 Depolar (U) -- 0.8238 0.3288 0.8444 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 -0.05 0.09 -0.02 0.00 0.04 -0.01 2 6 -0.04 0.00 -0.11 0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.02 0.08 0.02 -0.05 -0.09 -0.02 0.00 -0.03 -0.02 4 6 0.01 -0.09 -0.03 0.05 -0.09 -0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 0.13 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.01 0.09 -0.03 0.05 0.09 -0.02 0.00 0.04 -0.01 7 1 -0.04 0.04 0.26 0.01 -0.03 -0.25 -0.39 0.03 0.13 8 1 -0.18 0.00 -0.08 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 -0.07 0.00 0.12 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 0.07 0.38 -0.06 0.12 0.32 -0.04 -0.20 -0.07 0.00 11 1 -0.03 -0.04 -0.29 -0.01 -0.03 -0.25 0.39 0.03 0.12 12 1 0.11 -0.34 0.04 -0.12 0.32 -0.04 0.20 -0.07 0.00 13 1 -0.04 -0.04 0.26 0.01 0.03 -0.25 -0.37 -0.03 0.13 14 1 0.11 0.34 0.04 -0.12 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.07 -0.38 -0.06 0.12 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.03 0.04 -0.29 -0.01 0.03 -0.25 0.37 -0.03 0.13 10 11 12 A A A Frequencies -- 865.4198 872.0209 886.0381 Red. masses -- 1.2598 1.4574 1.0882 Frc consts -- 0.5559 0.6530 0.5034 IR Inten -- 15.8872 71.5293 7.2927 Raman Activ -- 1.1446 6.2544 0.6212 Depolar (P) -- 0.7498 0.7500 0.7500 Depolar (U) -- 0.8570 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 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.28 -0.06 -0.05 -0.38 -0.01 0.04 -0.36 0.07 0.20 8 1 0.01 -0.06 0.00 -0.38 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -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 1 -0.38 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 13 1 0.30 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.19 -0.18 0.02 15 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.19 -0.18 0.02 16 1 -0.30 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.1463 1085.1158 1105.9336 Red. masses -- 1.2291 1.0425 1.8255 Frc consts -- 0.6971 0.7232 1.3155 IR Inten -- 0.0002 0.0002 2.6568 Raman Activ -- 0.7806 3.8232 7.0612 Depolar (P) -- 0.7500 0.7500 0.0509 Depolar (U) -- 0.8571 0.8571 0.0969 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 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 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 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 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 0.15 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -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 -0.15 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2828 1131.2330 1160.5717 Red. masses -- 1.0767 1.9123 1.2597 Frc consts -- 0.7947 1.4418 0.9997 IR Inten -- 0.2047 26.5630 0.1612 Raman Activ -- 0.0001 0.1117 19.3954 Depolar (P) -- 0.7418 0.7500 0.3176 Depolar (U) -- 0.8518 0.8571 0.4821 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 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 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 0.35 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.12 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 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 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.35 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 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 -- 1162.5076 1188.2852 1197.9312 Red. masses -- 1.2213 1.2192 1.2364 Frc consts -- 0.9725 1.0143 1.0454 IR Inten -- 31.3996 0.0000 0.0031 Raman Activ -- 2.9766 5.4435 6.9218 Depolar (P) -- 0.7491 0.1529 0.7500 Depolar (U) -- 0.8565 0.2653 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 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.36 -0.07 0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.37 -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 1 0.08 -0.02 -0.03 0.38 -0.02 -0.03 0.37 0.02 0.00 13 1 -0.36 0.07 0.02 -0.03 0.06 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.34 -0.07 -0.02 0.03 0.06 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.3204 1396.6372 1403.1997 Red. masses -- 1.2704 1.4486 2.0932 Frc consts -- 1.1110 1.6648 2.4283 IR Inten -- 20.4540 3.5071 2.1155 Raman Activ -- 3.2426 7.0339 2.5994 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 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 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 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.44 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 13 1 -0.14 -0.05 0.10 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 16 1 -0.14 0.05 -0.10 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.7649 1423.6856 1583.0454 Red. masses -- 1.8763 1.3463 1.3349 Frc consts -- 2.2220 1.6077 1.9710 IR Inten -- 0.1057 0.0000 10.4216 Raman Activ -- 9.9397 8.9166 0.0185 Depolar (P) -- 0.0504 0.7500 0.7496 Depolar (U) -- 0.0959 0.8571 0.8569 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 