Entering Link 1 = C:\G09W\l1.exe PID= 4988. 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 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\Boat_TS\Boat_TS_HF_3_21G_opt_freq.chk -------------------------------------------------------- # opt=(calcfc,tight,ts,noeigen) freq hf/3-21g scrf=check -------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=20,38=1,40=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=1,70=2,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,70=5,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,7=10,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- Boat TS HF 3-21G optimisation frequency --------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.07019 1.20645 -0.17847 C 1.38952 0. 0.41413 C 1.07094 -1.20634 -0.17847 C -1.07087 -1.20638 -0.17852 C -1.38952 -0.00009 0.41413 C -1.07025 1.2064 -0.17842 H 1.2759 2.12402 0.34023 H 1.56702 -0.00001 1.47576 H -1.56702 -0.00015 1.47576 H -1.0963 1.28084 -1.24976 H -1.27599 2.12394 0.34035 H 1.09619 1.28082 -1.24982 H 1.27615 -2.12389 0.34046 H 1.09633 -1.28093 -1.24978 H -1.09622 -1.28091 -1.24984 H -1.27605 -2.12398 0.34034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1404 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.418 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5721 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.779 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.1418 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4187 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5729 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.5729 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4187 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.5721 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.418 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3626 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6479 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.0877 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.8376 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.8588 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.059 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 76.8515 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.7026 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 42.3629 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 65.0203 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 101.4522 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 121.6901 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.6373 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.464 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.6636 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.4634 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.4918 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.3364 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.6573 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.8859 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.0636 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.809 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.712 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.0332 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 76.8287 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 64.993 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 101.414 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 42.3513 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.3361 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.8061 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.0662 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.8854 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.6579 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 42.3513 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 101.4172 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 76.8282 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 64.9935 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.0296 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.7121 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.6639 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.637 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.4918 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 121.6901 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.4633 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.464 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.363 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.8404 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.8592 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.6473 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.0851 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 101.449 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 76.8521 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 42.363 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.7025 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 65.0197 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.0626 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.833 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0016 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -93.872 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.041 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 111.2097 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 17.3361 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.738 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -25.0933 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -118.9669 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 86.9119 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 22.0806 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -71.793 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.3358 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -99.1671 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 166.9593 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) -0.0033 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.8165 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -175.9755 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.3033 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.7363 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -86.8863 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) 0.0016 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -111.1574 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 99.1214 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 25.0818 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -22.0682 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 93.8885 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -17.2705 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -166.9916 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 118.9687 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 71.8187 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 127.6752 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) -0.0025 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -116.163 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) -0.0025 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -127.6803 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 116.1592 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -116.1642 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 116.158 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) -0.0025 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) -0.0033 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) 0.0016 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.8195 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -93.8855 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 22.0726 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 86.8905 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -71.8145 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -25.0774 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.7405 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -118.9645 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -99.1187 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.3008 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 166.9942 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 111.1598 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 175.9777 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 17.2727 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0016 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -22.0762 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 99.1699 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -111.2074 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 25.0977 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.8299 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -86.9077 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.3384 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.0389 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.7338 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 93.875 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 71.7972 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -166.9567 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -17.334 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 118.9711 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 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 --------------------------------------------------------------------- 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): 4.5345343 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 228.8156000876 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 = 0.6804D-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 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.61D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.89D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.61D-07 9.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.51D-09 7.43D-06. 