Entering Link 1 = C:\G09W\l1.exe PID= 4436. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Nov-2011 ****************************************** %chk=D:\3rdyearlab\diels_ts_optimised.chk --------------------------------------------- # opt=(ts,modredundant) am1 geom=connectivity --------------------------------------------- 1/5=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=1,14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.18666 0.7968 -0.29166 C -0.31062 1.44816 0.52156 C -0.52898 -1.3989 0.51731 C -1.29348 -0.6196 -0.29461 H -1.71403 1.34362 -1.09022 H -1.89615 -1.07742 -1.09603 H -0.49429 -2.48882 0.38406 H -0.11737 2.52247 0.39522 C 1.43579 -0.77875 -0.25411 H 1.87327 -1.38209 0.55425 H 1.17744 -1.33154 -1.16818 C 1.52928 0.57746 -0.2528 H 2.05423 1.11133 0.55291 H 1.35626 1.16023 -1.16878 H 0.0213 1.03111 1.48409 H -0.13266 -1.03988 1.4785 The following ModRedundant input section has been read: B 2 12 D B 3 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3613 estimate D2E/DX2 ! ! R2 R(1,4) 1.4204 estimate D2E/DX2 ! ! R3 R(1,5) 1.1022 estimate D2E/DX2 ! ! R4 R(1,12) 2.7251 estimate D2E/DX2 ! ! R5 R(1,14) 2.7144 estimate D2E/DX2 ! ! R6 R(2,8) 1.0988 estimate D2E/DX2 ! ! R7 R(2,12) 2.1778 calc D2E/DXDY, step= 0.0026 ! ! R8 R(2,13) 2.3889 estimate D2E/DX2 ! ! R9 R(2,14) 2.3914 estimate D2E/DX2 ! ! R10 R(2,15) 1.1003 estimate D2E/DX2 ! ! R11 R(3,4) 1.3605 estimate D2E/DX2 ! ! R12 R(3,7) 1.0986 estimate D2E/DX2 ! ! R13 R(3,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R14 R(3,10) 2.4026 estimate D2E/DX2 ! ! R15 R(3,11) 2.3994 estimate D2E/DX2 ! ! R16 R(3,16) 1.0999 estimate D2E/DX2 ! ! R17 R(4,6) 1.1023 estimate D2E/DX2 ! ! R18 R(4,9) 2.7342 estimate D2E/DX2 ! ! R19 R(4,11) 2.7158 estimate D2E/DX2 ! ! R20 R(7,9) 2.6565 estimate D2E/DX2 ! ! R21 R(8,12) 2.6295 estimate D2E/DX2 ! ! R22 R(9,10) 1.0995 estimate D2E/DX2 ! ! R23 R(9,11) 1.099 estimate D2E/DX2 ! ! R24 R(9,12) 1.3594 estimate D2E/DX2 ! ! R25 R(9,16) 2.3516 estimate D2E/DX2 ! ! R26 R(12,13) 1.0999 estimate D2E/DX2 ! ! R27 R(12,14) 1.0994 estimate D2E/DX2 ! ! R28 R(12,15) 2.3445 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.7885 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.2221 estimate D2E/DX2 ! ! A3 A(4,1,5) 117.208 estimate D2E/DX2 ! ! A4 A(4,1,12) 89.6975 estimate D2E/DX2 ! ! A5 A(4,1,14) 101.7296 estimate D2E/DX2 ! ! A6 A(5,1,12) 121.8122 estimate D2E/DX2 ! ! A7 A(5,1,14) 98.4937 estimate D2E/DX2 ! ! A8 A(1,2,8) 120.8177 estimate D2E/DX2 ! ! A9 A(1,2,13) 125.2705 estimate D2E/DX2 ! ! A10 A(1,2,15) 122.3698 estimate D2E/DX2 ! ! A11 A(8,2,13) 88.0094 estimate D2E/DX2 ! ! A12 A(8,2,14) 85.0585 estimate D2E/DX2 ! ! A13 A(8,2,15) 114.7159 estimate D2E/DX2 ! ! A14 A(13,2,14) 45.7561 estimate D2E/DX2 ! ! A15 A(13,2,15) 68.6811 estimate D2E/DX2 ! ! A16 A(14,2,15) 111.251 estimate D2E/DX2 ! ! A17 A(4,3,7) 120.9066 estimate D2E/DX2 ! ! A18 A(4,3,10) 124.542 estimate D2E/DX2 ! ! A19 A(4,3,16) 122.4805 estimate D2E/DX2 ! ! A20 A(7,3,10) 88.6952 estimate D2E/DX2 ! ! A21 A(7,3,11) 85.4221 estimate D2E/DX2 ! ! A22 A(7,3,16) 114.7362 estimate D2E/DX2 ! ! A23 A(10,3,11) 45.5352 estimate D2E/DX2 ! ! A24 A(10,3,16) 67.915 estimate D2E/DX2 ! ! A25 A(11,3,16) 110.3918 estimate D2E/DX2 ! ! A26 A(1,4,3) 121.8483 estimate D2E/DX2 ! ! A27 A(1,4,6) 117.1792 estimate D2E/DX2 ! ! A28 A(1,4,9) 89.0225 estimate D2E/DX2 ! ! A29 A(1,4,11) 101.1659 estimate D2E/DX2 ! ! A30 A(3,4,6) 120.2126 estimate D2E/DX2 ! ! A31 A(6,4,9) 122.1638 estimate D2E/DX2 ! ! A32 A(6,4,11) 98.8994 estimate D2E/DX2 ! ! A33 A(3,9,12) 110.0169 estimate D2E/DX2 ! ! A34 A(4,9,7) 46.8257 estimate D2E/DX2 ! ! A35 A(4,9,10) 116.1044 estimate D2E/DX2 ! ! A36 A(4,9,12) 90.6071 estimate D2E/DX2 ! ! A37 A(4,9,16) 49.5802 estimate D2E/DX2 ! ! A38 A(7,9,10) 76.0673 estimate D2E/DX2 ! ! A39 A(7,9,11) 72.8555 estimate D2E/DX2 ! ! A40 A(7,9,12) 133.7847 estimate D2E/DX2 ! ! A41 A(7,9,16) 42.8559 estimate D2E/DX2 ! ! A42 A(10,9,11) 115.4053 estimate D2E/DX2 ! ! A43 A(10,9,12) 121.2903 estimate D2E/DX2 ! ! A44 A(10,9,16) 70.291 estimate D2E/DX2 ! ! A45 A(11,9,12) 121.2494 estimate D2E/DX2 ! ! A46 A(11,9,16) 113.587 estimate D2E/DX2 ! ! A47 A(12,9,16) 98.9711 estimate D2E/DX2 ! ! A48 A(1,12,8) 47.1453 estimate D2E/DX2 ! ! A49 A(1,12,9) 90.6728 estimate D2E/DX2 ! ! A50 A(1,12,13) 116.5547 estimate D2E/DX2 ! ! A51 A(1,12,15) 49.7545 estimate D2E/DX2 ! ! A52 A(2,12,9) 109.9438 estimate D2E/DX2 ! ! A53 A(8,12,9) 134.035 estimate D2E/DX2 ! ! A54 A(8,12,13) 76.0733 estimate D2E/DX2 ! ! A55 A(8,12,14) 73.4211 estimate D2E/DX2 ! ! A56 A(8,12,15) 43.2406 estimate D2E/DX2 ! ! A57 A(9,12,13) 121.1829 estimate D2E/DX2 ! ! A58 A(9,12,14) 121.1457 estimate D2E/DX2 ! ! A59 A(9,12,15) 98.5993 estimate D2E/DX2 ! ! A60 A(13,12,14) 115.3508 estimate D2E/DX2 ! ! A61 A(13,12,15) 70.7537 estimate D2E/DX2 ! ! A62 A(14,12,15) 114.4222 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 169.6124 estimate D2E/DX2 ! ! D2 D(4,1,2,13) 57.7503 estimate D2E/DX2 ! ! D3 D(4,1,2,15) -27.7242 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 0.021 estimate D2E/DX2 ! ! D5 D(5,1,2,13) -111.8411 estimate D2E/DX2 ! ! D6 D(5,1,2,15) 162.6844 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.1862 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -169.8421 estimate D2E/DX2 ! ! D9 D(2,1,4,9) -43.7033 estimate D2E/DX2 ! ! D10 D(2,1,4,11) -63.6648 estimate D2E/DX2 ! ! D11 D(5,1,4,3) 170.0765 estimate D2E/DX2 ! ! D12 D(5,1,4,6) 0.0482 estimate D2E/DX2 ! ! D13 D(5,1,4,9) 126.1871 estimate D2E/DX2 ! ! D14 D(5,1,4,11) 106.2255 estimate D2E/DX2 ! ! D15 D(12,1,4,3) 43.9185 estimate D2E/DX2 ! ! D16 D(12,1,4,6) -126.1097 estimate D2E/DX2 ! ! D17 D(12,1,4,9) 0.0291 estimate D2E/DX2 ! ! D18 D(12,1,4,11) -19.9324 estimate D2E/DX2 ! ! D19 D(14,1,4,3) 64.0332 estimate D2E/DX2 ! ! D20 D(14,1,4,6) -105.9951 estimate D2E/DX2 ! ! D21 D(14,1,4,9) 20.1438 estimate D2E/DX2 ! ! D22 D(14,1,4,11) 0.1822 estimate D2E/DX2 ! ! D23 D(4,1,12,8) -159.671 estimate D2E/DX2 ! ! D24 D(4,1,12,9) -0.0585 estimate D2E/DX2 ! ! D25 D(4,1,12,13) -125.8434 estimate D2E/DX2 ! ! D26 D(4,1,12,15) -100.7761 estimate D2E/DX2 ! ! D27 D(5,1,12,8) 78.0 estimate D2E/DX2 ! ! D28 D(5,1,12,9) -122.3875 estimate D2E/DX2 ! ! D29 D(5,1,12,13) 111.8276 estimate D2E/DX2 ! ! D30 D(5,1,12,15) 136.8949 estimate D2E/DX2 ! ! D31 D(12,2,14,1) 111.4432 estimate D2E/DX2 ! ! D32 D(7,3,4,1) -169.2944 estimate D2E/DX2 ! ! D33 D(7,3,4,6) 0.4374 estimate D2E/DX2 ! ! D34 D(10,3,4,1) -56.9692 estimate D2E/DX2 ! ! D35 D(10,3,4,6) 112.7626 estimate D2E/DX2 ! ! D36 D(16,3,4,1) 27.1256 estimate D2E/DX2 ! ! D37 D(16,3,4,6) -163.1426 estimate D2E/DX2 ! ! D38 D(1,4,9,7) 159.8143 estimate D2E/DX2 ! ! D39 D(1,4,9,10) 125.6455 estimate D2E/DX2 ! ! D40 D(1,4,9,12) -0.0584 estimate D2E/DX2 ! ! D41 D(1,4,9,16) 101.2338 estimate D2E/DX2 ! ! D42 D(6,4,9,7) -78.2522 estimate D2E/DX2 ! ! D43 D(6,4,9,10) -112.421 estimate D2E/DX2 ! ! D44 D(6,4,9,12) 121.8752 estimate D2E/DX2 ! ! D45 D(6,4,9,16) -136.8327 estimate D2E/DX2 ! ! D46 D(9,4,11,3) 60.4862 estimate D2E/DX2 ! ! D47 D(3,9,12,1) -22.752 estimate D2E/DX2 ! ! D48 D(3,9,12,2) 0.2691 estimate D2E/DX2 ! ! D49 D(3,9,12,8) -1.9443 estimate D2E/DX2 ! ! D50 D(3,9,12,13) 99.2328 estimate D2E/DX2 ! ! D51 D(3,9,12,14) -98.8689 estimate D2E/DX2 ! ! D52 D(3,9,12,15) 26.5797 estimate D2E/DX2 ! ! D53 D(4,9,12,1) 0.0304 estimate D2E/DX2 ! ! D54 D(4,9,12,2) 23.0515 estimate D2E/DX2 ! ! D55 D(4,9,12,8) 20.8381 estimate D2E/DX2 ! ! D56 D(4,9,12,13) 122.0152 estimate D2E/DX2 ! ! D57 D(4,9,12,14) -76.0865 estimate D2E/DX2 ! ! D58 D(4,9,12,15) 49.3621 estimate D2E/DX2 ! ! D59 D(7,9,12,1) -20.3103 estimate D2E/DX2 ! ! D60 D(7,9,12,2) 2.7108 estimate D2E/DX2 ! ! D61 D(7,9,12,8) 0.4974 estimate D2E/DX2 ! ! D62 D(7,9,12,13) 101.6745 estimate D2E/DX2 ! ! D63 D(7,9,12,14) -96.4272 estimate D2E/DX2 ! ! D64 D(7,9,12,15) 29.0214 estimate D2E/DX2 ! ! D65 D(10,9,12,1) -121.3938 estimate D2E/DX2 ! ! D66 D(10,9,12,2) -98.3727 estimate D2E/DX2 ! ! D67 D(10,9,12,8) -100.5861 estimate D2E/DX2 ! ! D68 D(10,9,12,13) 0.591 estimate D2E/DX2 ! ! D69 D(10,9,12,14) 162.4892 estimate D2E/DX2 ! ! D70 D(10,9,12,15) -72.0621 estimate D2E/DX2 ! ! D71 D(11,9,12,1) 75.658 estimate D2E/DX2 ! ! D72 D(11,9,12,2) 98.6791 estimate D2E/DX2 ! ! D73 D(11,9,12,8) 96.4657 estimate D2E/DX2 ! ! D74 D(11,9,12,13) -162.3572 estimate D2E/DX2 ! ! D75 D(11,9,12,14) -0.4589 estimate D2E/DX2 ! ! D76 D(11,9,12,15) 124.9897 estimate D2E/DX2 ! ! D77 D(16,9,12,1) -49.0669 estimate D2E/DX2 ! ! D78 D(16,9,12,2) -26.0458 estimate D2E/DX2 ! ! D79 D(16,9,12,8) -28.2592 estimate D2E/DX2 ! ! D80 D(16,9,12,13) 72.9179 estimate D2E/DX2 ! ! D81 D(16,9,12,14) -125.1838 estimate D2E/DX2 ! ! D82 D(16,9,12,15) 0.2648 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -1.186659 0.796798 -0.291656 2 6 0 -0.310617 1.448164 0.521560 3 6 0 -0.528983 -1.398897 0.517311 4 6 0 -1.293483 -0.619603 -0.294611 5 1 0 -1.714028 1.343616 -1.090215 6 1 0 -1.896150 -1.077415 -1.096032 7 1 0 -0.494288 -2.488821 0.384058 8 1 0 -0.117370 2.522468 0.395218 9 6 0 1.435792 -0.778752 -0.254111 10 1 0 1.873267 -1.382087 0.554249 11 1 0 1.177438 -1.331542 -1.168180 12 6 0 1.529285 0.577456 -0.252797 13 1 0 2.054234 1.111332 0.552914 14 1 0 1.356256 1.160227 -1.168780 15 1 0 0.021299 1.031114 1.484089 16 1 0 -0.132662 -1.039880 1.478502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361267 0.000000 3 C 2.430646 2.855426 0.000000 4 C 1.420426 2.430601 1.360506 0.000000 5 H 1.102191 2.139698 3.392617 2.159646 0.000000 6 H 2.159415 3.392502 2.139013 1.102305 2.427878 7 H 3.425092 3.943665 1.098587 2.143194 4.283552 8 H 2.143155 1.098834 3.944798 3.425159 2.479016 9 C 3.059578 2.934410 2.200003 2.734211 3.889072 10 H 3.850487 3.575016 2.402594 3.366044 4.796082 11 H 3.299557 3.577190 2.399435 2.715774 3.939939 12 C 2.725064 2.177843 2.955589 3.066385 3.436182 13 H 3.363870 2.388924 3.602156 3.862854 4.117478 14 H 2.714378 2.391364 3.598076 3.309545 3.076759 15 H 2.160402 1.100256 2.672531 2.759944 3.120266 16 H 2.760028 2.671661 1.099933 2.160572 3.844487 6 7 8 9 10 6 H 0.000000 7 H 2.479507 0.000000 8 H 4.283345 5.025456 0.000000 9 C 3.449619 2.656465 3.705670 0.000000 10 H 4.126108 2.618996 4.385599 1.099475 0.000000 11 H 3.084920 2.558008 4.355930 1.099020 1.858358 12 C 3.896569 3.728603 2.629537 1.359427 2.146964 13 H 4.807824 4.414134 2.594616 2.146200 2.499978 14 H 3.948478 4.376228 2.544280 2.145364 3.114401 15 H 3.844416 3.723686 1.851758 2.880580 3.180869 16 H 3.120822 1.851489 3.723448 2.351634 2.234972 11 12 13 14 15 11 H 0.000000 12 C 2.146158 0.000000 13 H 3.114252 1.099893 0.000000 14 H 2.498177 1.099358 1.858438 0.000000 15 H 3.735415 2.344483 2.237487 2.972624 0.000000 16 H 2.967550 2.894000 3.204207 3.750394 2.076716 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 -1.186659 0.796798 -0.291656 2 6 0 -0.310617 1.448164 0.521560 3 6 0 -0.528983 -1.398897 0.517311 4 6 0 -1.293483 -0.619603 -0.294611 5 1 0 -1.714028 1.343616 -1.090215 6 1 0 -1.896150 -1.077415 -1.096032 7 1 0 -0.494288 -2.488821 0.384058 8 1 0 -0.117370 2.522468 0.395218 9 6 0 1.435792 -0.778752 -0.254111 10 1 0 1.873267 -1.382088 0.554249 11 1 0 1.177438 -1.331542 -1.168180 12 6 0 1.529285 0.577456 -0.252797 13 1 0 2.054234 1.111332 0.552914 14 1 0 1.356256 1.160227 -1.168780 15 1 0 0.021299 1.031114 1.484089 16 1 0 -0.132662 -1.039880 1.478502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3284212 3.8071389 2.4239076 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.0321922914 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=879586. SCF Done: E(RAM1) = 0.108350137537 A.U. after 13 cycles Convg = 0.5809D-08 -V/T = 1.0051 ********************************************************************** 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 -- -1.36533 -1.17812 -1.11492 -0.88838 -0.80738 Alpha occ. eigenvalues -- -0.68696 -0.62027 -0.58478 -0.53669 -0.51299 Alpha occ. eigenvalues -- -0.50218 -0.46283 -0.45523 -0.43836 -0.42432 Alpha occ. eigenvalues -- -0.33191 -0.32651 Alpha virt. eigenvalues -- 0.02111 0.04089 0.10248 0.15091 0.15448 Alpha virt. eigenvalues -- 0.15633 0.16192 0.16763 0.16923 0.18896 Alpha virt. eigenvalues -- 0.19092 0.19127 0.20753 0.20766 0.21310 Alpha virt. eigenvalues -- 0.21672 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.162084 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174558 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.177268 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159554 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878363 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878483 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 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 H 0.894467 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.894735 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.221824 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.893311 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.888873 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.219553 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.893325 0.000000 0.000000 0.000000 14 H 0.000000 0.889210 0.000000 0.000000 15 H 0.000000 0.000000 0.887313 0.000000 16 H 0.000000 0.000000 0.000000 0.887078 Mulliken atomic charges: 1 1 C -0.162084 2 C -0.174558 3 C -0.177268 4 C -0.159554 5 H 0.121637 6 H 