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -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 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.03 0.20 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 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.03 -0.19 0.05 -0.01 -0.15 -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 -- 1599.7247 1671.4464 1687.0560 Red. masses -- 1.1980 1.2694 1.3836 Frc consts -- 1.8064 2.0895 2.3201 IR Inten -- 0.0000 0.5739 3.5680 Raman Activ -- 9.3371 3.5308 18.0276 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 0.01 -0.09 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.01 0.07 0.02 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 -0.02 -0.01 -0.01 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 0.02 -0.01 -0.01 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 -0.01 0.07 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 -0.31 0.03 0.16 0.33 -0.04 0.16 0.42 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 -0.18 0.02 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 -0.18 0.02 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 0.11 0.47 -0.08 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 0.04 0.16 0.42 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 -0.11 0.46 -0.08 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 0.05 -0.05 0.03 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 0.02 0.03 0.00 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 -0.02 0.03 0.00 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 -0.05 -0.05 0.03 31 32 33 A A A Frequencies -- 1687.2323 1747.7949 3302.1657 Red. masses -- 1.3393 2.8583 1.0710 Frc consts -- 2.2463 5.1445 6.8808 IR Inten -- 4.9624 0.0000 0.4133 Raman Activ -- 15.9166 22.4651 20.7066 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 -0.01 0.00 -0.01 0.02 0.12 0.03 0.00 0.02 0.00 2 6 0.01 -0.06 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.01 0.09 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 -0.01 0.09 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.01 -0.06 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 0.00 -0.01 0.02 -0.12 -0.03 0.00 -0.02 0.00 7 1 0.05 0.08 0.10 0.01 0.00 -0.20 0.04 -0.21 0.12 8 1 0.00 0.15 0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 0.15 0.03 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 -0.01 0.05 -0.02 0.01 0.30 -0.08 0.00 0.01 0.17 11 1 -0.05 0.08 0.10 0.01 0.00 0.20 0.04 0.20 -0.12 12 1 0.01 0.05 -0.02 0.01 -0.30 0.07 0.00 -0.01 -0.17 13 1 -0.03 -0.17 0.43 -0.01 0.00 0.20 0.05 0.23 0.14 14 1 -0.11 -0.46 -0.08 -0.01 -0.30 -0.08 0.00 0.01 -0.20 15 1 0.11 -0.46 -0.08 -0.01 0.30 0.08 0.00 -0.01 0.20 16 1 0.03 -0.17 0.43 -0.01 0.00 -0.20 0.05 -0.23 -0.13 34 35 36 A A A Frequencies -- 3303.0278 3307.4456 3309.1119 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8071 6.9712 6.9376 IR Inten -- 0.0010 27.4554 31.1135 Raman Activ -- 26.8382 77.7134 2.1538 Depolar (P) -- 0.7500 0.6996 0.7496 Depolar (U) -- 0.8571 0.8232 0.8569 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 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.06 -0.27 0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 8 1 0.00 0.00 -0.02 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 0.02 -0.11 0.00 0.65 0.07 0.00 -0.41 10 1 0.00 0.02 0.40 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.06 0.27 -0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.40 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 -0.05 -0.25 -0.15 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.38 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.38 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.25 0.15 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.6783 3324.8055 3380.0317 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8463 6.9322 7.5056 IR Inten -- 30.8704 1.1351 0.0028 Raman Activ -- 0.2774 361.5472 23.5416 Depolar (P) -- 0.7163 0.0785 0.7500 Depolar (U) -- 0.8347 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 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 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 0.06 -0.26 0.15 -0.07 0.32 -0.18 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.01 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 -0.01 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.02 0.29 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.32 0.18 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.29 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.35 0.20 14 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.03 0.32 15 1 0.00 0.02 -0.37 0.00 0.02 -0.36 0.00 0.03 -0.32 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.35 -0.20 40 41 42 A A A Frequencies -- 3384.1408 3397.0782 3403.9036 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5222 7.5742 7.6041 IR Inten -- 1.5796 