7 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.56D-12 4.85D-07. Inverted reduced A of dimension 232 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 APT atomic charges: 1 1 C -0.985734 2 C -0.350874 3 C -0.985435 4 C -0.985426 5 C -0.350874 6 C -0.985743 7 H 0.528774 8 H 0.443801 9 H 0.443801 10 H 0.410344 11 H 0.528767 12 H 0.410331 13 H 0.528714 14 H 0.410422 15 H 0.410409 16 H 0.528722 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046629 2 C 0.092927 3 C -0.046298 4 C -0.046295 5 C 0.092927 6 C -0.046632 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): = 587.8856 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= 2.288156000876D+02 E-N=-9.959765906032D+02 KE= 2.312129025651D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.551 0.001 74.201 0.000 -0.026 47.594 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307310 0.000016356 0.000041839 2 6 0.000185802 -0.000130271 -0.000137593 3 6 0.000024764 0.000092567 0.000133486 4 6 -0.000024931 0.000092547 0.000133397 5 6 -0.000185805 -0.000129885 -0.000137578 6 6 0.000307471 0.000016360 0.000041899 7 1 0.000045664 -0.000006423 -0.000017160 8 1 -0.000048293 0.000004096 -0.000004576 9 1 0.000048299 0.000004058 -0.000004581 10 1 -0.000052043 0.000007676 0.000008577 11 1 -0.000045831 -0.000006152 -0.000017675 12 1 0.000052213 0.000008255 0.000008596 13 1 0.000045284 0.000006503 -0.000020681 14 1 0.000009679 0.000009056 -0.000003902 15 1 -0.000009846 0.000008486 -0.000003872 16 1 -0.000045115 0.000006772 -0.000020175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307471 RMS 0.000092246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133375 RMS 0.000020740 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03668 0.00243 0.00637 0.00711 0.00756 Eigenvalues --- 0.01262 0.01414 0.01526 0.01698 0.01804 Eigenvalues --- 0.01856 0.02060 0.02082 0.02087 0.02878 Eigenvalues --- 0.02940 0.03966 0.05358 0.06629 0.07264 Eigenvalues --- 0.08789 0.09056 0.09600 0.10380 0.10422 Eigenvalues --- 0.11084 0.11177 0.11464 0.29164 0.29713 Eigenvalues --- 0.29881 0.29930 0.30493 0.30875 0.33113 Eigenvalues --- 0.33926 0.35379 0.38152 0.38793 0.40174 Eigenvalues --- 0.42447 0.56589 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R22 R16 1 -0.33285 0.33235 -0.19985 -0.19985 0.19968 R14 D59 D14 D24 D51 1 0.19968 0.13524 -0.13523 -0.13519 0.13518 RFO step: Lambda0=5.157406748D-07 Lambda=-1.13226981D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025430 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.00003 0.00000 -0.00019 -0.00019 2.61055 R2 4.04485 -0.00005 0.00000 -0.00087 -0.00087 4.04398 R3 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 R4 4.56941 -0.00001 0.00000 -0.00057 -0.00057 4.56883 R5 4.86050 -0.00001 0.00000 0.00005 0.00005 4.86055 R6 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R7 2.61023 -0.00013 0.00000 0.00033 0.00033 2.61055 R8 5.25162 0.00000 0.00000 0.00106 0.00106 5.25268 R9 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R10 4.04744 0.00003 0.00000 -0.00346 -0.00346 4.04398 R11 2.02942 -0.00001 0.00000 0.00003 0.00003 2.02944 R12 2.02996 -0.00001 0.00000 0.00008 0.00008 2.03003 R13 4.57063 0.00002 0.00000 -0.00180 -0.00180 4.56883 R14 4.86200 0.00003 0.00000 -0.00145 -0.00145 4.86055 R15 2.61022 -0.00013 0.00000 0.00033 0.00033 2.61055 R16 4.86202 0.00003 0.00000 -0.00147 -0.00147 4.86055 R17 4.57061 0.00002 0.00000 -0.00177 -0.00177 4.56883 R18 2.02996 -0.00001 0.00000 0.00007 0.00007 2.03003 R19 2.02941 -0.00001 0.00000 0.00003 0.00003 2.02944 R20 2.61074 0.00003 0.00000 -0.00019 -0.00019 2.61055 R21 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R22 4.86048 -0.00001 0.00000 0.00007 0.00007 4.86055 R23 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R24 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 R25 4.56943 -0.00001 0.00000 -0.00060 -0.00060 4.56883 A1 1.80402 0.00001 0.00000 0.00040 0.00040 1.80442 A2 2.08825 -0.00001 0.00000 -0.00015 -0.00015 2.08810 A3 2.00866 0.00001 0.00000 0.00036 0.00036 2.00902 A4 2.02175 0.00001 0.00000 0.00045 0.00045 2.02220 A5 2.07448 -0.00001 0.00000 -0.00009 -0.00009 2.07439 A6 1.93834 0.00002 0.00000 0.00042 0.00042 1.93877 A7 1.34131 0.00002 0.00000 0.00056 0.00056 1.34187 A8 2.00194 -0.00001 0.00000 -0.00029 -0.00029 2.00165 A9 0.73937 0.00000 0.00000 -0.00003 -0.00003 0.73934 A10 1.13482 0.00002 0.00000 0.00004 0.00004 1.13485 A11 1.77068 0.00002 0.00000 -0.00003 -0.00003 1.77065 A12 2.12389 0.00000 0.00000 -0.00010 -0.00010 2.12379 A13 1.33757 -0.00001 0.00000 -0.00040 -0.00040 1.33718 A14 2.05013 -0.00001 0.00000 -0.00024 -0.00024 2.04989 A15 1.33803 -0.00001 0.00000 -0.00086 -0.00086 1.33717 A16 2.05012 0.00000 0.00000 -0.00023 -0.00023 2.04989 A17 1.73646 0.00000 0.00000 -0.00021 -0.00021 1.73625 A18 1.80356 0.00001 0.00000 0.00086 0.00086 1.80442 A19 2.08841 0.00001 0.00000 -0.00031 -0.00032 2.08810 A20 2.07495 -0.00001 0.00000 -0.00056 -0.00056 2.07439 A21 2.00824 0.00000 0.00000 0.00078 0.00078 2.00902 A22 2.02125 0.00001 0.00000 0.00095 0.00095 2.02220 A23 2.00210 0.00000 0.00000 -0.00045 -0.00045 2.00165 A24 1.93790 0.00000 0.00000 0.00087 0.00087 1.93877 A25 1.34091 0.00001 0.00000 0.00096 0.00096 1.34187 A26 1.13434 0.00000 0.00000 0.00051 0.00051 1.13485 A27 1.77001 0.00000 0.00000 0.00064 0.00064 1.77065 A28 0.73917 -0.00001 0.00000 0.00017 0.00017 0.73934 A29 1.80356 0.00001 0.00000 0.00086 0.00086 1.80442 A30 2.02120 0.00001 0.00000 0.00100 0.00100 2.02220 A31 2.00828 0.00000 0.00000 0.00073 0.00073 2.00902 A32 2.07494 -0.00001 0.00000 -0.00056 -0.00056 2.07439 A33 2.08842 0.00001 0.00000 -0.00032 -0.00033 2.08810 A34 0.73917 -0.00001 0.00000 0.00017 0.00017 0.73934 A35 1.77006 -0.00001 0.00000 0.00058 0.00058 1.77065 A36 1.34090 0.00001 0.00000 0.00096 0.00097 1.34187 A37 1.13435 0.00000 0.00000 0.00050 0.00050 1.13485 A38 1.93783 0.00000 0.00000 0.00093 0.00093 1.93877 A39 2.00210 0.00000 0.00000 -0.00045 -0.00045 2.00165 A40 1.33804 -0.00001 0.00000 -0.00086 -0.00086 1.33717 A41 1.33757 -0.00001 0.00000 -0.00039 -0.00039 1.33717 A42 1.73646 0.00000 0.00000 -0.00021 -0.00021 1.73625 A43 2.12389 0.00000 0.00000 -0.00010 -0.00010 2.12379 A44 2.05012 0.00000 0.00000 -0.00023 -0.00023 2.04989 A45 2.05013 -0.00001 0.00000 -0.00024 -0.00024 2.04989 A46 1.80402 0.00001 0.00000 0.00039 0.00039 1.80442 A47 2.02180 0.00001 0.00000 0.00040 0.00040 2.02220 A48 2.07449 -0.00001 0.00000 -0.00010 -0.00010 2.07439 A49 2.08824 -0.00001 0.00000 -0.00014 -0.00014 2.08810 A50 2.00861 0.00001 0.00000 0.00040 0.00040 2.00902 A51 1.77062 0.00002 0.00000 0.00003 0.00003 1.77065 A52 1.34132 0.00002 0.00000 0.00055 0.00055 1.34187 A53 0.73937 0.00000 0.00000 -0.00004 -0.00004 0.73934 A54 2.00194 -0.00001 0.00000 -0.00028 -0.00028 2.00165 A55 1.13481 0.00002 0.00000 0.00005 0.00005 1.13485 A56 1.93841 0.00002 0.00000 0.00036 0.00036 1.93877 D1 1.13155 -0.00002 0.00000 -0.00140 -0.00140 1.13015 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D3 -1.63837 0.00001 0.00000 0.00037 0.00037 -1.63800 D4 3.07250 0.00001 0.00000 -0.00055 -0.00055 3.07194 D5 1.94098 0.00003 0.00000 0.00082 0.00082 1.94179 D6 0.30257 0.00003 0.00000 0.00122 0.00122 0.30379 D7 0.69356 -0.00002 0.00000 -0.00156 -0.00156 0.69200 D8 -0.43796 0.00000 0.00000 -0.00018 -0.00018 -0.43814 D9 -2.07636 0.00000 0.00000 0.00021 0.00021 -2.07615 D10 1.51690 -0.00001 0.00000 -0.00143 -0.00143 1.51547 D11 0.38538 0.00000 0.00000 -0.00006 -0.00006 0.38532 D12 -1.25302 0.00001 0.00000 0.00034 0.00034 -1.25268 D13 -0.59927 -0.00004 0.00000 -0.00173 -0.00173 -0.60100 D14 -1.73079 -0.00003 0.00000 -0.00035 -0.00035 -1.73115 D15 2.91399 -0.00002 0.00000 0.00005 0.00005 2.91404 D16 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D17 -1.13126 0.00002 0.00000 0.00111 0.00111 -1.13015 D18 -3.07135 0.00000 0.00000 -0.00059 -0.00059 -3.07194 D19 0.59871 0.00001 0.00000 0.00229 0.00229 0.60100 D20 -0.69353 0.00002 0.00000 0.00153 0.00153 -0.69200 D21 -1.51645 0.00002 0.00000 0.00098 0.00098 -1.51547 D22 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D23 -1.94006 -0.00001 0.00000 -0.00173 -0.00173 -1.94180 D24 1.73000 -0.00001 0.00000 0.00115 0.00115 1.73115 D25 0.43776 0.00000 0.00000 0.00038 0.00038 0.43814 D26 -0.38516 0.00001 0.00000 -0.00016 -0.00016 -0.38532 D27 1.63866 -0.00001 0.00000 -0.00066 -0.00066 1.63801 D28 -0.30143 -0.00002 0.00000 -0.00236 -0.00236 -0.30379 D29 -2.91455 -0.00001 0.00000 0.00052 0.00052 -2.91403 D30 2.07640 -0.00001 0.00000 -0.00025 -0.00025 2.07615 D31 1.25347 0.00000 0.00000 -0.00079 -0.00079 1.25268 D32 2.22835 0.00001 0.00000 0.00053 0.00053 2.22889 D33 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D34 -2.02743 0.00001 0.00000 0.00028 0.00028 -2.02715 D35 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D36 -2.22844 -0.00001 0.00000 -0.00045 -0.00045 -2.22889 D37 2.02736 0.00000 0.00000 -0.00021 -0.00021 2.02715 D38 -2.02745 0.00000 0.00000 0.00030 0.00030 -2.02715 D39 2.02734 -0.00001 0.00000 -0.00019 -0.00019 2.02715 D40 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D41 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D42 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D43 1.13131 -0.00002 0.00000 -0.00117 -0.00117 1.13015 D44 -1.63861 0.00001 0.00000 0.00061 0.00061 -1.63800 D45 0.38524 -0.00001 0.00000 0.00008 0.00008 0.38532 D46 1.51653 -0.00002 0.00000 -0.00105 -0.00105 1.51547 D47 -1.25340 0.00000 0.00000 0.00072 0.00072 -1.25268 D48 -0.43768 0.00000 0.00000 -0.00046 -0.00046 -0.43814 D49 0.69360 -0.00002 0.00000 -0.00160 -0.00160 0.69200 D50 -2.07632 0.00001 0.00000 0.00017 0.00017 -2.07615 D51 -1.72995 0.00001 0.00000 -0.00120 -0.00120 -1.73115 D52 -0.59866 -0.00001 0.00000 -0.00234 -0.00234 -0.60100 D53 2.91460 0.00001 0.00000 -0.00056 -0.00056 2.91403 D54 1.94010 0.00001 0.00000 0.00169 0.00169 1.94180 D55 3.07139 0.00000 0.00000 0.00055 0.00055 3.07194 D56 0.30146 0.00002 0.00000 0.00233 0.00233 0.30379 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 -0.38530 0.00000 0.00000 -0.00002 -0.00002 -0.38532 D59 1.73084 0.00003 0.00000 0.00030 0.00030 1.73115 D60 -1.94093 -0.00003 0.00000 -0.00086 -0.00086 -1.94179 D61 0.43804 0.00000 0.00000 0.00011 0.00011 0.43814 D62 -1.13149 0.00002 0.00000 0.00135 0.00135 -1.13015 D63 -1.51683 0.00001 0.00000 0.00135 0.00135 -1.51547 D64 0.59932 0.00004 0.00000 0.00168 0.00168 0.60100 D65 -3.07246 -0.00001 0.00000 0.00052 0.00052 -3.07194 D66 -0.69349 0.00002 0.00000 0.00148 0.00148 -0.69200 D67 1.63843 -0.00001 0.00000 -0.00042 -0.00042 1.63801 D68 1.25310 -0.00001 0.00000 -0.00042 -0.00042 1.25268 D69 -2.91394 0.00002 0.00000 -0.00009 -0.00009 -2.91403 D70 -0.30253 -0.00003 0.00000 -0.00126 -0.00126 -0.30379 D71 2.07644 0.00000 0.00000 -0.00029 -0.00029 2.07615 Item Value Threshold Converged? Maximum Force 0.000133 0.000015 NO RMS Force 0.000021 0.000010 NO Maximum Displacement 0.001734 0.000060 NO RMS Displacement 0.000254 0.000040 NO Predicted change in Energy=-3.082609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069960 1.206402 -0.178355 2 6 0 1.389798 0.000026 0.413884 3 6 0 1.070023 -1.206374 -0.178342 4 6 0 -1.069959 -1.206430 -0.178343 5 6 0 -1.389798 -0.000047 0.413884 6 6 0 -1.070023 1.206346 -0.178355 7 1 0 1.276199 2.123886 0.340321 8 1 0 1.567072 0.000036 1.475556 9 1 0 -1.567072 -0.000046 1.475556 10 1 0 -1.096157 1.280961 -1.249690 11 1 0 -1.276310 2.123819 0.340322 12 1 0 1.096090 1.281018 -1.249690 13 1 0 1.276310 -2.123841 0.340344 14 1 0 1.096157 -1.281000 -1.249676 15 1 0 -1.096090 -1.281057 -1.249676 16 1 0 -1.276199 -2.123908 0.340344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381444 0.000000 3 C 2.412776 1.381444 0.000000 4 C 3.225060 2.802976 2.139982 0.000000 5 C 2.802977 2.779597 2.802976 1.381444 0.000000 6 C 2.139983 2.802977 3.225060 2.412776 1.381444 7 H 1.073935 2.128168 3.376707 4.106637 3.409405 8 H 2.106623 1.076370 2.106623 3.338394 3.141692 9 H 3.338394 3.141692 3.338394 2.106623 1.076370 10 H 2.417722 3.253959 3.467990 2.708428 2.120067 11 H 2.572092 3.409405 4.106638 3.376707 2.128168 12 H 1.074248 2.120067 2.708428 3.467990 3.253959 13 H 3.376707 2.128167 1.073935 2.572093 3.409405 14 H 2.708428 2.120067 1.074247 2.417721 3.253959 15 H 3.467990 3.253959 2.417721 1.074247 2.120067 16 H 4.106638 3.409405 2.572093 1.073935 2.128167 6 7 8 9 10 6 C 0.000000 7 H 2.572092 0.000000 8 H 3.338394 2.425717 0.000000 9 H 2.106623 3.726128 3.134143 0.000000 10 H 1.074248 2.977705 4.020015 3.047901 0.000000 11 H 1.073935 2.552508 3.726128 2.425717 1.808591 12 H 2.417722 1.808591 3.047901 4.020015 2.192247 13 H 4.106638 4.247727 2.425716 3.726128 4.444039 14 H 3.467990 3.762147 3.047901 4.020015 3.371926 15 H 2.708428 4.444039 4.020015 3.047901 2.562018 16 H 3.376707 4.955652 3.726128 2.425716 3.762147 11 12 13 14 15 11 H 0.000000 12 H 2.977706 0.000000 13 H 4.955652 3.762147 0.000000 14 H 4.444039 2.562018 1.808590 0.000000 15 H 3.762147 3.371925 