0.121517 7 H 0.105533 8 H 0.105265 9 C -0.221824 10 H 0.106689 11 H 0.111127 12 C -0.219553 13 H 0.106675 14 H 0.110790 15 H 0.112687 16 H 0.112922 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040447 2 C 0.043394 3 C 0.041187 4 C -0.038037 9 C -0.004009 12 C -0.002089 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4114 Y= -0.0199 Z= 0.1422 Tot= 0.4358 N-N= 1.420321922914D+02 E-N=-2.399722538144D+02 KE=-2.140107790742D+01 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 0.000014111 -0.000011431 -0.000002921 2 6 -0.017999780 0.008543364 0.007587362 3 6 -0.017238588 -0.005434580 0.006787296 4 6 -0.000006451 -0.000019061 -0.000012561 5 1 0.000004703 -0.000003541 -0.000000310 6 1 -0.000000787 0.000005535 0.000006091 7 1 -0.000014784 0.000006128 -0.000002815 8 1 -0.000010090 0.000002285 0.000009700 9 6 0.017251399 0.005415590 -0.006796029 10 1 0.000006392 0.000005139 0.000000928 11 1 0.000009734 0.000000789 0.000011720 12 6 0.017970606 -0.008504623 -0.007577091 13 1 0.000005478 -0.000006840 0.000001820 14 1 0.000011381 -0.000000394 -0.000006380 15 1 -0.000004231 -0.000000154 0.000002193 16 1 0.000000908 0.000001792 -0.000009002 ------------------------------------------------------------------- Cartesian Forces: Max 0.017999780 RMS 0.005868580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005696860 RMS 0.001132238 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011274 RMS(Int)= 0.00032750 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186733 0.796941 -0.291605 2 6 0 -0.310985 1.448453 0.521674 3 6 0 -0.528907 -1.398910 0.517300 4 6 0 -1.293432 -0.619552 -0.294597 5 1 0 -1.714079 1.343746 -1.090188 6 1 0 -1.896071 -1.077357 -1.096043 7 1 0 -0.494217 -2.488842 0.384025 8 1 0 -0.117496 2.522507 0.395256 9 6 0 1.435911 -0.778863 -0.254136 10 1 0 1.873356 -1.382203 0.554229 11 1 0 1.177527 -1.331610 -1.168172 12 6 0 1.529434 0.577258 -0.252857 13 1 0 2.054200 1.111214 0.552767 14 1 0 1.356277 1.160024 -1.168723 15 1 0 0.021122 1.031302 1.484093 16 1 0 -0.132576 -1.039933 1.478495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361185 0.000000 3 C 2.430807 2.855694 0.000000 4 C 1.420510 2.430668 1.360542 0.000000 5 H 1.102191 2.139564 3.392758 2.159733 0.000000 6 H 2.159462 3.392525 2.139021 1.102305 2.427940 7 H 3.425263 3.943960 1.098598 2.143249 4.283701 8 H 2.143041 1.098641 3.944828 3.425093 2.478931 9 C 3.059873 2.935041 2.200019 2.734288 3.889330 10 H 3.850746 3.575615 2.402605 3.366109 4.796310 11 H 3.299821 3.577708 2.399429 2.715841 3.940176 12 C 2.725312 2.178536 2.955529 3.066377 3.436423 13 H 3.363834 2.389309 3.602003 3.862670 4.117438 14 H 2.714418 2.391734 3.597879 3.309372 3.076850 15 H 2.160310 1.100256 2.672667 2.759911 3.120171 16 H 2.760182 2.671966 1.099927 2.160593 3.844633 6 7 8 9 10 6 H 0.000000 7 H 2.479534 0.000000 8 H 4.283261 5.025502 0.000000 9 C 3.449639 2.656440 3.705918 0.000000 10 H 4.126125 2.618974 4.385832 1.099469 0.000000 11 H 3.084939 2.557974 4.356100 1.098978 1.858333 12 C 3.896511 3.728506 2.629909 1.359343 2.146895 13 H 4.807605 4.413990 2.594768 2.146105 2.499967 14 H 3.948281 4.376023 2.544483 2.145249 3.114298 15 H 3.844369 3.723861 1.851614 2.880931 3.181262 16 H 3.120827 1.851483 3.723521 2.351664 2.234990 11 12 13 14 15 11 H 0.000000 12 C 2.146024 0.000000 13 H 3.114093 1.099781 0.000000 14 H 2.498037 1.099277 1.858226 0.000000 15 H 3.735657 2.344815 2.237669 2.972649 0.000000 16 H 2.967540 2.893988 3.204122 3.750234 2.076937 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 -1.188578 0.794161 -0.291614 2 6 0 -0.314348 1.447709 0.521665 3 6 0 -0.525647 -1.400154 0.517291 4 6 0 -1.291983 -0.622577 -0.294606 5 1 0 -1.717194 1.339738 -1.090197 6 1 0 -1.893555 -1.081781 -1.096052 7 1 0 -0.488423 -2.490002 0.384016 8 1 0 -0.123357 2.522209 0.395247 9 6 0 1.437724 -0.775539 -0.254145 10 1 0 1.876570 -1.377860 0.554220 11 1 0 1.180625 -1.328885 -1.168181 12 6 0 1.528092 0.580796 -0.252866 13 1 0 2.051615 1.115971 0.552758 14 1 0 1.353580 1.163158 -1.168732 15 1 0 0.018728 1.031330 1.484084 16 1 0 -0.130153 -1.040256 1.478486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3279819 3.8067249 2.4236161 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.0296322634 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=879586. SCF Done: E(RAM1) = 0.108321713402 A.U. after 11 cycles Convg = 0.2005D-08 -V/T = 1.0051 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 0.000002876 -0.000045414 -0.000012757 2 6 -0.017984105 0.008421053 0.007617121 3 6 -0.017346998 -0.005387089 0.006752219 4 6 0.000042231 -0.000051693 0.000041221 5 1 -0.000000376 -0.000015294 -0.000010358 6 1 0.000002913 0.000009026 0.000005030 7 1 -0.000015875 0.000016187 -0.000006801 8 1 -0.000002561 0.000126952 -0.000001647 9 6 0.017301880 0.005418649 -0.006797621 10 1 0.000001383 -0.000001551 0.000008228 11 1 -0.000004475 -0.000022203 -0.000009388 12 6 0.017972888 -0.008528832 -0.007587878 13 1 0.000026644 0.000026297 0.000065678 14 1 -0.000013396 0.000029776 -0.000049539 15 1 0.000007283 -0.000003704 -0.000000778 16 1 0.000009689 0.000007840 -0.000012730 ------------------------------------------------------------------- Cartesian Forces: Max 0.017984105 RMS 0.005874018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005673086 RMS 0.001131105 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011232 RMS(Int)= 0.00032808 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186616 0.796739 -0.291643 2 6 0 -0.310539 1.448166 0.521548 3 6 0 -0.529384 -1.399130 0.517427 4 6 0 -1.293578 -0.619737 -0.294562 5 1 0 -1.713957 1.343545 -1.090228 6 1 0 -1.896222 -1.077541 -1.096006 7 1 0 -0.494418 -2.488842 0.384098 8 1 0 -0.117296 2.522479 0.395184 9 6 0 1.435966 -0.778581 -0.254166 10 1 0 1.873250 -1.381971 0.554108 11 1 0 1.177484 -1.331326 -1.168138 12 6 0 1.529418 0.577545 -0.252819 13 1 0 2.054337 1.111431 0.552896 14 1 0 1.356355 1.160280 -1.168770 15 1 0 0.021391 1.031154 1.484083 16 1 0 -0.132862 -1.040035 1.478508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361304 0.000000 3 C 2.430717 2.855697 0.000000 4 C 1.420512 2.430766 1.360431 0.000000 5 H 1.102191 2.139708 3.392644 2.159695 0.000000 6 H 2.159505 3.392648 2.138885 1.102305 2.427944 7 H 3.425027 3.943696 1.098396 2.143080 4.283469 8 H 2.143211 1.098844 3.945095 3.425334 2.479044 9 C 3.059570 2.934350 2.200690 2.734460 3.889014 10 H 3.850306 3.574867 2.402976 3.366013 4.795867 11 H 3.299374 3.576985 2.399818 2.715813 3.939725 12 C 2.725141 2.177858 2.956212 3.066681 3.436204 13 H 3.363935 2.388936 3.602748 3.863116 4.117497 14 H 2.714445 2.391357 3.598590 3.309810 3.076779 15 H 2.160424 1.100250 2.672837 2.760102 