12.5712 40.0384 Raman Activ -- 35.9618 92.0092 97.8387 Depolar (P) -- 0.7499 0.7500 0.6031 Depolar (U) -- 0.8571 0.8571 0.7524 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 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.00 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 -0.07 0.34 -0.19 0.07 -0.31 0.17 -0.07 0.31 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 0.03 0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 11 1 -0.07 -0.34 0.19 -0.07 -0.31 0.17 0.07 0.31 -0.17 12 1 0.00 -0.03 -0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 13 1 -0.06 -0.31 -0.17 -0.07 -0.32 -0.18 -0.06 -0.29 -0.16 14 1 0.00 0.03 -0.29 0.00 0.03 -0.35 0.00 0.03 -0.33 15 1 0.00 -0.03 0.29 0.00 0.03 -0.35 0.00 0.03 -0.33 16 1 -0.06 0.31 0.17 0.07 -0.32 -0.18 0.06 -0.29 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.92966 480.27414 758.34083 X 1.00000 -0.00006 0.00008 Y 0.00006 1.00000 0.00009 Z -0.00008 -0.00009 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18034 0.11421 Rotational constants (GHZ): 4.53533 3.75773 2.37985 1 imaginary frequencies ignored. Zero-point vibrational energy 398750.9 (Joules/Mol) 95.30376 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.01 549.30 568.47 635.54 660.70 (Kelvin) 661.47 710.99 1235.10 1245.14 1254.64 1274.81 1411.65 1561.24 1591.19 1610.40 1627.59 1669.80 1672.59 1709.68 1723.55 1752.89 2009.45 2018.89 2039.84 2048.36 2277.65 2301.64 2404.84 2427.29 2427.55 2514.68 4751.07 4752.31 4758.67 4761.07 4773.39 4783.65 4863.11 4869.02 4887.63 4897.45 Zero-point correction= 0.151876 (Hartree/Particle) Thermal correction to Energy= 0.157506 Thermal correction to Enthalpy= 0.158450 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450926 Sum of electronic and thermal Energies= -231.445296 Sum of electronic and thermal Enthalpies= -231.444352 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.837 21.563 74.551 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.059 15.601 8.947 Vibration 1 0.620 1.897 2.610 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.801 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 0.257435D-56 -56.589332 -130.301751 Total V=0 0.185663D+14 13.268726 30.552371 Vib (Bot) 0.646316D-69 -69.189555 -159.314839 Vib (Bot) 1 0.130628D+01 0.116038 0.267187 Vib (Bot) 2 0.472988D+00 -0.325150 -0.748685 Vib (Bot) 3 0.452723D+00 -0.344168 -0.792476 Vib (Bot) 4 0.390821D+00 -0.408022 -0.939505 Vib (Bot) 5 0.370637D+00 -0.431052 -0.992533 Vib (Bot) 6 0.370040D+00 -0.431751 -0.994143 Vib (Bot) 7 0.334307D+00 -0.475855 -1.095697 Vib (V=0) 0.466125D+01 0.668503 1.539284 Vib (V=0) 1 0.189871D+01 0.278458 0.641173 Vib (V=0) 2 0.118827D+01 0.074916 0.172500 Vib (V=0) 3 0.117451D+01 0.069855 0.160847 Vib (V=0) 4 0.113462D+01 0.054850 0.126297 Vib (V=0) 5 0.112239D+01 0.050144 0.115462 Vib (V=0) 6 0.112204D+01 0.050007 0.115146 Vib (V=0) 7 0.110147D+01 0.041971 0.096642 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136278D+06 5.134426 11.822454 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018486 -0.000119225 -0.000026206 2 6 -0.000022896 0.000192927 0.000079857 3 6 -0.000153644 -0.000170672 -0.000031129 4 6 0.000174460 -0.000128874 -0.000023263 5 6 -0.000026162 0.000152185 0.000024226 6 6 0.000028456 -0.000063603 -0.000018820 7 1 0.000008440 0.000019720 -0.000020349 8 1 -0.000005222 -0.000034085 0.000013613 9 1 -0.000002782 -0.000033759 0.000004316 10 1 -0.000032123 0.000031504 0.000017402 11 1 -0.000019836 0.000027484 0.000005684 12 1 0.000032650 0.000060410 -0.000012843 13 1 0.000062873 0.000025354 -0.000004028 14 1 0.000031812 0.000017367 -0.000019608 15 1 -0.000042430 0.000018599 -0.000000867 16 1 -0.000052083 0.000004667 0.000012017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192927 RMS 0.000066683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134138 RMS 0.000027662 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07793 0.00294 0.00917 0.01563 0.01653 Eigenvalues --- 0.01702 0.03079 0.03118 0.03762 0.03991 Eigenvalues --- 0.04921 0.04994 0.05483 0.05885 0.06443 Eigenvalues --- 0.06456 0.06620 0.06644 0.06911 0.07535 Eigenvalues --- 0.08515 0.08740 0.10151 0.13075 0.13196 Eigenvalues --- 0.14248 0.16299 0.22098 0.38573 0.38615 Eigenvalues --- 0.38966 0.39093 0.39279 0.39615 0.39773 Eigenvalues --- 0.39809 0.39888 0.40189 0.40270 0.48039 Eigenvalues --- 0.48524 0.57802 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.55518 -0.55515 -0.14989 -0.14989 0.14987 R13 D21 D34 D6 D41 1 0.14984 -0.11767 0.11756 -0.11748 0.11736 Angle between quadratic step and forces= 62.