2.977706 2.192247 0.000000 16 H 4.247727 4.444039 2.552510 2.977706 1.808590 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 -1.069991 1.206387 0.178354 2 6 0 -1.389798 0.000002 -0.413885 3 6 0 -1.069991 -1.206389 0.178341 4 6 0 1.069991 -1.206389 0.178341 5 6 0 1.389798 0.000002 -0.413885 6 6 0 1.069992 1.206387 0.178354 7 1 0 -1.276254 2.123865 -0.340322 8 1 0 -1.567072 0.000008 -1.475557 9 1 0 1.567072 0.000007 -1.475557 10 1 0 1.096124 1.281002 1.249688 11 1 0 1.276255 2.123865 -0.340323 12 1 0 -1.096123 1.281002 1.249689 13 1 0 -1.276255 -2.123861 -0.340345 14 1 0 -1.096124 -1.281015 1.249675 15 1 0 1.096123 -1.281016 1.249675 16 1 0 1.276255 -2.123862 -0.340345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349413 3.7587349 2.3801752 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 228.8318183516 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) = -231.602802490 A.U. after 9 cycles Convg = 0.7801D-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 0.000000140 0.000000221 0.000000039 2 6 -0.000000161 0.000000154 0.000000076 3 6 0.000000067 -0.000000406 0.000000064 4 6 -0.000000069 -0.000000410 0.000000062 5 6 0.000000164 0.000000156 0.000000072 6 6 -0.000000136 0.000000219 0.000000038 7 1 -0.000000010 0.000000013 -0.000000030 8 1 0.000000042 0.000000020 0.000000028 9 1 -0.000000046 0.000000019 0.000000027 10 1 0.000000032 0.000000015 -0.000000015 11 1 0.000000012 0.000000015 -0.000000030 12 1 -0.000000034 0.000000017 -0.000000016 13 1 -0.000000076 -0.000000016 -0.000000025 14 1 -0.000000018 0.000000000 -0.000000134 15 1 0.000000012 -0.000000003 -0.000000136 16 1 0.000000080 -0.000000014 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000410 RMS 0.000000118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000403 RMS 0.000000059 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03668 0.00243 0.00637 0.00711 0.00757 Eigenvalues --- 0.01262 0.01414 0.01526 0.01698 0.01804 Eigenvalues --- 0.01856 0.02060 0.02082 0.02088 0.02878 Eigenvalues --- 0.02940 0.03966 0.05358 0.06629 0.07264 Eigenvalues --- 0.08789 0.09056 0.09600 0.10380 0.10421 Eigenvalues --- 0.11084 0.11177 0.11464 0.29164 0.29713 Eigenvalues --- 0.29881 0.29930 0.30492 0.30875 0.33113 Eigenvalues --- 0.33926 0.35379 0.38152 0.38793 0.40174 Eigenvalues --- 0.42447 0.56590 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R22 R16 1 0.33285 -0.33245 0.19985 0.19984 -0.19973 R14 D59 D14 D24 D51 1 -0.19972 -0.13521 0.13520 0.13512 -0.13512 RFO step: Lambda0=1.092216595D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04398 0.00000 0.00000 0.00000 0.00000 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 4.56883 0.00000 0.00000 0.00000 0.00000 4.56883 R5 4.86055 0.00000 0.00000 0.00000 0.00000 4.86055 R6 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R7 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R8 5.25268 0.00000 0.00000 0.00000 0.00000 5.25268 R9 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R10 4.04398 0.00000 0.00000 0.00000 0.00000 4.04398 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R13 4.56883 0.00000 0.00000 0.00000 0.00000 4.56883 R14 4.86055 0.00000 0.00000 0.00000 0.00000 4.86055 R15 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R16 4.86055 0.00000 0.00000 0.00000 0.00000 4.86055 R17 4.56883 0.00000 0.00000 0.00000 0.00000 4.56883 R18 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R19 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R20 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R21 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R22 4.86055 0.00000 0.00000 0.00000 0.00000 4.86055 R23 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R24 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R25 4.56883 0.00000 0.00000 0.00000 0.00000 4.56883 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A3 2.00902 0.00000 0.00000 0.00000 0.00000 2.00902 A4 2.02220 0.00000 0.00000 0.00000 0.00000 2.02220 A5 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A6 1.93877 0.00000 0.00000 0.00000 0.00000 1.93877 A7 1.34187 0.00000 0.00000 0.00000 0.00000 1.34187 A8 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A9 0.73934 0.00000 0.00000 0.00000 0.00000 0.73934 A10 1.13485 0.00000 0.00000 0.00000 0.00000 1.13485 A11 1.77065 0.00000 0.00000 0.00000 0.00000 1.77065 A12 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A13 1.33718 0.00000 0.00000 0.00000 0.00000 1.33718 A14 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A15 1.33717 0.00000 0.00000 0.00000 0.00000 1.33718 A16 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A17 1.73625 0.00000 0.00000 0.00000 0.00000 1.73625 A18 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A19 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A20 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A21 2.00902 0.00000 0.00000 0.00000 0.00000 2.00902 A22 2.02220 0.00000 0.00000 0.00000 0.00000 2.02220 A23 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A24 1.93877 0.00000 0.00000 0.00000 0.00000 1.93877 A25 1.34187 0.00000 0.00000 0.00000 0.00000 1.34187 A26 1.13485 0.00000 0.00000 0.00000 0.00000 1.13485 A27 1.77065 0.00000 0.00000 0.00000 0.00000 1.77065 A28 0.73934 0.00000 0.00000 0.00000 0.00000 0.73934 A29 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A30 2.02220 0.00000 0.00000 0.00000 0.00000 2.02220 A31 2.00902 0.00000 0.00000 0.00000 0.00000 2.00902 A32 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A33 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A34 0.73934 0.00000 0.00000 0.00000 0.00000 0.73934 A35 1.77065 0.00000 0.00000 0.00000 0.00000 1.77065 A36 1.34187 0.00000 0.00000 0.00000 0.00000 1.34187 A37 1.13485 0.00000 0.00000 0.00000 0.00000 1.13485 A38 1.93877 0.00000 0.00000 0.00000 0.00000 1.93877 A39 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A40 1.33717 0.00000 0.00000 0.00000 0.00000 1.33718 A41 1.33717 0.00000 0.00000 0.00000 0.00000 1.33718 A42 1.73625 0.00000 0.00000 0.00000 0.00000 1.73625 A43 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A44 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A45 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A46 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A47 2.02220 0.00000 0.00000 0.00000 0.00000 2.02220 A48 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A49 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A50 2.00902 0.00000 0.00000 0.00000 0.00000 2.00902 A51 1.77065 0.00000 0.00000 0.00000 0.00000 1.77065 A52 1.34187 0.00000 0.00000 0.00000 0.00000 1.34187 A53 0.73934 0.00000 0.00000 0.00000 0.00000 0.73934 A54 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A55 1.13485 0.00000 0.00000 0.00000 0.00000 1.13485 A56 1.93877 0.00000 0.00000 0.00000 0.00000 1.93877 D1 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63801 D4 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D5 1.94179 0.00000 0.00000 0.00000 0.00000 1.94179 D6 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D7 0.69200 0.00000 0.00000 0.00000 0.00000 0.69200 D8 -0.43814 0.00000 0.00000 0.00000 0.00000 -0.43814 D9 -2.07615 0.00000 0.00000 0.00000 0.00000 -2.07615 D10 1.51547 0.00000 0.00000 0.00000 0.00000 1.51547 D11 0.38532 0.00000 0.00000 0.00000 0.00000 0.38532 D12 -1.25268 0.00000 0.00000 0.00000 0.00000 -1.25268 D13 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D14 -1.73115 0.00000 0.00000 0.00000 0.00000 -1.73114 D15 2.91404 0.00000 0.00000 0.00000 0.00000 2.91404 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D18 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D19 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D20 -0.69200 0.00000 0.00000 0.00000 0.00000 -0.69200 D21 -1.51547 0.00000 0.00000 0.00000 0.00000 -1.51547 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.94180 0.00000 0.00000 0.00000 0.00000 -1.94179 D24 1.73115 0.00000 0.00000 0.00000 0.00000 1.73114 D25 0.43814 0.00000 0.00000 0.00000 0.00000 0.43814 D26 -0.38532 0.00000 0.00000 0.00000 0.00000 -0.38532 D27 1.63801 0.00000 0.00000 0.00000 0.00000 1.63801 D28 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D29 -2.91403 0.00000 0.00000 0.00000 0.00000 -2.91404 D30 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 D31 1.25268 0.00000 0.00000 0.00000 0.00000 1.25268 D32 2.22889 0.00000 0.00000 0.00000 0.00000 2.22889 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02715 0.00000 0.00000 0.00000 0.00000 -2.02715 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.22889 0.00000 0.00000 0.00000 0.00000 -2.22889 D37 2.02715 0.00000 0.00000 0.00000 0.00000 2.02715 D38 -2.02715 0.00000 0.00000 0.00000 0.00000 -2.02715 D39 2.02715 0.00000 0.00000 0.00000 0.00000 2.02715 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D44 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63801 D45 0.38532 0.00000 0.00000 0.00000 0.00000 0.38532 D46 1.51547 0.00000 0.00000 0.00000 0.00000 1.51547 D47 -1.25268 0.00000 0.00000 0.00000 0.00000 -1.25268 D48 -0.43814 0.00000 0.00000 0.00000 0.00000 -0.43814 D49 0.69200 0.00000 0.00000 0.00000 0.00000 0.69200 D50 -2.07615 0.00000 0.00000 0.00000 0.00000 -2.07615 D51 -1.73115 0.00000 0.00000 0.00000 0.00000 -1.73114 D52 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D53 2.91403 0.00000 0.00000 0.00000 0.00000 2.91404 D54 1.94180 0.00000 0.00000 0.00000 0.00000 1.94179 D55 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D56 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.38532 0.00000 0.00000 0.00000 0.00000 -0.38532 D59 1.73115 0.00000 0.00000 0.00000 0.00000 1.73114 D60 -1.94179 0.00000 0.00000 0.00000 0.00000 -1.94179 D61 0.43814 0.00000 0.00000 0.00000 0.00000 0.43814 D62 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D63 -1.51547 0.00000 0.00000 0.00000 0.00000 -1.51547 D64 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D65 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D66 -0.69200 0.00000 0.00000 0.00000 0.00000 -0.69200 D67 1.63801 0.00000 0.00000 0.00000 0.00000 1.63801 D68 1.25268 0.00000 0.00000 0.00000 0.00000 1.25268 D69 -2.91403 0.00000 0.00000 0.00000 0.00000 -2.91404 D70 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D71 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000002 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy=-8.861998D-13 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) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4177 -DE/DX = 0.0 ! ! R5 R(1,11) 2.5721 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R8 R(2,5) 2.7796 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R10 R(3,4) 2.14 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4177 -DE/DX = 0.0 ! ! R14 R(3,16) 2.5721 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R16 R(4,13) 2.5721 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4177 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R22 R(6,7) 2.5721 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R24 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4177 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3855 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6393 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.1083 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.8633 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.8535 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.0831 -DE/DX = 0.0 ! ! A7 A(7,1,11) 76.8834 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.6862 -DE/DX = 0.0 ! ! A9 A(10,1,11) 42.3609 -DE/DX = 0.0 ! ! A10 A(10,1,12) 65.0224 -DE/DX = 0.0 ! ! A11 A(11,1,12) 101.4506 -DE/DX = 