3.120272 16 H 2.759995 2.671795 1.099934 2.160484 3.844441 6 7 8 9 10 6 H 0.000000 7 H 2.479422 0.000000 8 H 4.283499 5.025503 0.000000 9 C 3.449861 2.656832 3.705573 0.000000 10 H 4.126072 2.619145 4.385460 1.099365 0.000000 11 H 3.085008 2.558230 4.355713 1.098948 1.858168 12 C 3.896830 3.728848 2.629513 1.359343 2.146871 13 H 4.808055 4.414365 2.594594 2.146131 2.499970 14 H 3.948720 4.376397 2.544245 2.145232 3.114246 15 H 3.844566 3.723762 1.851752 2.880567 3.180788 16 H 3.120732 1.851350 3.723620 2.351965 2.235156 11 12 13 14 15 11 H 0.000000 12 C 2.146033 0.000000 13 H 3.114144 1.099887 0.000000 14 H 2.498018 1.099317 1.858414 0.000000 15 H 3.735256 2.344511 2.237504 2.972613 0.000000 16 H 2.967591 2.894345 3.204592 3.750631 2.076933 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 -1.184810 0.799429 -0.291653 2 6 0 -0.307267 1.448880 0.521538 3 6 0 -0.532529 -1.397915 0.517417 4 6 0 -1.294964 -0.616802 -0.294572 5 1 0 -1.710917 1.347422 -1.090238 6 1 0 -1.898638 -1.073247 -1.096015 7 1 0 -0.500019 -2.487704 0.384089 8 1 0 -0.111603 2.522754 0.395174 9 6 0 1.434214 -0.781798 -0.254175 10 1 0 1.870138 -1.386172 0.554098 11 1 0 1.174488 -1.333959 -1.168148 12 6 0 1.530723 0.574114 -0.252828 13 1 0 2.056845 1.106816 0.552887 14 1 0 1.358974 1.157237 -1.168780 15 1 0 0.023722 1.031121 1.484073 16 1 0 -0.135199 -1.039716 1.478499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3280933 3.8066318 2.4236144 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.0296190230 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=879586. SCF Done: E(RAM1) = 0.108324539077 A.U. after 10 cycles Convg = 0.5971D-08 -V/T = 1.0051 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 0.000067389 0.000009798 0.000051068 2 6 -0.018114945 0.008510921 0.007552007 3 6 -0.017202517 -0.005312683 0.006812499 4 6 -0.000009812 0.000018563 -0.000019268 5 1 0.000007833 -0.000007563 -0.000001298 6 1 -0.000003733 0.000018070 -0.000003309 7 1 -0.000026030 -0.000117781 -0.000013936 8 1 -0.000012643 -0.000007488 0.000005434 9 6 0.017250580 0.005432964 -0.006809600 10 1 0.000022365 -0.000030264 0.000062300 11 1 -0.000017095 -0.000025185 -0.000026039 12 6 0.018021140 -0.008509706 -0.007578304 13 1 0.000001624 0.000000794 0.000009386 14 1 0.000000886 0.000023869 -0.000027198 15 1 0.000003328 -0.000007367 -0.000001649 16 1 0.000011630 0.000003058 -0.000012091 ------------------------------------------------------------------- Cartesian Forces: Max 0.018114945 RMS 0.005874186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005710371 RMS 0.001131400 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 -- first step. ITU= 0 Eigenvalues --- -0.01088 0.01172 0.02163 0.02642 0.02680 Eigenvalues --- 0.03016 0.03153 0.03799 0.03935 0.04662 Eigenvalues --- 0.04753 0.04923 0.05428 0.05648 0.05685 Eigenvalues --- 0.05970 0.06418 0.06475 0.07631 0.08637 Eigenvalues --- 0.09120 0.10657 0.10885 0.12378 0.12670 Eigenvalues --- 0.13307 0.13380 0.15692 0.25283 0.25554 Eigenvalues --- 0.27934 0.28152 0.28501 0.28913 0.29385 Eigenvalues --- 0.30033 0.33429 0.33442 0.36948 0.38555 Eigenvalues --- 0.41417 0.49893 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 R8 1 0.35335 0.33882 0.24014 0.23155 0.20792 R14 R9 R15 D3 D36 1 0.19914 0.18298 0.17921 0.17719 -0.17164 RFO step: Lambda0=9.646740872D-03 Lambda=-3.21598333D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.01159298 RMS(Int)= 0.00035080 Iteration 2 RMS(Cart)= 0.00022026 RMS(Int)= 0.00023149 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57242 -0.00039 0.00000 0.02169 0.02176 2.59418 R2 2.68422 0.00129 0.00000 -0.01061 -0.01055 2.67366 R3 2.08284 0.00000 0.00000 -0.00023 -0.00023 2.08261 R4 5.14962 0.00255 0.00000 -0.05221 -0.05210 5.09752 R5 5.12943 0.00081 0.00000 0.00169 0.00176 5.13119 R6 2.07650 -0.00149 0.00000 0.00018 0.00018 2.07667 R7 4.11553 0.00570 0.00000 -0.11913 -0.11927 3.99625 R8 4.51441 0.00319 0.00000 -0.06771 -0.06767 4.44674 R9 4.51902 0.00294 0.00000 -0.05630 -0.05636 4.46266 R10 2.07918 -0.00004 0.00000 -0.00022 -0.00002 2.07916 R11 2.57098 -0.00027 0.00000 0.02110 0.02119 2.59217 R12 2.07603 -0.00132 0.00000 0.00012 0.00009 2.07612 R13 4.15740 0.00513 0.00000 -0.12772 -0.12786 4.02954 R14 4.54024 0.00288 0.00000 -0.07246 -0.07239 4.46786 R15 4.53428 0.00274 0.00000 -0.06305 -0.06313 4.47115 R16 2.07857 -0.00004 0.00000 -0.00036 -0.00014 2.07843 R17 2.08305 -0.00001 0.00000 -0.00025 -0.00025 2.08280 R18 5.16691 0.00243 0.00000 -0.05517 -0.05505 5.11186 R19 5.13207 0.00082 0.00000 0.00124 0.00127 5.13334 R20 5.01999 0.00249 0.00000 -0.09564 -0.09560 4.92439 R21 4.96911 0.00282 0.00000 -0.08645 -0.08645 4.88266 R22 2.07771 -0.00085 0.00000 -0.00030 -0.00032 2.07739 R23 2.07685 -0.00087 0.00000 -0.00313 -0.00316 2.07369 R24 2.56894 -0.00128 0.00000 0.01690 0.01685 2.58579 R25 4.44394 0.00264 0.00000 -0.04424 -0.04445 4.39949 R26 2.07850 -0.00095 0.00000 -0.00050 -0.00049 2.07801 R27 2.07748 -0.00095 0.00000 -0.00302 -0.00302 2.07446 R28 4.43043 0.00289 0.00000 -0.03987 -0.04005 4.39038 A1 2.12561 0.00075 0.00000 -0.00965 -0.00994 2.11567 A2 2.09827 -0.00058 0.00000 -0.00361 -0.00344 2.09483 A3 2.04567 -0.00008 0.00000 0.01034 0.01033 2.05599 A4 1.56552 -0.00031 0.00000 0.00106 0.00108 1.56659 A5 1.77552 -0.00044 0.00000 -0.00134 -0.00151 1.77400 A6 2.12602 -0.00026 0.00000 0.00564 0.00536 2.13138 A7 1.71904 0.00007 0.00000 0.00420 0.00416 1.72320 A8 2.10867 0.00096 0.00000 -0.01259 -0.01311 2.09556 A9 2.18638 -0.00168 0.00000 0.02643 0.02641 2.21280 A10 2.13576 -0.00017 0.00000 0.00011 -0.00091 2.13485 A11 1.53605 -0.00065 0.00000 0.01173 0.01184 1.54789 A12 1.48455 -0.00038 0.00000 0.00453 0.00461 1.48916 A13 2.00217 0.00007 0.00000 -0.00624 -0.00714 1.99503 A14 0.79859 -0.00103 0.00000 0.01168 0.01163 0.81023 A15 1.19871 -0.00059 0.00000 0.02312 0.02309 1.22180 A16 1.94170 -0.00167 0.00000 0.03903 0.03899 1.98069 A17 2.11022 0.00083 0.00000 -0.01338 -0.01396 2.09626 A18 2.17367 -0.00146 0.00000 0.02929 0.02928 2.20295 A19 2.13769 -0.00018 0.00000 0.00107 -0.00009 2.13759 A20 1.54802 -0.00062 0.00000 0.01124 0.01136 1.55938 A21 1.49090 -0.00034 0.00000 0.00289 0.00296 1.49386 A22 2.00252 0.00007 0.00000 -0.00627 -0.00727 1.99526 A23 0.79474 -0.00090 0.00000 0.01265 0.01260 0.80734 A24 1.18534 -0.00052 0.00000 0.02409 0.02402 1.20937 A25 1.92670 -0.00148 0.00000 0.04124 0.04118 1.96788 A26 2.12665 0.00071 0.00000 -0.00951 -0.00977 2.11689 A27 2.04516 -0.00009 0.00000 0.01028 0.01024 2.05540 A28 1.55374 -0.00017 0.00000 0.00403 0.00405 1.55779 A29 1.76568 -0.00033 0.00000 0.00226 0.00208 1.76776 A30 2.09811 -0.00054 0.00000 -0.00363 -0.00347 2.09463 A31 2.13216 -0.00029 