Entering Link 1 = C:\G09W\l1.exe PID= 4664. 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 01-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Diels Alder Cycloaddition\Ethlyene and Butadiene\MS_DA_TS_AM1_OPT.chk ----------------------------- # opt=(calcfc,ts,noeigen) am1 ----------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- MS_DA_TS_AM1_OPT ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.29378 -0.69722 -0.29062 C 0.42794 -1.41248 0.49403 C 0.42794 1.41248 0.49403 C 1.29378 0.69722 -0.29062 H 0.35693 2.47842 0.38078 H 0.35693 -2.47842 0.38078 C -1.52974 0.68794 -0.23034 H -2.03769 1.22083 0.55131 H -1.42392 1.22295 -1.15185 C -1.52974 -0.68794 -0.23034 H -2.03769 -1.22083 0.55131 H -1.42392 -1.22295 -1.15185 H 0.12357 1.04385 1.45218 H 0.12357 -1.04386 1.45218 H 1.82922 -1.20619 -1.07084 H 1.82922 1.20619 -1.07084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,10) 2.8242 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0745 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.2096 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.4737 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.4848 calculate D2E/DX2 analytically ! ! R9 R(2,14) 1.0708 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R11 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(3,7) 2.2096 calculate D2E/DX2 analytically ! ! R13 R(3,8) 2.4737 calculate D2E/DX2 analytically ! ! R14 R(3,9) 2.4848 calculate D2E/DX2 analytically ! ! R15 R(3,13) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(4,7) 2.8242 calculate D2E/DX2 analytically ! ! R17 R(4,16) 1.0745 calculate D2E/DX2 analytically ! ! R18 R(5,7) 2.6719 calculate D2E/DX2 analytically ! ! R19 R(6,10) 2.6719 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.0738 calculate D2E/DX2 analytically ! ! R21 R(7,9) 1.0708 calculate D2E/DX2 analytically ! ! R22 R(7,10) 1.3759 calculate D2E/DX2 analytically ! ! R23 R(7,13) 2.3856 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.0738 calculate D2E/DX2 analytically ! ! R25 R(10,12) 1.0708 calculate D2E/DX2 analytically ! ! R26 R(10,14) 2.3856 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.4718 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 118.9158 calculate D2E/DX2 analytically ! ! A3 A(4,1,10) 89.8117 calculate D2E/DX2 analytically ! ! A4 A(4,1,15) 118.2739 calculate D2E/DX2 analytically ! ! A5 A(10,1,15) 121.0152 calculate D2E/DX2 analytically ! ! A6 A(1,2,6) 119.9621 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 127.0662 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 92.9705 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 120.8239 calculate D2E/DX2 analytically ! ! A10 A(6,2,11) 90.7694 calculate D2E/DX2 analytically ! ! A11 A(6,2,12) 87.5123 calculate D2E/DX2 analytically ! ! A12 A(6,2,14) 114.6526 calculate D2E/DX2 analytically ! ! A13 A(11,2,12) 42.8273 calculate D2E/DX2 analytically ! ! A14 A(11,2,14) 70.6879 calculate D2E/DX2 analytically ! ! A15 A(12,2,14) 110.7689 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 119.962 calculate D2E/DX2 analytically ! ! A17 A(4,3,8) 127.0662 calculate D2E/DX2 analytically ! ! A18 A(4,3,9) 92.9705 calculate D2E/DX2 analytically ! ! A19 A(4,3,13) 120.8239 calculate D2E/DX2 analytically ! ! A20 A(5,3,8) 90.7693 calculate D2E/DX2 analytically ! ! A21 A(5,3,9) 87.5123 calculate D2E/DX2 analytically ! ! A22 A(5,3,13) 114.6527 calculate D2E/DX2 analytically ! ! A23 A(8,3,9) 42.8274 calculate D2E/DX2 analytically ! ! A24 A(8,3,13) 70.6879 calculate D2E/DX2 analytically ! ! A25 A(9,3,13) 110.7689 calculate D2E/DX2 analytically ! ! A26 A(1,4,3) 121.4719 calculate D2E/DX2 analytically ! ! A27 A(1,4,7) 89.8117 calculate D2E/DX2 analytically ! ! A28 A(1,4,16) 118.2738 calculate D2E/DX2 analytically ! ! A29 A(3,4,16) 118.9158 calculate D2E/DX2 analytically ! ! A30 A(7,4,16) 121.0152 calculate D2E/DX2 analytically ! ! A31 A(3,7,10) 109.142 calculate D2E/DX2 analytically ! ! A32 A(4,7,5) 45.3091 calculate D2E/DX2 analytically ! ! A33 A(4,7,8) 119.1338 calculate D2E/DX2 analytically ! ! A34 A(4,7,9) 83.1765 calculate D2E/DX2 analytically ! ! A35 A(4,7,10) 90.1884 calculate D2E/DX2 analytically ! ! A36 A(4,7,13) 47.2877 calculate D2E/DX2 analytically ! ! A37 A(5,7,8) 80.5005 calculate D2E/DX2 analytically ! ! A38 A(5,7,9) 78.0088 calculate D2E/DX2 analytically ! ! A39 A(5,7,10) 132.0769 calculate D2E/DX2 analytically ! ! A40 A(5,7,13) 41.3513 calculate D2E/DX2 analytically ! ! A41 A(8,7,9) 115.167 calculate D2E/DX2 analytically ! ! A42 A(8,7,10) 119.7542 calculate D2E/DX2 analytically ! ! A43 A(8,7,13) 74.9526 calculate D2E/DX2 analytically ! ! A44 A(9,7,10) 119.9758 calculate D2E/DX2 analytically ! ! A45 A(9,7,13) 117.6409 calculate D2E/DX2 analytically ! ! A46 A(10,7,13) 98.5802 calculate D2E/DX2 analytically ! ! A47 A(1,10,6) 45.3091 calculate D2E/DX2 analytically ! ! A48 A(1,10,7) 90.1883 calculate D2E/DX2 analytically ! ! A49 A(1,10,11) 119.1338 calculate D2E/DX2 analytically ! ! A50 A(1,10,12) 83.1766 calculate D2E/DX2 analytically ! ! A51 A(1,10,14) 47.2877 calculate D2E/DX2 analytically ! ! A52 A(2,10,7) 109.142 calculate D2E/DX2 analytically ! ! A53 A(6,10,7) 132.0769 calculate D2E/DX2 analytically ! ! A54 A(6,10,11) 80.5006 calculate D2E/DX2 analytically ! ! A55 A(6,10,12) 78.0088 calculate D2E/DX2 analytically ! ! A56 A(6,10,14) 41.3513 calculate D2E/DX2 analytically ! ! A57 A(7,10,11) 119.7541 calculate D2E/DX2 analytically ! ! A58 A(7,10,12) 119.9758 calculate D2E/DX2 analytically ! ! A59 A(7,10,14) 98.5802 calculate D2E/DX2 analytically ! ! A60 A(11,10,12) 115.1671 calculate D2E/DX2 analytically ! ! A61 A(11,10,14) 74.9526 calculate D2E/DX2 analytically ! ! A62 A(12,10,14) 117.6409 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 171.8714 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 54.8149 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) 83.0319 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,14) -33.356 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,6) 5.3107 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) -111.7458 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,12) -83.5288 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,14) 160.0832 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,7) -40.9608 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,16) -166.644 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,3) 40.9608 calculate D2E/DX2 analytically ! ! D13 D(10,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D14 D(10,1,4,16) -125.6832 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,3) 166.644 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,7) 125.6832 calculate D2E/DX2 analytically ! ! D17 D(15,1,4,16) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(4,1,10,6) -159.9485 calculate D2E/DX2 analytically ! ! D19 D(4,1,10,7) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,1,10,11) -124.7498 calculate D2E/DX2 analytically ! ! D21 D(4,1,10,12) 120.186 calculate D2E/DX2 analytically ! ! D22 D(4,1,10,14) -101.5378 calculate D2E/DX2 analytically ! ! D23 D(15,1,10,6) 76.6342 calculate D2E/DX2 analytically ! ! D24 D(15,1,10,7) -123.4173 calculate D2E/DX2 analytically ! ! D25 D(15,1,10,11) 111.8328 calculate D2E/DX2 analytically ! ! D26 D(15,1,10,12) -3.2314 calculate D2E/DX2 analytically ! ! D27 D(15,1,10,14) 135.0448 calculate D2E/DX2 analytically ! ! D28 D(5,3,4,1) -171.8713 calculate D2E/DX2 analytically ! ! D29 D(5,3,4,16) -5.3107 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,1) -54.8149 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,16) 111.7457 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,1) -83.0318 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,16) 83.5288 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,1) 33.3561 calculate D2E/DX2 analytically ! ! D35 D(13,3,4,16) -160.0833 calculate D2E/DX2 analytically ! ! D36 D(1,4,7,5) 159.9486 calculate D2E/DX2 analytically ! ! D37 D(1,4,7,8) 124.75 calculate D2E/DX2 analytically ! ! D38 D(1,4,7,9) -120.1859 calculate D2E/DX2 analytically ! ! D39 D(1,4,7,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(1,4,7,13) 101.5379 calculate D2E/DX2 analytically ! ! D41 D(16,4,7,5) -76.6342 calculate D2E/DX2 analytically ! ! D42 D(16,4,7,8) -111.8327 calculate D2E/DX2 analytically ! ! D43 D(16,4,7,9) 3.2314 calculate D2E/DX2 analytically ! ! D44 D(16,4,7,10) 123.4173 calculate D2E/DX2 analytically ! ! D45 D(16,4,7,13) -135.0448 calculate D2E/DX2 analytically ! ! D46 D(3,7,10,1) -21.5282 calculate D2E/DX2 analytically ! ! D47 D(3,7,10,2) 0.0 calculate D2E/DX2 analytically ! ! D48 D(3,7,10,6) -2.3571 calculate D2E/DX2 analytically ! ! D49 D(3,7,10,11) 102.7121 calculate D2E/DX2 analytically ! ! D50 D(3,7,10,12) -103.7545 calculate D2E/DX2 analytically ! ! D51 D(3,7,10,14) 25.1966 calculate D2E/DX2 analytically ! ! D52 D(4,7,10,1) 0.0 calculate D2E/DX2 analytically ! ! D53 D(4,7,10,2) 21.5282 calculate D2E/DX2 analytically ! ! D54 D(4,7,10,6) 19.171 calculate D2E/DX2 analytically ! ! D55 D(4,7,10,11) 124.2402 calculate D2E/DX2 analytically ! ! D56 D(4,7,10,12) -82.2263 calculate D2E/DX2 analytically ! ! D57 D(4,7,10,14) 46.7248 calculate D2E/DX2 analytically ! ! D58 D(5,7,10,1) -19.1711 calculate D2E/DX2 analytically ! ! D59 D(5,7,10,2) 2.3571 calculate D2E/DX2 analytically ! ! D60 D(5,7,10,6) 0.0 calculate D2E/DX2 analytically ! ! D61 D(5,7,10,11) 105.0692 calculate D2E/DX2 analytically ! ! D62 D(5,7,10,12) -101.3974 calculate D2E/DX2 analytically ! ! D63 D(5,7,10,14) 27.5537 calculate D2E/DX2 analytically ! ! D64 D(8,7,10,1) -124.2403 calculate D2E/DX2 analytically ! ! D65 D(8,7,10,2) -102.7121 calculate D2E/DX2 analytically ! ! D66 D(8,7,10,6) -105.0692 calculate D2E/DX2 analytically ! ! D67 D(8,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D68 D(8,7,10,12) 153.5334 calculate D2E/DX2 analytically ! ! D69 D(8,7,10,14) -77.5155 calculate D2E/DX2 analytically ! ! D70 D(9,7,10,1) 82.2262 calculate D2E/DX2 analytically ! ! D71 D(9,7,10,2) 103.7544 calculate D2E/DX2 analytically ! ! D72 D(9,7,10,6) 101.3973 calculate D2E/DX2 analytically ! ! D73 D(9,7,10,11) -153.5335 calculate D2E/DX2 analytically ! ! D74 D(9,7,10,12) -0.0001 calculate D2E/DX2 analytically ! ! D75 D(9,7,10,14) 128.951 calculate D2E/DX2 analytically ! ! D76 D(13,7,10,1) -46.7248 calculate D2E/DX2 analytically ! ! D77 D(13,7,10,2) -25.1966 calculate D2E/DX2 analytically ! ! D78 D(13,7,10,6) -27.5537 calculate D2E/DX2 analytically ! ! D79 D(13,7,10,11) 77.5155 calculate D2E/DX2 analytically ! ! D80 D(13,7,10,12) -128.9511 calculate D2E/DX2 analytically ! ! D81 D(13,7,10,14) 0.0 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 1.293778 -0.697224 -0.290617 2 6 0 0.427941 -1.412479 0.494028 3 6 0 0.427940 1.412479 0.494029 4 6 0 1.293778 0.697224 -0.290616 5 1 0 0.356926 2.478421 0.380784 6 1 0 0.356927 -2.478421 0.380784 7 6 0 -1.529736 0.687940 -0.230343 8 1 0 -2.037686 1.220827 0.551312 9 1 0 -1.423915 1.222946 -1.151850 10 6 0 -1.529736 -0.687941 -0.230343 11 1 0 -2.037686 -1.220827 0.551313 12 1 0 -1.423916 -1.222947 -1.151849 13 1 0 0.123566 1.043854 1.452181 14 1 0 0.123567 -1.043855 1.452181 15 1 0 1.829216 -1.206185 -1.070841 16 1 0 1.829216 1.206186 -1.070841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370011 0.000000 3 C 2.411678 2.824958 0.000000 4 C 1.394448 2.411677 1.370012 0.000000 5 H 3.378342 3.893195 1.074290 2.121587 0.000000 6 H 2.121587 1.074290 3.893195 3.378341 4.956842 7 C 3.145559 2.961245 2.209563 2.824173 2.671852 8 H 3.935278 3.607894 2.473727 3.475868 2.710127 9 H 3.437242 3.617147 2.484795 2.898959 2.663941 10 C 2.824173 2.209563 2.961245 3.145560 3.736150 11 H 3.475868 2.473728 3.607893 3.935278 4.409953 12 H 2.898959 2.484795 3.617147 3.437243 4.384118 13 H 2.727287 2.654105 1.070786 2.127649 1.805639 14 H 2.127649 1.070787 2.654105 2.727286 3.689007 15 H 1.074469 2.110674 3.357051 2.125655 4.225065 16 H 2.125656 3.357051 2.110675 1.074471 2.427640 6 7 8 9 10 6 H 0.000000 7 C 3.736150 0.000000 8 H 4.409953 1.073763 0.000000 9 H 4.384117 1.070796 1.810381 0.000000 10 C 2.671852 1.375881 2.124239 2.124114 0.000000 11 H 2.710128 2.124239 2.441654 3.041300 1.073763 12 H 2.663941 2.124114 3.041299 2.445893 1.070795 13 H 3.689007 2.385575 2.348168 3.034427 2.926330 14 H 1.805638 2.926331 3.257509 3.783393 2.385576 15 H 2.427640 3.946733 4.845070 4.060801 3.501082 16 H 4.225066 3.501082 4.193391 3.254183 3.946734 11 12 13 14 15 11 H 0.000000 12 H 1.810381 0.000000 13 H 3.257507 3.783393 0.000000 14 H 2.348169 3.034427 2.087709 0.000000 15 H 4.193391 3.254184 3.786497 3.049792 0.000000 16 H 4.845070 4.060803 3.049792 3.786497 2.412371 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 1.293778 -0.697224 -0.290617 2 6 0 0.427941 -1.412479 0.494028 3 6 0 0.427940 1.412479 0.494029 4 6 0 1.293778 0.697224 -0.290616 5 1 0 0.356926 2.478421 0.380784 6 1 0 0.356927 -2.478421 0.380784 7 6 0 -1.529736 0.687940 -0.230343 8 1 0 -2.037686 1.220827 0.551312 9 1 0 -1.423915 1.222946 -1.151850 10 6 0 -1.529736 -0.687941 -0.230343 11 1 0 -2.037686 -1.220827 0.551313 12 1 0 -1.423916 -1.222947 -1.151849 13 1 0 0.123566 1.043854 1.452181 14 1 0 0.123567 -1.043855 1.452181 15 1 0 1.829216 -1.206185 -1.070841 16 1 0 1.829216 1.206186 -1.070841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454580 3.6240252 2.3545328 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7608030612 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.116930573950 A.U. after 13 cycles Convg = 0.7981D-08 -V/T = 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.28D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.19D-03 Max=3.61D-02 LinEq1: Iter= 2 NonCon= 48 RMS=6.10D-04 Max=6.04D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.04D-04 Max=8.73D-04 LinEq1: Iter= 4 NonCon= 48 RMS=2.00D-05 Max=1.64D-04 LinEq1: Iter= 5 NonCon= 20 RMS=2.56D-06 Max=2.06D-05 LinEq1: Iter= 6 NonCon= 0 RMS=3.85D-07 Max=3.93D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. 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) Virtual (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 -- -1.37027 -1.19156 -1.11532 -0.90029 -0.81824 Alpha occ. eigenvalues -- -0.69362 -0.62499 -0.58646 -0.53851 -0.51495 Alpha occ. eigenvalues -- -0.50235 -0.46627 -0.45631 -0.44329 -0.43039 Alpha occ. eigenvalues -- -0.33323 -0.32592 Alpha virt. eigenvalues -- 0.01841 0.03347 0.10181 0.15706 0.15950 Alpha virt. eigenvalues -- 0.16256 0.16989 0.17553 0.17760 0.19185 Alpha virt. eigenvalues -- 0.19432 0.19668 0.20757 0.20893 0.20934 Alpha virt. eigenvalues -- 0.21819 0.22317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155892 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172143 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155893 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.898361 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898361 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.210900 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.896491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892976 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.210900 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.896491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892975 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891395 0.000000 0.000000 0.000000 14 H 0.000000 0.891395 0.000000 0.000000 15 H 0.000000 0.000000 0.881842 0.000000 16 H 0.000000 0.000000 0.000000 0.881843 Mulliken atomic charges: 1 1 C -0.155892 2 C -0.172143 3 C -0.172143 4 C -0.155893 5 H 0.101639 6 H 0.101639 7 C -0.210900 8 H 0.103509 9 H 0.107024 10 C -0.210900 11 H 0.103509 12 H 0.107025 13 H 0.108605 14 H 0.108605 15 H 0.118158 16 H 0.118157 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037735 2 C 0.038101 3 C 0.038102 4 C -0.037735 7 C -0.000366 10 C -0.000366 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.155892 2 C -0.172143 3 C -0.172143 4 C -0.155893 5 H 0.101639 6 H 0.101639 7 C -0.210900 8 H 0.103509 9 H 0.107024 10 C -0.210900 11 H 0.103509 12 H 0.107025 13 H 0.108605 14 H 0.108605 15 H 0.118158 16 H 0.118157 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037735 2 C 0.038101 3 C 0.038102 4 C -0.037735 5 H 0.000000 6 H 0.000000 7 C -0.000366 8 H 0.000000 9 H 0.000000 10 C -0.000366 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 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5506 Y= 0.0000 Z= 0.0849 Tot= 0.5571 N-N= 1.417608030612D+02 E-N=-2.391803867616D+02 KE=-2.148340018968D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.349 0.000 61.495 -9.852 0.000 26.726 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 -0.016229748 -0.013625348 0.008282800 2 6 0.021970153 0.003023251 -0.005926298 3 6 0.021970839 -0.003023629 -0.005927160 4 6 -0.016229806 0.013626227 0.008282319 5 1 -0.004749117 0.017824193 -0.004191650 6 1 -0.004749110 -0.017824305 -0.004191753 7 6 -0.007906005 -0.032468101 -0.002090449 8 1 -0.003386858 0.010941102 0.016529937 9 1 0.008309804 0.011784928 -0.016359205 10 6 -0.007906198 0.032468458 -0.002089636 11 1 -0.003386774 -0.010941088 0.016529833 12 1 0.008309902 -0.011785291 -0.016359789 13 1 -0.010582907 -0.008133366 0.018204897 14 1 -0.010582792 0.008133339 0.018204529 15 1 0.012574526 -0.009158718 -0.014449539 16 1 0.012574091 0.009158349 -0.014448836 ------------------------------------------------------------------- Cartesian Forces: Max 0.032468458 RMS 0.013484331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022605291 RMS 0.004976094 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 --- -0.02002 -0.00019 0.00436 0.00447 0.00586 Eigenvalues --- 0.00746 0.00825 0.00996 0.01045 0.01297 Eigenvalues --- 0.01350 0.01381 0.01387 0.01619 0.01944 Eigenvalues --- 0.02145 0.02274 0.02631 0.02958 0.03751 Eigenvalues --- 0.04149 0.04654 0.04774 0.05167 0.06904 Eigenvalues --- 0.07000 0.08308 0.09893 0.27749 0.28104 Eigenvalues --- 0.31395 0.31501 0.32103 0.33072 0.33655 Eigenvalues --- 0.34071 0.39467 0.40262 0.41717 0.51024 Eigenvalues --- 0.51357 0.71531 Eigenvectors required to have negative eigenvalues: R12 R6 R18 R19 R3 1 0.33419 0.33419 0.23303 0.23303 0.18954 R16 R7 R13 D34 D4 1 0.18954 0.17252 0.17252 -0.17022 0.17022 RFO step: Lambda0=5.765974954D-03 Lambda=-1.34679188D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.02390414 RMS(Int)= 0.00081716 Iteration 2 RMS(Cart)= 0.00048308 RMS(Int)= 0.00036625 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00036625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58895 0.00150 0.00000 0.01078 0.01085 2.59979 R2 2.63512 0.02261 0.00000 0.00279 0.00290 2.63802 R3 5.33691 -0.00170 0.00000 -0.11004 -0.11063 5.22629 R4 2.03045 0.02110 0.00000 0.02311 0.02311 2.05357 R5 2.03011 0.01231 0.00000 0.02040 0.02040 2.05051 R6 4.17547 0.00075 0.00000 -0.09193 -0.09254 4.08293 R7 4.67467 0.00366 0.00000 -0.09561 -0.09566 4.57900 R8 4.69558 0.00256 0.00000 -0.02935 -0.02879 4.66680 R9 2.02349 