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040006 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 -0.00002 0.00000 0.00008 0.00008 2.61055 R2 4.04568 0.00002 0.00000 -0.00170 -0.00170 4.04398 R3 2.02938 0.00001 0.00000 0.00006 0.00006 2.02944 R4 2.02996 0.00002 0.00000 0.00007 0.00007 2.03003 R5 2.61037 0.00013 0.00000 0.00018 0.00018 2.61055 R6 2.03402 0.00001 0.00000 0.00002 0.00002 2.03404 R7 4.04421 -0.00004 0.00000 -0.00023 -0.00023 4.04398 R8 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R9 2.02997 0.00002 0.00000 0.00006 0.00006 2.03003 R10 2.61040 0.00011 0.00000 0.00015 0.00015 2.61055 R11 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R12 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R13 2.61037 -0.00001 0.00000 0.00018 0.00018 2.61055 R14 2.03402 0.00000 0.00000 0.00002 0.00002 2.03404 R15 2.03004 -0.00001 0.00000 0.00000 0.00000 2.03003 R16 2.02933 0.00003 0.00000 0.00011 0.00011 2.02944 A1 1.80439 -0.00002 0.00000 0.00003 0.00003 1.80442 A2 2.08824 0.00000 0.00000 -0.00014 -0.00014 2.08810 A3 2.07416 0.00003 0.00000 0.00023 0.00023 2.07439 A4 1.76412 0.00000 0.00000 -0.00006 -0.00006 1.76406 A5 1.59411 0.00003 0.00000 0.00101 0.00101 1.59513 A6 2.00223 -0.00003 0.00000 -0.00058 -0.00058 2.00165 A7 2.12388 0.00003 0.00000 -0.00009 -0.00009 2.12379 A8 2.04966 0.00003 0.00000 0.00023 0.00023 2.04989 A9 2.05010 -0.00005 0.00000 -0.00021 -0.00021 2.04989 A10 1.80467 -0.00002 0.00000 -0.00025 -0.00025 1.80442 A11 2.08834 -0.00002 0.00000 -0.00024 -0.00024 2.08810 A12 2.07464 -0.00001 0.00000 -0.00025 -0.00025 2.07439 A13 1.76328 0.00004 0.00000 0.00078 0.00078 1.76406 A14 1.59480 0.00004 0.00000 0.00033 0.00033 1.59512 A15 2.00157 0.00001 0.00000 0.00008 0.00008 2.00165 A16 1.80440 -0.00001 0.00000 0.00002 0.00002 1.80442 A17 1.59489 0.00003 0.00000 0.00024 0.00024 1.59512 A18 1.76339 0.00003 0.00000 0.00067 0.00067 1.76406 A19 2.07461 -0.00002 0.00000 -0.00022 -0.00022 2.07439 A20 2.08839 -0.00002 0.00000 -0.00029 -0.00029 2.08810 A21 2.00160 0.00001 0.00000 0.00005 0.00005 2.00165 A22 2.12374 0.00003 0.00000 0.00005 0.00005 2.12379 A23 2.05020 -0.00005 0.00000 -0.00031 -0.00031 2.04989 A24 2.04977 0.00002 0.00000 0.00013 0.00013 2.04989 A25 1.80409 -0.00001 0.00000 0.00032 0.00032 1.80442 A26 1.59448 0.00002 0.00000 0.00064 0.00064 1.59512 A27 1.76375 0.00001 0.00000 0.00031 0.00031 1.76406 A28 2.07433 0.00001 0.00000 0.00005 0.00005 2.07439 A29 2.08840 0.00000 0.00000 -0.00030 -0.00030 2.08810 A30 2.00205 -0.00002 0.00000 -0.00040 -0.00040 2.00165 D1 1.12961 0.00003 0.00000 0.00054 0.00054 1.13015 D2 -1.63878 0.00002 0.00000 0.00078 0.00078 -1.63801 D3 3.07152 0.00001 0.00000 0.00042 0.00042 3.07194 D4 0.30313 0.00000 0.00000 0.00066 0.00066 0.30379 D5 -0.60024 -0.00001 0.00000 -0.00075 -0.00075 -0.60100 D6 2.91455 -0.00002 0.00000 -0.00052 -0.00052 2.91403 D7 0.00050 -0.00001 0.00000 -0.00050 -0.00050 0.00000 D8 -2.09590 -0.00003 0.00000 -0.00079 -0.00079 -2.09669 D9 2.17127 -0.00002 0.00000 -0.00057 -0.00057 2.17070 D10 -2.17037 0.00000 0.00000 -0.00033 -0.00033 -2.17070 D11 2.01642 -0.00001 0.00000 -0.00062 -0.00062 2.01580 D12 0.00040 -0.00001 0.00000 -0.00040 -0.00040 0.00000 D13 2.09665 0.00002 0.00000 0.00004 0.00004 2.09669 D14 0.00026 0.00001 0.00000 -0.00026 -0.00026 0.00000 D15 -2.01577 0.00002 0.00000 -0.00003 -0.00003 -2.01580 D16 -1.12998 -0.00003 0.00000 -0.00016 -0.00016 -1.13015 D17 -3.07110 -0.00005 0.00000 -0.00084 -0.00084 -3.07194 D18 0.60101 0.00000 0.00000 -0.00001 -0.00001 0.60100 D19 1.63832 0.00000 0.00000 -0.00031 -0.00031 1.63801 D20 -0.30280 -0.00003 0.00000 -0.00099 -0.00099 -0.30379 D21 -2.91388 0.00002 0.00000 -0.00016 -0.00016 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09685 -0.00001 0.00000 -0.00016 -0.00016 2.09669 D24 -2.17072 0.00001 0.00000 0.00002 0.00002 -2.17070 D25 2.17074 -0.00001 0.00000 -0.00004 -0.00004 2.17070 D26 -2.01559 -0.00002 0.00000 -0.00020 -0.00020 -2.01580 D27 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D28 -2.09690 0.00001 0.00000 0.00021 0.00021 -2.09669 D29 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D30 2.01557 0.00002 0.00000 0.00023 0.00023 2.01580 D31 1.13056 0.00001 0.00000 -0.00041 -0.00041 1.13015 D32 -1.63798 0.00000 0.00000 -0.00002 -0.00002 -1.63801 D33 -0.60037 -0.00002 0.00000 -0.00063 -0.00063 -0.60100 D34 2.91427 -0.00003 0.00000 -0.00024 -0.00024 2.91404 D35 3.07164 0.00004 0.00000 0.00030 0.00030 3.07194 D36 0.30310 0.00002 0.00000 0.00069 0.00069 0.30379 D37 -1.13064 -0.00001 0.00000 0.00049 0.00049 -1.13015 D38 0.59953 0.00002 0.00000 0.00147 0.00147 0.60100 D39 -3.07197 -0.00001 0.00000 0.00002 0.00002 -3.07194 D40 1.63799 -0.00001 0.00000 0.00002 0.00002 1.63801 D41 -2.91502 0.00002 0.00000 0.00099 0.00099 -2.91404 D42 -0.30334 -0.00001 0.00000 -0.00045 -0.00045 -0.30379 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001483 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-2.563684D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1409 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1401 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3839 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6472 