0.00000 0.00493 0.00460 2.13676 A32 1.72612 0.00002 0.00000 0.00320 0.00312 1.72924 A33 1.92016 0.00020 0.00000 0.00449 0.00445 1.92461 A34 0.81726 -0.00051 0.00000 0.01340 0.01341 0.83067 A35 2.02640 -0.00096 0.00000 0.03034 0.03043 2.05683 A36 1.58139 0.00022 0.00000 -0.00297 -0.00298 1.57841 A37 0.86534 -0.00059 0.00000 0.01463 0.01457 0.87991 A38 1.32763 -0.00059 0.00000 0.02106 0.02117 1.34879 A39 1.27157 -0.00040 0.00000 0.01760 0.01764 1.28920 A40 2.33498 -0.00022 0.00000 0.01149 0.01152 2.34651 A41 0.74798 -0.00067 0.00000 0.01167 0.01155 0.75953 A42 2.01420 -0.00013 0.00000 0.00306 0.00213 2.01633 A43 2.11691 0.00056 0.00000 -0.01304 -0.01329 2.10362 A44 1.22681 -0.00036 0.00000 0.01196 0.01204 1.23885 A45 2.11620 -0.00009 0.00000 -0.00479 -0.00523 2.11097 A46 1.98247 -0.00111 0.00000 0.03274 0.03265 2.01511 A47 1.72737 0.00040 0.00000 0.00329 0.00342 1.73079 A48 0.82284 -0.00057 0.00000 0.01284 0.01286 0.83570 A49 1.58254 0.00027 0.00000 -0.00212 -0.00215 1.58039 A50 2.03426 -0.00106 0.00000 0.02885 0.02894 2.06321 A51 0.86838 -0.00065 0.00000 0.01396 0.01390 0.88228 A52 1.91888 0.00025 0.00000 0.00518 0.00516 1.92404 A53 2.33935 -0.00025 0.00000 0.01159 0.01163 2.35098 A54 1.32773 -0.00065 0.00000 0.01958 0.01968 1.34741 A55 1.28144 -0.00051 0.00000 0.01806 0.01813 1.29957 A56 0.75469 -0.00076 0.00000 0.01049 0.01039 0.76508 A57 2.11504 0.00060 0.00000 -0.01242 -0.01267 2.10237 A58 2.11439 0.00006 0.00000 -0.00595 -0.00642 2.10797 A59 1.72088 0.00046 0.00000 0.00405 0.00417 1.72506 A60 2.01325 -0.00025 0.00000 0.00304 0.00222 2.01547 A61 1.23489 -0.00040 0.00000 0.01118 0.01126 1.24615 A62 1.99704 -0.00130 0.00000 0.03183 0.03179 2.02884 D1 2.96029 -0.00140 0.00000 0.00625 0.00620 2.96650 D2 1.00793 0.00019 0.00000 -0.02364 -0.02351 0.98442 D3 -0.48388 0.00209 0.00000 -0.07037 -0.07024 -0.55412 D4 0.00037 -0.00197 0.00000 0.02440 0.02413 0.02449 D5 -1.95200 -0.00038 0.00000 -0.00550 -0.00559 -1.95758 D6 2.83938 0.00152 0.00000 -0.05223 -0.05232 2.78706 D7 0.00325 -0.00007 0.00000 -0.00053 -0.00052 0.00273 D8 -2.96430 -0.00054 0.00000 0.01837 0.01828 -2.94602 D9 -0.76277 -0.00102 0.00000 0.03033 0.03005 -0.73272 D10 -1.11116 -0.00075 0.00000 0.02712 0.02691 -1.08425 D11 2.96839 0.00043 0.00000 -0.01947 -0.01937 2.94902 D12 0.00084 -0.00004 0.00000 -0.00057 -0.00057 0.00027 D13 2.20238 -0.00052 0.00000 0.01139 0.01120 2.21358 D14 1.85398 -0.00025 0.00000 0.00818 0.00807 1.86205 D15 0.76652 0.00097 0.00000 -0.03064 -0.03035 0.73617 D16 -2.20103 0.00049 0.00000 -0.01174 -0.01155 -2.21258 D17 0.00051 0.00001 0.00000 0.00022 0.00022 0.00073 D18 -0.34789 0.00029 0.00000 -0.00299 -0.00291 -0.35080 D19 1.11759 0.00064 0.00000 -0.02741 -0.02719 1.09040 D20 -1.84996 0.00017 0.00000 -0.00850 -0.00838 -1.85835 D21 0.35158 -0.00031 0.00000 0.00345 0.00338 0.35496 D22 0.00318 -0.00003 0.00000 0.00024 0.00025 0.00343 D23 -2.78678 -0.00003 0.00000 -0.00702 -0.00708 -2.79387 D24 -0.00102 -0.00003 0.00000 -0.00042 -0.00042 -0.00144 D25 -2.19638 -0.00051 0.00000 0.00474 0.00491 -2.19147 D26 -1.75887 -0.00050 0.00000 -0.00552 -0.00563 -1.76451 D27 1.36136 0.00040 0.00000 -0.02279 -0.02285 1.33851 D28 -2.13607 0.00040 0.00000 -0.01619 -0.01618 -2.15224 D29 1.95176 -0.00008 0.00000 -0.01103 -0.01085 1.94091 D30 2.38927 -0.00007 0.00000 -0.02129 -0.02140 2.36787 D31 1.94505 -0.00057 0.00000 0.00125 0.00147 1.94652 D32 -2.95475 0.00119 0.00000 -0.00883 -0.00874 -2.96349 D33 0.00763 0.00173 0.00000 -0.02696 -0.02665 -0.01901 D34 -0.99430 -0.00030 0.00000 0.02236 0.02223 -0.97207 D35 1.96808 0.00024 0.00000 0.00422 0.00432 1.97240 D36 0.47343 -0.00193 0.00000 0.07197 0.07186 0.54529 D37 -2.84738 -0.00140 0.00000 0.05383 0.05396 -2.79342 D38 2.78929 0.00001 0.00000 0.00676 0.00681 2.79610 D39 2.19293 0.00041 0.00000 -0.00644 -0.00663 2.18630 D40 -0.00102 -0.00003 0.00000 -0.00042 -0.00042 -0.00143 D41 1.76686 0.00041 0.00000 0.00418 0.00430 1.77116 D42 -1.36576 -0.00033 0.00000 0.02426 0.02430 -1.34146 D43 -1.96212 0.00007 0.00000 0.01106 0.01086 -1.95125 D44 2.12712 -0.00037 0.00000 0.01708 0.01708 2.14420 D45 -2.38818 0.00007 0.00000 0.02168 0.02179 -2.36639 D46 1.05568 0.00098 0.00000 -0.01827 -0.01875 1.03693 D47 -0.39710 0.00033 0.00000 -0.00566 -0.00567 -0.40277 D48 0.00470 -0.00001 0.00000 0.00036 0.00036 0.00505 D49 -0.03393 0.00003 0.00000 -0.00362 -0.00375 -0.03769 D50 1.73194 -0.00055 0.00000 0.02351 0.02337 1.75531 D51 -1.72559 0.00094 0.00000 -0.03414 -0.03417 -1.75976 D52 0.46390 -0.00034 0.00000 0.00768 0.00758 0.47149 D53 0.00053 0.00001 0.00000 0.00022 0.00022 0.00075 D54 0.40233 -0.00033 0.00000 0.00624 0.00625 0.40857 D55 0.36369 -0.00028 0.00000 0.00227 0.00214 0.36583 D56 2.12957 -0.00087 0.00000 0.02939 0.02926 2.15883 D57 -1.32796 0.00063 0.00000 -0.02826 -0.02828 -1.35624 D58 0.86153 -0.00065 0.00000 0.01356 0.01348 0.87501 D59 -0.35448 0.00031 0.00000 -0.00126 -0.00113 -0.35561 D60 0.04731 -0.00003 0.00000 0.00476 0.00490 0.05221 D61 0.00868 0.00002 0.00000 0.00079 0.00079 0.00947 D62 1.77455 -0.00057 0.00000 0.02791 0.02791 1.80247 D63 -1.68297 0.00093 0.00000 -0.02974 -0.02963 -1.71261 D64 0.50652 -0.00035 0.00000 0.01208 0.01212 0.51864 D65 -2.11872 0.00082 0.00000 -0.03000 -0.02986 -2.14858 D66 -1.71693 0.00048 0.00000 -0.02398 -0.02384 -1.74076 D67 -1.75556 0.00053 0.00000 -0.02796 -0.02795 -1.78350 D68 0.01031 -0.00006 0.00000 -0.00083 -0.00082 0.00949 D69 2.83597 0.00144 0.00000 -0.05848 -0.05837 2.77761 D70 -1.25772 0.00016 0.00000 -0.01666 -0.01661 -1.27433 D71 1.32048 -0.00055 0.00000 0.02939 0.02941 1.34989 D72 1.72228 -0.00089 0.00000 0.03540 0.03544 1.75772 D73 1.68364 -0.00085 0.00000 0.03143 0.03133 1.71497 D74 -2.83367 -0.00143 0.00000 0.05855 0.05845 -2.77521 D75 -0.00801 0.00006 0.00000 0.00090 0.00091 -0.00710 D76 2.18148 -0.00122 0.00000 0.04273 0.04267 2.22415 D77 -0.85638 0.00063 0.00000 -0.01370 -0.01361 -0.86999 D78 -0.45458 0.00029 0.00000 -0.00768 -0.00759 -0.46217 D79 -0.49322 0.00033 0.00000 -0.01166 -0.01170 -0.50491 D80 1.27266 -0.00025 0.00000 0.01547 0.01543 1.28809 D81 -2.18487 0.00124 0.00000 -0.04218 -0.04212 -2.22699 D82 0.00462 -0.00004 0.00000 -0.00036 -0.00036 0.00426 Item Value Threshold Converged? Maximum Force 0.005697 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.060006 0.001800 NO RMS Displacement 0.011601 0.001200 NO Predicted change in Energy= 4.319143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190246 0.794871 -0.294114 2 6 0 -0.283070 1.438848 0.510155 3 6 0 -0.497517 -1.391808 0.504528 4 6 0 -1.295396 -0.616054 -0.297474 5 1 0 -1.718966 1.351571 -1.084747 6 1 0 -1.900489 -1.083949 -1.091024 7 1 0 -0.473827 -2.481819 0.369193 8 1 0 -0.099964 2.514792 