0.01597 0.00000 0.02569 0.02645 2.04994 R10 2.58895 0.00150 0.00000 0.01083 0.01129 2.60024 R11 2.03011 0.01231 0.00000 0.02078 0.02088 2.05100 R12 4.17547 0.00075 0.00000 -0.07985 -0.08018 4.09529 R13 4.67467 0.00367 0.00000 -0.03229 -0.03212 4.64254 R14 4.69558 0.00256 0.00000 -0.08229 -0.08227 4.61331 R15 2.02349 0.01597 0.00000 0.02480 0.02508 2.04857 R16 5.33691 -0.00170 0.00000 -0.07522 -0.07542 5.26149 R17 2.03046 0.02110 0.00000 0.02338 0.02338 2.05383 R18 5.04907 0.00601 0.00000 -0.07291 -0.07292 4.97615 R19 5.04907 0.00601 0.00000 -0.08188 -0.08186 4.96721 R20 2.02912 0.01534 0.00000 0.02213 0.02218 2.05130 R21 2.02351 0.01732 0.00000 0.02391 0.02403 2.04754 R22 2.60004 -0.00290 0.00000 0.00746 0.00733 2.60737 R23 4.50808 0.00176 0.00000 -0.01838 -0.01831 4.48978 R24 2.02912 0.01534 0.00000 0.02269 0.02281 2.05193 R25 2.02351 0.01732 0.00000 0.02391 0.02404 2.04755 R26 4.50809 0.00176 0.00000 -0.00857 -0.00861 4.49948 A1 2.12008 -0.00121 0.00000 -0.00516 -0.00516 2.11492 A2 2.07547 0.00063 0.00000 0.00474 0.00456 2.08004 A3 1.56751 -0.00239 0.00000 0.00018 0.00011 1.56762 A4 2.06427 0.00068 0.00000 0.00272 0.00278 2.06705 A5 2.11211 0.00159 0.00000 0.00268 0.00277 2.11488 A6 2.09373 0.00211 0.00000 0.00034 -0.00033 2.09341 A7 2.21772 0.00167 0.00000 0.00079 0.00027 2.21799 A8 1.62264 -0.00323 0.00000 -0.04103 -0.04088 1.58176 A9 2.10878 0.00026 0.00000 -0.00266 -0.00217 2.10660 A10 1.58422 -0.00373 0.00000 -0.03011 -0.03001 1.55422 A11 1.52738 -0.00296 0.00000 0.00392 0.00421 1.53158 A12 2.00106 -0.00012 0.00000 -0.00098 -0.00079 2.00027 A13 0.74748 0.00570 0.00000 0.01884 0.01896 0.76644 A14 1.23374 -0.00370 0.00000 0.04217 0.04216 1.27590 A15 1.93328 0.00120 0.00000 0.04708 0.04631 1.97959 A16 2.09373 0.00211 0.00000 -0.00320 -0.00293 2.09080 A17 2.21772 0.00167 0.00000 -0.00029 -0.00088 2.21684 A18 1.62264 -0.00323 0.00000 0.00568 0.00576 1.62840 A19 2.10877 0.00026 0.00000 0.00194 0.00203 2.11081 A20 1.58422 -0.00373 0.00000 0.00701 0.00712 1.59135 A21 1.52738 -0.00296 0.00000 -0.03228 -0.03230 1.49508 A22 2.00107 -0.00012 0.00000 -0.00222 -0.00254 1.99853 A23 0.74748 0.00570 0.00000 0.01809 0.01824 0.76572 A24 1.23374 -0.00370 0.00000 0.00072 0.00090 1.23464 A25 1.93328 0.00120 0.00000 0.03220 0.03169 1.96497 A26 2.12008 -0.00121 0.00000 -0.00179 -0.00222 2.11787 A27 1.56751 -0.00239 0.00000 0.00058 0.00016 1.56767 A28 2.06427 0.00068 0.00000 0.00154 0.00140 2.06566 A29 2.07547 0.00063 0.00000 0.00284 0.00330 2.07877 A30 2.11211 0.00159 0.00000 0.01380 0.01409 2.12620 A31 1.90489 0.00269 0.00000 0.00910 0.00881 1.91370 A32 0.79079 0.00267 0.00000 0.01683 0.01729 0.80808 A33 2.07928 -0.00139 0.00000 0.02408 0.02400 2.10328 A34 1.45170 -0.00354 0.00000 0.00489 0.00511 1.45681 A35 1.57408 0.00239 0.00000 -0.01398 -0.01408 1.56000 A36 0.82533 0.00353 0.00000 0.01804 0.01833 0.84365 A37 1.40500 -0.00387 0.00000 0.02726 0.02729 1.43229 A38 1.36151 -0.00386 0.00000 -0.03346 -0.03339 1.32812 A39 2.30518 0.00495 0.00000 0.01819 0.01739 2.32257 A40 0.72172 0.00462 0.00000 0.01711 0.01716 0.73888 A41 2.01004 -0.00041 0.00000 -0.00189 -0.00208 2.00797 A42 2.09010 0.00061 0.00000 -0.00362 -0.00401 2.08610 A43 1.30817 -0.00349 0.00000 -0.00644 -0.00610 1.30207 A44 2.09397 0.00090 0.00000 -0.00074 -0.00021 2.09377 A45 2.05322 0.00033 0.00000 -0.00819 -0.00870 2.04452 A46 1.72055 0.00029 0.00000 0.02448 0.02429 1.74484 A47 0.79079 0.00267 0.00000 0.02144 0.02178 0.81257 A48 1.57408 0.00239 0.00000 0.01322 0.01298 1.58706 A49 2.07928 -0.00139 0.00000 0.00642 0.00617 2.08545 A50 1.45171 -0.00354 0.00000 -0.00763 -0.00753 1.44418 A51 0.82533 0.00353 0.00000 0.02102 0.02137 0.84669 A52 1.90489 0.00269 0.00000 0.00297 0.00225 1.90714 A53 2.30518 0.00495 0.00000 0.01662 0.01550 2.32067 A54 1.40500 -0.00387 0.00000 -0.03303 -0.03286 1.37214 A55 1.36151 -0.00386 0.00000 0.02952 0.02975 1.39126 A56 0.72172 0.00462 0.00000 0.01803 0.01823 0.73994 A57 2.09010 0.00061 0.00000 -0.00043 -0.00005 2.09006 A58 2.09397 0.00090 0.00000 -0.00360 -0.00385 2.09012 A59 1.72055 0.00029 0.00000 -0.02409 -0.02430 1.69625 A60 2.01004 -0.00041 0.00000 -0.00226 -0.00240 2.00764 A61 1.30817 -0.00349 0.00000 0.00231 0.00288 1.31105 A62 2.05322 0.00033 0.00000 0.03743 0.03718 2.09040 D1 2.99972 -0.00314 0.00000 -0.00930 -0.00977 2.98995 D2 0.95670 -0.00121 0.00000 0.03840 0.03849 0.99519 D3 1.44918 0.00205 0.00000 0.00977 0.00891 1.45809 D4 -0.58217 0.00273 0.00000 -0.01820 -0.01849 -0.60067 D5 0.09269 -0.00373 0.00000 -0.02112 -0.02126 0.07143 D6 -1.95033 -0.00180 0.00000 0.02659 0.02700 -1.92333 D7 -1.45785 0.00147 0.00000 -0.00204 -0.00257 -1.46043 D8 2.79398 0.00214 0.00000 -0.03002 -0.02998 2.76400 D9 0.00000 0.00000 0.00000 0.00832 0.00851 0.00851 D10 -0.71490 0.00000 0.00000 0.01272 0.01313 -0.70177 D11 -2.90849 -0.00058 0.00000 -0.00479 -0.00444 -2.91293 D12 0.71490 0.00000 0.00000 0.01597 0.01569 0.73059 D13 0.00000 0.00000 0.00000 0.02036 0.02031 0.02031 D14 -2.19359 -0.00059 0.00000 0.00285 0.00273 -2.19085 D15 2.90849 0.00058 0.00000 0.02034 0.02016 2.92864 D16 2.19359 0.00059 0.00000 0.02473 0.02477 2.21836 D17 0.00000 0.00000 0.00000 0.00723 0.00720 0.00720 D18 -2.79163 -0.00099 0.00000 0.00352 0.00296 -2.78867 D19 0.00000 0.00000 0.00000 -0.04180 -0.04100 -0.04100 D20 -2.17730 -0.00183 0.00000 -0.05278 -0.05244 -2.22973 D21 2.09764 0.00081 0.00000 -0.04673 -0.04621 2.05143 D22 -1.77217 0.00250 0.00000 0.00762 0.00711 -1.76506 D23 1.33752 -0.00074 0.00000 -0.00102 -0.00165 1.33587 D24 -2.15404 0.00026 0.00000 -0.04633 -0.04560 -2.19964 D25 1.95185 -0.00157 0.00000 -0.05731 -0.05705 1.89481 D26 -0.05640 0.00107 0.00000 -0.05127 -0.05081 -0.10721 D27 2.35698 0.00276 0.00000 0.00309 0.00251 2.35948 D28 -2.99972 0.00314 0.00000 0.01685 0.01702 -2.98270 D29 -0.09269 0.00373 0.00000 0.02987 0.02982 -0.06287 D30 -0.95670 0.00121 0.00000 0.02427 0.02433 -0.93237 D31 1.95033 0.00180 0.00000 0.03729 0.03713 1.98746 D32 -1.44918 -0.00205 0.00000 -0.01729 -0.01704 -1.46622 D33 1.45785 -0.00147 0.00000 -0.00426 -0.00424 1.45361 D34 0.58217 -0.00273 0.00000 0.02652 0.02657 0.60874 D35 -2.79398 -0.00214 0.00000 0.03954 0.03937 -2.75462 D36 2.79163 0.00099 0.00000 0.00835 0.00814 2.79977 D37 2.17730 0.00183 0.00000 -0.04629 -0.04598 2.13131 D38 -2.09764 -0.00081 0.00000 -0.04263 -0.04208 -2.13972 D39 0.00000 0.00000 0.00000 -0.04180 -0.04072 -0.04072 D40 1.77217 -0.00250 0.00000 0.00165 0.00172 1.77389 D41 -1.33752 0.00074 0.00000 0.01608 0.01566 -1.32186 D42 -1.95185 0.00157 0.00000 -0.03855 -0.03847 -1.99031 D43 0.05640 -0.00107 0.00000 -0.03490 -0.03456 0.02184 D44 2.15404 -0.00026 0.00000 -0.03406 -0.03320 2.12084 D45 -2.35698 -0.00276 0.00000 0.00939 0.00924 -2.34773 D46 -0.37574 -0.00082 0.00000 0.02722 0.02717 -0.34857 D47 0.00000 0.00000 0.00000 0.05813 0.05803 0.05803 D48 -0.04114 0.00071 0.00000 0.08297 0.08324 0.04210 D49 1.79266 -0.00061 0.00000 0.04403 0.04380 1.83646 D50 -1.81086 0.00195 0.00000 0.02809 0.02809 -1.78277 D51 0.43976 0.00323 0.00000 0.05468 0.05396 0.49373 D52 0.00000 0.00000 0.00000 0.02064 0.02055 0.02055 D53 0.37574 0.00082 0.00000 0.05155 0.05142 0.42716 D54 0.33460 0.00153 0.00000 0.07639 0.07663 0.41122 D55 2.16840 0.00020 0.00000 0.03745 0.03718 2.20559 D56 -1.43512 0.00277 0.00000 0.02150 0.02147 -1.41364 D57 0.81550 0.00405 0.00000 0.04810 0.04735 0.86285 D58 -0.33460 -0.00153 0.00000 0.05690 0.05724 -0.27736 D59 0.04114 -0.00071 0.00000 0.08782 0.08811 0.12925 D60 0.00000 0.00000 0.00000 0.11266 0.11331 0.11331 D61 1.83380 -0.00132 0.00000 0.07372 0.07387 1.90768 D62 -1.76972 0.00124 0.00000 0.05777 0.05816 -1.71156 D63 0.48090 0.00252 0.00000 0.08437 0.08404 0.56494 D64 -2.16840 -0.00020 0.00000 0.00245 0.00267 -2.16573 D65 -1.79266 0.00061 0.00000 0.03337 0.03354 -1.75912 D66 -1.83380 0.00132 0.00000 0.05821 0.05875 -1.77506 D67 0.00000 0.00000 0.00000 0.01927 0.01930 0.01930 D68 2.67966 0.00257 0.00000 0.00332 0.00359 2.68326 D69 -1.35290 0.00385 0.00000 0.02992 0.02947 -1.32343 D70 1.43512 -0.00277 0.00000 0.01821 0.01828 1.45340 D71 1.81086 -0.00195 0.00000 0.04913 0.04915 1.86000 D72 1.76972 -0.00124 0.00000 0.07397 0.07435 1.84407 D73 -2.67967 -0.00257 0.00000 0.03503 0.03491 -2.64475 D74 0.00000 0.00000 0.00000 0.01908 0.01920 0.01920 D75 2.25062 0.00128 0.00000 0.04568 0.04508 2.29570 D76 -0.81550 -0.00405 0.00000 0.00845 0.00876 -0.80674 D77 -0.43976 -0.00323 0.00000 0.03936 0.03963 -0.40014 D78 -0.48090 -0.00252 0.00000 0.06420 0.06483 -0.41607 D79 1.35290 -0.00385 0.00000 0.02526 0.02539 1.37829 D80 -2.25062 -0.00128 0.00000 0.00932 0.00968 -2.24094 D81 0.00000 0.00000 0.00000 0.03591 0.03556 0.03556 Item Value Threshold Converged? Maximum Force 0.022605 0.000450 NO RMS Force 0.004976 0.000300 NO Maximum Displacement 0.099028 0.001800 NO RMS Displacement 0.023936 0.001200 NO Predicted change in Energy=-2.917094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274464 -0.704592 -0.291709 2 6 0 0.402670 -1.407115 0.507744 3 6 0 0.414933 1.416716 0.484024 4 6 0 1.276489 0.691310 -0.306448 5 1 0 0.332309 2.490266 0.347537 6 1 0 0.318678 -2.483772 0.402077 7 6 0 -1.505937 0.687712 -0.205384 8 1 0 -2.028743 1.192468 0.600968 9 1 0 -1.416660 1.258242 -1.122182 10 6 0 -1.490786 -0.691317 -0.247649 11 1 0 -2.015929 -1.259555 0.514170 12 1 0 -1.371513 -1.198926 -1.197447 13 1 0 0.134839 1.066002 1.470799 14 1 0 0.112714 -1.024742 1.480610 15 1 0 1.822149 -1.231038 -1.068763 16 1 0 1.820503 1.198339 -1.099036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375750 0.000000 3 C 2.416714 2.823958 0.000000 4 C 1.395981 2.414509 1.375986 0.000000 5 H 3.391667 3.901307 1.085340 2.134341 0.000000 6 H 2.135497 1.085085 3.902537 3.391247 4.974356 7 C 3.110722 2.922264 2.167135 2.784263 2.633263 8 H 3.912402 3.560659 2.456729 3.463975 2.706118 9 H 3.432863 3.615349 2.441259 2.870520 2.595544 10 C 2.765632 2.160592 2.934436 3.094014 3.714887 11 H 3.432799 2.423104 3.615582 3.913988 4.427544 12 H 2.840056 2.469563 3.586128 3.373245 4.347427 13 H 2.745939 2.667492 1.084056 2.145312 1.824621 14 H 2.143192 1.084782 2.654287 2.737294 3.699642 15 H 1.086700 2.128684 3.376686 2.138759 4.251309 16 H 2.138009 3.373482 2.128237 1.086842 2.444661 6 7 8 9 10 6 H 0.000000 7 C 3.708981 0.000000 8 H 4.366313 1.085499 0.000000 9 H 4.397435 1.083510 1.829814 0.000000 10 C 2.628536 1.379759 2.134993 2.138009 0.000000 11 H 2.638496 2.137685 2.453593 3.062037 1.085835 12 H 2.658205 2.135804 3.063497 2.458734 1.083517 13 H 3.711719 2.375887 2.335314 3.027814 2.946844 14 H 1.826040 2.897430 3.205562 3.784907 2.381021 15 H 2.448089 3.937408 4.846726 4.085248 3.455584 16 H 4.250501 3.482033 4.207938 3.237800 3.906442 11 12 13 14 15 11 H 0.000000 12 H 1.829913 0.000000 13 H 3.308952 3.810319 0.000000 14 H 2.349524 3.066799 2.090884 0.000000 15 H 4.151787 3.196414 3.817431 3.076366 0.000000 16 H 4.833414 3.993185 3.076203 3.809620 2.429566 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 1.279119 -0.701933 -0.280789 2 6 0 0.401629 -1.406035 0.511007 3 6 0 0.410274 1.417822 0.488791 4 6 0 1.279381 0.693978 -0.294818 5 1 0 0.327343 2.491328 0.352150 6 1 0 0.319978 -2.482751 0.404109 7 6 0 -1.503785 0.686580 -0.216997 8 1 0 -2.033988 1.190223 0.585211 9 1 0 -1.407626 1.257695 -1.132735 10 6 0 -1.486418 -0.692405 -0.259818 11 1 0 -2.017136 -1.261737 0.497307 12 1 0 -1.358531 -1.199371 -1.208838 13 1 0 0.122424 1.066230 1.473018 14 1 0 0.103043 -1.024546 1.481607 15 1 0 1.833985 -1.227247 -1.053503 16 1 0 1.829309 1.202141 -1.082583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4204631 3.7254167 2.3989355 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9446276510 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113948506211 A.U. after 13 cycles Convg = 0.6391D-08 -V/T = 1.0053 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 -0.009601636 -0.005691756 0.003144511 2 6 0.011625653 0.001417837 -0.002106399 3 6 0.011643161 -0.001529859 -0.002436278 4 6 -0.009752229 0.006293187 0.003336481 5 1 -0.003278637 0.009501321 -0.002731575 6 1 -0.003259946 -0.009638285 -0.002584746 7 6 -0.003854015 -0.016818687 -0.001997425 8 1 -0.001097246 0.006010836 0.009472402 9 1 0.005022579 0.006790725 -0.008665427 10 6 -0.004481598 0.016654405 -0.000315837 11 1 -0.001504982 -0.006278248 0.008928093 12 1 0.005543949 -0.006373134 -0.008789845 13 1 -0.005648773 -0.004414820 0.010069810 14 1 -0.005806729 0.004256710 0.009615489 15 1 0.007250089 -0.004904812 -0.007406097 16 1 0.007200359 0.004724580 -0.007533156 ------------------------------------------------------------------- Cartesian Forces: Max 0.016818687 RMS 0.007197647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011325867 RMS 0.002687100 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 --- -0.02255 0.00085 0.00436 0.00446 0.00591 Eigenvalues --- 0.00746 0.00825 0.00996 0.01057 0.01313 Eigenvalues --- 0.01350 0.01379 0.01386 0.01618 0.01946 Eigenvalues --- 0.02167 0.02273 0.02630 0.02958 0.03749 Eigenvalues --- 0.04149 0.04654 0.04772 0.05164 0.06899 Eigenvalues --- 0.06997 0.08301 0.09889 0.27734 0.28091 Eigenvalues --- 0.31363 0.31483 0.32092 0.33043 0.33638 Eigenvalues --- 0.34057 0.39444 0.40261 0.41688 0.51002 Eigenvalues --- 0.51335 0.71492 Eigenvectors required to have negative eigenvalues: R6 R12 R19 R18 R3 1 0.33743 0.33490 0.23276 0.23122 0.19249 R16 R7 R13 D34 D4 1 0.18573 0.17570 0.17080 -0.16908 0.16794 RFO step: Lambda0=1.608775234D-03 Lambda=-5.12638105D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.01760795 RMS(Int)= 0.00025055 Iteration 2 RMS(Cart)= 0.00015505 RMS(Int)= 0.00013379 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59979 0.00142 0.00000 0.00938 0.00913 2.60892 R2 2.63802 0.01117 0.00000 0.00045 0.00032 2.63834 R3 5.22629 -0.00114 0.00000 -0.10687 -0.10696 5.11933 R4 2.05357 0.01133 0.00000 0.02063 0.02063 2.07420 R5 2.05051 0.00680 0.00000 0.01842 0.01830 2.06881 R6 4.08293 0.00016 0.00000 -0.07904 -0.07905 4.00388 R7 4.57900 0.00163 0.00000 -0.07293 -0.07289 4.50611 R8 4.66680 0.00126 0.00000 -0.07165 -0.07139 4.59541 R9 2.04994 0.00849 0.00000 0.02221 0.02232 2.07226 R10 2.60024 0.00117 0.00000 0.00916 0.00895 2.60918 R11 2.05100 0.00676 0.00000 0.01823 0.01813 2.06913 R12 4.09529 0.00023 0.00000 -0.07780 -0.07779 4.01750 R13 4.64254 0.00173 0.00000 -0.07928 -0.07930 4.56325 R14 4.61331 0.00115 0.00000 -0.06831 -0.06807 4.54524 R15 2.04857 0.00854 0.00000 0.02230 0.02243 2.07100 R16 5.26149 -0.00123 0.00000 -0.10525 -0.10535 5.15614 R17 2.05383 0.01130 0.00000 0.02055 0.02055 2.07438 R18 4.97615 0.00296 0.00000 -0.08689 -0.08689 4.88926 R19 4.96721 0.00298 0.00000 -0.08650 -0.08650 4.88072 R20 2.05130 0.00840 0.00000 0.01970 0.01957 2.07087 R21 2.04754 0.00941 0.00000 0.02121 0.02103 2.06857 R22 2.60737 -0.00063 0.00000 0.00705 0.00718 2.61455 R23 4.48978 0.00103 0.00000 -0.00595 -0.00584 4.48393 R24 2.05193 0.00840 0.00000 0.01969 0.01955 2.07149 R25 2.04755 0.00941 0.00000 0.02117 0.02098 2.06853 R26 4.49948 0.00093 0.00000 -0.00812 -0.00802 4.49146 A1 2.11492 -0.00043 0.00000 -0.00138 -0.00141 2.11351 A2 2.08004 0.00035 0.00000 0.00491 0.00483 2.08487 A3 1.56762 -0.00108 0.00000 0.00094 0.00098 1.56860 A4 2.06705 0.00019 0.00000 0.00089 0.00075 2.06780 A5 2.11488 0.00096 0.00000 0.01011 0.01022 2.12511 A6 2.09341 0.00116 0.00000 -0.00025 -0.00068 2.09272 A7 2.21799 0.00080 0.00000 -0.00867 -0.00852 2.20947 A8 1.58176 -0.00195 0.00000 -0.03080 -0.03088 1.55088 A9 2.10660 0.00027 0.00000 0.00412 0.00428 2.11088 A10 1.55422 -0.00215 0.00000 -0.02050 -0.02059 1.53362 A11 1.53158 -0.00172 0.00000 -0.02224 -0.02219 1.50939 A12 2.00027 -0.00003 0.00000 0.00111 0.00129 2.00156 A13 0.76644 0.00319 0.00000 0.02090 0.02119 0.78763 A14 1.27590 -0.00208 0.00000 0.02175 0.02150 1.29740 A15 1.97959 0.00065 0.00000 0.04130 0.04133 2.02092 A16 2.09080 0.00121 0.00000 0.00035 -0.00002 2.09078 A17 2.21684 0.00080 0.00000 -0.00764 -0.00747 2.20938 A18 1.62840 -0.00194 0.00000 -0.02852 -0.02859 1.59981 A19 2.11081 0.00014 0.00000 0.00180 0.00195 2.11276 A20 1.59135 -0.00216 0.00000 -0.01929 -0.01938 1.57197 A21 1.49508 -0.00180 0.00000 -0.02464 -0.02459 1.47049 A22 1.99853 0.00004 0.00000 0.00280 0.00294 2.00147 A23 0.76572 0.00320 0.00000 0.02128 0.02158 0.78729 A24 1.23464 -0.00205 0.00000 0.02072 0.02045 1.25509 A25 1.96497 0.00075 0.00000 0.04139 0.04141 2.00638 A26 2.11787 -0.00055 0.00000 -0.00242 -0.00246 2.11540 A27 1.56767 -0.00117 0.00000 0.00016 0.00019 1.56786 A28 2.06566 0.00021 0.00000 0.00076 0.00061 2.06627 A29 2.07877 0.00045 0.00000 0.00616 0.00609 2.08486 A30 2.12620 0.00096 0.00000 0.01101 0.01112 2.13733 A31 1.91370 0.00142 0.00000 0.00688 0.00693 1.92063 A32 0.80808 0.00162 0.00000 0.02135 0.02166 0.82974 A33 2.10328 -0.00077 0.00000 0.00580 0.00593 2.10920 A34 1.45681 -0.00204 0.00000 -0.01328 -0.01339 1.44343 A35 1.56000 0.00120 0.00000 -0.00077 -0.00080 1.55920 A36 0.84365 0.00202 0.00000 0.02055 0.02057 0.86423 A37 1.43229 -0.00231 0.00000 -0.01335 -0.01352 1.41877 A38 1.32812 -0.00218 0.00000 -0.01359 -0.01358 1.31454 A39 2.32257 0.00274 0.00000 0.01960 0.01987 2.34244 A40 0.73888 0.00258 0.00000 0.01841 0.01844 0.75732 A41 2.00797 -0.00020 0.00000 0.00146 0.00142 2.00939 A42 2.08610 0.00041 0.00000 0.00203 0.00201 2.08810 A43 1.30207 -0.00207 0.00000 -0.01243 -0.01229 1.28978 A44 2.09377 0.00052 0.00000 -0.00002 0.00001 2.09378 A45 2.04452 0.00015 0.00000 0.00280 0.00269 2.04722 A46 1.74484 0.00009 0.00000 0.00131 0.00128 1.74612 A47 0.81257 0.00166 0.00000 0.02158 0.02187 0.83444 A48 1.58706 0.00105 0.00000 -0.00040 -0.00045 1.58661 A49 2.08545 -0.00069 0.00000 0.01019 0.01029 2.09574 A50 1.44418 -0.00202 0.00000 -0.01730 -0.01740 1.42678 A51 0.84669 0.00208 0.00000 0.02137 0.02141 0.86810 A52 1.90714 0.00139 0.00000 0.00520 0.00522 1.91235 A53 2.32067 0.00268 0.00000 0.01832 0.01855 2.33922 A54 1.37214 -0.00220 0.00000 -0.01141 -0.01160 1.36054 A55 1.39126 -0.00226 0.00000 -0.01333 -0.01328 1.37798 A56 0.73994 0.00256 0.00000 0.01800 0.01803 0.75798 A57 2.09006 0.00049 0.00000 0.00157 0.00159 2.09164 A58 2.09012 0.00050 0.00000 0.00043 0.00040 2.09053 A59 1.69625 0.00014 0.00000 -0.00074 -0.00073 1.69552 A60 2.00764 -0.00026 0.00000 0.00102 0.00100 2.00865 A61 1.31105 -0.00193 0.00000 -0.00724 -0.00714 1.30391 A62 2.09040 0.00005 0.00000 0.00134 0.00125 2.09165 D1 2.98995 -0.00187 0.00000 -0.02337 -0.02337 2.96657 D2 0.99519 -0.00049 0.00000 0.01788 0.01768 1.01287 D3 1.45809 0.00126 0.00000 0.02004 0.02004 1.47813 D4 -0.60067 0.00171 0.00000 -0.01033 -0.01034 -0.61101 D5 0.07143 -0.00241 0.00000 -0.04642 -0.04633 0.02510 D6 -1.92333 -0.00103 0.00000 -0.00518 -0.00528 -1.92861 D7 -1.46043 0.00072 0.00000 -0.00301 -0.00292 -1.46334 D8 2.76400 0.00117 0.00000 -0.03339 -0.03330 2.73070 D9 0.00851 0.00001 0.00000 0.00140 0.00142 0.00994 D10 -0.70177 -0.00012 0.00000 -0.00909 -0.00881 -0.71058 D11 -2.91293 -0.00057 0.00000 -0.02275 -0.02260 -2.93553 D12 0.73059 0.00006 0.00000 0.01167 0.01141 0.74200 D13 0.02031 -0.00006 0.00000 0.00118 0.00118 