0.0 ! ! A12 A(1,2,3) 121.6842 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.6145 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.4503 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.6145 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.4503 -DE/DX = 0.0 ! ! A17 A(5,2,8) 99.4795 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.3855 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.6392 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.8535 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.1083 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.8633 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.6861 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.0831 -DE/DX = 0.0 ! ! A25 A(13,3,16) 76.8835 -DE/DX = 0.0 ! ! A26 A(14,3,15) 65.0224 -DE/DX = 0.0 ! ! A27 A(14,3,16) 101.4506 -DE/DX = 0.0 ! ! A28 A(15,3,16) 42.3609 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.3855 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.8633 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.1083 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.8535 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.6392 -DE/DX = 0.0 ! ! A34 A(13,4,14) 42.3609 -DE/DX = 0.0 ! ! A35 A(13,4,15) 101.4506 -DE/DX = 0.0 ! ! A36 A(13,4,16) 76.8835 -DE/DX = 0.0 ! ! A37 A(14,4,15) 65.0224 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.0831 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.6861 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.6145 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.6145 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.4795 -DE/DX = 0.0 ! ! A43 A(4,5,6) 121.6842 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.4503 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.4503 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.3855 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.8633 -DE/DX = 0.0 ! ! A48 A(5,6,10) 118.8535 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.6393 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.1083 -DE/DX = 0.0 ! ! A51 A(7,6,10) 101.4506 -DE/DX = 0.0 ! ! A52 A(7,6,11) 76.8834 -DE/DX = 0.0 ! ! A53 A(7,6,12) 42.3609 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.6862 -DE/DX = 0.0 ! ! A55 A(10,6,12) 65.0223 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.0831 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7527 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -93.8508 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.0093 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 111.2567 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 17.4059 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.6489 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -25.1038 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -118.9546 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 86.8301 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 22.0774 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -71.7734 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.4346 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -99.1873 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 166.9619 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.7527 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.0094 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.4347 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.6489 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -86.8301 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -111.2567 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 99.1873 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 25.1038 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -22.0774 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 93.8508 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -17.4059 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -166.9619 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 118.9546 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 71.7734 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 127.7058 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -116.1471 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -127.7059 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 116.1471 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -116.1471 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 116.1471 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.7527 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -93.8508 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 22.0774 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 86.8301 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -71.7733 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -25.1038 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.6489 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -118.9546 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -99.1873 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.4346 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 166.9619 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 111.2567 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.0094 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 17.406 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -22.0774 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 99.1873 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -111.2566 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 25.1038 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.7527 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -86.8301 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.4346 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.0093 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.6489 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 93.8508 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 71.7734 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -166.9619 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -17.4059 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 118.9546 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069960 1.206402 -0.178355 2 6 0 1.389798 0.000026 0.413884 3 6 0 1.070023 -1.206374 -0.178342 4 6 0 -1.069959 -1.206430 -0.178343 5 6 0 -1.389798 -0.000047 0.413884 6 6 0 -1.070023 1.206346 -0.178355 7 1 0 1.276199 2.123886 0.340321 8 1 0 1.567072 0.000036 1.475556 9 1 0 -1.567072 -0.000046 1.475556 10 1 0 -1.096157 1.280961 -1.249690 11 1 0 -1.276310 2.123819 0.340322 12 1 0 1.096090 1.281018 -1.249690 13 1 0 1.276310 -2.123841 0.340344 14 1 0 1.096157 -1.281000 -1.249676 15 1 0 -1.096090 -1.281057 -1.249676 16 1 0 -1.276199 -2.123908 0.340344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381444 0.000000 3 C 2.412776 1.381444 0.000000 4 C 3.225060 2.802976 2.139982 0.000000 5 C 2.802977 2.779597 2.802976 1.381444 0.000000 6 C 2.139983 2.802977 3.225060 2.412776 1.381444 7 H 1.073935 2.128168 3.376707 4.106637 3.409405 8 H 2.106623 1.076370 2.106623 3.338394 3.141692 9 H 3.338394 3.141692 3.338394 2.106623 1.076370 10 H 2.417722 3.253959 3.467990 2.708428 2.120067 11 H 2.572092 3.409405 4.106638 3.376707 2.128168 12 H 1.074248 2.120067 2.708428 3.467990 3.253959 13 H 3.376707 2.128167 1.073935 2.572093 3.409405 14 H 2.708428 2.120067 1.074247 2.417721 3.253959 15 H 3.467990 3.253959 2.417721 1.074247 2.120067 16 H 4.106638 3.409405 2.572093 1.073935 2.128167 6 7 8 9 10 6 C 0.000000 7 H 2.572092 0.000000 8 H 3.338394 2.425717 0.000000 9 H 2.106623 3.726128 3.134143 0.000000 10 H 1.074248 2.977705 4.020015 3.047901 0.000000 11 H 1.073935 2.552508 3.726128 2.425717 1.808591 12 H 2.417722 1.808591 3.047901 4.020015 2.192247 13 H 4.106638 4.247727 2.425716 3.726128 4.444039 14 H 3.467990 3.762147 3.047901 4.020015 3.371926 15 H 2.708428 4.444039 4.020015 3.047901 2.562018 16 H 3.376707 4.955652 3.726128 2.425716 3.762147 11 12 13 14 15 11 H 0.000000 12 H 2.977706 0.000000 13 H 4.955652 3.762147 0.000000 14 H 4.444039 2.562018 1.808590 0.000000 15 H 3.762147 3.371925 2.977706 2.192247 0.000000 16 H 4.247727 4.444039 2.552510 2.977706 1.808590 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 -1.069991 1.206387 0.178354 2 6 0 -1.389798 0.000002 -0.413885 3 6 0 -1.069991 -1.206389 0.178341 4 6 0 1.069991 -1.206389 0.178341 5 6 0 1.389798 0.000002 -0.413885 6 6 0 1.069992 1.206387 0.178354 7 1 0 -1.276254 2.123865 -0.340322 8 1 0 -1.567072 0.000008 -1.475557 9 1 0 1.567072 0.000007 -1.475557 10 1 0 1.096124 1.281002 1.249688 11 1 0 1.276255 2.123865 -0.340323 12 1 0 -1.096123 1.281002 1.249689 13 1 0 -1.276255 -2.123861 -0.340345 14 1 0 -1.096124 -1.281015 1.249675 15 1 0 1.096123 -1.281016 1.249675 16 1 0 1.276255 -2.123862 -0.340345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349413 3.7587349 2.3801752 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31745 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61230 1.78588 Alpha virt. eigenvalues -- 1.84859 1.86657 1.97391 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342117 0.439227 -0.105803 -0.020010 -0.032993 0.081179 2 C 0.439227 5.281977 0.439227 -0.032993 -0.086029 -0.032993 3 C -0.105803 0.439227 5.342117 0.081180 -0.032993 -0.020010 4 C -0.020010 -0.032993 0.081180 5.342117 0.439227 -0.105803 5 C -0.032993 -0.086029 -0.032993 0.439227 5.281977 0.439227 6 C 0.081179 -0.032993 -0.020010 -0.105803 0.439227 5.342117 7 H 0.392459 -0.044228 0.003247 0.000120 0.000417 -0.009492 8 H -0.043470 0.407757 -0.043470 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043470 0.407757 -0.043470 10 H -0.016284 -0.000075 0.000332 0.000909 -0.054304 0.395188 11 H -0.009492 0.000417 0.000120 0.003247 -0.044228 0.392459 12 H 0.395188 -0.054304 0.000909 0.000332 -0.000075 -0.016284 13 H 0.003247 -0.044228 0.392459 -0.009492 0.000417 0.000120 14 H 0.000909 -0.054304 0.395188 -0.016284 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016284 0.395188 -0.054304 0.000909 16 H 0.000120 0.000417 -0.009492 0.392459 -0.044228 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043470 0.000474 -0.016284 -0.009492 0.395188 2 C -0.044228 0.407757 -0.000293 -0.000075 0.000417 -0.054304 3 C 0.003247 -0.043470 0.000474 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043470 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407757 -0.054304 -0.044228 -0.000075 6 C -0.009492 0.000474 -0.043470 0.395188 0.392459 -0.016284 7 H 0.468337 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469750 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469750 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477432 -0.023485 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023485 0.468337 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001575 0.000226 0.477432 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044228 -0.054304 -0.000075 0.000417 3 C 0.392459 0.395188 -0.016284 -0.009492 4 C -0.009492 -0.016284 0.395188 0.392459 5 C 0.000417 -0.000075 -0.054304 -0.044228 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468337 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477432 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477432 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468337 Mulliken atomic charges: 1 1 C -0.427201 2 C -0.219501 3 C -0.427201 4 C -0.427201 5 C -0.219501 6 C -0.427201 7 H 0.214948 8 H 0.208755 9 H 0.208755 10 H 0.217625 11 H 0.214948 12 H 0.217625 13 H 0.214948 14 H 0.217625 15 H 0.217625 16 H 0.214948 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010746 3 C 0.005373 4 C 0.005373 5 C -0.010746 6 C 0.005373 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8230 YY= -35.7150 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9292 YY= 3.1788 ZZ= 2.7505 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4130 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2483 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4207 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1819 YYYY= -307.7762 ZZZZ= -89.1393 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0006 ZZZX= 0.0000 ZZZY= -0.0006 XXYY= -116.4723 XXZZ= -75.9979 YYZZ= -68.2309 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288318183516D+02 E-N=-9.960092321172D+02 KE= 2.312135978874D+02 1|1|UNPC-CHWS-266|FTS|RHF|3-21G|C6H10|JL5810|15-Mar-2013|0||# opt=(cal cfc,tight,ts,noeigen) freq hf/3-21g scrf=check||Boat TS HF 3-21G optim isation frequency||0,1|C,1.0699597602,1.2064022149,-0.1783552459|C,1.3 897984882,0.0000255944,0.41388415|C,1.0700225913,-1.2063739939,-0.1783 423571|C,-1.0699594624,-1.2064298933,-0.1783425189|C,-1.3897984913,-0. 