0.381868 9 6 0 1.404038 -0.782080 -0.243264 10 1 0 1.866072 -1.374440 0.559299 11 1 0 1.177155 -1.331327 -1.165776 12 6 0 1.498411 0.583003 -0.242125 13 1 0 2.045508 1.103242 0.557393 14 1 0 1.355334 1.156738 -1.167019 15 1 0 0.019986 1.041589 1.490399 16 1 0 -0.133699 -1.049001 1.484227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372780 0.000000 3 C 2.428841 2.838773 0.000000 4 C 1.414842 2.428928 1.371719 0.000000 5 H 1.102070 2.147819 3.397626 2.161194 0.000000 6 H 2.160896 3.397693 2.146833 1.102172 2.442283 7 H 3.419054 3.927835 1.098636 2.144877 4.284763 8 H 2.145646 1.098927 3.928691 3.419468 2.474916 9 C 3.036392 2.889030 2.132340 2.705079 3.874754 10 H 3.843866 3.540595 2.364288 3.362156 4.794426 11 H 3.299258 3.551741 2.366031 2.716445 3.948674 12 C 2.697493 2.114726 2.905357 3.040750 3.413535 13 H 3.360099 2.353112 3.563011 3.853365 4.114554 14 H 2.715307 2.361539 3.566821 3.305340 3.081567 15 H 2.170258 1.100244 2.676036 2.770289 3.122726 16 H 2.771038 2.675914 1.099859 2.170586 3.856869 6 7 8 9 10 6 H 0.000000 7 H 2.474194 0.000000 8 H 4.285118 5.010594 0.000000 9 C 3.424868 2.605877 3.677251 0.000000 10 H 4.122491 2.595681 4.361525 1.099306 0.000000 11 H 3.088475 2.530910 4.338071 1.097349 1.858050 12 C 3.879674 3.695479 2.583791 1.368342 2.146867 13 H 4.803330 4.385788 2.574166 2.146387 2.484172 14 H 3.953080 4.352571 2.522152 2.148188 3.106105 15 H 3.856148 3.730329 1.847581 2.871751 3.179964 16 H 3.123249 1.847148 3.730543 2.328112 2.227215 11 12 13 14 15 11 H 0.000000 12 C 2.149650 0.000000 13 H 3.106521 1.099634 0.000000 14 H 2.494437 1.097757 1.858170 0.000000 15 H 3.745001 2.323290 2.230928 2.976286 0.000000 16 H 2.969943 2.882275 3.200018 3.756542 2.096240 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 -1.194810 0.791765 -0.278211 2 6 0 -0.279338 1.437819 0.514916 3 6 0 -0.486693 -1.393368 0.511114 4 6 0 -1.296432 -0.619421 -0.280683 5 1 0 -1.734716 1.347336 -1.062047 6 1 0 -1.910155 -1.088633 -1.066792 7 1 0 -0.461935 -2.483280 0.375172 8 1 0 -0.100556 2.514256 0.384684 9 6 0 1.403879 -0.778637 -0.260067 10 1 0 1.877343 -1.370040 0.536518 11 1 0 1.166937 -1.328211 -1.179851 12 6 0 1.494812 0.586680 -0.259695 13 1 0 2.050487 1.108088 0.533118 14 1 0 1.338807 1.160297 -1.182569 15 1 0 0.036877 1.041067 1.491201 16 1 0 -0.111596 -1.049902 1.486318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3620584 3.8976282 2.4628563 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.4313679930 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=879586. SCF Done: E(RAM1) = 0.112313545527 A.U. after 13 cycles Convg = 0.6953D-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 -0.000611606 -0.009159425 -0.000614135 2 6 -0.010451177 0.004897799 0.004644957 3 6 -0.010091133 -0.003317338 0.004472405 4 6 0.000526379 0.009391565 -0.000715310 5 1 -0.000336427 -0.000188496 0.000757886 6 1 -0.000314680 0.000232763 0.000734717 7 1 0.000504739 -0.000479417 -0.000398023 8 1 0.000389423 0.000385505 -0.000332618 9 6 0.007906060 -0.003213975 -0.002875327 10 1 0.001981607 -0.000530689 -0.000214740 11 1 0.001361288 -0.000505319 -0.001988157 12 6 0.009049509 0.001584186 -0.003451497 13 1 0.002097310 0.000218939 -0.000205660 14 1 0.001389845 0.000372497 -0.001925143 15 1 -0.001755501 -0.000466134 0.001043670 16 1 -0.001645635 0.000777540 0.001066975 ------------------------------------------------------------------- Cartesian Forces: Max 0.010451177 RMS 0.003737690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006526853 RMS 0.000966368 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 --- -0.02109 0.01174 0.02140 0.02629 0.02675 Eigenvalues --- 0.02927 0.03105 0.03789 0.03927 0.04687 Eigenvalues --- 0.04813 0.04909 0.05452 0.05749 0.05782 Eigenvalues --- 0.05995 0.06374 0.06523 0.07668 0.08690 Eigenvalues --- 0.09129 0.10614 0.10859 0.12445 0.12614 Eigenvalues --- 0.13255 0.13335 0.15790 0.25004 0.25250 Eigenvalues --- 0.27691 0.27939 0.28282 0.28684 0.29059 Eigenvalues --- 0.29710 0.33429 0.33442 0.36894 0.38283 Eigenvalues --- 0.41143 0.49873 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.34721 0.33359 0.24372 0.23860 0.18525 R8 D36 R14 D69 D74 1 0.18169 -0.17966 0.17418 0.15790 -0.15759 RFO step: Lambda0=1.601363837D-03 Lambda=-8.09426876D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00993272 RMS(Int)= 0.00029484 Iteration 2 RMS(Cart)= 0.00018048 RMS(Int)= 0.00019521 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00019521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59418 0.00023 0.00000 0.01418 0.01425 2.60842 R2 2.67366 -0.00653 0.00000 -0.04079 -0.04070 2.63296 R3 2.08261 -0.00048 0.00000 -0.00257 -0.00257 2.08004 R4 5.09752 0.00118 0.00000 -0.02791 -0.02793 5.06959 R5 5.13119 0.00152 0.00000 0.03806 0.03808 5.16927 R6 2.07667 -0.00010 0.00000 0.00245 0.00250 2.07917 R7 3.99625 0.00267 0.00000 -0.07285 -0.07299 3.92327 R8 4.44674 0.00250 0.00000 -0.02215 -0.02220 4.42454 R9 4.46266 0.00243 0.00000 -0.00611 -0.00608 4.45658 R10 2.07916 0.00018 0.00000 0.00171 0.00201 2.08117 R11 2.59217 0.00057 0.00000 0.01487 0.01492 2.60710 R12 2.07612 0.00005 0.00000 0.00262 0.00266 2.07879 R13 4.02954 0.00237 0.00000 -0.08356 -0.08370 3.94584 R14 4.46786 0.00228 0.00000 -0.02871 -0.02874 4.43911 R15 4.47115 0.00234 0.00000 -0.01256 -0.01255 4.45860 R16 2.07843 0.00020 0.00000 0.00173 0.00206 2.08049 R17 2.08280 -0.00046 0.00000 -0.00254 -0.00254 2.08026 R18 5.11186 0.00115 0.00000 -0.03108 -0.03106 5.08080 R19 5.13334 0.00161 0.00000 0.03799 0.03799 5.17133 R20 4.92439 0.00092 0.00000 -0.07456 -0.07461 4.84978 R21 4.88266 0.00114 0.00000 -0.06147 -0.06153 4.82112 R22 2.07739 0.00020 0.00000 0.00406 0.00415 2.08154 R23 2.07369 0.00009 0.00000 0.00326 0.00334 2.07703 R24 2.58579 0.00416 0.00000 0.03024 0.03015 2.61594 R25 4.39949 0.00231 0.00000 -0.00144 -0.00153 4.39796 R26 2.07801 0.00014 0.00000 0.00414 0.00424 2.08224 R27 2.07446 0.00003 0.00000 0.00331 0.00341 2.07787 R28 4.39038 0.00244 0.00000 0.00417 0.00407 4.39446 A1 2.11567 0.00143 0.00000 -0.00129 -0.00148 2.11419 A2 2.09483 -0.00059 0.00000 -0.00627 -0.00604 2.08879 A3 2.05599 -0.00068 0.00000 0.00694 0.00691 2.06290 A4 1.56659 0.00100 0.00000 0.00526 0.00528 1.57187 A5 1.77400 0.00082 0.00000 0.00170 0.00152 1.77552 A6 2.13138 -0.00031 0.00000 0.00710 0.00687 2.13825 A7 1.72320 -0.00021 0.00000 0.00735 0.00742 1.73062 A8 2.09556 0.00106 0.00000 -0.00681 -0.00706 2.08850 A9 2.21280 -0.00092 0.00000 0.01654 0.01644 2.22923 A10 2.13485 -0.00084 0.00000 -0.00787 -0.00850 2.12635 A11 1.54789 -0.00069 0.00000 0.00354 0.00365 1.55154 A12 1.48916 -0.00042 0.00000 -0.00431 -0.00420 1.48496 A13 1.99503 0.00023 0.00000 -0.00356 -0.00413 1.99090 A14 0.81023 -0.00046 0.00000 0.00365 0.00346 0.81369 A15 1.22180 0.00037 0.00000 0.02870 0.02880 1.25060 A16 1.98069 -0.00021 0.00000 0.03638 0.03631 2.01700 A17 2.09626 0.00109 0.00000 -0.00748 -0.00776 2.08850 A18 2.20295 -0.00086 0.00000 0.02005 0.01998 2.22293 A19 2.13759 -0.00094 0.00000 -0.00779 -0.00852 2.12907 A20 1.55938 -0.00072 0.00000 0.00155 0.00166 1.56104 A21 1.49386 -0.00044 0.00000 -0.00688 -0.00675 1.48711 A22 1.99526 0.00026 0.00000 -0.00338 -0.00401 1.99125 A23 0.80734 -0.00039 0.00000 0.00507 0.00487 0.81221 A24 1.20937 0.00043 0.00000 0.03010 0.03017 1.23954 A25 1.96788 -0.00010 0.00000 0.03912 0.03903 2.00691 A26 2.11689 0.00146 0.00000 -0.00137 -0.00155 2.11534 A27 2.05540 -0.00070 0.00000 0.00684 0.00677 2.06217 A28 1.55779 0.00110 0.00000 0.00855 0.00858 1.56637 A29 1.76776 0.00090 0.00000 0.00516 0.00495 1.77272 A30 2.09463 -0.00060 0.00000 -0.00615 -0.00590 2.08873 A31 2.13676 -0.00033 0.00000 0.00611 0.00585 2.14261 A32 1.72924 -0.00024 0.00000 0.00608 0.00615 1.73539 A33 1.92461 -0.00075 0.00000 -0.00141 -0.00151 1.92310 A34 0.83067 0.00021 0.00000 0.01043 0.01045 0.84112 A35 2.05683 0.00008 0.00000 0.02810 0.02813 2.08496 A36 1.57841 -0.00109 0.00000 -0.00744 -0.00745 1.57096 A37 0.87991 -0.00039 0.00000 0.00572 0.00559 0.88550 A38 1.34879 -0.00008 0.00000 0.02216 0.02226 1.37105 A39 1.28920 0.00021 0.00000 0.02127 0.02137 1.31058 A40 2.34651 -0.00076 0.00000 0.00556 0.00557 2.35208 A41 0.75953 -0.00012 0.00000 0.00871 0.00854 0.76807 A42 2.01633 -0.00003 0.00000 -0.00139 -0.00234 2.01398 A43 2.10362 0.00071 0.00000 -0.00951 -0.00975 2.09388 A44 1.23885 0.00041 0.00000 0.01827 0.01835 1.25719 A45 2.11097 -0.00047 0.00000 -0.00717 -0.00761 2.10336 A46 2.01511 -0.00004 0.00000 0.03281 0.03272 2.04783 A47 1.73079 -0.00056 0.00000 -0.00043 -0.00025 1.73054 A48 0.83570 0.00009 0.00000 0.00915 0.00917 0.84487 A49 1.58039 -0.00100 0.00000 -0.00637 -0.00641 1.57399 A50 2.06321 0.00000 0.00000 0.02630 0.02635 2.08955 A51 0.88228 -0.00046 0.00000 0.00476 0.00465 0.88692 A52 1.92404 -0.00074 0.00000 -0.00062 -0.00071 1.92333 A53 2.35098 -0.00080 0.00000 0.00511 0.00511 2.35609 A54 1.34741 -0.00007 0.00000 0.02100 0.02110 1.36851 A55 1.29957 0.00015 0.00000 0.02065 0.02078 1.32035 A56 0.76508 -0.00020 0.00000 0.00674 0.00658 0.77166 A57 2.10237 0.00068 0.00000 -0.00924 -0.00945 2.09293 A58 2.10797 -0.00036 0.00000 -0.00672 -0.00715 2.10081 A59 1.72506 -0.00052 0.00000 0.00067 0.00082 1.72588 A60 2.01547 -0.00007 0.00000 -0.00220 -0.00306 2.01241 A61 1.24615 0.00040 0.00000 0.01726 0.01734 1.26349 A62 2.02884 -0.00016 0.00000 0.03042 0.03035 2.05918 D1 2.96650 -0.00027 0.00000 -0.00186 -0.00194 2.96456 D2 0.98442 0.00056 0.00000 -0.01600 -0.01593 0.96850 D3 -0.55412 0.00122 0.00000 -0.06021 -0.06003 -0.61415 D4 0.02449 -0.00113 0.00000 0.00100 0.00086 0.02535 D5 -1.95758 -0.00031 0.00000 -0.01314 -0.01312 -1.97071 D6 2.78706 0.00035 0.00000 -0.05735 -0.05722 2.72984 D7 0.00273 -0.00004 0.00000 -0.00085 -0.00084 0.00189 D8 -2.94602 -0.00086 0.00000 0.00379 0.00373 -2.94229 D9 -0.73272 -0.00081 0.00000 0.01920 0.01907 -0.71365 D10 -1.08425 -0.00085 0.00000 0.01667 0.01666 -1.06759 D11 2.94902 0.00081 0.00000 -0.00508 -0.00502 2.94400 D12 0.00027 -0.00001 0.00000 -0.00044 -0.00045 -0.00017 D13 2.21358 0.00003 0.00000 0.01496 0.01488 2.22846 D14 1.86205 0.00000 0.00000 0.01243 0.01247 1.87453 D15 0.73617 0.00080 0.00000 -0.01972 -0.01957 0.71660 D16 -2.21258 -0.00003 0.00000 -0.01508 -0.01500 -2.22758 D17 0.00073 0.00002 0.00000 0.00033 0.00033 0.00106 D18 -0.35080 -0.00002 0.00000 -0.00220 -0.00208 -0.35288 D19 1.09040 0.00082 0.00000 -0.01745 -0.01742 1.07298 D20 -1.85835 -0.00001 0.00000 -0.01281 -0.01285 -1.87120 D21 0.35496 0.00004 0.00000 0.00260 0.00248 0.35744 D22 0.00343 0.00000 0.00000 0.00007 0.00007 0.00350 D23 -2.79387 -0.00020 0.00000 -0.00915 -0.00916 -2.80303 D24 -0.00144 -0.00003 0.00000 -0.00063 -0.00062 -0.00206 D25 -2.19147 -0.00018 0.00000 0.00435 0.00465 -2.18682 D26 -1.76451 -0.00026 0.00000 -0.00612 -0.00631 -1.77082 D27 1.33851 0.00003 0.00000 -0.02464 -0.02472 1.31379 D28 -2.15224 0.00020 0.00000 -0.01612 -0.01618 -2.16843 D29 1.94091 0.00005 0.00000 -0.01114 -0.01091 1.93000 D30 2.36787 -0.00003 0.00000 -0.02161 -0.02187 2.34600 D31 1.94652 -0.00062 0.00000 -0.00485 -0.00457 1.94195 D32 -2.96349 0.00023 0.00000 0.00053 0.00062 -2.96286 D33 -0.01901 0.00108 0.00000 -0.00278 -0.00263 -0.02164 D34 -0.97207 -0.00058 0.00000 0.01434 0.01426 -0.95781 D35 1.97240 0.00027 0.00000 0.01102 0.01101 1.98342 D36 0.54529 -0.00116 0.00000 0.06231 0.06213 0.60742 D37 -2.79342 -0.00032 0.00000 0.05900 0.05887 -2.73454 D38 2.79610 0.00019 0.00000 0.00894 0.00895 2.80505 D39 2.18630 0.00013 0.00000 -0.00606 -0.00639 2.17991 D40 -0.00143 -0.00003 0.00000 -0.00063 -0.00062 -0.00206 D41 1.77116 0.00023 0.00000 0.00415 0.00437 1.77553 D42 -1.34146 0.00000 0.00000 0.02630 0.02639 -1.31506 D43 -1.95125 -0.00006 0.00000 0.01131 0.01105 -1.94020 D44 2.14420 -0.00022 0.00000 0.01674 0.01682 2.16102 D45 -2.36639 0.00003 0.00000 0.02152 0.02181 -2.34458 D46 1.03693 0.00057 0.00000 -0.01406 -0.01449 1.02244 D47 -0.40277 0.00031 0.00000 -0.00140 -0.00143 -0.40420 D48 0.00505 -0.00002 0.00000 0.00028 0.00028 0.00533 D49 -0.03769 -0.00013 0.00000 -0.00525 -0.00541 -0.04310 D50 1.75531 -0.00012 0.00000 0.02264 0.02249 1.77780 D51 -1.75976 0.00063 0.00000 -0.03472 -0.03475 -1.79451 D52 0.47149 -0.00028 0.00000 0.00213 0.00194 0.47342 D53 0.00075 0.00002 0.00000 0.00032 0.00032 0.00107 D54 0.40857 -0.00032 0.00000 0.00201 0.00202 0.41060 D55 0.36583 -0.00043 0.00000 -0.00353 -0.00366 0.36217 D56 2.15883 -0.00042 0.00000 0.02436 0.02424 2.18307 D57 -1.35624 0.00033 0.00000 -0.03300 -0.03300 -1.38924 D58 0.87501 -0.00058 0.00000 0.00385 0.00368 0.87869 D59 -0.35561 0.00046 0.00000 0.00469 0.00482 -0.35079 D60 0.05221 0.00013 0.00000 0.00637 0.00653 0.05874 D61 0.00947 0.00001 0.00000 0.00084 0.00084 0.01031 D62 1.80247 0.00002 0.00000 0.02872 0.02875 1.83121 D63 -1.71261 0.00077 0.00000 -0.02863 -0.02849 -1.74110 D64 0.51864 -0.00014 0.00000 0.00821 0.00819 0.52683 D65 -2.14858 0.00041 0.00000 -0.02510 -0.02499 -2.17357 D66 -1.74076 0.00008 0.00000 -0.02342 -0.02328 -1.76404 D67 -1.78350 -0.00004 0.00000 -0.02895 -0.02897 -1.81247 D68 0.00949 -0.00003 0.00000 -0.00107 -0.00106 0.00843 D69 2.77761 0.00072 0.00000 -0.05842 -0.05831 2.71930 D70 -1.27433 -0.00019 0.00000 -0.02158 -0.02162 -1.29595 D71 1.34989 -0.00028 0.00000 0.03478 0.03476 1.38465 D72 1.75772 -0.00061 0.00000 0.03646 0.03647 1.79418 D73 1.71497 -0.00073 0.00000 0.03093 0.03078 1.74576 D74 -2.77521 -0.00072 0.00000 0.05881 0.05869 -2.71653 