0.02149 D14 -2.19085 -0.00051 0.00000 -0.01249 -0.01261 -2.20346 D15 2.92864 0.00056 0.00000 0.02479 0.02467 2.95332 D16 2.21836 0.00044 0.00000 0.01430 0.01445 2.23281 D17 0.00720 -0.00001 0.00000 0.00064 0.00065 0.00785 D18 -2.78867 -0.00064 0.00000 -0.00228 -0.00242 -2.79109 D19 -0.04100 0.00013 0.00000 -0.00144 -0.00140 -0.04239 D20 -2.22973 -0.00092 0.00000 -0.00737 -0.00744 -2.23718 D21 2.05143 0.00060 0.00000 -0.00001 0.00012 2.05155 D22 -1.76506 0.00113 0.00000 0.00177 0.00166 -1.76339 D23 1.33587 -0.00047 0.00000 -0.00809 -0.00823 1.32763 D24 -2.19964 0.00030 0.00000 -0.00726 -0.00721 -2.20685 D25 1.89481 -0.00075 0.00000 -0.01319 -0.01326 1.88155 D26 -0.10721 0.00077 0.00000 -0.00583 -0.00570 -0.11291 D27 2.35948 0.00130 0.00000 -0.00405 -0.00415 2.35533 D28 -2.98270 0.00181 0.00000 0.02369 0.02371 -2.95899 D29 -0.06287 0.00236 0.00000 0.04735 0.04729 -0.01558 D30 -0.93237 0.00050 0.00000 -0.01520 -0.01499 -0.94735 D31 1.98746 0.00105 0.00000 0.00846 0.00859 1.99606 D32 -1.46622 -0.00134 0.00000 -0.02096 -0.02096 -1.48718 D33 1.45361 -0.00079 0.00000 0.00270 0.00263 1.45623 D34 0.60874 -0.00176 0.00000 0.01030 0.01030 0.61904 D35 -2.75462 -0.00121 0.00000 0.03396 0.03388 -2.72073 D36 2.79977 0.00052 0.00000 0.00142 0.00151 2.80128 D37 2.13131 0.00118 0.00000 0.00279 0.00286 2.13418 D38 -2.13972 -0.00039 0.00000 -0.00255 -0.00262 -2.14234 D39 -0.04072 0.00013 0.00000 -0.00142 -0.00137 -0.04209 D40 1.77389 -0.00132 0.00000 -0.00370 -0.00360 1.77029 D41 -1.32186 0.00030 0.00000 0.00702 0.00709 -1.31477 D42 -1.99031 0.00096 0.00000 0.00840 0.00844 -1.98187 D43 0.02184 -0.00061 0.00000 0.00305 0.00296 0.02480 D44 2.12084 -0.00009 0.00000 0.00419 0.00421 2.12505 D45 -2.34773 -0.00154 0.00000 0.00190 0.00198 -2.34575 D46 -0.34857 -0.00056 0.00000 -0.01353 -0.01377 -0.36234 D47 0.05803 -0.00003 0.00000 0.00280 0.00278 0.06081 D48 0.04210 0.00036 0.00000 0.00109 0.00112 0.04322 D49 1.83646 -0.00045 0.00000 -0.00066 -0.00076 1.83571 D50 -1.78277 0.00119 0.00000 0.00668 0.00660 -1.77617 D51 0.49373 0.00170 0.00000 0.00810 0.00789 0.50162 D52 0.02055 0.00003 0.00000 0.00114 0.00114 0.02169 D53 0.42716 0.00055 0.00000 0.01747 0.01769 0.44484 D54 0.41122 0.00094 0.00000 0.01576 0.01603 0.42725 D55 2.20559 0.00013 0.00000 0.01401 0.01415 2.21974 D56 -1.41364 0.00178 0.00000 0.02136 0.02151 -1.39214 D57 0.86285 0.00228 0.00000 0.02277 0.02280 0.88565 D58 -0.27736 -0.00085 0.00000 -0.00796 -0.00819 -0.28555 D59 0.12925 -0.00032 0.00000 0.00837 0.00836 0.13761 D60 0.11331 0.00006 0.00000 0.00666 0.00670 0.12001 D61 1.90768 -0.00074 0.00000 0.00492 0.00482 1.91250 D62 -1.71156 0.00090 0.00000 0.01226 0.01218 -1.69938 D63 0.56494 0.00141 0.00000 0.01368 0.01347 0.57841 D64 -2.16573 -0.00002 0.00000 -0.00615 -0.00629 -2.17202 D65 -1.75912 0.00050 0.00000 0.01018 0.01026 -1.74887 D66 -1.77506 0.00089 0.00000 0.00847 0.00860 -1.76646 D67 0.01930 0.00008 0.00000 0.00673 0.00672 0.02602 D68 2.68326 0.00173 0.00000 0.01407 0.01408 2.69733 D69 -1.32343 0.00224 0.00000 0.01549 0.01537 -1.30807 D70 1.45340 -0.00169 0.00000 -0.01469 -0.01484 1.43856 D71 1.86000 -0.00116 0.00000 0.00164 0.00171 1.86171 D72 1.84407 -0.00077 0.00000 -0.00007 0.00005 1.84412 D73 -2.64475 -0.00158 0.00000 -0.00181 -0.00183 -2.64658 D74 0.01920 0.00007 0.00000 0.00553 0.00553 0.02473 D75 2.29570 0.00057 0.00000 0.00695 0.00682 2.30252 D76 -0.80674 -0.00234 0.00000 -0.01962 -0.01964 -0.82638 D77 -0.40014 -0.00181 0.00000 -0.00329 -0.00309 -0.40323 D78 -0.41607 -0.00142 0.00000 -0.00500 -0.00475 -0.42082 D79 1.37829 -0.00223 0.00000 -0.00674 -0.00663 1.37167 D80 -2.24094 -0.00058 0.00000 0.00060 0.00073 -2.24021 D81 0.03556 -0.00008 0.00000 0.00202 0.00202 0.03758 Item Value Threshold Converged? Maximum Force 0.011326 0.000450 NO RMS Force 0.002687 0.000300 NO Maximum Displacement 0.087966 0.001800 NO RMS Displacement 0.017605 0.001200 NO Predicted change in Energy=-1.810181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248209 -0.704336 -0.302278 2 6 0 0.384382 -1.406779 0.514044 3 6 0 0.397697 1.417601 0.489578 4 6 0 1.250359 0.691720 -0.318167 5 1 0 0.293720 2.497217 0.339568 6 1 0 0.280878 -2.490159 0.395334 7 6 0 -1.475718 0.689219 -0.202898 8 1 0 -2.004245 1.200109 0.609847 9 1 0 -1.376181 1.266311 -1.127718 10 6 0 -1.460222 -0.693576 -0.246173 11 1 0 -1.996179 -1.269255 0.517346 12 1 0 -1.324963 -1.206024 -1.203925 13 1 0 0.137597 1.068264 1.495247 14 1 0 0.111139 -1.026619 1.505676 15 1 0 1.807813 -1.237439 -1.081643 16 1 0 1.805894 1.203744 -1.114527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380582 0.000000 3 C 2.419303 2.824518 0.000000 4 C 1.396149 2.417890 1.380721 0.000000 5 H 3.401905 3.908945 1.094936 2.146531 0.000000 6 H 2.147454 1.094768 3.910642 3.401961 4.987705 7 C 3.061315 2.892608 2.125969 2.728514 2.587284 8 H 3.877801 3.537030 2.414766 3.422298 2.652581 9 H 3.384113 3.597273 2.405239 2.807889 2.540989 10 C 2.709034 2.118762 2.906933 3.044911 3.687895 11 H 3.393666 2.384532 3.598695 3.883750 4.411525 12 H 2.772341 2.431785 3.566359 3.319380 4.326257 13 H 2.758018 2.673855 1.095928 2.160670 1.844418 14 H 2.159975 1.096594 2.662476 2.752620 3.716257 15 H 1.097618 2.145005 3.392109 2.148326 4.273170 16 H 2.147447 3.389362 2.145207 1.097714 2.464577 6 7 8 9 10 6 H 0.000000 7 C 3.681298 0.000000 8 H 4.345789 1.095858 0.000000 9 H 4.379109 1.094639 1.848778 0.000000 10 C 2.582764 1.383559 2.148202 2.150661 0.000000 11 H 2.586596 2.150640 2.471109 3.085406 1.096183 12 H 2.604872 2.148657 3.088797 2.474039 1.094617 13 H 3.727292 2.372795 2.321380 3.034912 2.947821 14 H 1.844890 2.895072 3.199325 3.795315 2.376777 15 H 2.466232 3.907144 4.830587 4.050766 3.416702 16 H 4.272034 3.444529 4.182182 3.182717 3.875742 11 12 13 14 15 11 H 0.000000 12 H 1.848595 0.000000 13 H 3.312595 3.820602 0.000000 14 H 2.340183 3.071891 2.095076 0.000000 15 H 4.126516 3.135319 3.840084 3.101188 0.000000 16 H 4.820217 3.951865 3.100402 3.835646 2.441405 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 1.255574 -0.706756 -0.280103 2 6 0 0.376277 -1.407331 0.521170 3 6 0 0.397248 1.417016 0.498289 4 6 0 1.261573 0.689297 -0.295283 5 1 0 0.298590 2.496962 0.347061 6 1 0 0.272015 -2.490389 0.400208 7 6 0 -1.466060 0.693759 -0.226093 8 1 0 -2.006933 1.205652 0.577851 9 1 0 -1.349430 1.270997 -1.148821 10 6 0 -1.453382 -0.689052 -0.269763 11 1 0 -2.003639 -1.263684 0.484315 12 1 0 -1.303273 -1.201428 -1.225339 13 1 0 0.119297 1.067910 1.499251 14 1 0 0.087294 -1.026902 1.508226 15 1 0 1.826898 -1.240957 -1.050156 16 1 0 1.831797 1.200237 -1.081897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3893359 3.8421974 2.4500556 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2204639424 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111991440560 A.U. after 13 cycles Convg = 0.5697D-08 -V/T = 1.0052 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 -0.001369745 0.000908849 -0.000944024 2 6 0.000077704 0.000251751 -0.000198250 3 6 0.000132227 -0.000334313 -0.000309481 4 6 -0.001630798 -0.000578850 -0.000670197 5 1 -0.001127344 0.002787198 -0.000704515 6 1 -0.001089899 -0.002879853 -0.000785755 7 6 0.000889668 -0.002358462 0.000222169 8 1 -0.000421141 0.001844402 0.002752039 9 1 0.001453681 0.001964264 -0.002790063 10 6 0.000497994 0.002314822 0.001442432 11 1 -0.000815659 -0.001731705 0.002575295 12 1 0.001797175 -0.002001765 -0.002685884 13 1 -0.001483727 -0.001195170 0.003016187 14 1 -0.001529260 0.000994371 0.002695713 15 1 0.002321172 -0.001301542 -0.001815836 16 1 0.002297952 0.001316004 -0.001799831 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016187 RMS 0.001675212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003104898 RMS 0.000818030 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02927 0.00082 0.00436 0.00446 0.00603 Eigenvalues --- 0.00746 0.00823 0.00995 0.01103 0.01350 Eigenvalues --- 0.01364 0.01386 0.01488 0.01617 0.01954 Eigenvalues --- 0.02272 0.02417 0.02629 0.02977 0.03747 Eigenvalues --- 0.04154 0.04661 0.04770 0.05159 0.06896 Eigenvalues --- 0.06999 0.08293 0.09881 0.27705 0.28059 Eigenvalues --- 0.31257 0.31477 0.32085 0.32922 0.33626 Eigenvalues --- 0.34054 0.39378 0.40260 0.41601 0.50979 Eigenvalues --- 0.51305 0.71412 Eigenvectors required to have negative eigenvalues: R6 R12 R19 R18 R3 1 0.34220 0.34009 0.23394 0.23315 0.18902 R16 R13 R7 R8 R14 1 0.18467 0.18015 0.17580 0.17022 0.16880 RFO step: Lambda0=9.702507442D-06 Lambda=-5.99923021D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01325202 RMS(Int)= 0.00024485 Iteration 2 RMS(Cart)= 0.00016651 RMS(Int)= 0.00013446 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60892 0.00224 0.00000 0.00154 0.00175 2.61067 R2 2.63834 0.00186 0.00000 0.00281 0.00291 2.64124 R3 5.11933 0.00003 0.00000 -0.00051 -0.00060 5.11873 R4 2.07420 0.00310 0.00000 0.00723 0.00723 2.08142 R5 2.06881 0.00222 0.00000 0.00689 0.00700 2.07581 R6 4.00388 -0.00073 0.00000 0.00171 0.00168 4.00556 R7 4.50611 0.00010 0.00000 0.01293 0.01299 4.51910 R8 4.59541 0.00002 0.00000 -0.05438 -0.05460 4.54081 R9 2.07226 0.00230 0.00000 0.00613 0.00621 2.07848 R10 2.60918 0.00196 0.00000 0.00058 0.00074 2.60992 R11 2.06913 0.00217 0.00000 0.00640 0.00650 2.07563 R12 4.01750 -0.00070 0.00000 -0.00614 -0.00628 4.01122 R13 4.56325 0.00003 0.00000 -0.03730 -0.03735 4.52589 R14 4.54524 0.00006 0.00000 -0.01264 -0.01260 4.53264 R15 2.07100 0.00245 0.00000 0.00771 0.00796 2.07897 R16 5.15614 -0.00005 0.00000 -0.02369 -0.02380 5.13234 R17 2.07438 0.00308 0.00000 0.00702 0.00702 2.08139 R18 4.88926 0.00052 0.00000 -0.01724 -0.01728 4.87198 R19 4.88072 0.00054 0.00000 -0.01043 -0.01045 4.87027 R20 2.07087 0.00273 0.00000 0.00701 0.00712 2.07799 R21 2.06857 0.00297 0.00000 0.00806 0.00822 2.07679 R22 2.61455 0.00157 0.00000 -0.00149 -0.00159 2.61295 R23 4.48393 0.00007 0.00000 -0.00606 -0.00616 4.47777 R24 2.07149 0.00270 0.00000 0.00652 0.00657 2.07806 R25 2.06853 0.00299 0.00000 0.00806 0.00828 2.07681 R26 4.49146 -0.00001 0.00000 -0.01466 -0.01465 4.47681 A1 2.11351 -0.00001 0.00000 0.00197 0.00186 2.11537 A2 2.08487 0.00018 0.00000 0.00284 0.00284 2.08771 A3 1.56860 -0.00001 0.00000 -0.00029 -0.00043 1.56817 A4 2.06780 -0.00013 0.00000 -0.00153 -0.00159 2.06621 A5 2.12511 0.00041 0.00000 0.01688 0.01690 2.14201 A6 2.09272 0.00031 0.00000 0.00231 0.00230 2.09503 A7 2.20947 0.00029 0.00000 -0.00214 -0.00240 2.20707 A8 1.55088 -0.00062 0.00000 0.00391 0.00400 1.55488 A9 2.11088 -0.00001 0.00000 0.00585 0.00585 2.11673 A10 1.53362 -0.00050 0.00000 0.00098 0.00104 1.53467 A11 1.50939 -0.00046 0.00000 -0.02235 -0.02232 1.48707 A12 2.00156 -0.00002 0.00000 0.00071 0.00050 2.00206 A13 0.78763 0.00112 0.00000 0.00801 0.00797 0.79559 A14 1.29740 -0.00050 0.00000 -0.02058 -0.02045 1.27695 A15 2.02092 0.00051 0.00000 -0.00373 -0.00395 2.01697 A16 2.09078 0.00029 0.00000 0.00353 0.00329 2.09406 A17 2.20938 0.00033 0.00000 -0.00052 -0.00081 2.20856 A18 1.59981 -0.00063 0.00000 -0.02478 -0.02479 1.57502 A19 2.11276 -0.00007 0.00000 0.00222 0.00233 2.11509 A20 1.57197 -0.00054 0.00000 -0.02316 -0.02313 1.54884 A21 1.47049 -0.00044 0.00000 0.00010 0.00031 1.47080 A22 2.00147 0.00004 0.00000 0.00307 0.00299 2.00446 A23 0.78729 0.00113 0.00000 0.00857 0.00858 0.79587 A24 1.25509 -0.00046 0.00000 0.00576 0.00595 1.26104 A25 2.00638 0.00053 0.00000 0.00565 0.00535 2.01173 A26 2.11540 -0.00007 0.00000 -0.00011 -0.00014 2.11526 A27 1.56786 -0.00005 0.00000 0.00003 -0.00004 1.56782 A28 2.06627 -0.00013 0.00000 -0.00046 -0.00047 2.06580 A29 2.08486 0.00024 0.00000 0.00373 0.00361 2.08847 A30 2.13733 0.00041 0.00000 0.00929 0.00930 2.14663 A31 1.92063 0.00038 0.00000 0.00017 -0.00007 1.92056 A32 0.82974 0.00081 0.00000 0.00583 0.00586 0.83560 A33 2.10920 0.00014 0.00000 -0.01264 -0.01277 2.09643 A34 1.44343 -0.00055 0.00000 -0.02325 -0.02319 1.42024 A35 1.55920 0.00009 0.00000 0.00936 0.00928 1.56849 A36 0.86423 0.00087 0.00000 0.00562 0.00576 0.86999 A37 1.41877 -0.00065 0.00000 -0.03059 -0.03048 1.38829 A38 1.31454 -0.00052 0.00000 0.00256 0.00278 1.31732 A39 2.34244 0.00084 0.00000 0.00623 0.00577 2.34821 A40 0.75732 0.00085 0.00000 0.00578 0.00586 0.76318 A41 2.00939 -0.00003 0.00000 0.00366 0.00333 2.01272 A42 2.08810 0.00010 0.00000 0.00677 0.00684 2.09495 A43 1.28978 -0.00056 0.00000 -0.00802 -0.00772 1.28206 A44 2.09378 0.00008 0.00000 0.00074 0.00071 2.09448 A45 2.04722 0.00024 0.00000 0.00123 0.00105 2.04827 A46 1.74612 -0.00005 0.00000 -0.01463 -0.01471 1.73141 A47 0.83444 0.00088 0.00000 0.00300 0.00308 0.83752 A48 1.58661 -0.00003 0.00000 -0.00803 -0.00806 1.57855 A49 2.09574 0.00027 0.00000 0.00427 0.00419 2.09993 A50 1.42678 -0.00056 0.00000 -0.01953 -0.01932 1.40746 A51 0.86810 0.00091 0.00000 0.00411 0.00419 0.87229 A52 1.91235 0.00035 0.00000 0.00433 0.00413 1.91648 A53 2.33922 0.00080 0.00000 0.00725 0.00680 2.34601 A54 1.36054 -0.00053 0.00000 0.01205 0.01213 1.37267 A55 1.37798 -0.00061 0.00000 -0.04088 -0.04071 1.33727 A56 0.75798 0.00082 0.00000 0.00476 0.00476 0.76274 A57 2.09164 0.00010 0.00000 0.00271 0.00262 2.09426 A58 2.09053 0.00009 0.00000 0.00453 0.00441 2.09493 A59 1.69552 0.00002 0.00000 0.01602 0.01594 1.71146 A60 2.00865 -0.00005 0.00000 0.00360 0.00350 2.01214 A61 1.30391 -0.00049 0.00000 -0.00854 -0.00847 1.29544 A62 2.09165 0.00013 0.00000 -0.03223 -0.03218 2.05946 D1 2.96657 -0.00040 0.00000 -0.01388 -0.01400 2.95257 D2 1.01287 -0.00020 0.00000 -0.01582 -0.01578 0.99708 D3 1.47813 0.00051 0.00000 0.00984 0.00966 1.48779 D4 -0.61101 0.00032 0.00000 0.00982 0.00982 -0.60119 D5 0.02510 -0.00059 0.00000 -0.03280 -0.03287 -0.00777 D6 -1.92861 -0.00039 0.00000 -0.03473 -0.03465 -1.96326 D7 -1.46334 0.00031 0.00000 -0.00908 -0.00921 -1.47255 D8 2.73070 0.00012 0.00000 -0.00909 -0.00905 2.72165 D9 0.00994 0.00001 0.00000 -0.00449 -0.00452 0.00542 D10 -0.71058 0.00018 0.00000 -0.01226 -0.01221 -0.72278 D11 -2.93553 -0.00023 0.00000 -0.02332 -0.02324 -2.95877 D12 0.74200 -0.00019 0.00000 -0.00483 -0.00487 0.73714 D13 0.02149 -0.00003 0.00000 -0.01260 -0.01256 0.00893 D14 -2.20346 -0.00044 0.00000 -0.02366 -0.02359 -2.22705 D15 2.95332 0.00024 0.00000 0.01473 0.01462 2.96794 D16 2.23281 0.00041 0.00000 0.00695 0.00693 2.23973 D17 0.00785 0.00000 0.00000 -0.00411 -0.00411 0.00375 D18 -2.79109 -0.00014 0.00000 -0.00561 -0.00554 -2.79663 D19 -0.04239 0.00008 0.00000 0.02505 0.02485 -0.01754 D20 -2.23718 -0.00014 0.00000 0.02567 0.02565 -2.21153 D21 2.05155 0.00021 0.00000 0.03219 0.03219 2.08374 D22 -1.76339 0.00013 0.00000 -0.00242 -0.00244 -1.76583 D23 1.32763 -0.00014 0.00000 -0.01049 -0.01040 1.31723 D24 -2.20685 0.00008 0.00000 0.02017 0.01999 -2.18686 D25 1.88155 -0.00014 0.00000 0.02078 0.02079 1.90234 D26 -0.11291 0.00021 0.00000 0.02730 0.02733 -0.08558 D27 2.35533 0.00013 0.00000 -0.00731 -0.00730 2.34803 D28 -2.95899 0.00036 0.00000 0.00927 0.00946 -2.94953 D29 -0.01558 0.00057 0.00000 0.02784 0.02797 0.01239 D30 -0.94735 0.00014 0.00000 -0.02415 -0.02424 -0.97160 D31 1.99606 0.00035 0.00000 -0.00558 -0.00574 1.99032 D32 -1.48718 -0.00052 0.00000 -0.00490 -0.00461 -1.49179 D33 1.45623 -0.00031 0.00000 0.01367 0.01390 1.47013 D34 0.61904 -0.00035 0.00000 -0.01485 -0.01477 0.60427 D35 -2.72073 -0.00014 0.00000 0.00372 0.00373 -2.71700 D36 2.80128 0.00011 0.00000 -0.00179 -0.00166 2.79962 D37 2.13418 0.00032 0.00000 0.03469 0.03447 2.16865 D38 -2.14234 -0.00003 0.00000 0.02333 0.02333 -2.11901 D39 -0.04209 0.00008 0.00000 0.02468 0.02459 -0.01750 D40 1.77029 -0.00026 0.00000 -0.00432 -0.00421 1.76609 D41 -1.31477 0.00008 0.00000 0.00163 0.00175 -1.31302 D42 -1.98187 0.00029 0.00000 0.03812 0.03789 -1.94398 D43 0.02480 -0.00006 0.00000 0.02676 0.02675 0.05155 D44 2.12505 0.00005 0.00000 0.02811 0.02801 2.15306 D45 -2.34575 -0.00028 0.00000 -0.00090 -0.00079 -2.34654 D46 -0.36234 -0.00043 0.00000 -0.02718 -0.02702 -0.38936 D47 0.06081 -0.00002 0.00000 -0.03640 -0.03630 0.02452 D48 0.04322 0.00002 0.00000 -0.05476 -0.05478 -0.01156 D49 1.83571 -0.00007 0.00000 -0.02652 -0.02652 1.80919 D50 -1.77617 0.00024 0.00000 0.00034 0.00041 -1.77576 D51 0.50162 0.00049 0.00000 -0.02562 -0.02567 0.47595 D52 0.02169 -0.00002 0.00000 -0.01269 -0.01266 0.00903 D53 0.44484 0.00038 0.00000 -0.02191 -0.02194 0.42290 D54 0.42725 0.00042 0.00000 -0.04027 -0.04043 0.38682 D55 2.21974 0.00033 0.00000 -0.01203 -0.01217 2.20757 D56 -1.39214 0.00064 0.00000 0.01482 0.01476 -1.37738 D57 0.88565 0.00089 0.00000 -0.01113 -0.01131 0.87433 D58 -0.28555 -0.00049 0.00000 -0.04363 -0.04361 -0.32916 D59 0.13761 -0.00009 0.00000 -0.05286 -0.05289 0.08472 D60 0.12001 -0.00004 0.00000 -0.07122 -0.07137 0.04864 D61 1.91250 -0.00014 0.00000 -0.04298 -0.04311 1.86939 D62 -1.69938 0.00018 0.00000 -0.01612 -0.01619 -1.71556 D63 0.57841 0.00043 0.00000 -0.04207 -0.04226 0.53615 D64 -2.17202 -0.00029 0.00000 -0.00647 -0.00631 -2.17833 D65 -1.74887 0.00011 0.00000 -0.01569 -0.01559 -1.76446 D66 -1.76646 0.00016 0.00000 -0.03405 -0.03407 -1.80054 D67 0.02602 0.00006 0.00000 -0.00581 -0.00581 0.02021 D68 2.69733 0.00038 0.00000 0.02105 0.02111 2.71845 D69 -1.30807 0.00063 0.00000 -0.00491 -0.00496 -1.31303 D70 1.43856 -0.00062 0.00000 -0.03423 -0.03417 1.40439 D71 1.86171 -0.00022 0.00000 -0.04346 -0.04345 1.81826 D72 1.84412 -0.00017 0.00000 -0.06182 -0.06194 1.78218 D73 -2.64658 -0.00027 0.00000 -0.03358 -0.03368 -2.68026 D74 0.02473 0.00005 0.00000 -0.00672 -0.00675 0.01798 D75 2.30252 0.00030 0.00000 -0.03267 -0.03282 2.26969 D76 -0.82638 -0.00095 0.00000 -0.02330 -0.02304 -0.84942 D77 -0.40323 -0.00055 0.00000 -0.03252 -0.03232 -0.43555 D78 -0.42082 -0.00050 0.00000 -0.05088 -0.05080 -0.47162 D79 1.37167 -0.00060 0.00000 -0.02264 -0.02254 1.34912 D80 -2.24021 -0.00028 0.00000 0.00422 0.00438 -2.23582 D81 0.03758 -0.00004 0.00000 -0.02173 -0.02169 0.01589 Item Value Threshold Converged? Maximum Force 0.003105 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.062236 0.001800 NO RMS Displacement 0.013265 0.001200 NO Predicted change in Energy=-3.161944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241924 -0.700712 -0.313050 2 6 0 0.387081 -1.411999 0.506633 3 6 0 0.392492 1.416724 0.496661 4 6 0 1.242312 0.696957 -0.320170 5 1 0 0.276898 2.499193 0.350605 6 1 0 0.273194 -2.496417 0.373554 7 6 0 -1.471477 0.690180 -0.212836 8 1 0 -1.993176 1.228178 0.591878 9 1 0 -1.344929 1.252143 -1.148762 10 6 0 -1.465516 -0.692412 -0.230255 11 1 0 -1.998720 -1.254296 0.550280 12 1 0 -1.317330 -1.229901 -1.177328 13 1 0 0.124519 1.054458 1.500287 14 1 0 0.110627 -1.039629 1.503956 15 1 0 1.812213 -1.228476 -1.093697 16 1 0 1.810069 1.216009 -1.108444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381509 0.000000 3 C 2.420888 2.828746 0.000000 4 C 1.397687 2.421305 1.381112 0.000000 5 H 3.407507 3.915854 1.098378 2.151748 0.000000 6 H 2.152770 1.098473 3.916894 3.408530 4.995665 7 C 3.050765 2.896727 2.122647 2.715918 2.578140 8 H 3.873678 3.555759 2.395000 3.403294 2.612839 9 H 3.347217 3.582994 2.398569 2.772834 2.536446 10 C 2.708718 2.119651 