0000471611,0.4138842218|C,-1.0700229314,1.2063462888,-0.1783550137|H,1 .2761986311,2.1238855877,0.3403214077|H,1.5670717519,0.0000357377,1.47 55557381|H,-1.5670716917,-0.0000464606,1.4755558203|H,-1.0961572877,1. 2809608507,-1.2496895347|H,-1.2763097241,2.123818773,0.3403218425|H,1. 0960900585,1.2810179335,-1.2496897858|H,1.2763104077,-2.1238409153,0.3 403439952|H,1.0961570803,-1.2809999743,-1.2496759337|H,-1.0960898733,- 1.2810569337,-1.2496761194|H,-1.2761993973,-2.1239077483,0.3403435336| |Version=EM64W-G09RevC.01|State=1-A|HF=-231.6028025|RMSD=7.801e-009|RM SF=1.175e-007|Dipole=0.,-0.0000001,-0.0623106|Quadrupole=-4.4082481,2. 3633348,2.0449133,-0.000177,0.,-0.0000014|PG=C01 [X(C6H10)]||@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:29:10 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=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=1,7=10,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\Cope_Rearrangement\Boat_TS\Boat_TS_HF_3_21G_opt_freq.chk --------------------------------------- Boat TS HF 3-21G optimisation frequency --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0699597602,1.2064022149,-0.1783552459 C,0,1.3897984882,0.0000255944,0.41388415 C,0,1.0700225913,-1.2063739939,-0.1783423571 C,0,-1.0699594624,-1.2064298933,-0.1783425189 C,0,-1.3897984913,-0.0000471611,0.4138842218 C,0,-1.0700229314,1.2063462888,-0.1783550137 H,0,1.2761986311,2.1238855877,0.3403214077 H,0,1.5670717519,0.0000357377,1.4755557381 H,0,-1.5670716917,-0.0000464606,1.4755558203 H,0,-1.0961572877,1.2809608507,-1.2496895347 H,0,-1.2763097241,2.123818773,0.3403218425 H,0,1.0960900585,1.2810179335,-1.2496897858 H,0,1.2763104077,-2.1238409153,0.3403439952 H,0,1.0961570803,-1.2809999743,-1.2496759337 H,0,-1.0960898733,-1.2810569337,-1.2496761194 H,0,-1.2761993973,-2.1239077483,0.3403435336 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) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4177 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5721 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.7796 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4177 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5721 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.5721 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4177 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.5721 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4177 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3855 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6393 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.1083 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.8633 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.8535 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.0831 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 76.8834 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.6862 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 42.3609 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 65.0224 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 101.4506 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 121.6842 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.6145 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.4503 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.6145 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.4503 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.4795 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.3855 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.6392 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.8535 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.1083 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.8633 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.6861 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.0831 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 76.8835 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 65.0224 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 101.4506 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 42.3609 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.3855 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.8633 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.1083 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.8535 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.6392 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 42.3609 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 101.4506 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 76.8835 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 65.0224 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.0831 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.6861 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.6145 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.6145 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.4795 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 121.6842 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.4503 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.4503 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.3855 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.8633 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.8535 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.6393 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.1083 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 101.4506 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 76.8834 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 42.3609 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.6862 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 65.0223 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.0831 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7527 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -93.8508 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.0093 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 111.2567 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 17.4059 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.6489 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -25.1038 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -118.9546 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 86.8301 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 22.0774 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -71.7734 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.4346 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -99.1873 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 166.9619 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.7527 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.0094 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.4347 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.6489 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -86.8301 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -111.2567 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 99.1873 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 25.1038 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -22.0774 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 93.8508 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -17.4059 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -166.9619 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 118.9546 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 71.7734 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 127.7058 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -116.1471 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -127.7059 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 116.1471 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -116.1471 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 116.1471 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) 0.0 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.7527 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -93.8508 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 22.0774 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 86.8301 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -71.7733 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -25.1038 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.6489 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -118.9546 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -99.1873 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.4346 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 166.9619 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 111.2567 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.0094 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 17.406 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -22.0774 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 99.1873 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -111.2566 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 25.1038 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.7527 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -86.8301 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.4346 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.0093 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.6489 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 93.8508 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 71.7734 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -166.9619 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -17.4059 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 118.9546 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 1.069960 1.206402 -0.178355 2 6 0 1.389798 0.000026 0.413884 3 6 0 1.070023 -1.206374 -0.178342 4 6 0 -1.069959 -1.206430 -0.178343 5 6 0 -1.389798 -0.000047 0.413884 6 6 0 -1.070023 1.206346 -0.178355 7 1 0 1.276199 2.123886 0.340321 8 1 0 1.567072 0.000036 1.475556 9 1 0 -1.567072 -0.000046 1.475556 10 1 0 -1.096157 1.280961 -1.249690 11 1 0 -1.276310 2.123819 0.340322 12 1 0 1.096090 1.281018 -1.249690 13 1 0 1.276310 -2.123841 0.340344 14 1 0 1.096157 -1.281000 -1.249676 15 1 0 -1.096090 -1.281057 -1.249676 16 1 0 -1.276199 -2.123908 0.340344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381444 0.000000 3 C 2.412776 1.381444 0.000000 4 C 3.225060 2.802976 2.139982 0.000000 5 C 2.802977 2.779597 2.802976 