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8405 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0765 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3359 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7193 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6894 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.437 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4621 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3999 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6532 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8679 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0286 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3752 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6817 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3845 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3804 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0348 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8664 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6556 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6832 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6815 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4681 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.443 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3669 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3572 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0555 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8505 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6564 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7089 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7216 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8954 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.985 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.368 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3915 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9915 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0284 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0862 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.4043 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.353 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5324 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0229 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1292 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0146 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4949 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7433 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9611 -DE/DX = -0.0001 ! ! D18 D(1,2,3,14) 34.4351 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8686 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3492 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.953 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1408 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3733 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3742 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.485 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0009 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1432 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0025 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4834 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7762 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8496 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3986 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9756 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9921 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3663 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.781 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3506 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0107 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8499 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.0185 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3798 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-268|Freq|RHF|3-21G|C6H10|JL5810|08-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Boat TS HF 3-21 G optimisation frequency QST2 fail||0,1|C,0.5034287183,2.9940586532,0. 0002806923|C,0.823216821,1.78750865,0.5920915697|C,0.5029711331,0.5813 411121,-0.0001350832|C,-1.6371325773,0.581379696,0.0002331742|C,-1.956 7732137,1.787648012,0.59261121|C,-1.6374520282,2.9939708906,0.00020481 88|H,0.7096893167,3.9114096374,0.5191135011|H,1.0011157133,1.787520953 3,1.6536460842|H,-2.1338922799,1.7878786663,1.6542975159|H,-1.66286074 47,3.0681171954,-1.0711821979|H,-1.8434336411,3.9115561204,0.518680474 5|H,0.5285075306,3.0684782789,-1.071053944|H,0.7084884513,-0.336360218 8,0.5184647107|H,0.5285661643,0.5066090113,-1.071441684|H,-1.663196831 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 16:35:30 2013.