2.903283 3.044792 3.682356 11 H 3.399054 2.391406 3.585403 3.881927 4.393972 12 H 2.752598 2.402894 3.567962 3.316514 4.333854 13 H 2.759965 2.672021 1.100142 2.165949 1.852633 14 H 2.167074 1.099882 2.669787 2.761137 3.725739 15 H 1.101442 2.150753 3.397342 2.151842 4.282373 16 H 2.151571 3.397028 2.150854 1.101426 2.475075 6 7 8 9 10 6 H 0.000000 7 C 3.679964 0.000000 8 H 4.365400 1.099626 0.000000 9 H 4.357462 1.098988 1.857586 0.000000 10 C 2.577234 1.382715 2.154761 2.153948 0.000000 11 H 2.595322 2.154372 2.482829 3.097810 1.099662 12 H 2.557160 2.154233 3.103065 2.482362 1.099000 13 H 3.728317 2.369534 2.310848 3.035757 2.928232 14 H 1.851073 2.905627 3.225031 3.795758 2.369024 15 H 2.475697 3.903816 4.832939 4.015476 3.431676 16 H 4.282571 3.441969 4.166044 3.155463 3.891368 11 12 13 14 15 11 H 0.000000 12 H 1.857288 0.000000 13 H 3.277347 3.803531 0.000000 14 H 2.324849 3.043772 2.094136 0.000000 15 H 4.150487 3.130661 3.845628 3.111087 0.000000 16 H 4.833286 3.970875 3.110090 3.847160 2.444531 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 1.251662 -0.705946 -0.283425 2 6 0 0.375763 -1.413668 0.516885 3 6 0 0.393711 1.415007 0.507890 4 6 0 1.258294 0.691709 -0.290112 5 1 0 0.286099 2.498000 0.359633 6 1 0 0.260135 -2.497552 0.380985 7 6 0 -1.457211 0.696743 -0.242987 8 1 0 -1.994280 1.236845 0.550123 9 1 0 -1.307493 1.258341 -1.175706 10 6 0 -1.456885 -0.685859 -0.260687 11 1 0 -2.009710 -1.245573 0.507663 12 1 0 -1.290075 -1.223794 -1.204403 13 1 0 0.101972 1.053706 1.505218 14 1 0 0.078884 -1.040301 1.507945 15 1 0 1.836820 -1.236031 -1.051393 16 1 0 1.845648 1.208443 -1.065445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767233 3.8562097 2.4532800 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2034261142 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111667208703 A.U. after 13 cycles Convg = 0.6595D-08 -V/T = 1.0052 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 -0.000243785 -0.000399611 0.000092031 2 6 0.000733349 -0.000098955 -0.000154341 3 6 0.000585805 0.000108699 0.000081140 4 6 -0.000078189 0.000088498 -0.000012401 5 1 -0.000097693 0.000345719 0.000073121 6 1 -0.000035368 -0.000291233 -0.000128108 7 6 -0.000274508 -0.000971506 -0.000321735 8 1 -0.000239760 0.000135536 0.000195584 9 1 0.000202234 0.000279754 -0.000323617 10 6 -0.000451478 0.001036944 0.000034583 11 1 0.000144097 -0.000264088 0.000432266 12 1 -0.000129478 -0.000184073 -0.000423982 13 1 -0.000284605 -0.000045073 0.000352598 14 1 -0.000215675 0.000229525 0.000522338 15 1 0.000190662 -0.000113699 -0.000206522 16 1 0.000194393 0.000143564 -0.000212956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036944 RMS 0.000336507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000435612 RMS 0.000103169 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02872 0.00116 0.00446 0.00456 0.00607 Eigenvalues --- 0.00747 0.00843 0.00998 0.01104 0.01350 Eigenvalues --- 0.01372 0.01386 0.01498 0.01618 0.01956 Eigenvalues --- 0.02273 0.02401 0.02628 0.02974 0.03750 Eigenvalues --- 0.04153 0.04660 0.04771 0.05157 0.06899 Eigenvalues --- 0.06996 0.08294 0.09880 0.27713 0.28050 Eigenvalues --- 0.31223 0.31491 0.32093 0.32891 0.33627 Eigenvalues --- 0.34064 0.39370 0.40260 0.41604 0.50984 Eigenvalues --- 0.51299 0.71428 Eigenvectors required to have negative eigenvalues: R6 R12 R19 R18 R3 1 0.34133 0.33786 0.22926 0.22710 0.18695 R16 R7 R13 D34 D4 1 0.17879 0.17785 0.17021 -0.16757 0.16650 RFO step: Lambda0=6.933757962D-06 Lambda=-2.06234640D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00445989 RMS(Int)= 0.00002750 Iteration 2 RMS(Cart)= 0.00002004 RMS(Int)= 0.00001204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 -0.00006 0.00000 0.00106 0.00108 2.61175 R2 2.64124 0.00038 0.00000 -0.00067 -0.00067 2.64058 R3 5.11873 0.00002 0.00000 -0.00557 -0.00558 5.11316 R4 2.08142 0.00030 0.00000 0.00085 0.00085 2.08228 R5 2.07581 0.00016 0.00000 0.00083 0.00085 2.07666 R6 4.00556 0.00012 0.00000 -0.00621 -0.00623 3.99933 R7 4.51910 0.00007 0.00000 -0.01356 -0.01356 4.50554 R8 4.54081 0.00016 0.00000 0.00427 0.00427 4.54508 R9 2.07848 0.00044 0.00000 0.00188 0.00189 2.08037 R10 2.60992 0.00021 0.00000 0.00143 0.00144 2.61137 R11 2.07563 0.00020 0.00000 0.00092 0.00093 2.07657 R12 4.01122 0.00009 0.00000 -0.00792 -0.00793 4.00329 R13 4.52589 0.00014 0.00000 -0.00925 -0.00925 4.51664 R14 4.53264 0.00012 0.00000 0.00408 0.00408 4.53672 R15 2.07897 0.00027 0.00000 0.00142 0.00143 2.08040 R16 5.13234 0.00009 0.00000 -0.01000 -0.01002 5.12232 R17 2.08139 0.00032 0.00000 0.00087 0.00087 2.08227 R18 4.87198 0.00018 0.00000 -0.00614 -0.00614 4.86584 R19 4.87027 0.00017 0.00000 -0.00873 -0.00874 4.86152 R20 2.07799 0.00023 0.00000 0.00114 0.00114 2.07913 R21 2.07679 0.00035 0.00000 0.00129 0.00130 2.07808 R22 2.61295 -0.00030 0.00000 0.00063 0.00062 2.61358 R23 4.47777 0.00006 0.00000 -0.00062 -0.00062 4.47715 R24 2.07806 0.00029 0.00000 0.00119 0.00120 2.07926 R25 2.07681 0.00034 0.00000 0.00128 0.00130 2.07810 R26 4.47681 0.00013 0.00000 0.00357 0.00358 4.48039 A1 2.11537 -0.00005 0.00000 -0.00045 -0.00046 2.11490 A2 2.08771 0.00002 0.00000 0.00035 0.00037 2.08808 A3 1.56817 -0.00008 0.00000 0.00041 0.00040 1.56857 A4 2.06621 0.00003 0.00000 0.00040 0.00040 2.06661 A5 2.14201 0.00004 0.00000 0.00124 0.00124 2.14325 A6 2.09503 0.00000 0.00000 -0.00081 -0.00080 2.09423 A7 2.20707 0.00005 0.00000 0.00097 0.00093 2.20800 A8 1.55488 -0.00006 0.00000 0.00404 0.00404 1.55892 A9 2.11673 0.00002 0.00000 -0.00032 -0.00031 2.11643 A10 1.53467 -0.00007 0.00000 0.00157 0.00159 1.53625 A11 1.48707 -0.00005 0.00000 -0.00622 -0.00621 1.48086 A12 2.00206 0.00003 0.00000 0.00047 0.00046 2.00251 A13 0.79559 0.00010 0.00000 0.00116 0.00116 0.79676 A14 1.27695 -0.00010 0.00000 -0.00080 -0.00079 1.27616 A15 2.01697 -0.00002 0.00000 0.00317 0.00314 2.02011 A16 2.09406 0.00008 0.00000 0.00021 0.00020 2.09427 A17 2.20856 -0.00002 0.00000 -0.00006 -0.00009 2.20848 A18 1.57502 -0.00007 0.00000 -0.00529 -0.00528 1.56974 A19 2.11509 0.00006 0.00000 0.00086 0.00087 2.11596 A20 1.54884 -0.00006 0.00000 -0.00385 -0.00385 1.54499 A21 1.47080 -0.00005 0.00000 0.00316 0.00317 1.47397 A22 2.00446 -0.00008 0.00000 -0.00154 -0.00155 2.00291 A23 0.79587 0.00009 0.00000 0.00074 0.00073 0.79660 A24 1.26104 -0.00011 0.00000 0.00503 0.00504 1.26608 A25 2.01173 -0.00001 0.00000 0.00371 0.00369 2.01542 A26 2.11526 -0.00002 0.00000 -0.00043 -0.00044 2.11483 A27 1.56782 -0.00005 0.00000 -0.00008 -0.00009 1.56773 A28 2.06580 0.00002 0.00000 0.00070 0.00070 2.06651 A29 2.08847 0.00000 0.00000 -0.00009 -0.00009 2.08838 A30 2.14663 0.00003 0.00000 0.00014 0.00014 2.14677 A31 1.92056 0.00005 0.00000 -0.00091 -0.00094 1.91962 A32 0.83560 0.00007 0.00000 0.00198 0.00199 0.83759 A33 2.09643 0.00001 0.00000 0.00078 0.00077 2.09721 A34 1.42024 -0.00006 0.00000 0.00060 0.00061 1.42084 A35 1.56849 0.00002 0.00000 0.00186 0.00186 1.57034 A36 0.86999 0.00010 0.00000 0.00212 0.00213 0.87213 A37 1.38829 -0.00006 0.00000 -0.00498 -0.00497 1.38332 A38 1.31732 -0.00007 0.00000 0.00759 0.00760 1.32492 A39 2.34821 0.00009 0.00000 0.00041 0.00036 2.34857 A40 0.76318 0.00005 0.00000 0.00076 0.00077 0.76394 A41 2.01272 -0.00003 0.00000 -0.00086 -0.00087 2.01185 A42 2.09495 0.00000 0.00000 -0.00056 -0.00055 2.09439 A43 1.28206 -0.00007 0.00000 0.00130 0.00131 1.28336 A44 2.09448 0.00004 0.00000 0.00001 0.00001 2.09449 A45 2.04827 -0.00002 0.00000 0.00696 0.00696 2.05523 A46 1.73141 0.00004 0.00000 -0.00487 -0.00488 1.72653 A47 0.83752 0.00000 0.00000 0.00139 0.00141 0.83893 A48 1.57855 0.00011 0.00000 -0.00204 -0.00205 1.57651 A49 2.09993 -0.00010 0.00000 -0.00422 -0.00423 2.09569 A50 1.40746 -0.00006 0.00000 0.00903 0.00905 1.41651 A51 0.87229 0.00007 0.00000 0.00098 0.00098 0.87328 A52 1.91648 0.00009 0.00000 0.00186 0.00184 1.91832 A53 2.34601 0.00011 0.00000 0.00272 0.00268 2.34870 A54 1.37267 -0.00011 0.00000 -0.00064 -0.00062 1.37205 A55 1.33727 -0.00006 0.00000 -0.00013 -0.00012 1.33715 A56 0.76274 0.00010 0.00000 0.00137 0.00137 0.76411 A57 2.09426 0.00002 0.00000 0.00026 0.00025 2.09451 A58 2.09493 0.00002 0.00000 -0.00062 -0.00061 2.09432 A59 1.71146 0.00002 0.00000 0.00521 0.00519 1.71665 A60 2.01214 -0.00002 0.00000 -0.00066 -0.00066 2.01148 A61 1.29544 -0.00011 0.00000 -0.00825 -0.00823 1.28721 A62 2.05946 0.00004 0.00000 0.00401 0.00398 2.06345 D1 2.95257 -0.00008 0.00000 -0.00244 -0.00245 2.95012 D2 0.99708 -0.00002 0.00000 -0.00493 -0.00495 0.99214 D3 1.48779 0.00001 0.00000 0.00234 0.00232 1.49011 D4 -0.60119 0.00007 0.00000 -0.00419 -0.00420 -0.60539 D5 -0.00777 -0.00009 0.00000 -0.00444 -0.00444 -0.01222 D6 -1.96326 -0.00003 0.00000 -0.00693 -0.00694 -1.97020 D7 -1.47255 0.00000 0.00000 0.00034 0.00033 -1.47223 D8 2.72165 0.00007 0.00000 -0.00619 -0.00619 2.71546 D9 0.00542 -0.00001 0.00000 -0.00370 -0.00370 0.00172 D10 -0.72278 0.00000 0.00000 -0.00442 -0.00442 -0.72721 D11 -2.95877 -0.00001 0.00000 -0.00483 -0.00483 -2.96359 D12 0.73714 -0.00001 0.00000 -0.00367 -0.00367 0.73346 D13 0.00893 0.00000 0.00000 -0.00439 -0.00439 0.00454 D14 -2.22705 -0.00001 0.00000 -0.00480 -0.00480 -2.23185 D15 2.96794 0.00000 0.00000 -0.00173 -0.00174 2.96620 D16 2.23973 0.00000 0.00000 -0.00245 -0.00246 2.23727 D17 0.00375 0.00000 0.00000 -0.00286 -0.00286 0.00089 D18 -2.79663 -0.00002 0.00000 -0.00057 -0.00055 -2.79719 D19 -0.01754 0.00000 0.00000 0.00867 0.00865 -0.00889 D20 -2.21153 -0.00006 0.00000 0.01164 0.01162 -2.19991 D21 2.08374 0.00000 0.00000 0.00763 0.00762 2.09136 D22 -1.76583 0.00008 0.00000 0.00023 0.00023 -1.76560 D23 1.31723 -0.00001 0.00000 -0.00193 -0.00191 1.31532 D24 -2.18686 0.00001 0.00000 0.00731 0.00730 -2.17957 D25 1.90234 -0.00005 0.00000 0.01028 0.01027 1.91260 D26 -0.08558 0.00001 0.00000 0.00627 0.00627 -0.07931 D27 2.34803 0.00009 0.00000 -0.00113 -0.00112 2.34691 D28 -2.94953 0.00007 0.00000 0.00004 0.00006 -2.94947 D29 0.01239 0.00008 0.00000 0.00127 0.00127 0.01366 D30 -0.97160 0.00004 0.00000 -0.00582 -0.00582 -0.97742 D31 1.99032 0.00005 0.00000 -0.00460 -0.00461 1.98571 D32 -1.49179 -0.00003 0.00000 0.00062 0.00065 -1.49115 D33 1.47013 -0.00003 0.00000 0.00185 0.00186 1.47199 D34 0.60427 -0.00008 0.00000 0.00175 0.00176 0.60603 D35 -2.71700 -0.00007 0.00000 0.00298 0.00298 -2.71402 D36 2.79962 -0.00001 0.00000 -0.00077 -0.00077 2.79885 D37 2.16865 0.00002 0.00000 0.00958 0.00958 2.17823 D38 -2.11901 -0.00005 0.00000 0.00900 0.00899 -2.11002 D39 -0.01750 0.00000 0.00000 0.00863 0.00862 -0.00888 D40 1.76609 0.00001 0.00000 0.00019 0.00020 1.76628 D41 -1.31302 -0.00001 0.00000 0.00011 0.00011 -1.31290 D42 -1.94398 0.00002 0.00000 0.01046 0.01046 -1.93353 D43 0.05155 -0.00005 0.00000 0.00988 0.00987 0.06142 D44 2.15306 0.00000 0.00000 0.00951 0.00950 2.16256 D45 -2.34654 0.00001 0.00000 0.00107 0.00108 -2.34547 D46 -0.38936 -0.00003 0.00000 -0.00926 -0.00925 -0.39861 D47 0.02452 -0.00002 0.00000 -0.01133 -0.01132 0.01319 D48 -0.01156 -0.00001 0.00000 -0.01737 -0.01737 -0.02893 D49 1.80919 -0.00007 0.00000 -0.01582 -0.01582 1.79336 D50 -1.77576 -0.00002 0.00000 -0.01860 -0.01860 -1.79436 D51 0.47595 0.00005 0.00000 -0.00921 -0.00922 0.46673 D52 0.00903 0.00000 0.00000 -0.00444 -0.00444 0.00459 D53 0.42290 0.00001 0.00000 -0.00651 -0.00651 0.41639 D54 0.38682 0.00003 0.00000 -0.01255 -0.01256 0.37426 D55 2.20757 -0.00003 0.00000 -0.01100 -0.01101 2.19656 D56 -1.37738 0.00001 0.00000 -0.01378 -0.01379 -1.39117 D57 0.87433 0.00009 0.00000 -0.00439 -0.00441 0.86992 D58 -0.32916 -0.00006 0.00000 -0.01505 -0.01504 -0.34420 D59 0.08472 -0.00005 0.00000 -0.01711 -0.01711 0.06761 D60 0.04864 -0.00003 0.00000 -0.02315 -0.02316 0.02548 D61 1.86939 -0.00010 0.00000 -0.02160 -0.02161 1.84778 D62 -1.71556 -0.00005 0.00000 -0.02439 -0.02439 -1.73995 D63 0.53615 0.00003 0.00000 -0.01500 -0.01501 0.52114 D64 -2.17833 -0.00003 0.00000 -0.00649 -0.00648 -2.18481 D65 -1.76446 -0.00002 0.00000 -0.00856 -0.00855 -1.77301 D66 -1.80054 -0.00001 0.00000 -0.01460 -0.01460 -1.81514 D67 0.02021 -0.00007 0.00000 -0.01305 -0.01305 0.00716 D68 2.71845 -0.00002 0.00000 -0.01583 -0.01583 2.70262 D69 -1.31303 0.00005 0.00000 -0.00644 -0.00645 -1.31947 D70 1.40439 -0.00006 0.00000 -0.00266 -0.00265 1.40174 D71 1.81826 -0.00006 0.00000 -0.00472 -0.00472 1.81354 D72 1.78218 -0.00004 0.00000 -0.01076 -0.01077 1.77141 D73 -2.68026 -0.00010 0.00000 -0.00921 -0.00922 -2.68948 D74 0.01798 -0.00005 0.00000 -0.01200 -0.01200 0.00598 D75 2.26969 0.00002 0.00000 -0.00261 -0.00262 2.26707 D76 -0.84942 -0.00010 0.00000 -0.00772 -0.00770 -0.85711 D77 -0.43555 -0.00009 0.00000 -0.00978 -0.00977 -0.44531 D78 -0.47162 -0.00007 0.00000 -0.01582 -0.01582 -0.48744 D79 1.34912 -0.00013 0.00000 -0.01427 -0.01427 1.33486 D80 -2.23582 -0.00009 0.00000 -0.01706 -0.01704 -2.25287 D81 0.01589 -0.00001 0.00000 -0.00766 -0.00766 0.00822 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.022015 0.001800 NO RMS Displacement 0.004462 0.001200 NO Predicted change in Energy=-6.937619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240629 -0.699647 -0.315211 2 6 0 0.386754 -1.412645 0.504958 3 6 0 0.389558 1.415362 0.499286 4 6 0 1.241277 0.697682 -0.318696 5 1 0 0.273817 2.498719 0.356250 6 1 0 0.270791 -2.496743 0.367426 7 6 0 -1.467457 0.690872 -0.217955 8 1 0 -1.992252 1.234363 0.581867 9 1 0 -1.339413 1.247281 -1.157793 10 6 0 -1.463687 -0.692139 -0.226958 11 1 0 -1.991168 -1.248981 0.561930 12 1 0 -1.326989 -1.235394 -1.173263 13 1 0 0.120563 1.051480 1.502884 14 1 0 0.115595 -1.043707 1.506109 15 1 0 1.810847 -1.226086 -1.097439 16 1 0 1.811315 1.219581 -1.104084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382080 0.000000 3 C 2.420948 2.828014 0.000000 4 C 1.397334 2.421177 1.381876 0.000000 5 H 3.408098 3.915819 1.098871 2.152966 0.000000 6 H 2.153168 1.098923 3.916128 3.408366 4.995476 7 C 3.045773 2.895771 2.118449 2.710615 2.574890 8 H 3.872552 3.559808 2.390104 3.399227 2.604720 9 H 3.340223 3.580448 2.400729 2.768773 2.541837 10 C 2.705766 2.116356 2.898880 3.042507 3.679759 11 H 3.393473 2.384228 3.573584 3.874752 4.383802 12 H 2.759699 2.405153 3.573578 3.326118 4.341151 13 H 2.761605 2.671821 1.100899 2.167792 1.852770 14 H 2.168245 1.100884 2.671286 2.762157 3.727733 15 H 1.101893 2.151865 3.398064 2.152147 4.283672 16 H 2.152078 3.398088 2.151864 1.101888 2.476423 6 7 8 9 10 6 H 0.000000 7 C 3.677645 0.000000 8 H 4.369039 1.100230 0.000000 9 H 4.351640 1.099674 1.858167 0.000000 10 C 2.572607 1.383045 2.155223 2.154820 0.000000 11 H 2.590599 2.155348 2.483424 3.100574 1.100297 12 H 2.552964 2.154727 3.102057 2.482755 1.099685 13 H 3.728501 2.369205 2.312078 3.041229 2.922740 14 H 1.852566 2.913283 3.238339 3.802901 2.370918 15 H 2.476322 3.898141 4.830884 4.005662 3.430075 16 H 4.283645 3.437311 4.160501 3.151307 3.892256 11 12 13 14 15 11 H 0.000000 12 H 1.858014 0.000000 13 H 3.261430 3.806175 0.000000 14 H 2.317771 3.049070 2.095195 0.000000 15 H 4.148415 3.138766 3.847863 3.112171 0.000000 16 H 4.829935 3.985051 3.111781 3.848512 2.445676 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 1.251468 -0.702960 -0.285639 2 6 0 0.377826 -1.413742 0.515414 3 6 0 0.388501 1.414248 0.510420 4 6 0 1.256020 0.694363 -0.288804 5 1 0 0.278900 2.497941 0.365112 6 1 0 0.261944 -2.497496 0.375131 7 6 0 -1.454282 0.694969 -0.247611 8 1 0 -1.995035 1.239771 0.540604 9 1 0 -1.304092 1.251173 -1.184288 10 6 0 -1.454104 -0.688046 -0.256830 11 1 0 -2.000317 -1.243563 0.520155 12 1 0 -1.298133 -1.231525 -1.200022 13 1 0 0.096522 1.050947 1.507786 14 1 0 0.085744 -1.044219 1.510445 15 1 0 1.837293 -1.230838 -1.055262 16 1 0 1.844606 1.214819 -1.061363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3754523 3.8645737 2.4574320 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2243804358 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111657777473 A.U. after 11 cycles Convg = 0.9715D-08 -V/T = 1.0052 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 0.000361202 0.000363196 -0.000139048 2 6 -0.000553741 0.000009723 -0.000185877 3 6 -0.000661783 0.000008353 0.000055274 4 6 0.000384693 -0.000455759 -0.000183381 5 1 0.000056004 0.000033995 0.000061137 6 1 0.000105688 -0.000028714 0.000046948 7 6 0.000401059 0.000583880 0.000130073 8 1 -0.000170884 -0.000054051 -0.000070866 9 1 -0.000014284 -0.000027931 -0.000008153 10 6 0.000260654 -0.000582628 0.000416225 11 1 -0.000193406 0.000067479 -0.000037420 12 1 -0.000018144 0.000030762 0.000004126 13 1 0.000054016 0.000043978 -0.000060244 14 1 0.000035401 -0.000000758 -0.000082881 15 1 -0.000019406 0.000023596 0.000030978 16 1 -0.000027068 -0.000015122 0.000023108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661783 RMS 0.000236193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000356220 RMS 0.000058108 Search for a saddle point. Step number 5 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03127 0.00054 0.00446 0.00499 0.00604 Eigenvalues --- 0.00748 0.00851 0.01001 0.01105 0.01350 Eigenvalues --- 0.01379 0.01387 0.01521 0.01619 0.01957 Eigenvalues --- 0.02273 0.02477 0.02628 0.02988 0.03748 Eigenvalues --- 0.04156 0.04666 0.04771 0.05157 0.06899 Eigenvalues --- 0.07000 0.08293 0.09879 0.27708 0.28055 Eigenvalues --- 0.31237 0.31493 0.32094 0.32897 0.33634 Eigenvalues --- 0.34064 0.39369 0.40260 0.41598 0.50984 Eigenvalues --- 0.51307 0.71427 Eigenvectors required to have negative eigenvalues: R6 R12 R19 R18 R16 1 0.34137 0.34076 0.23234 0.23029 0.18482 R3 R7 R13 D4 D34 1 0.18287 0.18039 0.18024 0.16691 -0.16571 RFO step: Lambda0=4.587794623D-06 Lambda=-1.54877268D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00647083 RMS(Int)= 0.00005802 Iteration 2 RMS(Cart)= 0.00004017 RMS(Int)= 0.00003078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61175 0.00020 0.00000 -0.00056 -0.00051 2.61124 R2 2.64058 -0.00024 0.00000 0.00059 0.00061 2.64119 R3 5.11316 0.00010 0.00000 0.01617 0.01612 5.12928 R4 2.08228 -0.00004 0.00000 -0.00012 -0.00012 2.08215 R5 2.07666 0.00002 0.00000 -0.00007 -0.00005 2.07661 R6 3.99933 -0.00012 0.00000 0.00776 0.00774 4.00707 R7 4.50554 0.00001 0.00000 0.02162 0.02163 4.52716 R8 4.54508 -0.00007 0.00000 -0.01268 -0.01268 4.53240 R9 2.08037 -0.00003 0.00000 -0.00040 -0.00034 2.08002 R10 2.61137 0.00032 0.00000 -0.00005 0.00000 2.61137 R11 2.07657 0.00004 0.00000 0.00005 0.00008 2.07665 R12 4.00329 -0.00013 0.00000 0.00166 0.00162 4.00491 R13 4.51664 -0.00004 0.00000 0.00456 0.00458 4.52122 R14 4.53672 -0.00005 0.00000 -0.00100 -0.00100 4.53572 R15 2.08040 -0.00006 0.00000 -0.00016 -0.00013 2.08027 R16 5.12232 0.00010 0.00000 0.00148 0.00145 5.12377 R17 2.08227 -0.00004 0.00000 -0.00011 -0.00011 2.08216 R18 4.86584 -0.00003 0.00000 0.00234 0.00233 4.86816 R19 4.86152 -0.00002 0.00000 0.01099 0.01099 4.87251 R20 2.07913 0.00002 0.00000 -0.00001 0.00001 2.07914 R21 2.07808 0.00000 0.00000 0.00002 0.00005 2.07814 R22 2.61358 0.00036 0.00000 -0.00059 -0.00061 2.61297 R23 4.47715 -0.00006 0.00000 -0.00145 -0.00147 4.47568 R24 2.07926 