1.381444 0.000000 6 C 2.139983 2.802977 3.225060 2.412776 1.381444 7 H 1.073935 2.128168 3.376707 4.106637 3.409405 8 H 2.106623 1.076370 2.106623 3.338394 3.141692 9 H 3.338394 3.141692 3.338394 2.106623 1.076370 10 H 2.417722 3.253959 3.467990 2.708428 2.120067 11 H 2.572092 3.409405 4.106638 3.376707 2.128168 12 H 1.074248 2.120067 2.708428 3.467990 3.253959 13 H 3.376707 2.128167 1.073935 2.572093 3.409405 14 H 2.708428 2.120067 1.074247 2.417721 3.253959 15 H 3.467990 3.253959 2.417721 1.074247 2.120067 16 H 4.106638 3.409405 2.572093 1.073935 2.128167 6 7 8 9 10 6 C 0.000000 7 H 2.572092 0.000000 8 H 3.338394 2.425717 0.000000 9 H 2.106623 3.726128 3.134143 0.000000 10 H 1.074248 2.977705 4.020015 3.047901 0.000000 11 H 1.073935 2.552508 3.726128 2.425717 1.808591 12 H 2.417722 1.808591 3.047901 4.020015 2.192247 13 H 4.106638 4.247727 2.425716 3.726128 4.444039 14 H 3.467990 3.762147 3.047901 4.020015 3.371926 15 H 2.708428 4.444039 4.020015 3.047901 2.562018 16 H 3.376707 4.955652 3.726128 2.425716 3.762147 11 12 13 14 15 11 H 0.000000 12 H 2.977706 0.000000 13 H 4.955652 3.762147 0.000000 14 H 4.444039 2.562018 1.808590 0.000000 15 H 3.762147 3.371925 2.977706 2.192247 0.000000 16 H 4.247727 4.444039 2.552510 2.977706 1.808590 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 -1.069991 1.206387 0.178354 2 6 0 -1.389798 0.000002 -0.413885 3 6 0 -1.069991 -1.206389 0.178341 4 6 0 1.069991 -1.206389 0.178341 5 6 0 1.389798 0.000002 -0.413885 6 6 0 1.069992 1.206387 0.178354 7 1 0 -1.276254 2.123865 -0.340322 8 1 0 -1.567072 0.000008 -1.475557 9 1 0 1.567072 0.000007 -1.475557 10 1 0 1.096124 1.281002 1.249688 11 1 0 1.276255 2.123865 -0.340323 12 1 0 -1.096123 1.281002 1.249689 13 1 0 -1.276255 -2.123861 -0.340345 14 1 0 -1.096124 -1.281015 1.249675 15 1 0 1.096123 -1.281016 1.249675 16 1 0 1.276255 -2.123862 -0.340345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349413 3.7587349 2.3801752 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 228.8318183516 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\Cope_Rearrangement\Boat_TS\Boat_TS_HF_3_21G_opt_freq.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) = -231.602802490 A.U. after 1 cycles Convg = 0.6931D-09 -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 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-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= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-13 3.04D-07. Inverted reduced A of dimension 30 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= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.91D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31745 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61230 1.78588 Alpha virt. eigenvalues -- 1.84859 1.86657 1.97391 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342117 0.439227 -0.105803 -0.020010 -0.032993 0.081179 2 C 0.439227 5.281977 0.439227 -0.032993 -0.086029 -0.032993 3 C -0.105803 0.439227 5.342117 0.081180 -0.032993 -0.020010 4 C -0.020010 -0.032993 0.081180 5.342117 0.439227 -0.105803 5 C -0.032993 -0.086029 -0.032993 0.439227 5.281977 0.439227 6 C 0.081179 -0.032993 -0.020010 -0.105803 0.439227 5.342117 7 H 0.392459 -0.044228 0.003247 0.000120 0.000417 -0.009492 8 H -0.043470 0.407757 -0.043470 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043470 0.407757 -0.043470 10 H -0.016284 -0.000075 0.000332 0.000909 -0.054304 0.395188 11 H -0.009492 0.000417 0.000120 0.003247 -0.044228 0.392459 12 H 0.395188 -0.054304 0.000909 0.000332 -0.000075 -0.016284 13 H 0.003247 -0.044228 0.392459 -0.009492 0.000417 0.000120 14 H 0.000909 -0.054304 0.395188 -0.016284 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016284 0.395188 -0.054304 0.000909 16 H 0.000120 0.000417 -0.009492 0.392459 -0.044228 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043470 0.000474 -0.016284 -0.009492 0.395188 2 C -0.044228 0.407757 -0.000293 -0.000075 0.000417 -0.054304 3 C 0.003247 -0.043470 0.000474 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043470 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407757 -0.054304 -0.044228 -0.000075 6 C -0.009492 0.000474 -0.043470 0.395188 0.392459 -0.016284 7 H 0.468337 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469750 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469750 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477432 -0.023485 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023485 0.468337 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001575 0.000226 0.477432 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044228 -0.054304 -0.000075 0.000417 3 C 0.392459 0.395188 -0.016284 -0.009492 4 C -0.009492 -0.016284 0.395188 0.392459 5 C 0.000417 -0.000075 -0.054304 -0.044228 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468337 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477432 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477432 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468337 Mulliken atomic charges: 1 1 C -0.427201 2 C -0.219501 3 C -0.427201 4 C -0.427201 5 C -0.219501 6 C -0.427201 7 H 0.214948 8 H 0.208755 9 H 0.208755 10 H 0.217625 11 H 0.214948 12 H 0.217625 13 H 0.214948 14 H 0.217625 15 H 0.217625 16 H 0.214948 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010746 3 C 0.005373 4 C 0.005373 5 C -0.010746 6 C 0.005373 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064397 2 C -0.168905 3 C 0.064398 4 C 0.064398 5 C -0.168905 6 C 0.064397 7 H 0.004926 8 H 0.022892 9 H 0.022892 10 H 0.003683 11 H 0.004926 12 H 0.003683 13 H 0.004926 14 H 0.003683 15 H 0.003683 16 H 0.004926 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073007 2 C -0.146013 3 C 0.073007 4 C 0.073007 5 C -0.146013 6 C 0.073007 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): = 587.7986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8230 YY= -35.7150 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9292 YY= 3.1788 ZZ= 2.7505 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4130 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2483 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4207 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1819 YYYY= -307.7762 ZZZZ= -89.1393 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0006 ZZZX= 0.0000 ZZZY= -0.0006 XXYY= -116.4723 XXZZ= -75.9979 YYZZ= -68.2309 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288318183516D+02 E-N=-9.960092321740D+02 KE= 2.312135979148D+02 Exact polarizability: 63.747 0.000 74.237 0.000 0.000 50.334 Approx polarizability: 59.558 0.000 74.157 0.000 0.000 47.595 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 --- -839.9769 -0.5175 -0.3126 -0.1336 -0.0003 0.0004 Low frequencies --- 0.0005 155.2756 381.9882 ****** 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 -- -839.9769 155.2756 381.9882 Red. masses -- 8.4533 2.2249 5.3915 Frc consts -- 3.5141 0.0316 0.4635 IR Inten -- 1.6193 0.0000 0.0608 Raman Activ -- 27.0067 0.1941 42.0846 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 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 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 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 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -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 0.08 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 -- 395.2218 441.8598 459.2522 Red. masses -- 4.5464 2.1411 2.1544 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2189 0.0034 Raman Activ -- 21.0826 18.1777 1.7881 Depolar (P) -- 0.7500 0.7500 0.1177 Depolar (U) -- 0.8571 0.8571 0.2106 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 -0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 14 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 7 8 9 A A A Frequencies -- 459.7767 494.2071 858.4663 Red. masses -- 1.7179 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7656 0.0414 0.1265 Raman Activ -- 0.6453 8.2018 5.1425 Depolar (P) -- 0.7500 0.1990 0.7301 Depolar (U) -- 0.8571 0.3319 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.03 -0.05 0.09 -0.02 0.00 0.03 -0.01 2 6 0.03 0.00 0.12 0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.02 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 -0.03 -0.01 4 6 -0.02 0.09 0.03 0.05 -0.09 -0.02 0.00 -0.03 -0.01 5 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.02 -0.09 0.03 0.05 0.09 -0.02 0.00 0.03 -0.01 7 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 0.13 0.00 0.10 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 -0.09 -0.36 0.05 0.12 0.32 -0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 0.28 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 -0.09 -0.36 -0.05 -0.12 -0.32 -0.04 0.21 0.08 0.00 15 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 -0.21 0.08 0.00 16 1 0.03 -0.04 0.28 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.4354 872.0667 886.0749 Red. masses -- 1.2603 1.4578 1.0881 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8897 71.8214 7.4150 Raman Activ -- 1.1333 6.2472 0.6269 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 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 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.00 -0.06 0.00 -0.39 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 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 13 1 0.29 -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 -0.18 -0.18 0.02 15 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2518 1085.2489 1105.8387 Red. masses -- 1.2295 1.0423 1.8281 Frc consts -- 0.6975 0.7233 1.3171 IR Inten -- 0.0000 0.0000 2.6492 Raman Activ -- 0.7790 3.8296 7.1459 Depolar (P) -- 0.7500 0.7500 0.0478 Depolar (U) -- 0.8571 0.8571 0.0913 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 0.14 -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 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3071 1131.1399 1160.7078 Red. masses -- 1.0766 1.9131 1.2594 Frc consts -- 0.7947 1.4422 0.9997 IR Inten -- 0.2040 26.4749 0.1531 Raman Activ -- 0.0001 0.1135 19.2995 Depolar (P) -- 0.7500 0.7500 0.3201 Depolar (U) -- 0.8571 0.8571 0.4849 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 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 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 0.36 -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 -- 1162.5786 1188.2198 1198.1739 Red. masses -- 1.2211 1.2189 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.5110 0.0000 0.0000 Raman Activ -- 2.9767 5.4193 6.9397 Depolar (P) -- 0.7500 0.1497 0.7500 Depolar (U) -- 0.8571 0.2604 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 -0.35 -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 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 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 -0.35 -0.07 -0.02 0.03 0.06 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4933 1396.5624 1403.1191 Red. masses -- 1.2707 1.4488 2.0928 Frc consts -- 1.1115 1.6648 2.4275 IR Inten -- 20.3647 3.5400 2.1048 Raman Activ -- 3.2419 7.0422 2.6145 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 -0.20 -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 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.20 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 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6739 1423.6113 1583.0294 Red. masses -- 1.8757 1.3468 1.3352 Frc consts -- 2.2211 1.6081 1.9713 IR Inten -- 0.1061 0.0000 10.4167 Raman Activ -- 9.9355 8.8622 0.0175 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 