0.00002 0.00000 -0.00018 -0.00016 2.07910 R25 2.07810 0.00001 0.00000 0.00005 0.00009 2.07819 R26 4.48039 -0.00009 0.00000 -0.00888 -0.00891 4.47148 A1 2.11490 0.00001 0.00000 0.00018 0.00016 2.11506 A2 2.08808 0.00001 0.00000 0.00029 0.00030 2.08838 A3 1.56857 0.00005 0.00000 -0.00105 -0.00108 1.56749 A4 2.06661 -0.00003 0.00000 -0.00029 -0.00028 2.06633 A5 2.14325 0.00002 0.00000 0.00531 0.00532 2.14856 A6 2.09423 0.00000 0.00000 0.00071 0.00067 2.09490 A7 2.20800 0.00004 0.00000 0.00153 0.00144 2.20945 A8 1.55892 0.00004 0.00000 0.00998 0.01001 1.56893 A9 2.11643 -0.00004 0.00000 -0.00025 -0.00022 2.11621 A10 1.53625 0.00004 0.00000 0.00829 0.00828 1.54454 A11 1.48086 0.00005 0.00000 -0.00281 -0.00281 1.47805 A12 2.00251 0.00000 0.00000 -0.00022 -0.00022 2.00229 A13 0.79676 0.00002 0.00000 -0.00058 -0.00060 0.79616 A14 1.27616 0.00002 0.00000 -0.01174 -0.01171 1.26445 A15 2.02011 0.00003 0.00000 -0.00817 -0.00823 2.01187 A16 2.09427 -0.00001 0.00000 0.00047 0.00046 2.09473 A17 2.20848 0.00002 0.00000 0.00051 0.00043 2.20890 A18 1.56974 0.00001 0.00000 -0.00674 -0.00673 1.56301 A19 2.11596 -0.00003 0.00000 0.00036 0.00039 2.11635 A20 1.54499 0.00004 0.00000 -0.00579 -0.00576 1.53923 A21 1.47397 0.00003 0.00000 0.00621 0.00623 1.48020 A22 2.00291 0.00000 0.00000 -0.00046 -0.00048 2.00243 A23 0.79660 0.00002 0.00000 -0.00025 -0.00025 0.79635 A24 1.26608 0.00004 0.00000 0.00472 0.00474 1.27082 A25 2.01542 0.00005 0.00000 0.00035 0.00030 2.01572 A26 2.11483 0.00003 0.00000 0.00036 0.00033 2.11516 A27 1.56773 0.00007 0.00000 0.00090 0.00087 1.56860 A28 2.06651 -0.00004 0.00000 -0.00020 -0.00020 2.06630 A29 2.08838 0.00001 0.00000 -0.00015 -0.00013 2.08825 A30 2.14677 0.00001 0.00000 -0.00105 -0.00105 2.14572 A31 1.91962 -0.00002 0.00000 -0.00103 -0.00109 1.91853 A32 0.83759 0.00006 0.00000 -0.00021 -0.00019 0.83739 A33 2.09721 0.00009 0.00000 0.00252 0.00249 2.09969 A34 1.42084 0.00003 0.00000 -0.00871 -0.00868 1.41216 A35 1.57034 -0.00007 0.00000 0.00477 0.00475 1.57509 A36 0.87213 0.00004 0.00000 -0.00004 -0.00001 0.87212 A37 1.38332 0.00004 0.00000 -0.00446 -0.00441 1.37891 A38 1.32492 0.00003 0.00000 0.00445 0.00448 1.32941 A39 2.34857 -0.00001 0.00000 -0.00047 -0.00059 2.34798 A40 0.76394 0.00000 0.00000 -0.00030 -0.00029 0.76365 A41 2.01185 0.00001 0.00000 0.00025 0.00024 2.01209 A42 2.09439 -0.00002 0.00000 -0.00019 -0.00020 2.09419 A43 1.28336 0.00004 0.00000 0.00735 0.00738 1.29075 A44 2.09449 -0.00002 0.00000 0.00029 0.00032 2.09481 A45 2.05523 0.00003 0.00000 0.00057 0.00053 2.05576 A46 1.72653 -0.00001 0.00000 -0.00725 -0.00729 1.71924 A47 0.83893 0.00004 0.00000 -0.00243 -0.00242 0.83651 A48 1.57651 -0.00005 0.00000 -0.00450 -0.00451 1.57200 A49 2.09569 0.00009 0.00000 0.00477 0.00474 2.10043 A50 1.41651 0.00001 0.00000 -0.00169 -0.00166 1.41484 A51 0.87328 0.00002 0.00000 -0.00172 -0.00169 0.87159 A52 1.91832 -0.00002 0.00000 0.00091 0.00084 1.91916 A53 2.34870 -0.00002 0.00000 -0.00097 -0.00110 2.34760 A54 1.37205 0.00006 0.00000 0.01257 0.01258 1.38463 A55 1.33715 0.00002 0.00000 -0.01323 -0.01321 1.32395 A56 0.76411 0.00001 0.00000 -0.00076 -0.00076 0.76335 A57 2.09451 -0.00002 0.00000 -0.00050 -0.00049 2.09402 A58 2.09432 -0.00002 0.00000 0.00054 0.00053 2.09485 A59 1.71665 -0.00002 0.00000 0.00746 0.00744 1.72409 A60 2.01148 0.00002 0.00000 0.00076 0.00076 2.01224 A61 1.28721 0.00005 0.00000 0.00151 0.00155 1.28876 A62 2.06345 0.00003 0.00000 -0.01121 -0.01123 2.05222 D1 2.95012 0.00008 0.00000 0.00145 0.00141 2.95153 D2 0.99214 -0.00003 0.00000 -0.01354 -0.01353 0.97860 D3 1.49011 0.00000 0.00000 -0.00105 -0.00112 1.48899 D4 -0.60539 -0.00005 0.00000 0.00205 0.00202 -0.60336 D5 -0.01222 0.00009 0.00000 0.00027 0.00026 -0.01196 D6 -1.97020 -0.00001 0.00000 -0.01472 -0.01468 -1.98488 D7 -1.47223 0.00002 0.00000 -0.00223 -0.00227 -1.47450 D8 2.71546 -0.00003 0.00000 0.00087 0.00087 2.71634 D9 0.00172 0.00001 0.00000 -0.00149 -0.00148 0.00024 D10 -0.72721 0.00006 0.00000 -0.00226 -0.00224 -0.72944 D11 -2.96359 0.00002 0.00000 -0.00151 -0.00148 -2.96507 D12 0.73346 -0.00005 0.00000 -0.00586 -0.00587 0.72760 D13 0.00454 0.00000 0.00000 -0.00663 -0.00663 -0.00209 D14 -2.23185 -0.00004 0.00000 -0.00588 -0.00587 -2.23772 D15 2.96620 -0.00001 0.00000 -0.00026 -0.00028 2.96592 D16 2.23727 0.00004 0.00000 -0.00104 -0.00104 2.23623 D17 0.00089 0.00001 0.00000 -0.00029 -0.00028 0.00060 D18 -2.79719 0.00001 0.00000 -0.00181 -0.00184 -2.79903 D19 -0.00889 0.00000 0.00000 0.01299 0.01299 0.00409 D20 -2.19991 0.00003 0.00000 0.01482 0.01483 -2.18508 D21 2.09136 -0.00001 0.00000 0.01447 0.01448 2.10584 D22 -1.76560 -0.00001 0.00000 -0.00089 -0.00093 -1.76653 D23 1.31532 0.00000 0.00000 -0.00296 -0.00297 1.31235 D24 -2.17957 -0.00001 0.00000 0.01185 0.01185 -2.16772 D25 1.91260 0.00002 0.00000 0.01368 0.01370 1.92630 D26 -0.07931 -0.00002 0.00000 0.01333 0.01334 -0.06597 D27 2.34691 -0.00002 0.00000 -0.00204 -0.00206 2.34485 D28 -2.94947 -0.00006 0.00000 -0.00207 -0.00203 -2.95150 D29 0.01366 -0.00007 0.00000 -0.00205 -0.00204 0.01163 D30 -0.97742 0.00002 0.00000 -0.01013 -0.01012 -0.98754 D31 1.98571 0.00000 0.00000 -0.01011 -0.01012 1.97559 D32 -1.49115 -0.00001 0.00000 0.00116 0.00123 -1.48992 D33 1.47199 -0.00003 0.00000 0.00118 0.00122 1.47321 D34 0.60603 0.00005 0.00000 -0.00300 -0.00298 0.60305 D35 -2.71402 0.00004 0.00000 -0.00298 -0.00298 -2.71701 D36 2.79885 -0.00001 0.00000 -0.00101 -0.00101 2.79784 D37 2.17823 -0.00003 0.00000 0.01713 0.01717 2.19539 D38 -2.11002 0.00001 0.00000 0.01271 0.01273 -2.09729 D39 -0.00888 0.00000 0.00000 0.01294 0.01298 0.00410 D40 1.76628 0.00004 0.00000 -0.00070 -0.00068 1.76560 D41 -1.31290 0.00000 0.00000 -0.00103 -0.00104 -1.31395 D42 -1.93353 -0.00002 0.00000 0.01712 0.01713 -1.91640 D43 0.06142 0.00002 0.00000 0.01269 0.01269 0.07411 D44 2.16256 0.00001 0.00000 0.01292 0.01294 2.17550 D45 -2.34547 0.00004 0.00000 -0.00072 -0.00072 -2.34619 D46 -0.39861 -0.00004 0.00000 -0.01176 -0.01173 -0.41034 D47 0.01319 -0.00002 0.00000 -0.01976 -0.01976 -0.00657 D48 -0.02893 -0.00002 0.00000 -0.02853 -0.02851 -0.05744 D49 1.79336 0.00003 0.00000 -0.00932 -0.00933 1.78403 D50 -1.79436 -0.00003 0.00000 -0.00712 -0.00711 -1.80147 D51 0.46673 -0.00002 0.00000 -0.01522 -0.01526 0.45147 D52 0.00459 0.00000 0.00000 -0.00670 -0.00669 -0.00211 D53 0.41639 0.00001 0.00000 -0.01470 -0.01473 0.40166 D54 0.37426 0.00001 0.00000 -0.02347 -0.02347 0.35079 D55 2.19656 0.00006 0.00000 -0.00426 -0.00429 2.19227 D56 -1.39117 0.00001 0.00000 -0.00206 -0.00207 -1.39324 D57 0.86992 0.00001 0.00000 -0.01016 -0.01022 0.85970 D58 -0.34420 -0.00003 0.00000 -0.02109 -0.02107 -0.36527 D59 0.06761 -0.00002 0.00000 -0.02909 -0.02910 0.03851 D60 0.02548 -0.00001 0.00000 -0.03786 -0.03785 -0.01237 D61 1.84778 0.00003 0.00000 -0.01865 -0.01867 1.82911 D62 -1.73995 -0.00002 0.00000 -0.01645 -0.01645 -1.75639 D63 0.52114 -0.00002 0.00000 -0.02456 -0.02460 0.49654 D64 -2.18481 -0.00006 0.00000 -0.01308 -0.01304 -2.19785 D65 -1.77301 -0.00005 0.00000 -0.02109 -0.02107 -1.79408 D66 -1.81514 -0.00005 0.00000 -0.02985 -0.02982 -1.84495 D67 0.00716 0.00000 0.00000 -0.01064 -0.01064 -0.00348 D68 2.70262 -0.00005 0.00000 -0.00844 -0.00842 2.69420 D69 -1.31947 -0.00005 0.00000 -0.01655 -0.01657 -1.33604 D70 1.40174 -0.00001 0.00000 -0.01402 -0.01401 1.38773 D71 1.81354 0.00000 0.00000 -0.02203 -0.02204 1.79150 D72 1.77141 0.00000 0.00000 -0.03079 -0.03078 1.74063 D73 -2.68948 0.00005 0.00000 -0.01159 -0.01160 -2.70108 D74 0.00598 0.00000 0.00000 -0.00938 -0.00938 -0.00340 D75 2.26707 0.00000 0.00000 -0.01749 -0.01753 2.24954 D76 -0.85711 -0.00003 0.00000 -0.00863 -0.00858 -0.86569 D77 -0.44531 -0.00002 0.00000 -0.01663 -0.01661 -0.46192 D78 -0.48744 -0.00001 0.00000 -0.02540 -0.02535 -0.51279 D79 1.33486 0.00003 0.00000 -0.00619 -0.00617 1.32869 D80 -2.25287 -0.00002 0.00000 -0.00399 -0.00395 -2.25682 D81 0.00822 -0.00002 0.00000 -0.01210 -0.01210 -0.00388 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.028713 0.001800 NO RMS Displacement 0.006470 0.001200 NO Predicted change in Energy=-5.587849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243143 -0.698179 -0.318360 2 6 0 0.390229 -1.415100 0.498929 3 6 0 0.388524 1.413680 0.502088 4 6 0 1.242200 0.699477 -0.316896 5 1 0 0.273150 2.497772 0.364071 6 1 0 0.276173 -2.499047 0.358845 7 6 0 -1.467529 0.691588 -0.222556 8 1 0 -1.997128 1.244654 0.567478 9 1 0 -1.328150 1.238714 -1.166257 10 6 0 -1.469297 -0.691127 -0.218243 11 1 0 -1.997588 -1.237722 0.577124 12 1 0 -1.334528 -1.244539 -1.158978 13 1 0 0.115829 1.045241 1.502948 14 1 0 0.117175 -1.049105 1.500444 15 1 0 1.815047 -1.220889 -1.101764 16 1 0 1.812932 1.224578 -1.099559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381810 0.000000 3 C 2.421457 2.828783 0.000000 4 C 1.397657 2.421335 1.381877 0.000000 5 H 3.408915 3.916946 1.098916 2.153286 0.000000 6 H 2.153315 1.098896 3.916960 3.408869 4.996823 7 C 3.047683 2.899989 2.119306 2.711382 2.576120 8 H 3.880550 3.574698 2.392526 3.401850 2.601123 9 H 3.328969 3.573290 2.400200 2.760234 2.547802 10 C 2.714296 2.120450 2.898377 3.048889 3.680257 11 H 3.405192 2.395672 3.567786 3.879206 4.376706 12 H 2.765779 2.398444 3.576895 3.335839 4.348471 13 H 2.761795 2.671447 1.100832 2.167971 1.852468 14 H 2.167718 1.100702 2.671265 2.761511 3.727735 15 H 1.101827 2.151754 3.398274 2.152203 4.284223 16 H 2.152190 3.398109 2.151737 1.101829 2.476725 6 7 8 9 10 6 H 0.000000 7 C 3.682210 0.000000 8 H 4.384829 1.100233 0.000000 9 H 4.344036 1.099702 1.858334 0.000000 10 C 2.578423 1.382723 2.154811 2.154749 0.000000 11 H 2.609325 2.154690 2.482395 3.101655 1.100212 12 H 2.544000 2.154800 3.100931 2.483272 1.099732 13 H 3.727823 2.368430 2.319366 3.040915 2.913777 14 H 1.852259 2.917195 3.256076 3.799260 2.366204 15 H 2.476934 3.899472 4.837143 3.991679 3.442118 16 H 4.284151 3.437243 4.158843 3.141823 3.901240 11 12 13 14 15 11 H 0.000000 12 H 1.858426 0.000000 13 H 3.245859 3.799010 0.000000 14 H 2.315236 3.036143 2.094348 0.000000 15 H 4.165950 3.150184 3.848015 3.111875 0.000000 16 H 4.836760 4.000821 3.112132 3.847758 2.445469 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 1.258015 -0.695251 -0.286680 2 6 0 0.387938 -1.414155 0.510528 3 6 0 0.379413 1.414613 0.513313 4 6 0 1.253704 0.702398 -0.285404 5 1 0 0.264712 2.498418 0.372508 6 1 0 0.279773 -2.498380 0.367944 7 6 0 -1.457463 0.688047 -0.254443 8 1 0 -2.006706 1.239897 0.522928 9 1 0 -1.297363 1.235446 -1.194692 10 6 0 -1.456033 -0.694668 -0.250008 11 1 0 -2.001471 -1.242472 0.532854 12 1 0 -1.297987 -1.247815 -1.187271 13 1 0 0.084272 1.045586 1.507567 14 1 0 0.090671 -1.048750 1.505342 15 1 0 1.849324 -1.216644 -1.056438 16 1 0 1.841326 1.228811 -1.054571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773786 3.8556868 2.4525112 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1899336531 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111657229574 A.U. after 12 cycles Convg = 0.7756D-08 -V/T = 1.0052 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 -0.000176989 -0.000091179 0.000135154 2 6 0.000241251 0.000025282 0.000138354 3 6 0.000228490 -0.000030673 0.000050109 4 6 -0.000126528 0.000098878 0.000167983 5 1 0.000036231 -0.000025032 -0.000014415 6 1 -0.000010565 0.000039315 -0.000053688 7 6 -0.000140075 -0.000102498 -0.000142497 8 1 0.000133986 0.000022714 0.000036321 9 1 -0.000116414 -0.000031978 -0.000004309 10 6 -0.000126379 0.000079614 -0.000331835 11 1 0.000151647 -0.000035865 0.000012637 12 1 -0.000087421 0.000036769 0.000022723 13 1 0.000010955 0.000000215 -0.000050230 14 1 0.000037915 0.000013736 0.000073968 15 1 -0.000039580 0.000001844 -0.000028090 16 1 -0.000016525 -0.000001141 -0.000012185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331835 RMS 0.000103677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162854 RMS 0.000030332 Search for a saddle point. Step number 6 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03016 0.00043 0.00446 0.00525 0.00635 Eigenvalues --- 0.00749 0.00857 0.01004 0.01101 0.01350 Eigenvalues --- 0.01384 0.01398 0.01477 0.01620 0.01955 Eigenvalues --- 0.02273 0.02380 0.02628 0.02976 0.03748 Eigenvalues --- 0.04151 0.04662 0.04771 0.05158 0.06899 Eigenvalues --- 0.06999 0.08294 0.09880 0.27713 0.28056 Eigenvalues --- 0.31244 0.31494 0.32094 0.32908 0.33630 Eigenvalues --- 0.34065 0.39374 0.40260 0.41598 0.50986 Eigenvalues --- 0.51307 0.71437 Eigenvectors required to have negative eigenvalues: R6 R12 R19 R18 R7 1 0.34103 0.33869 0.23164 0.22648 0.18503 R3 R16 R13 D4 D34 1 0.18423 0.18171 0.17618 0.16827 -0.16741 RFO step: Lambda0=7.744399608D-07 Lambda=-6.23224645D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164336 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61124 -0.00014 0.00000 0.00010 0.00010 2.61134 R2 2.64119 -0.00001 0.00000 -0.00034 -0.00034 2.64085 R3 5.12928 -0.00007 0.00000 -0.00515 -0.00515 5.12413 R4 2.08215 0.00000 0.00000 0.00002 0.00002 2.08217 R5 2.07661 -0.00003 0.00000 -0.00001 0.00000 2.07661 R6 4.00707 0.00006 0.00000 -0.00190 -0.00190 4.00517 R7 4.52716 -0.00002 0.00000 -0.00887 -0.00887 4.51829 R8 4.53240 0.00006 0.00000 0.00685 0.00685 4.53925 R9 2.08002 0.00001 0.00000 0.00014 0.00014 2.08017 R10 2.61137 -0.00016 0.00000 -0.00002 -0.00002 2.61135 R11 2.07665 -0.00003 0.00000 -0.00007 -0.00007 2.07658 R12 4.00491 0.00006 0.00000 -0.00007 -0.00007 4.00484 R13 4.52122 0.00000 0.00000 -0.00519 -0.00519 4.51603 R14 4.53572 0.00007 0.00000 0.00596 0.00596 4.54168 R15 2.08027 -0.00004 0.00000 -0.00013 -0.00013 2.08014 R16 5.12377 -0.00005 0.00000 -0.00097 -0.00097 5.12279 R17 2.08216 0.00000 0.00000 0.00001 0.00001 2.08216 R18 4.86816 0.00003 0.00000 0.00123 0.00123 4.86939 R19 4.87251 0.00000 0.00000 -0.00375 -0.00375 4.86877 R20 2.07914 -0.00002 0.00000 -0.00001 -0.00001 2.07913 R21 2.07814 -0.00005 0.00000 -0.00014 -0.00013 2.07800 R22 2.61297 -0.00006 0.00000 0.00035 0.00035 2.61332 R23 4.47568 0.00002 0.00000 0.00089 0.00089 4.47657 R24 2.07910 -0.00002 0.00000 0.00000 0.00000 2.07910 R25 2.07819 -0.00008 0.00000 -0.00020 -0.00020 2.07800 R26 4.47148 0.00009 0.00000 0.00551 0.00551 4.47699 A1 2.11506 0.00001 0.00000 0.00005 0.00005 2.11511 A2 2.08838 -0.00001 0.00000 -0.00017 -0.00017 2.08821 A3 1.56749 0.00000 0.00000 0.00074 0.00074 1.56823 A4 2.06633 0.00000 0.00000 -0.00002 -0.00002 2.06631 A5 2.14856 -0.00003 0.00000 -0.00283 -0.00283 2.14574 A6 2.09490 -0.00003 0.00000 -0.00061 -0.00061 2.09428 A7 2.20945 -0.00002 0.00000 -0.00059 -0.00059 2.20885 A8 1.56893 0.00000 0.00000 -0.00232 -0.00232 1.56661 A9 2.11621 0.00001 0.00000 -0.00005 -0.00005 2.11616 A10 1.54454 -0.00001 0.00000 -0.00198 -0.00199 1.54255 A11 1.47805 -0.00002 0.00000 -0.00033 -0.00033 1.47772 A12 2.00229 0.00003 0.00000 0.00043 0.00043 2.00273 A13 0.79616 -0.00003 0.00000 0.00008 0.00008 0.79623 A14 1.26445 0.00002 0.00000 0.00378 0.00378 1.26823 A15 2.01187 -0.00001 0.00000 0.00318 0.00318 2.01505 A16 2.09473 -0.00001 0.00000 -0.00036 -0.00036 2.09437 A17 2.20890 0.00000 0.00000 -0.00006 -0.00006 2.20884 A18 1.56301 0.00001 0.00000 0.00150 0.00150 1.56451 A19 2.11635 0.00001 0.00000 -0.00018 -0.00018 2.11617 A20 1.53923 0.00000 0.00000 0.00200 0.00200 1.54124 A21 1.48020 0.00000 0.00000 -0.00029 -0.00029 1.47991 A22 2.00243 0.00001 0.00000 0.00021 0.00021 2.00264 A23 0.79635 -0.00002 0.00000 -0.00016 -0.00016 0.79619 A24 1.27082 0.00000 0.00000 -0.00119 -0.00119 1.26963 A25 2.01572 -0.00003 0.00000 -0.00056 -0.00057 2.01516 A26 2.11516 0.00000 0.00000 -0.00011 -0.00011 2.11505 A27 1.56860 -0.00001 0.00000 -0.00061 -0.00061 1.56799 A28 2.06630 0.00001 0.00000 0.00008 0.00008 2.06638 A29 2.08825 -0.00001 0.00000 -0.00008 -0.00008 2.08817 A30 2.14572 -0.00002 0.00000 -0.00019 -0.00019 2.14553 A31 1.91853 -0.00001 0.00000 0.00015 0.00015 1.91868 A32 0.83739 -0.00004 0.00000 -0.00010 -0.00010 0.83729 A33 2.09969 -0.00006 0.00000 -0.00284 -0.00284 2.09685 A34 1.41216 0.00003 0.00000 0.00471 0.00471 1.41688 A35 1.57509 0.00001 0.00000 -0.00098 -0.00098 1.57411 A36 0.87212 -0.00004 0.00000 -0.00001 -0.00001 0.87211 A37 1.37891 -0.00002 0.00000 -0.00100 -0.00100 1.37791 A38 1.32941 0.00001 0.00000 0.00181 0.00182 1.33123 A39 2.34798 -0.00002 0.00000 -0.00018 -0.00019 2.34779 A40 0.76365 -0.00002 0.00000 -0.00017 -0.00017 0.76348 A41 2.01209 -0.00001 0.00000 -0.00017 -0.00017 2.01192 A42 2.09419 0.00002 0.00000 0.00020 0.00020 2.09439 A43 1.29075 -0.00002 0.00000 -0.00386 -0.00386 1.28689 A44 2.09481 0.00000 0.00000 -0.00033 -0.00033 2.09448 A45 2.05576 0.00000 0.00000 0.00277 0.00276 2.05852 A46 1.71924 0.00000 0.00000 0.00127 0.00127 1.72051 A47 0.83651 -0.00003 0.00000 0.00067 0.00067 0.83718 A48 1.57200 0.00000 0.00000 0.00085 0.00085 1.57285 A49 2.10043 -0.00006 0.00000 -0.00296 -0.00296 2.09747 A50 1.41484 0.00003 0.00000 0.00273 0.00274 1.41758 A51 0.87159 -0.00002 0.00000 0.00033 0.00033 0.87191 A52 1.91916 -0.00001 0.00000 -0.00016 -0.00016 1.91900 A53 2.34760 -0.00002 0.00000 0.00042 0.00042 2.34801 A54 1.38463 -0.00002 0.00000 -0.00417 -0.00417 1.38046 A55 1.32395 0.00001 0.00000 0.00440 0.00440 1.32834 A56 0.76335 0.00000 0.00000 0.00020 0.00020 0.76355 A57 2.09402 0.00002 0.00000 0.00024 0.00024 2.09426 A58 2.09485 0.00000 0.00000 -0.00029 -0.00029 2.09456 A59 1.72409 -0.00001 0.00000 -0.00139 -0.00139 1.72270 A60 2.01224 -0.00001 0.00000 -0.00023 -0.00023 2.01201 A61 1.28876 -0.00003 0.00000 -0.00246 -0.00246 1.28630 A62 2.05222 0.00001 0.00000 0.00434 0.00434 2.05655 D1 2.95153 -0.00002 0.00000 -0.00046 -0.00046 2.95106 D2 0.97860 0.00004 0.00000 0.00384 0.00384 0.98244 D3 1.48899 0.00001 0.00000 0.00123 0.00122 1.49022 D4 -0.60336 0.00002 0.00000 -0.00101 -0.00102 -0.60438 D5 -0.01196 -0.00003 0.00000 0.00046 0.00046 -0.01150 D6 -1.98488 0.00003 0.00000 0.00476 0.00476 -1.98012 D7 -1.47450 0.00000 0.00000 0.00215 0.00215 -1.47234 D8 2.71634 0.00001 0.00000 -0.00009 -0.00009 2.71625 D9 0.00024 -0.00001 0.00000 -0.00100 -0.00100 -0.00076 D10 -0.72944 -0.00004 0.00000 -0.00092 -0.00092 -0.73036 D11 -2.96507 -0.00002 0.00000 -0.00031 -0.00031 -2.96538 D12 0.72760 0.00003 0.00000 0.00099 0.00100 0.72859 D13 -0.00209 0.00000 0.00000 0.00107 0.00107 -0.00101 D14 -2.23772 0.00003 0.00000 0.00169 0.00169 -2.23603 D15 2.96592 -0.00001 0.00000 -0.00193 -0.00193 2.96399 D16 2.23623 -0.00003 0.00000 -0.00185 -0.00185 2.23438 D17 0.00060 -0.00001 0.00000 -0.00124 -0.00124 -0.00063 D18 -2.79903 -0.00002 0.00000 0.00070 0.00070 -2.79832 D19 0.00409 0.00000 0.00000 -0.00210 -0.00210 0.00199 D20 -2.18508 -0.00001 0.00000 -0.00177 -0.00177 -2.18685 D21 2.10584 0.00000 0.00000 -0.00280 -0.00280 2.10304 D22 -1.76653 0.00001 0.00000 0.00051 0.00051 -1.76602 D23 1.31235 -0.00001 0.00000 0.00139 0.00139 1.31374 D24 -2.16772 0.00001 0.00000 -0.00142 -0.00142 -2.16913 D25 1.92630 0.00000 0.00000 -0.00108 -0.00108 1.92522 D26 -0.06597 0.00001 0.00000 -0.00211 -0.00211 -0.06808 D27 2.34485 0.00002 0.00000 0.00120 0.00120 2.34605 D28 -2.95150 0.00000 0.00000 0.00004 0.00004 -2.95146 D29 0.01163 0.00001 0.00000 -0.00064 -0.00064 0.01098 D30 -0.98754 -0.00001 0.00000 0.00273 0.00273 -0.98481 D31 1.97559 -0.00001 0.00000 0.00204 0.00204 1.97763 D32 -1.48992 0.00001 0.00000 0.00060 0.00061 -1.48931 D33 1.47321 0.00001 0.00000 -0.00008 -0.00008 1.47313 D34 0.60305 -0.00002 0.00000 0.00090 0.00090 0.60395 D35 -2.71701 -0.00001 0.00000 0.00022 0.00022 -2.71679 D36 2.79784 0.00001 0.00000 0.00020 0.00020 2.79804 D37 2.19539 0.00001 0.00000 -0.00377 -0.00376 2.19163 D38 -2.09729 0.00000 0.00000 -0.00153 -0.00153 -2.09882 D39 0.00410 0.00000 0.00000 -0.00211 -0.00211 0.00199 D40 1.76560 -0.00001 0.00000 0.00040 0.00040 1.76600 D41 -1.31395 0.00000 0.00000 -0.00026 -0.00026 -1.31420 D42 -1.91640 0.00000 0.00000 -0.00423 -0.00422 -1.92062 D43 0.07411 0.00000 0.00000 -0.00199 -0.00199 0.07212 D44 2.17550 -0.00001 0.00000 -0.00257 -0.00257 2.17293 D45 -2.34619 -0.00001 0.00000 -0.00006 -0.00006 -2.34625 D46 -0.41034 0.00003 0.00000 0.00189 0.00189 -0.40845 D47 -0.00657 0.00001 0.00000 0.00386 0.00386 -0.00271 D48 -0.05744 -0.00001 0.00000 0.00520 0.00520 -0.05224 D49 1.78403 -0.00003 0.00000 -0.00104 -0.00104 1.78300 D50 -1.80147 -0.00001 0.00000 -0.00181 -0.00181 -1.80329 D51 0.45147 0.00000 0.00000 0.00258 0.00257 0.45404 D52 -0.00211 0.00000 0.00000 0.00108 0.00108 -0.00102 D53 0.40166 -0.00001 0.00000 0.00306 0.00306 0.40472 D54 0.35079 -0.00003 0.00000 0.00440 0.00440 0.35519 D55 2.19227 -0.00006 0.00000 -0.00184 -0.00184 2.19043 D56 -1.39324 -0.00003 0.00000 -0.00262 -0.00262 -1.39586 D57 0.85970 -0.00002 0.00000 0.00177 0.00177 0.86147 D58 -0.36527 0.00004 0.00000 0.00361 0.00361 -0.36165 D59 0.03851 0.00002 0.00000 0.00558 0.00558 0.04409 D60 -0.01237 0.00000 0.00000 0.00693 0.00693 -0.00544 D61 1.82911 -0.00002 0.00000 0.00069 0.00069 1.82980 D62 -1.75639 0.00000 0.00000 -0.00009 -0.00009 -1.75648 D63 0.49654 0.00001 0.00000 0.00430 0.00430 0.50084 D64 -2.19785 0.00006 0.00000 0.00519 0.00519 -2.19266 D65 -1.79408 0.00004 0.00000 0.00716 0.00716 -1.78692 D66 -1.84495 0.00002 0.00000 0.00850 0.00850 -1.83645 D67 -0.00348 0.00000 0.00000 0.00226 0.00226 -0.00121 D68 2.69420 0.00002 0.00000 0.00149 0.00149 2.69569 D69 -1.33604 0.00003 0.00000 0.00588 0.00587 -1.33017 D70 1.38773 0.00004 0.00000 0.00601 0.00601 1.39374 D71 1.79150 0.00002 0.00000 0.00798 0.00798 1.79948 D72 1.74063 0.00000 0.00000 0.00932 0.00932 1.74995 D73 -2.70108 -0.00002 0.00000 0.00308 0.00308 -2.69800 D74 -0.00340 0.00000 0.00000 0.00231 0.00231 -0.00109 D75 2.24954 0.00002 0.00000 0.00670 0.00669 2.25623 D76 -0.86569 0.00004 0.00000 0.00144 0.00144 -0.86425 D77 -0.46192 0.00002 0.00000 0.00341 0.00341 -0.45850 D78 -0.51279 0.00000 0.00000 0.00475 0.00476 -0.50803 D79 1.32869 -0.00002 0.00000 -0.00148 -0.00148 1.32720 D80 -2.25682 0.00000 0.00000 -0.00226 -0.00226 -2.25908 D81 -0.00388 0.00001 0.00000 0.00213 0.00213 -0.00175 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.008542 0.001800 NO RMS Displacement 0.001643 0.001200 NO Predicted change in Energy=-2.728839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242180 -0.698307 -0.317337 2 6 0 0.389390 -1.414419 0.500876 3 6 0 0.388566 1.414138 0.501955 4 6 0 1.242097 0.699172 -0.316500 5 1 0 0.274047 2.498187 0.363179 6 1 0 0.274715 -2.498264 0.360529 7 6 0 -1.467137 0.691346 -0.222780 8 1 0 -1.994085 1.242767 0.570162 9 1 0 -1.332671 1.239864 -1.166303 10 6 0 -1.467664 -0.691560 -0.220835 11 1 0 -1.994100 -1.240215 0.574342 12 1 0 -1.334654 -1.242909 -1.162910 13 1 0 0.116166 1.046500 1.503114 14 1 0 0.118009 -1.048244 1.502864 15 1 0 1.812497 -1.221706 -1.101451 16 1 0 1.812823 1.223649 -1.099593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381862 0.000000 3 C 2.421223 2.828558 0.000000 4 C 1.397479 2.421257 1.381869 0.000000 5 H 3.408513 3.916728 1.098880 2.153031 0.000000 6 H 2.152984 1.098894 3.916613 3.408489 4.996453 7 C 3.046387 2.899072 2.119269 2.710866 2.576771 8 H 3.876704 3.570209 2.389779 3.399197 2.600643 9 H 3.332732 3.576339 2.403355 2.764768 2.550340 10 C 2.711570 2.119444 2.898617 3.047309 3.680913 11 H 3.400333 2.390976 3.567622 3.876570 4.377754 12 H 2.766164 2.402068 3.577871 3.335826 4.348870 13 H 2.761575 2.671189 1.100762 2.167799 1.852505 14 H 2.167799 1.100778 2.671768 2.761725 3.728325 15 H 1.101836 2.151703 3.397965 2.152040 4.283641 16 H 2.152085 3.398098 2.151685 1.101834 2.476284 6 7 8 9 10 6 H 0.000000 7 C 3.680749 0.000000 8 H 4.380264 1.100226 0.000000 9 H 4.346091 1.099631 1.858169 0.000000 10 C 2.576441 1.382907 2.155091 2.154653 0.000000 11 H 2.603061 2.154998 2.482985 3.101310 1.100211 12 H 2.546930 2.154701 3.101125 2.482776 1.099628 13 H 3.727732 2.368901 2.315616 3.043403 2.915711 14 H 1.852578 2.918340 3.252630 3.803205 2.369119 15 H 2.476239 3.897156 4.833010 3.994448 3.437440 16 H 4.283733 3.436609 4.157042 3.146243 3.898953 11 12 13 14 15 11 H 0.000000 12 H 1.858204 0.000000 13 H 3.247291 3.801836 0.000000 14 H 2.315169 3.042118 2.094745 0.000000 15 H 4.159183 3.147823 3.847863 3.111887 0.000000 16 H 4.833771 3.999316 3.111930 3.847945 2.445356 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 1.254472 -0.699372 -0.287156 2 6 0 0.383091 -1.414740 0.511898 3 6 0 0.384518 1.413818 0.512800 4 6 0 1.255494 0.698107 -0.286399 5 1 0 0.273990 2.497949 0.371447 6 1 0 0.270700 -2.498502 0.369091 7 6 0 -1.455161 0.692462 -0.253053 8 1 0 -1.999198 1.244364 0.527924 9 1 0 -1.299269 1.240802 -1.193377 10 6 0 -1.456843 -0.690443 -0.251043 11 1 0 -2.001303 -1.238616 0.532240 12 1 0 -1.303324 -1.241968 -1.189891 13 1 0 0.089588 1.046472 1.507663 14 1 0 0.089752 -1.048273 1.507571 15 1 0 1.841694 -1.223286 -1.058342 16 1 0 1.843944 1.222068 -1.056613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761029 3.8583780 2.4542006 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1989471224 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654820047 A.U. after 11 cycles Convg = 0.3954D-08 -V/T = 1.0052 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 -0.000004088 -0.000017646 0.000024317 2 6 0.000023291 0.000001199 -0.000022950 3 6 0.000042591 -0.000012924 -0.000033829 4 6 -0.000014442 0.000019392 0.000013673 5 1 -0.000008954 0.000000845 -0.000006609 6 1 0.000001022 0.000001983 0.000013330 7 6 -0.000034763 -0.000008925 0.000038316 8 1 -0.000023045 -0.000012333 -0.000003513 9 1 0.000029736 0.000007370 0.000012229 10 6 -0.000003059 0.000026220 0.000001170 11 1 -0.000011041 0.000001053 -0.000003958 12 1 0.000015001 -0.000002550 -0.000000061 13 1 -0.000003103 -0.000000702 -0.000000208 14 1 -0.000011799 0.000001402 -0.000022229 15 1 0.000003126 -0.000003987 -0.000001850 16 1 -0.000000474 -0.000000398 -0.000007826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042591 RMS 0.000016162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018867 RMS 0.000004468 Search for a saddle point. Step number 7 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03019 0.00019 0.00446 0.00552 0.00695 Eigenvalues --- 0.00752 0.00862 0.01005 0.01101 0.01351 Eigenvalues --- 0.01385 0.01413 0.01482 0.01620 0.01954 Eigenvalues --- 0.02273 0.02363 0.02628 0.02988 0.03749 Eigenvalues --- 0.04153 0.04663 0.04771 0.05158 0.06899 Eigenvalues --- 0.07000 0.08294 0.09880 0.27711 0.28055 Eigenvalues --- 0.31242 0.31494 0.32094 0.32905 0.33631 Eigenvalues --- 0.34066 0.39376 0.40260 0.41625 0.50984 Eigenvalues --- 0.51298 0.71441 Eigenvectors required to have negative eigenvalues: R6 R12 R19 R18 R7 1 0.34115 0.33901 0.23037 0.22855 0.18239 R3 R16 R13 D4 D34 1 0.18209 0.18057 0.17084 0.16785 -0.16740 RFO step: Lambda0=8.471486099D-09 Lambda=-1.19505978D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00368317 RMS(Int)= 0.00001752 Iteration 2 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000970 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 -0.00002 0.00000 -0.00005 -0.00003 2.61131 R2 2.64085 0.00001 0.00000 0.00006 0.00007 2.64092 R3 5.12413 0.00000 0.00000 -0.00264 -0.00265 5.12148 R4 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 R5 2.07661 0.00000 0.00000 -0.00009 -0.00008 2.07653 R6 4.00517 0.00000 0.00000 -0.00149 -0.00150 4.00367 R7 4.51829 0.00001 0.00000 -0.00330 -0.00330 4.51499 R8 4.53925 0.00000 0.00000 0.00208 0.00208 4.54133 R9 2.08017 -0.00001 0.00000 -0.00013 -0.00012 2.08005 R10 2.61135 -0.00002 0.00000 -0.00015 -0.00013 2.61122 R11 2.07658 0.00000 0.00000 -0.00003 -0.00002 2.07656 R12 4.00484 0.00000 0.00000 0.00084 0.00083 4.00567 R13 4.51603 0.00002 0.00000 0.00605 0.00605 4.52208 R14 4.54168 -0.00001 0.00000 -0.00667 -0.00667 4.53501 R15 2.08014 0.00001 0.00000 -0.00007 -0.00005 2.08009 R16 5.12279 0.00000 0.00000 0.00369 0.00368 5.12648 R17 2.08216 0.00001 0.00000 0.00001 0.00001 2.08218 R18 4.86939 0.00000 0.00000 -0.00085 -0.00085 4.86854 R19 4.86877 0.00000 0.00000 -0.00052 -0.00052 4.86824 R20 2.07913 -0.00001 0.00000 -0.00012 -0.00011 2.07902 R21 2.07800 0.00000 0.00000 -0.00003 -0.00002 2.07798 R22 2.61332 -0.00002 0.00000 -0.00004 -0.00005 2.61327 R23 4.47657 0.00000 0.00000 -0.00107 -0.00107 4.47550 R24 2.07910 0.00000 0.00000 0.00001 0.00002 2.07912 R25 2.07800 0.00001 0.00000 0.00001 0.00002 2.07802 R26 4.47699 -0.00001 0.00000 -0.00166 -0.00166 4.47532 A1 2.11511 0.00000 0.00000 -0.00017 -0.00017 2.11494 A2 2.08821 0.00000 0.00000 0.00001 0.00001 2.08822 A3 1.56823 0.00000 0.00000 -0.00019 -0.00020 1.56803 A4 2.06631 0.00000 0.00000 0.00013 0.00013 2.06644 A5 2.14574 0.00000 0.00000 -0.00036 -0.00035 2.14538 A6 2.09428 0.00000 0.00000 0.00046 0.00046 2.09474 A7 2.20885 0.00000 0.00000 0.00025 0.00022 2.20908 A8 1.56661 0.00000 0.00000 -0.00419 -0.00418 1.56242 A9 2.11616 0.00000 0.00000 -0.00006 -0.00005 2.11611 A10 1.54255 0.00000 0.00000 -0.00337 -0.00336 1.53919 A11 1.47772 0.00000 0.00000 0.00390 0.00390 1.48163 A12 2.00273 0.00000 0.00000 -0.00030 -0.00030 2.00242 A13 0.79623 0.00000 0.00000 0.00009 0.00009 0.79632 A14 1.26823 -0.00001 0.00000 0.00303 0.00304 1.27127 A15 2.01505 -0.00001 0.00000 0.00056 0.00054 2.01559 A16 2.09437 0.00001 0.00000 0.00013 0.00013 2.09451 A17 2.20884 0.00000 0.00000 0.00030 0.00027 2.20911 A18 1.56451 0.00000 0.00000 0.00464 0.00465 1.56916 A19 2.11617 0.00000 0.00000 -0.00004 -0.00003 2.11614 A20 1.54124 0.00000 0.00000 0.00280 0.00280 1.54404 A21 1.47991 0.00000 0.00000 -0.00424 -0.00424 1.47567 A22 2.00264 -0.00001 0.00000 0.00001 0.00000 2.00265 A23 0.79619 0.00000 0.00000 0.00012 0.00012 0.79631 A24 1.26963 0.00000 0.00000 -0.00376 -0.00375 1.26588 A25 2.01516 0.00000 0.00000 -0.00107 -0.00109 2.01407 A26 2.11505 0.00000 0.00000 0.00009 0.00009 2.11514 A27 1.56799 0.00000 0.00000 0.00018 0.00017 1.56816 A28 2.06638 0.00000 0.00000 -0.00014 -0.00014 2.06624 A29 2.08817 0.00000 0.00000 0.00012 0.00012 2.08830 A30 2.14553 0.00000 0.00000 0.00129 0.00129 2.14682 A31 1.91868 0.00000 0.00000 0.00065 0.00063 1.91931 A32 0.83729 0.00000 0.00000 -0.00031 -0.00030 0.83699 A33 2.09685 0.00000 0.00000 0.00179 0.00178 2.09864 A34 1.41688 -0.00001 0.00000 0.00065 0.00065 1.41753 A35 1.57411 0.00000 0.00000 -0.00260 -0.00260 1.57151 A36 0.87211 0.00000 0.00000 -0.00045 -0.00044 0.87167 A37 1.37791 0.00001 0.00000 0.00575 0.00575 1.38366 A38 1.33123 -0.00001 0.00000 -0.00663 -0.00663 1.32460 A39 2.34779 0.00000 0.00000 0.00040 0.00036 2.34815 A40 0.76348 0.00000 0.00000 0.00014 0.00015 0.76362 A41 2.01192 0.00000 0.00000 0.00028 0.00027 2.01219 A42 2.09439 0.00000 0.00000 -0.00037 -0.00037 2.09402 A43 1.28689 0.00000 0.00000 -0.00067 -0.00065 1.28624 A44 2.09448 0.00000 0.00000 0.00030 0.00031 2.09479 A45 2.05852 -0.00001 0.00000 -0.00483 -0.00484 2.05368 A46 1.72051 0.00000 0.00000 0.00449 0.00448 1.72499 A47 0.83718 0.00000 0.00000 0.00040 0.00040 0.83759 A48 1.57285 0.00000 0.00000 0.00262 0.00262 1.57547 A49 2.09747 0.00000 0.00000 -0.00019 -0.00020 2.09727 A50 1.41758 0.00000 0.00000 -0.00263 -0.00262 1.41496 A51 0.87191 0.00000 0.00000 0.00040 0.00041 0.87232 A52 1.91900 0.00000 0.00000 -0.00061 -0.00063 1.91836 A53 2.34801 0.00000 0.00000 -0.00018 -0.00023 2.34779 A54 1.38046 0.00000 0.00000 -0.00445 -0.00444 1.37602 A55 1.32834 0.00000 0.00000 0.00486 0.00487 1.33321 A56 0.76355 0.00000 0.00000 0.00004 0.00004 0.76360 A57 2.09426 0.00000 0.00000 0.00009 0.00009 2.09435 A58 2.09456 0.00000 0.00000 -0.00007 -0.00006 2.09450 A59 1.72270 0.00000 0.00000 -0.00450 -0.00451 1.71819 A60 2.01201 0.00000 0.00000 -0.00008 -0.00009 2.01192 A61 1.28630 0.00000 0.00000 0.00231 0.00232 1.28862 A62 2.05655 0.00000 0.00000 0.00298 0.00297 2.05952 D1 2.95106 0.00000 0.00000 0.00062 0.00061 2.95167 D2 0.98244 0.00000 0.00000 0.00516 0.00516 0.98760 D3 1.49022 0.00000 0.00000 -0.00142 -0.00144 1.48878 D4 -0.60438 0.00000 0.00000 0.00084 0.00083 -0.60355 D5 -0.01150 0.00000 0.00000 0.00077 0.00077 -0.01073 D6 -1.98012 0.00000 0.00000 0.00531 0.00532 -1.97480 D7 -1.47234 0.00000 0.00000 -0.00127 -0.00128 -1.47363 D8 2.71625 0.00000 0.00000 0.00099 0.00099 2.71723 D9 -0.00076 0.00000 0.00000 0.00256 0.00256 0.00180 D10 -0.73036 0.00000 0.00000 0.00370 0.00371 -0.72666 D11 -2.96538 0.00000 0.00000 0.00208 0.00208 -2.96330 D12 0.72859 0.00000 0.00000 0.00291 0.00290 0.73149 D13 -0.00101 0.00000 0.00000 0.00405 0.00405 0.00304 D14 -2.23603 0.00000 0.00000 0.00243 0.00243 -2.23360 D15 2.96399 0.00000 0.00000 0.00240 0.00239 2.96638 D16 2.23438 0.00000 0.00000 0.00354 0.00354 2.23792 D17 -0.00063 0.00000 0.00000 0.00192 0.00192 0.00128 D18 -2.79832 0.00000 0.00000 0.00063 0.00063 -2.79769 D19 0.00199 0.00000 0.00000 -0.00795 -0.00795 -0.00596 D20 -2.18685 0.00000 0.00000 -0.00985 -0.00985 -2.19670 D21 2.10304 0.00000 0.00000 -0.00825 -0.00825 2.09479 D22 -1.76602 0.00000 0.00000 0.00030 0.00030 -1.76572 D23 1.31374 0.00000 0.00000 0.00077 0.00078 1.31452 D24 -2.16913 0.00000 0.00000 -0.00780 -0.00781 -2.17694 D25 1.92522 0.00000 0.00000 -0.00971 -0.00971 1.91551 D26 -0.06808 0.00000 0.00000 -0.00811 -0.00811 -0.07618 D27 2.34605 0.00000 0.00000 0.00044 0.00044 2.34648 D28 -2.95146 0.00000 0.00000 0.00099 0.00100 -2.95046 D29 0.01098 0.00000 0.00000 0.00145 0.00145 0.01244 D30 -0.98481 0.00000 0.00000 0.00577 0.00576 -0.97905 D31 1.97763 0.00000 0.00000 0.00623 0.00622 1.98385 D32 -1.48931 0.00000 0.00000 -0.00123 -0.00121 -1.49052 D33 1.47313 0.00000 0.00000 -0.00077 -0.00076 1.47237 D34 0.60395 0.00000 0.00000 0.00069 0.00070 0.60465 D35 -2.71679 0.00000 0.00000 0.00115 0.00115 -2.71564 D36 2.79804 0.00000 0.00000 0.00084 0.00084 2.79889 D37 2.19163 0.00000 0.00000 -0.00951 -0.00951 2.18211 D38 -2.09882 0.00000 0.00000 -0.00866 -0.00866 -2.10748 D39 0.00199 0.00000 0.00000 -0.00795 -0.00794 -0.00596 D40 1.76600 0.00000 0.00000 0.00026 0.00026 1.76626 D41 -1.31420 0.00000 0.00000 0.00137 0.00137 -1.31284 D42 -1.92062 0.00000 0.00000 -0.00899 -0.00899 -1.92961 D43 0.07212 0.00000 0.00000 -0.00814 -0.00814 0.06398 D44 2.17293 0.00000 0.00000 -0.00742 -0.00742 2.16551 D45 -2.34625 0.00000 0.00000 0.00078 0.00079 -2.34547 D46 -0.40845 0.00001 0.00000 0.00780 0.00781 -0.40065 D47 -0.00271 0.00000 0.00000 0.01119 0.01119 0.00848 D48 -0.05224 0.00001 0.00000 0.01685 0.01685 -0.03539 D49 1.78300 0.00001 0.00000 0.00947 0.00947 1.79246 D50 -1.80329 0.00001 0.00000 0.00931 0.00931 -1.79398 D51 0.45404 0.00000 0.00000 0.00931 0.00930 0.46334 D52 -0.00102 0.00000 0.00000 0.00410 0.00410 0.00307 D53 0.40472 0.00000 0.00000 0.00749 0.00748 0.41220 D54 0.35519 0.00000 0.00000 0.01315 0.01314 0.36833 D55 2.19043 0.00000 0.00000 0.00577 0.00576 2.19618 D56 -1.39586 0.00000 0.00000 0.00560 0.00560 -1.39026 D57 0.86147 0.00000 0.00000 0.00560 0.00559 0.86705 D58 -0.36165 0.00000 0.00000 0.01326 0.01327 -0.34838 D59 0.04409 0.00000 0.00000 0.01665 0.01666 0.06074 D60 -0.00544 0.00001 0.00000 0.02232 0.02232 0.01688 D61 1.82980 0.00000 0.00000 0.01493 0.01493 1.84473 D62 -1.75648 0.00001 0.00000 0.01477 0.01477 -1.74171 D63 0.50084 0.00000 0.00000 0.01477 0.01476 0.51560 D64 -2.19266 0.00000 0.00000 0.00390 0.00391 -2.18875 D65 -1.78692 0.00000 0.00000 0.00729 0.00729 -1.77963 D66 -1.83645 0.00000 0.00000 0.01295 0.01296 -1.82349 D67 -0.00121 0.00000 0.00000 0.00557 0.00557 0.00436 D68 2.69569 0.00000 0.00000 0.00540 0.00541 2.70110 D69 -1.33017 -0.00001 0.00000 0.00541 0.00540 -1.32477 D70 1.39374 0.00000 0.00000 0.00329 0.00330 1.39704 D71 1.79948 -0.00001 0.00000 0.00668 0.00668 1.80616 D72 1.74995 0.00000 0.00000 0.01235 0.01234 1.76230 D73 -2.69800 0.00000 0.00000 0.00496 0.00496 -2.69304 D74 -0.00109 0.00000 0.00000 0.00480 0.00480 0.00370 D75 2.25623 -0.00001 0.00000 0.00480 0.00479 2.26102 D76 -0.86425 0.00000 0.00000 0.00563 0.00565 -0.85860 D77 -0.45850 0.00000 0.00000 0.00902 0.00903 -0.44948 D78 -0.50803 0.00001 0.00000 0.01468 0.01469 -0.49334 D79 1.32720 0.00000 0.00000 0.00730 0.00730 1.33451 D80 -2.25908 0.00000 0.00000 0.00713 0.00715 -2.25193 D81 -0.00175 0.00000 0.00000 0.00714 0.00714 0.00538 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.016614 0.001800 NO RMS Displacement 0.003683 0.001200 NO Predicted change in Energy=-5.931067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242267 -0.699503 -0.315929 2 6 0 0.388143 -1.413468 0.502743 3 6 0 0.389821 1.414977 0.499413 4 6 0 1.242303 0.698010 -0.318269 5 1 0 0.274501 2.498555 0.357738 6 1 0 0.273555 -2.497686 0.365581 7 6 0 -1.468663 0.691094 -0.218365 8 1 0 -1.995168 1.236478 0.578954 9 1 0 -1.336742 1.245592 -1.158733 10 6 0 -1.466344 -0.691773 -0.224378 11 1 0 -1.994389 -1.246165 0.565752 12 1 0 -1.329062 -1.237363 -1.169203 13 1 0 0.119007 1.050019 1.501951 14 1 0 0.114815 -1.044435 1.503084 15 1 0 1.813506 -1.224859 -1.098053 16 1 0 1.812629 1.220523 -1.102973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381845 0.000000 3 C 2.421255 2.828448 0.000000 4 C 1.397516 2.421155 1.381800 0.000000 5 H 3.408515 3.916359 1.098868 2.153041 0.000000 6 H 2.153211 1.098850 3.916677 3.408606 4.996247 7 C 3.048347 2.897742 2.119711 2.712814 2.576320 8 H 3.876832 3.564856 2.392982 3.402378 2.606371 9 H 3.338412 3.578594 2.399825 2.767254 2.542775 10 C 2.710168 2.118648 2.899589 3.045830 3.680705 11 H 3.398844 2.389230 3.573588 3.877819 4.383384 12 H 2.762082 2.403167 3.574038 3.328915 4.342815 13 H 2.761744 2.672007 1.100735 2.167696 1.852473 14 H 2.167702 1.100716 2.670523 2.761281 3.726941 15 H 1.101831 2.151693 3.398163 2.152153 4.283885 16 H 2.152034 3.397851 2.151705 1.101840 2.476465 6 7 8 9 10 6 H 0.000000 7 C 3.680303 0.000000 8 H 4.374541 1.100168 0.000000 9 H 4.350714 1.099619 1.858270 0.000000 10 C 2.576164 1.382882 2.154797 2.154808 0.000000 11 H 2.598065 2.155040 2.482678 3.100838 1.100221 12 H 2.551932 2.154653 3.101555 2.482988 1.099641 13 H 3.728462 2.368334 2.314395 3.039192 2.920169 14 H 1.852309 2.912533 3.241698 3.799541 2.368239 15 H 2.476644 3.900943 4.834928 4.003857 3.435827 16 H 4.283745 3.439433 4.162746 3.149964 3.896212 11 12 13 14 15 11 H 0.000000 12 H 1.858173 0.000000 13 H 3.258124 3.803168 0.000000 14 H 2.316900 3.043538 2.094459 0.000000 15 H 4.155570 3.143398 3.847911 3.111916 0.000000 