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 -0.06 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 -0.02 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 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 0.02 -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 -- 1599.7702 1671.4536 1687.0941 Red. masses -- 1.1983 1.2691 1.5068 Frc consts -- 1.8068 2.0889 2.5269 IR Inten -- 0.0000 0.5774 0.0557 Raman Activ -- 9.3342 3.5412 23.4326 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.07 0.02 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.07 0.02 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.08 -0.27 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.09 -0.34 0.05 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.08 -0.27 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.09 -0.34 0.05 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.08 0.27 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.09 -0.34 -0.05 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.09 -0.34 -0.05 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.08 0.27 31 32 33 A A A Frequencies -- 1687.1695 1747.5883 3302.0161 Red. masses -- 1.2401 2.8548 1.0709 Frc consts -- 2.0798 5.1370 6.8793 IR Inten -- 8.4667 0.0000 0.3764 Raman Activ -- 10.5311 22.2297 20.5967 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 -0.06 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 0.00 0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 -0.01 0.06 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.01 0.06 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 0.00 0.03 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 -0.06 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.01 0.16 0.33 0.01 0.00 -0.20 0.05 -0.22 0.13 8 1 0.00 0.00 0.04 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 0.00 0.04 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 0.07 0.32 -0.06 0.01 0.30 -0.08 0.00 0.01 0.19 11 1 -0.01 0.16 0.33 0.01 0.00 0.20 0.05 0.22 -0.13 12 1 -0.07 0.32 -0.06 0.01 -0.30 0.08 0.00 -0.01 -0.19 13 1 0.01 -0.16 0.33 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 -0.07 -0.32 -0.06 -0.01 -0.30 -0.08 0.00 0.01 -0.19 15 1 0.07 -0.32 -0.06 -0.01 0.30 0.08 0.00 -0.01 0.19 16 1 -0.01 -0.16 0.33 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8397 3307.3167 3308.9553 Red. masses -- 1.0590 1.0816 1.0755 Frc consts -- 6.8062 6.9703 6.9378 IR Inten -- 0.0000 27.4528 31.1092 Raman Activ -- 26.9751 77.5840 2.1967 Depolar (P) -- 0.7500 0.7015 0.7500 Depolar (U) -- 0.8571 0.8246 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 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 0.05 -0.26 0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 8 1 0.00 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4751 3324.6107 3379.7697 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9317 7.5044 IR Inten -- 30.9339 1.1082 0.0000 Raman Activ -- 0.2699 361.9250 23.5087 Depolar (P) -- 0.7500 0.0785 0.7500 Depolar (U) -- 0.8571 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 0.05 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 0.19 14 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 15 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8709 3396.8096 3403.6352 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6028 IR Inten -- 1.5813 12.5584 40.1078 Raman Activ -- 36.0691 92.0746 97.7700 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7526 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 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 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 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -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 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 397.96352 480.14591 758.23879 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53494 3.75873 2.38018 1 imaginary frequencies ignored. Zero-point vibrational energy 398745.0 (Joules/Mol) 95.30234 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.41 549.60 568.64 635.74 660.76 (Kelvin) 661.52 711.05 1235.14 1245.17 1254.71 1274.86 1411.80 1561.43 1591.05 1610.43 1627.46 1670.00 1672.69 1709.58 1723.90 1753.14 2009.34 2018.77 2039.71 2048.26 2277.62 2301.71 2404.85 2427.35 2427.46 2514.39 4750.86 4752.04 4758.49 4760.84 4773.10 4783.37 4862.73 4868.63 4887.25 4897.07 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 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 0.257586D-56 -56.589078 -130.301168 Total V=0 0.185326D+14 13.267937 30.550553 Vib (Bot) 0.646795D-69 -69.189233 -159.314097 Vib (Bot) 1 0.130384D+01 0.115226 0.265317 Vib (Bot) 2 0.472669D+00 -0.325443 -0.749360 Vib (Bot) 3 0.452550D+00 -0.344334 -0.792858 Vib (Bot) 4 0.390656D+00 -0.408206 -0.939929 Vib (Bot) 5 0.370588D+00 -0.431109 -0.992665 Vib (Bot) 6 0.370005D+00 -0.431793 -0.994240 Vib (Bot) 7 0.334265D+00 -0.475909 -1.095821 Vib (V=0) 0.465352D+01 0.667782 1.537624 Vib (V=0) 1 0.189643D+01 0.277936 0.639972 Vib (V=0) 2 0.118805D+01 0.074836 0.172315 Vib (V=0) 3 0.117439D+01 0.069812 0.160748 Vib (V=0) 4 0.113452D+01 0.054811 0.126207 Vib (V=0) 5 0.112236D+01 0.050133 0.115436 Vib (V=0) 6 0.112202D+01 0.049999 0.115127 Vib (V=0) 7 0.110144D+01 0.041962 0.096621 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136257D+06 5.134358 11.822295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000139 0.000000221 0.000000040 2 6 -0.000000162 0.000000156 0.000000077 3 6 0.000000065 -0.000000405 0.000000064 4 6 -0.000000067 -0.000000409 0.000000063 5 6 0.000000165 0.000000157 0.000000073 6 6 -0.000000135 0.000000220 0.000000038 7 1 -0.000000011 0.000000012 -0.000000030 8 1 0.000000041 0.000000020 0.000000028 9 1 -0.000000045 0.000000018 0.000000027 10 1 0.000000031 0.000000015 -0.000000015 11 1 0.000000012 0.000000014 -0.000000031 12 1 -0.000000033 0.000000017 -0.000000016 13 1 -0.000000075 -0.000000017 -0.000000024 14 1 -0.000000017 -0.000000001 -0.000000136 15 1 0.000000011 -0.000000003 -0.000000137 16 1 0.000000079 -0.000000015 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000409 RMS 0.000000118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000404 RMS 0.000000059 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 --- -0.03671 0.00242 0.00637 0.00712 0.00757 Eigenvalues --- 0.01261 0.01415 0.01527 0.01701 0.01806 Eigenvalues --- 0.01858 0.02063 0.02085 0.02090 0.02879 Eigenvalues --- 0.02943 0.03965 0.05362 0.06626 0.07255 Eigenvalues --- 0.08786 0.09050 0.09600 0.10375 0.10417 Eigenvalues --- 0.11086 0.11178 0.11458 0.29154 0.29709 Eigenvalues --- 0.29869 0.29921 0.30482 0.30870 0.33101 Eigenvalues --- 0.33914 0.35384 0.38152 0.38793 0.40178 Eigenvalues --- 0.42455 0.56582 Eigenvectors required to have negative eigenvalues: R10 R2 R16 R14 R5 1 -0.33265 0.33265 -0.19980 -0.19980 0.19980 R22 D24 D59 D51 D14 1 0.19980 0.13517 -0.13517 -0.13517 0.13517 Angle between quadratic step and forces= 71.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04398 0.00000 0.00000 0.00000 0.00000 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 4.56883 0.00000 0.00000 0.00000 0.00000 4.56883 R5 4.86055 0.00000 0.00000 0.00000 0.00000 4.86055 R6 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R7 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R8 5.25268 0.00000 0.00000 0.00000 0.00000 5.25268 R9 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R10 4.04398 0.00000 0.00000 0.00000 0.00000 4.04398 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R13 4.56883 0.00000 0.00000 0.00000 0.00000 4.56883 R14 4.86055 0.00000 0.00000 0.00000 0.00000 4.86055 R15 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R16 4.86055 0.00000 0.00000 0.00000 0.00000 4.86055 R17 4.56883 0.00000 0.00000 0.00000 0.00000 4.56883 R18 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R19 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R20 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R21 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R22 4.86055 0.00000 0.00000 0.00000 0.00000 4.86055 R23 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R24 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R25 4.56883 0.00000 0.00000 0.00000 0.00000 4.56883 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A3 2.00902 0.00000 0.00000 0.00000 0.00000 2.00902 A4 2.02220 0.00000 0.00000 0.00000 0.00000 2.02220 A5 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A6 1.93877 0.00000 0.00000 0.00000 0.00000 1.93877 A7 1.34187 0.00000 0.00000 0.00000 0.00000 1.34187 A8 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A9 0.73934 0.00000 0.00000 0.00000 0.00000 0.73934 A10 1.13485 0.00000 0.00000 0.00000 0.00000 1.13485 A11 1.77065 0.00000 0.00000 0.00000 0.00000 1.77065 A12 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A13 1.33718 0.00000 0.00000 0.00000 0.00000 1.33718 A14 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A15 1.33717 0.00000 0.00000 0.00000 0.00000 1.33718 A16 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A17 1.73625 0.00000 0.00000 0.00000 0.00000 1.73625 A18 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A19 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A20 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A21 2.00902 0.00000 0.00000 0.00000 0.00000 2.00902 A22 2.02220 0.00000 0.00000 0.00000 0.00000 2.02220 A23 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A24 1.93877 0.00000 0.00000 0.00000 0.00000 1.93877 A25 1.34187 0.00000 0.00000 0.00000 0.00000 1.34187 A26 1.13485 0.00000 0.00000 0.00000 0.00000 1.13485 A27 1.77065 0.00000 0.00000 0.00000 0.00000 1.77065 A28 0.73934 0.00000 0.00000 0.00000 0.00000 0.73934 A29 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A30 2.02220 0.00000 0.00000 0.00000 0.00000 2.02220 A31 2.00902 0.00000 0.00000 0.00000 0.00000 2.00902 A32 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A33 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A34 0.73934 0.00000 0.00000 0.00000 0.00000 0.73934 A35 1.77065 0.00000 0.00000 0.00000 0.00000 1.77065 A36 1.34187 0.00000 0.00000 0.00000 0.00000 1.34187 A37 1.13485 0.00000 0.00000 0.00000 0.00000 1.13485 A38 1.93877 0.00000 0.00000 0.00000 0.00000 1.93877 A39 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A40 1.33717 0.00000 0.00000 0.00000 0.00000 1.33718 A41 1.33717 0.00000 0.00000 0.00000 0.00000 1.33718 A42 1.73625 0.00000 0.00000 0.00000 0.00000 1.73625 A43 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A44 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A45 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A46 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A47 2.02220 0.00000 0.00000 0.00000 0.00000 2.02220 A48 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A49 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A50 2.00902 0.00000 0.00000 0.00000 0.00000 2.00902 A51 1.77065 0.00000 0.00000 0.00000 0.00000 1.77065 A52 1.34187 0.00000 0.00000 0.00000 0.00000 1.34187 A53 0.73934 0.00000 0.00000 0.00000 0.00000 0.73934 A54 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A55 1.13485 0.00000 0.00000 0.00000 0.00000 1.13485 A56 1.93877 0.00000 0.00000 0.00000 0.00000 1.93877 D1 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63801 D4 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D5 1.94179 0.00000 0.00000 0.00000 0.00000 1.94179 D6 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D7 0.69200 0.00000 0.00000 0.00000 0.00000 0.69200 D8 -0.43814 0.00000 0.00000 0.00000 0.00000 -0.43814 D9 -2.07615 0.00000 0.00000 0.00000 0.00000 -2.07615 D10 1.51547 0.00000 0.00000 0.00000 0.00000 1.51547 D11 0.38532 0.00000 0.00000 0.00000 0.00000 0.38532 D12 -1.25268 0.00000 0.00000 0.00000 0.00000 -1.25268 D13 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D14 -1.73115 0.00000 0.00000 0.00000 0.00000 -1.73114 D15 2.91404 0.00000 0.00000 0.00000 0.00000 2.91404 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D18 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D19 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D20 -0.69200 0.00000 0.00000 0.00000 0.00000 -0.69200 D21 -1.51547 0.00000 0.00000 0.00000 0.00000 -1.51547 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.94180 0.00000 0.00000 0.00000 0.00000 -1.94179 D24 1.73115 0.00000 0.00000 0.00000 0.00000 1.73114 D25 0.43814 0.00000 0.00000 0.00000 0.00000 0.43814 D26 -0.38532 0.00000 0.00000 0.00000 0.00000 -0.38532 D27 1.63801 0.00000 0.00000 0.00000 0.00000 1.63801 D28 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D29 -2.91403 0.00000 0.00000 0.00000 0.00000 -2.91404 D30 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 D31 1.25268 0.00000 0.00000 0.00000 0.00000 1.25268 D32 2.22889 0.00000 0.00000 0.00000 0.00000 2.22889 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02715 0.00000 0.00000 0.00000 0.00000 -2.02715 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.22889 0.00000 0.00000 0.00000 0.00000 -2.22889 D37 2.02715 0.00000 0.00000 0.00000 0.00000 2.02715 D38 -2.02715 0.00000 0.00000 0.00000 0.00000 -2.02715 D39 2.02715 0.00000 0.00000 0.00000 0.00000 2.02715 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D44 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63801 D45 0.38532 0.00000 0.00000 0.00000 0.00000 0.38532 D46 1.51547 0.00000 0.00000 0.00000 0.00000 1.51547 D47 -1.25268 0.00000 0.00000 0.00000 0.00000 -1.25268 D48 -0.43814 0.00000 0.00000 0.00000 0.00000 -0.43814 D49 0.69200 0.00000 0.00000 0.00000 0.00000 0.69200 D50 -2.07615 0.00000 0.00000 0.00000 0.00000 -2.07615 D51 -1.73115 0.00000 0.00000 0.00000 0.00000 -1.73114 D52 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D53 2.91403 0.00000 0.00000 0.00000 0.00000 2.91404 D54 1.94180 0.00000 0.00000 0.00000 0.00000 1.94179 D55 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D56 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.38532 0.00000 0.00000 0.00000 0.00000 -0.38532 D59 1.73115 0.00000 0.00000 0.00000 0.00000 1.73114 D60 -1.94179 0.00000 0.00000 0.00000 0.00000 -1.94179 D61 0.43814 0.00000 0.00000 0.00000 0.00000 0.43814 D62 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D63 -1.51547 0.00000 0.00000 0.00000 0.00000 -1.51547 D64 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D65 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D66 -0.69200 0.00000 0.00000 0.00000 0.00000 -0.69200 D67 1.63801 0.00000 0.00000 0.00000 0.00000 1.63801 D68 1.25268 0.00000 0.00000 0.00000 0.00000 1.25268 D69 -2.91403 0.00000 0.00000 0.00000 0.00000 -2.91404 D70 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D71 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000002 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy=-8.813197D-13 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) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4177 -DE/DX = 0.0 ! ! R5 R(1,11) 2.5721 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R8 R(2,5) 2.7796 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R10 R(3,4) 2.14 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4177 -DE/DX = 0.0 ! ! R14 R(3,16) 2.5721 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R16 R(4,13) 2.5721 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4177 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R22 R(6,7) 2.5721 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R24 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4177 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3855 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6393 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.1083 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.8633 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.8535 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.0831 -DE/DX = 0.0 ! ! A7 A(7,1,11) 76.8834 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.6862 -DE/DX = 0.0 ! ! A9 A(10,1,11) 42.3609 -DE/DX = 0.0 ! ! A10 A(10,1,12) 65.0224 -DE/DX = 0.0 ! ! A11 A(11,1,12) 101.4506 -DE/DX = 0.0 ! ! A12 A(1,2,3) 121.6842 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.6145 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.4503 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.6145 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.4503 -DE/DX = 0.0 ! ! A17 A(5,2,8) 99.4795 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.3855 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.6392 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.8535 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.1083 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.8633 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.6861 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.0831 -DE/DX = 0.0 ! ! A25 A(13,3,16) 76.8835 -DE/DX = 0.0 ! ! A26 A(14,3,15) 65.0224 -DE/DX = 0.0 ! ! A27 A(14,3,16) 101.4506 -DE/DX = 0.0 ! ! A28 A(15,3,16) 42.3609 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.3855 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.8633 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.1083 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.8535 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.6392 -DE/DX = 0.0 ! ! A34 A(13,4,14) 42.3609 -DE/DX = 0.0 ! ! A35 A(13,4,15) 101.4506 -DE/DX = 0.0 ! ! A36 A(13,4,16) 76.8835 -DE/DX = 0.0 ! ! A37 A(14,4,15) 65.0224 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.0831 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.6861 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.6145 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.6145 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.4795 -DE/DX = 0.0 ! ! A43 A(4,5,6) 121.6842 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.4503 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.4503 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.3855 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.8633 -DE/DX = 0.0 ! ! A48 A(5,6,10) 118.8535 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.6393 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.1083 -DE/DX = 0.0 ! ! A51 A(7,6,10) 101.4506 -DE/DX = 0.0 ! ! A52 A(7,6,11) 76.8834 -DE/DX = 0.0 ! ! A53 A(7,6,12) 42.3609 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.6862 -DE/DX = 0.0 ! ! A55 A(10,6,12) 65.0223 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.0831 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7527 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -93.8508 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.0093 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 111.2567 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 17.4059 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.6489 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -25.1038 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -118.9546 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 86.8301 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 22.0774 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -71.7734 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.4346 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -99.1873 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 166.9619 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.7527 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.0094 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.4347 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.6489 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -86.8301 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -111.2567 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 99.1873 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 25.1038 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -22.0774 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 93.8508 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -17.4059 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -166.9619 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 118.9546 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 71.7734 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 127.7058 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -116.1471 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -127.7059 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 116.1471 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -116.1471 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 116.1471 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.7527 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -93.8508 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 22.0774 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 86.8301 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -71.7733 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -25.1038 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.6489 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -118.9546 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -99.1873 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.4346 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 166.9619 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 111.2567 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.0094 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 17.406 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -22.0774 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 99.1873 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -111.2566 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 25.1038 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.7527 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -86.8301 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.4346 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.0093 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.6489 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 93.8508 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 71.7734 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -166.9619 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -17.4059 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 118.9546 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-266|Freq|RHF|3-21G|C6H10|JL5810|15-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Boat TS HF 3-21 G optimisation frequency||0,1|C,1.0699597602,1.2064022149,-0.178355245 9|C,1.3897984882,0.0000255944,0.41388415|C,1.0700225913,-1.2063739939, -0.1783423571|C,-1.0699594624,-1.2064298933,-0.1783425189|C,-1.3897984 913,-0.0000471611,0.4138842218|C,-1.0700229314,1.2063462888,-0.1783550 137|H,1.2761986311,2.1238855877,0.3403214077|H,1.5670717519,0.00003573 77,1.4755557381|H,-1.5670716917,-0.0000464606,1.4755558203|H,-1.096157 2877,1.2809608507,-1.2496895347|H,-1.2763097241,2.123818773,0.34032184 25|H,1.0960900585,1.2810179335,-1.2496897858|H,1.2763104077,-2.1238409 153,0.3403439952|H,1.0961570803,-1.2809999743,-1.2496759337|H,-1.09608 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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 15 16:29:16 2013.