16 H 4.833485 3.989462 3.111761 3.847615 2.445386 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 1.255218 -0.699347 -0.285361 2 6 0 0.382805 -1.413424 0.513692 3 6 0 0.384425 1.415022 0.510652 4 6 0 1.255241 0.698167 -0.287576 5 1 0 0.272292 2.498607 0.366498 6 1 0 0.271403 -2.497634 0.373874 7 6 0 -1.457291 0.691120 -0.249099 8 1 0 -2.001746 1.236409 0.536140 9 1 0 -1.304132 1.245708 -1.186189 10 6 0 -1.454772 -0.691746 -0.255180 11 1 0 -2.000551 -1.246233 0.522737 12 1 0 -1.296100 -1.237245 -1.196703 13 1 0 0.090991 1.049962 1.506767 14 1 0 0.086872 -1.044493 1.507619 15 1 0 1.844050 -1.224606 -1.054394 16 1 0 1.843169 1.220775 -1.059115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768988 3.8582472 2.4540342 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2011268092 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111655815357 A.U. after 12 cycles Convg = 0.6335D-08 -V/T = 1.0052 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 0.000011201 0.000029943 -0.000020725 2 6 0.000009650 -0.000007250 0.000007757 3 6 -0.000042282 0.000017501 0.000052232 4 6 0.000030972 -0.000031769 -0.000004544 5 1 0.000024528 0.000016201 0.000010858 6 1 0.000016439 -0.000021288 -0.000034246 7 6 0.000048041 -0.000011849 -0.000093158 8 1 0.000008070 0.000029528 0.000004895 9 1 -0.000034519 -0.000007336 -0.000028818 10 6 -0.000045387 -0.000020367 0.000023703 11 1 -0.000010069 0.000000770 0.000015902 12 1 -0.000019030 -0.000001769 -0.000001397 13 1 0.000000596 -0.000009949 0.000021064 14 1 0.000010634 0.000007868 0.000059279 15 1 -0.000004012 0.000003588 -0.000009138 16 1 -0.000004830 0.000006176 -0.000003664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093158 RMS 0.000026492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031259 RMS 0.000007962 Search for a saddle point. Step number 8 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03111 0.00068 0.00446 0.00553 0.00704 Eigenvalues --- 0.00754 0.00877 0.01007 0.01103 0.01351 Eigenvalues --- 0.01386 0.01416 0.01487 0.01621 0.01949 Eigenvalues --- 0.02273 0.02347 0.02628 0.02997 0.03749 Eigenvalues --- 0.04154 0.04664 0.04771 0.05158 0.06899 Eigenvalues --- 0.06998 0.08294 0.09880 0.27710 0.28055 Eigenvalues --- 0.31237 0.31494 0.32094 0.32900 0.33631 Eigenvalues --- 0.34066 0.39376 0.40260 0.41625 0.50983 Eigenvalues --- 0.51297 0.71440 Eigenvectors required to have negative eigenvalues: R6 R12 R19 R18 R7 1 0.34119 0.33782 0.23124 0.22684 0.18655 R3 R16 R13 D4 D34 1 0.18221 0.17926 0.17101 0.16825 -0.16727 RFO step: Lambda0=5.959521071D-13 Lambda=-2.33614681D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00276973 RMS(Int)= 0.00000998 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61131 0.00002 0.00000 0.00002 0.00003 2.61134 R2 2.64092 -0.00002 0.00000 -0.00008 -0.00008 2.64085 R3 5.12148 0.00000 0.00000 0.00206 0.00205 5.12353 R4 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R5 2.07653 0.00001 0.00000 0.00006 0.00007 2.07659 R6 4.00367 0.00000 0.00000 0.00108 0.00107 4.00474 R7 4.51499 0.00001 0.00000 0.00293 0.00293 4.51792 R8 4.54133 0.00001 0.00000 -0.00193 -0.00193 4.53940 R9 2.08005 0.00003 0.00000 0.00008 0.00009 2.08014 R10 2.61122 0.00003 0.00000 0.00010 0.00011 2.61133 R11 2.07656 0.00000 0.00000 0.00002 0.00003 2.07659 R12 4.00567 0.00000 0.00000 -0.00087 -0.00088 4.00479 R13 4.52208 -0.00001 0.00000 -0.00405 -0.00405 4.51803 R14 4.53501 0.00002 0.00000 0.00433 0.00433 4.53934 R15 2.08009 0.00001 0.00000 0.00005 0.00006 2.08015 R16 5.12648 0.00000 0.00000 -0.00291 -0.00291 5.12356 R17 2.08218 0.00000 0.00000 0.00001 0.00001 2.08218 R18 4.86854 0.00002 0.00000 0.00026 0.00026 4.86880 R19 4.86824 0.00001 0.00000 0.00056 0.00056 4.86881 R20 2.07902 0.00002 0.00000 0.00009 0.00009 2.07911 R21 2.07798 0.00001 0.00000 0.00002 0.00003 2.07801 R22 2.61327 0.00003 0.00000 0.00007 0.00007 2.61333 R23 4.47550 0.00001 0.00000 0.00085 0.00085 4.47635 R24 2.07912 0.00001 0.00000 -0.00001 -0.00001 2.07911 R25 2.07802 -0.00001 0.00000 -0.00001 -0.00001 2.07801 R26 4.47532 0.00003 0.00000 0.00098 0.00098 4.47630 A1 2.11494 0.00001 0.00000 0.00013 0.00013 2.11506 A2 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08820 A3 1.56803 0.00001 0.00000 0.00009 0.00008 1.56811 A4 2.06644 0.00000 0.00000 -0.00009 -0.00009 2.06635 A5 2.14538 0.00000 0.00000 0.00036 0.00036 2.14574 A6 2.09474 -0.00001 0.00000 -0.00035 -0.00036 2.09439 A7 2.20908 0.00000 0.00000 -0.00015 -0.00016 2.20892 A8 1.56242 0.00000 0.00000 0.00317 0.00318 1.56560 A9 2.11611 0.00000 0.00000 0.00003 0.00003 2.11614 A10 1.53919 0.00001 0.00000 0.00265 0.00265 1.54184 A11 1.48163 0.00000 0.00000 -0.00283 -0.00283 1.47880 A12 2.00242 0.00001 0.00000 0.00022 0.00022 2.00264 A13 0.79632 0.00000 0.00000 -0.00007 -0.00007 0.79625 A14 1.27127 0.00000 0.00000 -0.00237 -0.00236 1.26891 A15 2.01559 0.00000 0.00000 -0.00047 -0.00048 2.01512 A16 2.09451 -0.00001 0.00000 -0.00011 -0.00011 2.09439 A17 2.20911 0.00000 0.00000 -0.00020 -0.00021 2.20890 A18 1.56916 -0.00001 0.00000 -0.00356 -0.00356 1.56560 A19 2.11614 0.00000 0.00000 0.00000 0.00001 2.11615 A20 1.54404 0.00001 0.00000 -0.00221 -0.00221 1.54183 A21 1.47567 0.00001 0.00000 0.00309 0.00309 1.47876 A22 2.00265 0.00001 0.00000 0.00000 0.00000 2.00264 A23 0.79631 0.00000 0.00000 -0.00006 -0.00006 0.79625 A24 1.26588 0.00001 0.00000 0.00302 0.00302 1.26890 A25 2.01407 0.00000 0.00000 0.00107 0.00106 2.01512 A26 2.11514 0.00000 0.00000 -0.00007 -0.00007 2.11507 A27 1.56816 0.00000 0.00000 -0.00004 -0.00005 1.56811 A28 2.06624 0.00000 0.00000 0.00011 0.00011 2.06635 A29 2.08830 0.00000 0.00000 -0.00010 -0.00010 2.08820 A30 2.14682 0.00000 0.00000 -0.00108 -0.00108 2.14574 A31 1.91931 0.00000 0.00000 -0.00046 -0.00047 1.91884 A32 0.83699 0.00000 0.00000 0.00027 0.00027 0.83726 A33 2.09864 0.00000 0.00000 -0.00092 -0.00092 2.09771 A34 1.41753 0.00000 0.00000 -0.00080 -0.00079 1.41674 A35 1.57151 0.00000 0.00000 0.00196 0.00196 1.57347 A36 0.87167 0.00000 0.00000 0.00035 0.00035 0.87202 A37 1.38366 -0.00001 0.00000 -0.00403 -0.00402 1.37964 A38 1.32460 0.00001 0.00000 0.00475 0.00475 1.32935 A39 2.34815 0.00000 0.00000 -0.00019 -0.00022 2.34794 A40 0.76362 0.00000 0.00000 -0.00007 -0.00006 0.76356 A41 2.01219 -0.00001 0.00000 -0.00020 -0.00020 2.01200 A42 2.09402 0.00001 0.00000 0.00021 0.00021 2.09423 A43 1.28624 -0.00001 0.00000 0.00089 0.00090 1.28713 A44 2.09479 0.00000 0.00000 -0.00023 -0.00023 2.09455 A45 2.05368 0.00001 0.00000 0.00341 0.00340 2.05709 A46 1.72499 0.00000 0.00000 -0.00338 -0.00338 1.72161 A47 0.83759 0.00000 0.00000 -0.00033 -0.00032 0.83726 A48 1.57547 -0.00001 0.00000 -0.00197 -0.00198 1.57349 A49 2.09727 0.00000 0.00000 0.00042 0.00041 2.09769 A50 1.41496 0.00000 0.00000 0.00181 0.00182 1.41677 A51 0.87232 0.00001 0.00000 -0.00030 -0.00030 0.87202 A52 1.91836 0.00000 0.00000 0.00050 0.00049 1.91885 A53 2.34779 0.00000 0.00000 0.00019 0.00016 2.34795 A54 1.37602 0.00001 0.00000 0.00357 0.00358 1.37960 A55 1.33321 0.00000 0.00000 -0.00380 -0.00379 1.32942 A56 0.76360 0.00001 0.00000 -0.00004 -0.00004 0.76356 A57 2.09435 0.00000 0.00000 -0.00012 -0.00012 2.09423 A58 2.09450 0.00000 0.00000 0.00004 0.00005 2.09455 A59 1.71819 0.00000 0.00000 0.00342 0.00341 1.72160 A60 2.01192 0.00000 0.00000 0.00007 0.00006 2.01199 A61 1.28862 -0.00001 0.00000 -0.00152 -0.00151 1.28711 A62 2.05952 0.00001 0.00000 -0.00236 -0.00237 2.05715 D1 2.95167 0.00000 0.00000 -0.00042 -0.00043 2.95124 D2 0.98760 0.00000 0.00000 -0.00404 -0.00404 0.98356 D3 1.48878 0.00000 0.00000 0.00098 0.00097 1.48974 D4 -0.60355 0.00000 0.00000 -0.00067 -0.00067 -0.60422 D5 -0.01073 0.00000 0.00000 -0.00051 -0.00051 -0.01124 D6 -1.97480 0.00000 0.00000 -0.00412 -0.00412 -1.97892 D7 -1.47363 0.00000 0.00000 0.00090 0.00089 -1.47274 D8 2.71723 0.00000 0.00000 -0.00075 -0.00075 2.71648 D9 0.00180 0.00000 0.00000 -0.00178 -0.00178 0.00002 D10 -0.72666 -0.00001 0.00000 -0.00266 -0.00266 -0.72931 D11 -2.96330 0.00000 0.00000 -0.00136 -0.00136 -2.96465 D12 0.73149 0.00000 0.00000 -0.00215 -0.00215 0.72934 D13 0.00304 0.00000 0.00000 -0.00303 -0.00303 0.00001 D14 -2.23360 0.00000 0.00000 -0.00173 -0.00173 -2.23533 D15 2.96638 0.00000 0.00000 -0.00169 -0.00169 2.96468 D16 2.23792 0.00000 0.00000 -0.00257 -0.00257 2.23535 D17 0.00128 0.00000 0.00000 -0.00127 -0.00127 0.00001 D18 -2.79769 -0.00001 0.00000 -0.00053 -0.00053 -2.79823 D19 -0.00596 0.00000 0.00000 0.00595 0.00594 -0.00002 D20 -2.19670 0.00001 0.00000 0.00733 0.00733 -2.18937 D21 2.09479 0.00000 0.00000 0.00619 0.00619 2.10098 D22 -1.76572 0.00000 0.00000 -0.00028 -0.00028 -1.76601 D23 1.31452 0.00000 0.00000 -0.00065 -0.00064 1.31387 D24 -2.17694 0.00000 0.00000 0.00583 0.00583 -2.17110 D25 1.91551 0.00001 0.00000 0.00722 0.00722 1.92273 D26 -0.07618 0.00000 0.00000 0.00608 0.00608 -0.07011 D27 2.34648 0.00000 0.00000 -0.00039 -0.00039 2.34609 D28 -2.95046 0.00000 0.00000 -0.00076 -0.00075 -2.95121 D29 0.01244 -0.00001 0.00000 -0.00116 -0.00116 0.01128 D30 -0.97905 -0.00001 0.00000 -0.00451 -0.00451 -0.98356 D31 1.98385 -0.00001 0.00000 -0.00492 -0.00492 1.97893 D32 -1.49052 0.00000 0.00000 0.00075 0.00076 -1.48976 D33 1.47237 0.00000 0.00000 0.00035 0.00035 1.47273 D34 0.60465 0.00000 0.00000 -0.00044 -0.00044 0.60421 D35 -2.71564 0.00000 0.00000 -0.00084 -0.00084 -2.71648 D36 2.79889 0.00000 0.00000 -0.00066 -0.00066 2.79823 D37 2.18211 0.00001 0.00000 0.00722 0.00722 2.18933 D38 -2.10748 0.00001 0.00000 0.00645 0.00645 -2.10103 D39 -0.00596 0.00000 0.00000 0.00593 0.00594 -0.00002 D40 1.76626 0.00000 0.00000 -0.00026 -0.00025 1.76601 D41 -1.31284 0.00000 0.00000 -0.00103 -0.00104 -1.31387 D42 -1.92961 0.00001 0.00000 0.00684 0.00684 -1.92277 D43 0.06398 0.00000 0.00000 0.00607 0.00607 0.07005 D44 2.16551 0.00000 0.00000 0.00556 0.00556 2.17106 D45 -2.34547 0.00000 0.00000 -0.00063 -0.00063 -2.34610 D46 -0.40065 -0.00001 0.00000 -0.00588 -0.00588 -0.40652 D47 0.00848 -0.00001 0.00000 -0.00845 -0.00845 0.00003 D48 -0.03539 -0.00002 0.00000 -0.01272 -0.01272 -0.04810 D49 1.79246 -0.00001 0.00000 -0.00683 -0.00683 1.78563 D50 -1.79398 -0.00001 0.00000 -0.00683 -0.00682 -1.80080 D51 0.46334 0.00000 0.00000 -0.00698 -0.00699 0.45635 D52 0.00307 0.00000 0.00000 -0.00306 -0.00306 0.00001 D53 0.41220 0.00000 0.00000 -0.00563 -0.00563 0.40656 D54 0.36833 -0.00001 0.00000 -0.00990 -0.00990 0.35843 D55 2.19618 0.00000 0.00000 -0.00401 -0.00401 2.19217 D56 -1.39026 0.00000 0.00000 -0.00400 -0.00401 -1.39427 D57 0.86705 0.00001 0.00000 -0.00416 -0.00417 0.86289 D58 -0.34838 -0.00001 0.00000 -0.00999 -0.00998 -0.35836 D59 0.06074 0.00000 0.00000 -0.01255 -0.01255 0.04819 D60 0.01688 -0.00001 0.00000 -0.01682 -0.01682 0.00006 D61 1.84473 0.00000 0.00000 -0.01093 -0.01093 1.83379 D62 -1.74171 -0.00001 0.00000 -0.01093 -0.01093 -1.75264 D63 0.51560 0.00000 0.00000 -0.01108 -0.01109 0.50451 D64 -2.18875 0.00000 0.00000 -0.00342 -0.00341 -2.19216 D65 -1.77963 0.00000 0.00000 -0.00598 -0.00598 -1.78561 D66 -1.82349 -0.00001 0.00000 -0.01025 -0.01025 -1.83374 D67 0.00436 0.00000 0.00000 -0.00436 -0.00436 -0.00001 D68 2.70110 0.00000 0.00000 -0.00436 -0.00435 2.69675 D69 -1.32477 0.00001 0.00000 -0.00451 -0.00452 -1.32929 D70 1.39704 0.00000 0.00000 -0.00281 -0.00281 1.39423 D71 1.80616 0.00001 0.00000 -0.00538 -0.00538 1.80078 D72 1.76230 -0.00001 0.00000 -0.00965 -0.00965 1.75265 D73 -2.69304 0.00000 0.00000 -0.00376 -0.00376 -2.69680 D74 0.00370 0.00000 0.00000 -0.00375 -0.00375 -0.00005 D75 2.26102 0.00001 0.00000 -0.00391 -0.00392 2.25710 D76 -0.85860 -0.00001 0.00000 -0.00426 -0.00425 -0.86285 D77 -0.44948 -0.00001 0.00000 -0.00683 -0.00683 -0.45630 D78 -0.49334 -0.00002 0.00000 -0.01110 -0.01109 -0.50443 D79 1.33451 -0.00001 0.00000 -0.00521 -0.00521 1.32930 D80 -2.25193 -0.00001 0.00000 -0.00521 -0.00520 -2.25713 D81 0.00538 0.00000 0.00000 -0.00536 -0.00536 0.00002 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012677 0.001800 NO RMS Displacement 0.002770 0.001200 NO Predicted change in Energy=-1.168068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242242 -0.698611 -0.316998 2 6 0 0.389091 -1.414208 0.501290 3 6 0 0.388850 1.414296 0.501319 4 6 0 1.242112 0.698864 -0.316990 5 1 0 0.274064 2.498225 0.361792 6 1 0 0.274531 -2.498162 0.361767 7 6 0 -1.467471 0.691336 -0.221592 8 1 0 -1.994659 1.241217 0.572246 9 1 0 -1.333346 1.241342 -1.164300 10 6 0 -1.467327 -0.691580 -0.221625 11 1 0 -1.994398 -1.241607 0.572192 12 1 0 -1.333133 -1.241509 -1.164371 13 1 0 0.117003 1.047351 1.502887 14 1 0 0.117167 -1.047322 1.502855 15 1 0 1.812846 -1.222502 -1.100583 16 1 0 1.812610 1.222866 -1.100578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381861 0.000000 3 C 2.421218 2.828504 0.000000 4 C 1.397475 2.421219 1.381857 0.000000 5 H 3.408502 3.916608 1.098884 2.153036 0.000000 6 H 2.153037 1.098885 3.916615 3.408504 4.996387 7 C 3.046900 2.898740 2.119244 2.711273 2.576456 8 H 3.877011 3.569114 2.390837 3.400232 2.602204 9 H 3.333915 3.576719 2.402115 2.764996 2.548034 10 C 2.711256 2.119217 2.898751 3.046882 3.680717 11 H 3.400197 2.390781 3.569133 3.876992 4.379102 12 H 2.765020 2.402146 3.576737 3.333915 4.347168 13 H 2.761617 2.671423 1.100767 2.167779 1.852512 14 H 2.167777 1.100764 2.671414 2.761613 3.727941 15 H 1.101842 2.151703 3.398023 2.152069 4.283713 16 H 2.152067 3.398021 2.151700 1.101842 2.476327 6 7 8 9 10 6 H 0.000000 7 C 3.680731 0.000000 8 H 4.379096 1.100216 0.000000 9 H 4.347187 1.099634 1.858206 0.000000 10 C 2.576461 1.382917 2.154998 2.154710 0.000000 11 H 2.602163 2.154997 2.482823 3.101198 1.100218 12 H 2.548108 2.154709 3.101191 2.482851 1.099636 13 H 3.727953 2.368783 2.315771 3.042208 2.916835 14 H 1.852508 2.916801 3.250115 3.802063 2.368756 15 H 2.476325 3.898189 4.833773 3.996637 3.437146 16 H 4.283712 3.437161 4.158603 3.146656 3.898160 11 12 13 14 15 11 H 0.000000 12 H 1.858204 0.000000 13 H 3.250159 3.802110 0.000000 14 H 2.315726 3.042232 2.094673 0.000000 15 H 4.158563 3.146683 3.847879 3.111897 0.000000 16 H 4.833746 3.996613 3.111900 3.847876 2.445368 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 1.255055 -0.698753 -0.286651 2 6 0 0.383688 -1.414252 0.512297 3 6 0 0.383735 1.414252 0.512293 4 6 0 1.255068 0.698723 -0.286661 5 1 0 0.272219 2.498191 0.370216 6 1 0 0.272177 -2.498197 0.370250 7 6 0 -1.455974 0.691472 -0.252074 8 1 0 -2.000783 1.241415 0.529732 9 1 0 -1.300678 1.241452 -1.191541 10 6 0 -1.455970 -0.691445 -0.252090 11 1 0 -2.000774 -1.241408 0.529708 12 1 0 -1.300717 -1.241399 -1.191583 13 1 0 0.089450 1.047346 1.507514 14 1 0 0.089400 -1.047327 1.507507 15 1 0 1.843041 -1.222711 -1.057233 16 1 0 1.843055 1.222657 -1.057258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764004 3.8584371 2.4541869 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2000085431 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654645104 A.U. after 12 cycles Convg = 0.5048D-08 -V/T = 1.0052 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 0.000007801 0.000007790 -0.000004815 2 6 -0.000010922 -0.000000971 0.000000332 3 6 -0.000015773 0.000001270 0.000003083 4 6 0.000010155 -0.000008770 -0.000005730 5 1 0.000002435 0.000002389 0.000000717 6 1 0.000001214 -0.000001676 -0.000000204 7 6 0.000008208 0.000007281 0.000004195 8 1 -0.000001334 0.000000829 0.000000854 9 1 -0.000002384 0.000000388 -0.000002551 10 6 0.000003637 -0.000009251 0.000004054 11 1 -0.000003021 -0.000000080 -0.000000258 12 1 0.000000109 0.000000044 -0.000000702 13 1 -0.000000039 0.000000127 -0.000000771 14 1 -0.000000136 0.000000576 0.000001839 15 1 0.000000029 0.000000129 -0.000000054 16 1 0.000000021 -0.000000077 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015773 RMS 0.000004648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008651 RMS 0.000001323 Search for a saddle point. Step number 9 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 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03118 0.00068 0.00447 0.00554 0.00711 Eigenvalues --- 0.00756 0.00881 0.01007 0.01103 0.01351 Eigenvalues --- 0.01386 0.01428 0.01486 0.01621 0.01954 Eigenvalues --- 0.02273 0.02358 0.02628 0.02993 0.03749 Eigenvalues --- 0.04154 0.04664 0.04771 0.05158 0.06899 Eigenvalues --- 0.07001 0.08294 0.09880 0.27710 0.28051 Eigenvalues --- 0.31233 0.31494 0.32094 0.32899 0.33630 Eigenvalues --- 0.34066 0.39375 0.40260 0.41628 0.50983 Eigenvalues --- 0.51303 0.71440 Eigenvectors required to have negative eigenvalues: R6 R12 R19 R18 R7 1 0.34053 0.33782 0.22938 0.22557 0.18454 R3 R16 R13 D4 D34 1 0.18074 0.17882 0.16889 0.16877 -0.16772 RFO step: Lambda0=1.569240227D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 0.00001 0.00000 0.00000 0.00000 2.61134 R2 2.64085 0.00000 0.00000 0.00001 0.00001 2.64085 R3 5.12353 0.00000 0.00000 0.00013 0.00013 5.12366 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R6 4.00474 0.00000 0.00000 0.00008 0.00008 4.00482 R7 4.51792 0.00000 0.00000 0.00010 0.00010 4.51802 R8 4.53940 0.00000 0.00000 -0.00001 -0.00001 4.53939 R9 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R10 2.61133 0.00001 0.00000 0.00001 0.00001 2.61134 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R12 4.00479 0.00000 0.00000 0.00006 0.00006 4.00485 R13 4.51803 0.00000 0.00000 0.00001 0.00001 4.51803 R14 4.53934 0.00000 0.00000 0.00006 0.00006 4.53940 R15 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 R16 5.12356 0.00000 0.00000 0.00011 0.00011 5.12368 R17 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R18 4.86880 0.00000 0.00000 0.00014 0.00014 4.86894 R19 4.86881 0.00000 0.00000 0.00007 0.00007 4.86888 R20 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R21 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R22 2.61333 0.00001 0.00000 -0.00001 -0.00001 2.61333 R23 4.47635 0.00000 0.00000 -0.00009 -0.00009 4.47626 R24 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R25 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R26 4.47630 0.00000 0.00000 -0.00002 -0.00002 4.47628 A1 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A3 1.56811 0.00000 0.00000 0.00001 0.00001 1.56812 A4 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A5 2.14574 0.00000 0.00000 0.00002 0.00002 2.14576 A6 2.09439 0.00000 0.00000 0.00000 0.00000 2.09438 A7 2.20892 0.00000 0.00000 0.00002 0.00002 2.20893 A8 1.56560 0.00000 0.00000 0.00004 0.00004 1.56564 A9 2.11614 0.00000 0.00000 0.00000 0.00000 2.11615 A10 1.54184 0.00000 0.00000 0.00002 0.00002 1.54185 A11 1.47880 0.00000 0.00000 -0.00001 -0.00001 1.47879 A12 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 A13 0.79625 0.00000 0.00000 -0.00001 -0.00001 0.79624 A14 1.26891 0.00000 0.00000 -0.00005 -0.00005 1.26886 A15 2.01512 0.00000 0.00000 -0.00005 -0.00005 2.01507 A16 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A17 2.20890 0.00000 0.00000 0.00003 0.00003 2.20893 A18 1.56560 0.00000 0.00000 0.00003 0.00003 1.56563 A19 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A20 1.54183 0.00000 0.00000 0.00004 0.00004 1.54187 A21 1.47876 0.00000 0.00000 0.00006 0.00006 1.47881 A22 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A23 0.79625 0.00000 0.00000 -0.00001 -0.00001 0.79624 A24 1.26890 0.00000 0.00000 -0.00006 -0.00006 1.26884 A25 2.01512 0.00000 0.00000 -0.00008 -0.00008 2.01504 A26 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A27 1.56811 0.00000 0.00000 -0.00001 -0.00001 1.56810 A28 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A29 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A30 2.14574 0.00000 0.00000 0.00003 0.00003 2.14577 A31 1.91884 0.00000 0.00000 0.00001 0.00001 1.91884 A32 0.83726 0.00000 0.00000 -0.00002 -0.00002 0.83724 A33 2.09771 0.00000 0.00000 -0.00004 -0.00004 2.09767 A34 1.41674 0.00000 0.00000 0.00001 0.00001 1.41675 A35 1.57347 0.00000 0.00000 0.00002 0.00002 1.57348 A36 0.87202 0.00000 0.00000 -0.00001 -0.00001 0.87201 A37 1.37964 0.00000 0.00000 -0.00002 -0.00002 1.37962 A38 1.32935 0.00000 0.00000 0.00002 0.00002 1.32938 A39 2.34794 0.00000 0.00000 -0.00001 -0.00001 2.34792 A40 0.76356 0.00000 0.00000 -0.00001 -0.00001 0.76355 A41 2.01200 0.00000 0.00000 0.00000 0.00000 2.01199 A42 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A43 1.28713 0.00000 0.00000 -0.00002 -0.00002 1.28711 A44 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A45 2.05709 0.00000 0.00000 0.00002 0.00002 2.05710 A46 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A47 0.83726 0.00000 0.00000 -0.00002 -0.00002 0.83724 A48 1.57349 0.00000 0.00000 -0.00001 -0.00001 1.57348 A49 2.09769 0.00000 0.00000 0.00000 0.00000 2.09768 A50 1.41677 0.00000 0.00000 -0.00002 -0.00002 1.41676 A51 0.87202 0.00000 0.00000 -0.00001 -0.00001 0.87201 A52 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91884 A53 2.34795 0.00000 0.00000 -0.00002 -0.00002 2.34793 A54 1.37960 0.00000 0.00000 0.00003 0.00003 1.37962 A55 1.32942 0.00000 0.00000 -0.00004 -0.00004 1.32937 A56 0.76356 0.00000 0.00000 0.00000 0.00000 0.76356 A57 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A58 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A59 1.72160 0.00000 0.00000 0.00001 0.00001 1.72161 A60 2.01199 0.00000 0.00000 0.00001 0.00001 2.01199 A61 1.28711 0.00000 0.00000 0.00000 0.00000 1.28712 A62 2.05715 0.00000 0.00000 -0.00004 -0.00004 2.05711 D1 2.95124 0.00000 0.00000 0.00001 0.00001 2.95125 D2 0.98356 0.00000 0.00000 -0.00003 -0.00003 0.98354 D3 1.48974 0.00000 0.00000 0.00000 0.00000 1.48974 D4 -0.60422 0.00000 0.00000 0.00003 0.00003 -0.60419 D5 -0.01124 0.00000 0.00000 0.00000 0.00000 -0.01124 D6 -1.97892 0.00000 0.00000 -0.00003 -0.00003 -1.97895 D7 -1.47274 0.00000 0.00000 -0.00001 -0.00001 -1.47275 D8 2.71648 0.00000 0.00000 0.00002 0.00002 2.71650 D9 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D10 -0.72931 0.00000 0.00000 0.00000 0.00000 -0.72931 D11 -2.96465 0.00000 0.00000 -0.00003 -0.00003 -2.96468 D12 0.72934 0.00000 0.00000 -0.00004 -0.00004 0.72930 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -2.23533 0.00000 0.00000 -0.00005 -0.00005 -2.23537 D15 2.96468 0.00000 0.00000 -0.00002 -0.00002 2.96466 D16 2.23535 0.00000 0.00000 0.00001 0.00001 2.23536 D17 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D18 -2.79823 0.00000 0.00000 -0.00001 -0.00001 -2.79824 D19 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D20 -2.18937 0.00000 0.00000 0.00003 0.00003 -2.18935 D21 2.10098 0.00000 0.00000 0.00003 0.00003 2.10101 D22 -1.76601 0.00000 0.00000 0.00000 0.00000 -1.76600 D23 1.31387 0.00000 0.00000 -0.00002 -0.00002 1.31385 D24 -2.17110 0.00000 0.00000 0.00002 0.00002 -2.17109 D25 1.92273 0.00000 0.00000 0.00002 0.00002 1.92274 D26 -0.07011 0.00000 0.00000 0.00002 0.00002 -0.07008 D27 2.34609 0.00000 0.00000 -0.00001 -0.00001 2.34609 D28 -2.95121 0.00000 0.00000 -0.00004 -0.00004 -2.95125 D29 0.01128 0.00000 0.00000 -0.00004 -0.00004 0.01124 D30 -0.98356 0.00000 0.00000 0.00004 0.00004 -0.98352 D31 1.97893 0.00000 0.00000 0.00004 0.00004 1.97897 D32 -1.48976 0.00000 0.00000 0.00004 0.00004 -1.48972 D33 1.47273 0.00000 0.00000 0.00004 0.00004 1.47277 D34 0.60421 0.00000 0.00000 -0.00003 -0.00003 0.60418 D35 -2.71648 0.00000 0.00000 -0.00003 -0.00003 -2.71651 D36 2.79823 0.00000 0.00000 0.00001 0.00001 2.79824 D37 2.18933 0.00000 0.00000 0.00003 0.00003 2.18936 D38 -2.10103 0.00000 0.00000 0.00003 0.00003 -2.10100 D39 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D40 1.76601 0.00000 0.00000 0.00001 0.00001 1.76601 D41 -1.31387 0.00000 0.00000 0.00001 0.00001 -1.31386 D42 -1.92277 0.00000 0.00000 0.00004 0.00004 -1.92274 D43 0.07005 0.00000 0.00000 0.00004 0.00004 0.07009 D44 2.17106 0.00000 0.00000 0.00003 0.00003 2.17110 D45 -2.34610 0.00000 0.00000 0.00001 0.00001 -2.34608 D46 -0.40652 0.00000 0.00000 0.00000 0.00000 -0.40653 D47 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D48 -0.04810 0.00000 0.00000 -0.00005 -0.00005 -0.04816 D49 1.78563 0.00000 0.00000 -0.00001 -0.00001 1.78562 D50 -1.80080 0.00000 0.00000 0.00003 0.00003 -1.80077 D51 0.45635 0.00000 0.00000 -0.00002 -0.00002 0.45633 D52 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D53 0.40656 0.00000 0.00000 -0.00004 -0.00004 0.40652 D54 0.35843 0.00000 0.00000 -0.00006 -0.00006 0.35837 D55 2.19217 0.00000 0.00000 -0.00002 -0.00002 2.19214 D56 -1.39427 0.00000 0.00000 0.00002 0.00002 -1.39425 D57 0.86289 0.00000 0.00000 -0.00003 -0.00003 0.86285 D58 -0.35836 0.00000 0.00000 -0.00002 -0.00002 -0.35838 D59 0.04819 0.00000 0.00000 -0.00005 -0.00005 0.04814 D60 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D61 1.83379 0.00000 0.00000 -0.00003 -0.00003 1.83376 D62 -1.75264 0.00000 0.00000 0.00001 0.00001 -1.75263 D63 0.50451 0.00000 0.00000 -0.00004 -0.00004 0.50448 D64 -2.19216 0.00000 0.00000 0.00002 0.00002 -2.19214 D65 -1.78561 0.00000 0.00000 -0.00001 -0.00001 -1.78562 D66 -1.83374 0.00000 0.00000 -0.00003 -0.00003 -1.83377 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D68 2.69675 0.00000 0.00000 0.00005 0.00005 2.69680 D69 -1.32929 0.00000 0.00000 0.00000 0.00000 -1.32928 D70 1.39423 0.00000 0.00000 0.00001 0.00001 1.39424 D71 1.80078 0.00000 0.00000 -0.00002 -0.00002 1.80076 D72 1.75265 0.00000 0.00000 -0.00004 -0.00004 1.75261 D73 -2.69680 0.00000 0.00000 0.00000 0.00000 -2.69680 D74 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D75 2.25710 0.00000 0.00000 -0.00001 -0.00001 2.25709 D76 -0.86285 0.00000 0.00000 -0.00001 -0.00001 -0.86286 D77 -0.45630 0.00000 0.00000 -0.00004 -0.00004 -0.45634 D78 -0.50443 0.00000 0.00000 -0.00006 -0.00006 -0.50449 D79 1.32930 0.00000 0.00000 -0.00002 -0.00002 1.32929 D80 -2.25713 0.00000 0.00000 0.00002 0.00002 -2.25711 D81 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-2.066231D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,10) 2.7113 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1192 -DE/DX = 0.0 ! ! R7 R(2,11) 2.3908 -DE/DX = 0.0 ! ! R8 R(2,12) 2.4021 -DE/DX = 0.0 ! ! R9 R(2,14) 1.1008 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R11 R(3,5) 1.0989 -DE/DX = 0.0 ! ! R12 R(3,7) 2.1192 -DE/DX = 0.0 ! ! R13 R(3,8) 2.3908 -DE/DX = 0.0 ! ! R14 R(3,9) 2.4021 -DE/DX = 0.0 ! ! R15 R(3,13) 1.1008 -DE/DX = 0.0 ! ! R16 R(4,7) 2.7113 -DE/DX = 0.0 ! ! R17 R(4,16) 1.1018 -DE/DX = 0.0 ! ! R18 R(5,7) 2.5765 -DE/DX = 0.0 ! ! R19 R(6,10) 2.5765 -DE/DX = 0.0 ! ! R20 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R21 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R22 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R23 R(7,13) 2.3688 -DE/DX = 0.0 ! ! R24 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R25 R(10,12) 1.0996 -DE/DX = 0.0 ! ! R26 R(10,14) 2.3688 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1841 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.6451 -DE/DX = 0.0 ! ! A3 A(4,1,10) 89.8461 -DE/DX = 0.0 ! ! A4 A(4,1,15) 118.3932 -DE/DX = 0.0 ! ! A5 A(10,1,15) 122.942 -DE/DX = 0.0 ! ! A6 A(1,2,6) 119.9995 -DE/DX = 0.0 ! ! A7 A(1,2,11) 126.5615 -DE/DX = 0.0 ! ! A8 A(1,2,12) 89.7022 -DE/DX = 0.0 ! ! A9 A(1,2,14) 121.2461 -DE/DX = 0.0 ! ! A10 A(6,2,11) 88.3409 -DE/DX = 0.0 ! ! A11 A(6,2,12) 84.729 -DE/DX = 0.0 ! ! A12 A(6,2,14) 114.7428 -DE/DX = 0.0 ! ! A13 A(11,2,12) 45.6218 -DE/DX = 0.0 ! ! A14 A(11,2,14) 72.703 -DE/DX = 0.0 ! ! A15 A(12,2,14) 115.4577 -DE/DX = 0.0 ! ! A16 A(4,3,5) 119.9997 -DE/DX = 0.0 ! ! A17 A(4,3,8) 126.5604 -DE/DX = 0.0 ! ! A18 A(4,3,9) 89.7024 -DE/DX = 0.0 ! ! A19 A(4,3,13) 121.2463 -DE/DX = 0.0 ! ! A20 A(5,3,8) 88.3404 -DE/DX = 0.0 ! ! A21 A(5,3,9) 84.7265 -DE/DX = 0.0 ! ! A22 A(5,3,13) 114.7431 -DE/DX = 0.0 ! ! A23 A(8,3,9) 45.6216 -DE/DX = 0.0 ! ! A24 A(8,3,13) 72.7027 -DE/DX = 0.0 ! ! A25 A(9,3,13) 115.458 -DE/DX = 0.0 ! ! A26 A(1,4,3) 121.1843 -DE/DX = 0.0 ! ! A27 A(1,4,7) 89.8462 -DE/DX = 0.0 ! ! A28 A(1,4,16) 118.393 -DE/DX = 0.0 ! ! A29 A(3,4,16) 119.6452 -DE/DX = 0.0 ! ! A30 A(7,4,16) 122.9419 -DE/DX = 0.0 ! ! A31 A(3,7,10) 109.9413 -DE/DX = 0.0 ! ! A32 A(4,7,5) 47.9715 -DE/DX = 0.0 ! ! A33 A(4,7,8) 120.19 -DE/DX = 0.0 ! ! A34 A(4,7,9) 81.1731 -DE/DX = 0.0 ! ! A35 A(4,7,10) 90.1531 -DE/DX = 0.0 ! ! A36 A(4,7,13) 49.9629 -DE/DX = 0.0 ! ! A37 A(5,7,8) 79.0476 -DE/DX = 0.0 ! ! A38 A(5,7,9) 76.1663 -DE/DX = 0.0 ! ! A39 A(5,7,10) 134.5268 -DE/DX = 0.0 ! ! A40 A(5,7,13) 43.7487 -DE/DX = 0.0 ! ! A41 A(8,7,9) 115.2789 -DE/DX = 0.0 ! ! A42 A(8,7,10) 119.9908 -DE/DX = 0.0 ! ! A43 A(8,7,13) 73.7472 -DE/DX = 0.0 ! ! A44 A(9,7,10) 120.0091 -DE/DX = 0.0 ! ! A45 A(9,7,13) 117.8625 -DE/DX = 0.0 ! ! A46 A(10,7,13) 98.641 -DE/DX = 0.0 ! ! A47 A(1,10,6) 47.9716 -DE/DX = 0.0 ! ! A48 A(1,10,7) 90.1546 -DE/DX = 0.0 ! ! A49 A(1,10,11) 120.1885 -DE/DX = 0.0 ! ! A50 A(1,10,12) 81.1752 -DE/DX = 0.0 ! ! A51 A(1,10,14) 49.9633 -DE/DX = 0.0 ! ! A52 A(2,10,7) 109.9421 -DE/DX = 0.0 ! ! A53 A(6,10,7) 134.5276 -DE/DX = 0.0 ! ! A54 A(6,10,11) 79.0451 -DE/DX = 0.0 ! ! A55 A(6,10,12) 76.17 -DE/DX = 0.0 ! ! A56 A(6,10,14) 43.7487 -DE/DX = 0.0 ! ! A57 A(7,10,11) 119.9906 -DE/DX = 0.0 ! ! A58 A(7,10,12) 120.0089 -DE/DX = 0.0 ! ! A59 A(7,10,14) 98.6404 -DE/DX = 0.0 ! ! A60 A(11,10,12) 115.2784 -DE/DX = 0.0 ! ! A61 A(11,10,14) 73.746 -DE/DX = 0.0 ! ! A62 A(12,10,14) 117.8661 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 169.0937 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 56.3541 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) 85.356 -DE/DX = 0.0 ! ! D4 D(4,1,2,14) -34.6193 -DE/DX = 0.0 ! ! D5 D(15,1,2,6) -0.644 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -113.3837 -DE/DX = 0.0 ! ! D7 D(15,1,2,12) -84.3817 -DE/DX = 0.0 ! ! D8 D(15,1,2,14) 155.643 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0012 -DE/DX = 0.0 ! ! D10 D(2,1,4,7) -41.7865 -DE/DX = 0.0 ! ! D11 D(2,1,4,16) -169.862 -DE/DX = 0.0 ! ! D12 D(10,1,4,3) 41.7883 -DE/DX = 0.0 ! ! D13 D(10,1,4,7) 0.0005 -DE/DX = 0.0 ! ! D14 D(10,1,4,16) -128.0749 -DE/DX = 0.0 ! ! D15 D(15,1,4,3) 169.8639 -DE/DX = 0.0 ! ! D16 D(15,1,4,7) 128.0762 -DE/DX = 0.0 ! ! D17 D(15,1,4,16) 0.0007 -DE/DX = 0.0 ! ! D18 D(4,1,10,6) -160.3266 -DE/DX = 0.0 ! ! D19 D(4,1,10,7) -0.0011 -DE/DX = 0.0 ! ! D20 D(4,1,10,11) -125.4417 -DE/DX = 0.0 ! ! D21 D(4,1,10,12) 120.3774 -DE/DX = 0.0 ! ! D22 D(4,1,10,14) -101.1847 -DE/DX = 0.0 ! ! D23 D(15,1,10,6) 75.2793 -DE/DX = 0.0 ! ! D24 D(15,1,10,7) -124.3951 -DE/DX = 0.0 ! ! D25 D(15,1,10,11) 110.1642 -DE/DX = 0.0 ! ! D26 D(15,1,10,12) -4.0167 -DE/DX = 0.0 ! ! D27 D(15,1,10,14) 134.4212 -DE/DX = 0.0 ! ! D28 D(5,3,4,1) -169.0919 -DE/DX = 0.0 ! ! D29 D(5,3,4,16) 0.6463 -DE/DX = 0.0 ! ! D30 D(8,3,4,1) -56.3538 -DE/DX = 0.0 ! ! D31 D(8,3,4,16) 113.3844 -DE/DX = 0.0 ! ! D32 D(9,3,4,1) -85.3571 -DE/DX = 0.0 ! ! D33 D(9,3,4,16) 84.3811 -DE/DX = 0.0 ! ! D34 D(13,3,4,1) 34.6187 -DE/DX = 0.0 ! ! D35 D(13,3,4,16) -155.643 -DE/DX = 0.0 ! ! D36 D(1,4,7,5) 160.3268 -DE/DX = 0.0 ! ! D37 D(1,4,7,8) 125.4394 -DE/DX = 0.0 ! ! D38 D(1,4,7,9) -120.3802 -DE/DX = 0.0 ! ! D39 D(1,4,7,10) -0.0011 -DE/DX = 0.0 ! ! D40 D(1,4,7,13) 101.1847 -DE/DX = 0.0 ! ! D41 D(16,4,7,5) -75.2793 -DE/DX = 0.0 ! ! D42 D(16,4,7,8) -110.1667 -DE/DX = 0.0 ! ! D43 D(16,4,7,9) 4.0137 -DE/DX = 0.0 ! ! D44 D(16,4,7,10) 124.3929 -DE/DX = 0.0 ! ! D45 D(16,4,7,13) -134.4214 -DE/DX = 0.0 ! ! D46 D(3,7,10,1) -23.2922 -DE/DX = 0.0 ! ! D47 D(3,7,10,2) 0.0016 -DE/DX = 0.0 ! ! D48 D(3,7,10,6) -2.7561 -DE/DX = 0.0 ! ! D49 D(3,7,10,11) 102.3091 -DE/DX = 0.0 ! ! D50 D(3,7,10,12) -103.1783 -DE/DX = 0.0 ! ! D51 D(3,7,10,14) 26.147 -DE/DX = 0.0 ! ! D52 D(4,7,10,1) 0.0005 -DE/DX = 0.0 ! ! D53 D(4,7,10,2) 23.2943 -DE/DX = 0.0 ! ! D54 D(4,7,10,6) 20.5366 -DE/DX = 0.0 ! ! D55 D(4,7,10,11) 125.6019 -DE/DX = 0.0 ! ! D56 D(4,7,10,12) -79.8856 -DE/DX = 0.0 ! ! D57 D(4,7,10,14) 49.4397 -DE/DX = 0.0 ! ! D58 D(5,7,10,1) -20.5327 -DE/DX = 0.0 ! ! D59 D(5,7,10,2) 2.7611 -DE/DX = 0.0 ! ! D60 D(5,7,10,6) 0.0034 -DE/DX = 0.0 ! ! D61 D(5,7,10,11) 105.0686 -DE/DX = 0.0 ! ! D62 D(5,7,10,12) -100.4188 -DE/DX = 0.0 ! ! D63 D(5,7,10,14) 28.9065 -DE/DX = 0.0 ! ! D64 D(8,7,10,1) -125.6016 -DE/DX = 0.0 ! ! D65 D(8,7,10,2) -102.3078 -DE/DX = 0.0 ! ! D66 D(8,7,10,6) -105.0656 -DE/DX = 0.0 ! ! D67 D(8,7,10,11) -0.0003 -DE/DX = 0.0 ! ! D68 D(8,7,10,12) 154.5122 -DE/DX = 0.0 ! ! D69 D(8,7,10,14) -76.1625 -DE/DX = 0.0 ! ! D70 D(9,7,10,1) 79.8833 -DE/DX = 0.0 ! ! D71 D(9,7,10,2) 103.1771 -DE/DX = 0.0 ! ! D72 D(9,7,10,6) 100.4194 -DE/DX = 0.0 ! ! D73 D(9,7,10,11) -154.5154 -DE/DX = 0.0 ! ! D74 D(9,7,10,12) -0.0028 -DE/DX = 0.0 ! ! D75 D(9,7,10,14) 129.3225 -DE/DX = 0.0 ! ! D76 D(13,7,10,1) -49.4379 -DE/DX = 0.0 ! ! D77 D(13,7,10,2) -26.1441 -DE/DX = 0.0 ! ! D78 D(13,7,10,6) -28.9018 -DE/DX = 0.0 ! ! D79 D(13,7,10,11) 76.1634 -DE/DX = 0.0 ! ! D80 D(13,7,10,12) -129.324 -DE/DX = 0.0 ! ! D81 D(13,7,10,14) 0.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242242 -0.698611 -0.316998 2 6 0 0.389091 -1.414208 0.501290 3 6 0 0.388850 1.414296 0.501319 4 6 0 1.242112 0.698864 -0.316990 5 1 0 0.274064 2.498225 0.361792 6 1 0 0.274531 -2.498162 0.361767 7 6 0 -1.467471 0.691336 -0.221592 8 1 0 -1.994659 1.241217 0.572246 9 1 0 -1.333346 1.241342 -1.164300 10 6 0 -1.467327 -0.691580 -0.221625 11 1 0 -1.994398 -1.241607 0.572192 12 1 0 -1.333133 -1.241509 -1.164371 13 1 0 0.117003 1.047351 1.502887 14 1 0 0.117167 -1.047322 1.502855 15 1 0 1.812846 -1.222502 -1.100583 16 1 0 1.812610 1.222866 -1.100578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381861 0.000000 3 C 2.421218 2.828504 0.000000 4 C 1.397475 2.421219 1.381857 0.000000 5 H 3.408502 3.916608 1.098884 2.153036 0.000000 6 H 2.153037 1.098885 3.916615 3.408504 4.996387 7 C 3.046900 2.898740 2.119244 2.711273 2.576456 8 H 3.877011 3.569114 2.390837 3.400232 2.602204 9 H 3.333915 3.576719 2.402115 2.764996 2.548034 10 C 2.711256 2.119217 2.898751 3.046882 3.680717 11 H 3.400197 2.390781 3.569133 3.876992 4.379102 12 H 2.765020 2.402146 3.576737 3.333915 4.347168 13 H 2.761617 2.671423 1.100767 2.167779 1.852512 14 H 2.167777 1.100764 2.671414 2.761613 3.727941 15 H 1.101842 2.151703 3.398023 2.152069 4.283713 16 H 2.152067 3.398021 2.151700 1.101842 2.476327 6 7 8 9 10 6 H 0.000000 7 C 3.680731 0.000000 8 H 4.379096 1.100216 0.000000 9 H 4.347187 1.099634 1.858206 0.000000 10 C 2.576461 1.382917 2.154998 2.154710 0.000000 11 H 2.602163 2.154997 2.482823 3.101198 1.100218 12 H 2.548108 2.154709 3.101191 2.482851 1.099636 13 H 3.727953 2.368783 2.315771 3.042208 2.916835 14 H 1.852508 2.916801 3.250115 3.802063 2.368756 15 H 2.476325 3.898189 4.833773 3.996637 3.437146 16 H 4.283712 3.437161 4.158603 3.146656 3.898160 11 12 13 14 15 11 H 0.000000 12 H 1.858204 0.000000 13 H 3.250159 3.802110 0.000000 14 H 2.315726 3.042232 2.094673 0.000000 15 H 4.158563 3.146683 3.847879 3.111897 0.000000 16 H 4.833746 3.996613 3.111900 3.847876 2.445368 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 1.255055 -0.698753 -0.286651 2 6 0 0.383688 -1.414252 0.512297 3 6 0 0.383735 1.414252 0.512293 4 6 0 1.255068 0.698723 -0.286661 5 1 0 0.272219 2.498191 0.370216 6 1 0 0.272177 -2.498197 0.370250 7 6 0 -1.455974 0.691472 -0.252074 8 1 0 -2.000783 1.241415 0.529732 9 1 0 -1.300678 1.241452 -1.191541 10 6 0 -1.455970 -0.691445 -0.252090 11 1 0 -2.000774 -1.241408 0.529708 12 1 0 -1.300717 -1.241399 -1.191583 13 1 0 0.089450 1.047346 1.507514 14 1 0 0.089400 -1.047327 1.507507 15 1 0 1.843041 -1.222711 -1.057233 16 1 0 1.843055 1.222657 -1.057258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764004 3.8584371 2.4541869 ********************************************************************** 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) Virtual (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 -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165125 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169132 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169135 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165124 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897616 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897616 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.212140 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895379 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891997 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212134 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895380 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891997 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890072 0.000000 0.000000 0.000000 14 H 0.000000 0.890073 0.000000 0.000000 15 H 0.000000 0.000000 0.878539 0.000000 16 H 0.000000 0.000000 0.000000 0.878540 Mulliken atomic charges: 1 1 C -0.165125 2 C -0.169132 3 C -0.169135 4 C -0.165124 5 H 0.102384 6 H 0.102384 7 C -0.212140 8 H 0.104621 9 H 0.108003 10 C -0.212134 11 H 0.104620 12 H 0.108003 13 H 0.109928 14 H 0.109927 15 H 0.121461 16 H 0.121460 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043664 2 C 0.043178 3 C 0.043177 4 C -0.043664 7 C 0.000484 10 C 0.000488 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.422000085431D+02 E-N=-2.403676462769D+02 KE=-2.140089647218D+01 1|1|UNPC-CHWS-LAP69|FTS|RAM1|ZDO|C6H10|MTS110|01-Nov-2012|0||# opt=(ca lcfc,ts,noeigen) am1||MS_DA_TS_AM1_OPT||0,1|C,1.2422417339,-0.69861115 43,-0.3169975481|C,0.3890905204,-1.4142075502,0.5012898722|C,0.3888495 485,1.414296411,0.5013187529|C,1.242112191,0.6988641192,-0.3169901873| H,0.2740637497,2.4982253393,0.3617919371|H,0.2745313599,-2.4981619347, 0.3617669634|C,-1.467471025,0.69133644,-0.2215917036|H,-1.9946594249,1 .241216603,0.57224617|H,-1.3333460548,1.241341895,-1.1642999804|C,-1.4 673267591,-0.6915802388,-0.2216250339|H,-1.9943980846,-1.2416065856,0. 5721923097|H,-1.3331330955,-1.2415094752,-1.1643707795|H,0.1170030045, 1.0473513275,1.502887034|H,0.1171665323,-1.0473215447,1.5028554047|H,1 .8128455678,-1.2225017816,-1.1005827183|H,1.8126102359,1.2228661302,-1 .100578493||Version=EM64W-G09RevC.01|State=1-A|HF=0.1116546|RMSD=5.048 e-009|RMSF=4.648e-006|Dipole=-0.2136505,-0.000026,0.0546156|PG=C01 [X( C6H10)]||@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 14:02:04 2012.