D75 -0.00710 0.00003 0.00000 0.00146 0.00145 -0.00566 D76 2.22415 -0.00088 0.00000 0.03830 0.03813 2.26228 D77 -0.86999 0.00057 0.00000 -0.00405 -0.00388 -0.87388 D78 -0.46217 0.00024 0.00000 -0.00236 -0.00218 -0.46435 D79 -0.50491 0.00012 0.00000 -0.00790 -0.00786 -0.51277 D80 1.28809 0.00013 0.00000 0.01999 0.02004 1.30813 D81 -2.22699 0.00088 0.00000 -0.03737 -0.03720 -2.26419 D82 0.00426 -0.00003 0.00000 -0.00052 -0.00051 0.00375 Item Value Threshold Converged? Maximum Force 0.006527 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.036068 0.001800 NO RMS Displacement 0.009951 0.001200 NO Predicted change in Energy= 4.481307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194051 0.785057 -0.293045 2 6 0 -0.268505 1.430352 0.502088 3 6 0 -0.478431 -1.383489 0.495285 4 6 0 -1.296454 -0.604474 -0.296747 5 1 0 -1.729751 1.348088 -1.072519 6 1 0 -1.908972 -1.078073 -1.079270 7 1 0 -0.460205 -2.474027 0.352120 8 1 0 -0.091021 2.507683 0.366402 9 6 0 1.385080 -0.790310 -0.236432 10 1 0 1.869724 -1.375957 0.560713 11 1 0 1.191500 -1.335806 -1.170784 12 6 0 1.480994 0.590661 -0.235731 13 1 0 2.048995 1.101669 0.558229 14 1 0 1.369583 1.156094 -1.172163 15 1 0 0.003932 1.052425 1.500000 16 1 0 -0.149086 -1.055715 1.493373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380318 0.000000 3 C 2.415817 2.821669 0.000000 4 C 1.393304 2.415643 1.379616 0.000000 5 H 1.100708 2.149743 3.389001 2.145243 0.000000 6 H 2.144881 3.388808 2.149175 1.100826 2.432781 7 H 3.402410 3.911958 1.100046 2.148387 4.271991 8 H 2.149183 1.100252 3.912534 3.402699 2.469938 9 C 3.022731 2.865501 2.088048 2.688642 3.869620 10 H 3.845206 3.528574 2.349078 3.369734 4.800426 11 H 3.310490 3.547076 2.359392 2.736549 3.968205 12 C 2.682711 2.076103 2.875934 3.024283 3.403350 13 H 3.367827 2.341365 3.545117 3.851485 4.122983 14 H 2.735460 2.358319 3.555984 3.312659 3.106874 15 H 2.172938 1.101308 2.678769 2.768504 3.116237 16 H 2.769781 2.679074 1.100947 2.173615 3.854942 6 7 8 9 10 6 H 0.000000 7 H 2.469107 0.000000 8 H 4.272302 4.995392 0.000000 9 C 3.412325 2.566393 3.663201 0.000000 10 H 4.129991 2.584151 4.354875 1.101501 0.000000 11 H 3.112511 2.518514 4.333614 1.099114 1.860022 12 C 3.871446 3.675069 2.551229 1.384297 2.157086 13 H 4.806057 4.373119 2.567750 2.156815 2.484104 14 H 3.968508 4.341583 2.515420 2.159703 3.108743 15 H 3.853681 3.737501 1.847116 2.884170 3.203198 16 H 3.117081 1.846852 3.737812 2.327301 2.246776 11 12 13 14 15 11 H 0.000000 12 C 2.160880 0.000000 13 H 3.109030 1.101875 0.000000 14 H 2.498256 1.099560 1.859790 0.000000 15 H 3.774527 2.325446 2.252031 3.002700 0.000000 16 H 2.995556 2.890937 3.218751 3.782002 2.113696 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 -1.217968 0.751843 -0.271664 2 6 0 -0.297001 1.422505 0.507638 3 6 0 -0.430225 -1.396015 0.504440 4 6 0 -1.282500 -0.639965 -0.273606 5 1 0 -1.781964 1.299690 -1.041943 6 1 0 -1.895066 -1.130457 -1.045615 7 1 0 -0.384707 -2.485719 0.361003 8 1 0 -0.151280 2.504209 0.368943 9 6 0 1.403741 -0.752611 -0.258807 10 1 0 1.917624 -1.324450 0.530008 11 1 0 1.209281 -1.303628 -1.189730 12 6 0 1.461970 0.630461 -0.259754 13 1 0 2.029217 1.157140 0.524444 14 1 0 1.319316 1.192200 -1.194169 15 1 0 0.002527 1.052621 1.500788 16 1 0 -0.093053 -1.058909 1.496790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4000675 3.9449952 2.4871571 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.6642523438 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=879586. SCF Done: E(RAM1) = 0.111980936561 A.U. after 13 cycles Convg = 0.4624D-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 -0.004717304 -0.004636879 -0.004644224 2 6 0.008156138 0.003187909 0.004167878 3 6 0.007768415 -0.004338051 0.004137220 4 6 -0.004145408 0.005415335 -0.004647500 5 1 -0.001317692 0.001106079 0.000184406 6 1 -0.001440301 -0.000915619 0.000181464 7 1 0.000339576 0.000092853 -0.000295329 8 1 0.000114345 -0.000121702 -0.000243925 9 6 -0.005723285 -0.007888910 0.002447542 10 1 0.002879747 0.000611990 -0.001627326 11 1 0.002796934 0.000600265 -0.001628343 12 6 -0.004123010 0.008452031 0.002238101 13 1 0.002750223 -0.001088340 -0.001635683 14 1 0.002544577 -0.000969006 -0.001478581 15 1 -0.002928015 -0.000097996 0.001379760 16 1 -0.002954940 0.000590044 0.001464541 ------------------------------------------------------------------- Cartesian Forces: Max 0.008452031 RMS 0.003503932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006104345 RMS 0.000981441 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 --- -0.03990 0.01177 0.02121 0.02574 0.02671 Eigenvalues --- 0.02821 0.03058 0.03745 0.03921 0.04725 Eigenvalues --- 0.04832 0.04912 0.05446 0.05803 0.05851 Eigenvalues --- 0.06023 0.06271 0.06498 0.07724 0.08749 Eigenvalues --- 0.09138 0.10557 0.10823 0.12503 0.12575 Eigenvalues --- 0.13207 0.13248 0.15869 0.24811 0.25008 Eigenvalues --- 0.27448 0.27844 0.28082 0.28510 0.28855 Eigenvalues --- 0.29409 0.33425 0.33440 0.36997 0.38129 Eigenvalues --- 0.40382 0.49605 Eigenvectors required to have negative eigenvalues: R7 R13 R20 R21 D3 1 0.32730 0.32139 0.23052 0.22709 0.18932 D36 D74 D69 D6 D37 1 -0.18676 -0.17637 0.17563 0.16292 -0.16059 RFO step: Lambda0=8.710724829D-04 Lambda=-5.47061388D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00580771 RMS(Int)= 0.00004335 Iteration 2 RMS(Cart)= 0.00002746 RMS(Int)= 0.00003096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60842 0.00599 0.00000 -0.00107 -0.00105 2.60737 R2 2.63296 0.00053 0.00000 0.01423 0.01424 2.64720 R3 2.08004 0.00108 0.00000 0.00277 0.00277 2.08281 R4 5.06959 0.00113 0.00000 0.03494 0.03493 5.10452 R5 5.16927 0.00094 0.00000 0.01637 0.01635 5.18562 R6 2.07917 0.00007 0.00000 -0.00090 -0.00092 2.07826 R7 3.92327 -0.00109 0.00000 0.06444 0.06442 3.98769 R8 4.42454 -0.00036 0.00000 0.04212 0.04216 4.46670 R9 4.45658 0.00029 0.00000 0.04023 0.04025 4.49683 R10 2.08117 -0.00008 0.00000 -0.00005 -0.00006 2.08111 R11 2.60710 0.00610 0.00000 -0.00130 -0.00130 2.60580 R12 2.07879 0.00012 0.00000 -0.00087 -0.00088 2.07791 R13 3.94584 -0.00112 0.00000 0.05355 0.05355 3.99938 R14 4.43911 -0.00040 0.00000 0.03593 0.03596 4.47507 R15 4.45860 0.00023 0.00000 0.03524 0.03525 4.49386 R16 2.08049 -0.00003 0.00000 0.00000 -0.00001 2.08048 R17 2.08026 0.00107 0.00000 0.00252 0.00252 2.08278 R18 5.08080 0.00112 0.00000 0.03179 0.03178 5.11258 R19 5.17133 0.00101 0.00000 0.01709 0.01708 5.18841 R20 4.84978 -0.00047 0.00000 0.03614 0.03615 4.88593 R21 4.82112 -0.00038 0.00000 0.04567 0.04569 4.86681 R22 2.08154 0.00026 0.00000 -0.00115 -0.00117 2.08036 R23 2.07703 0.00000 0.00000 0.00029 0.00027 2.07729 R24 2.61594 0.00533 0.00000 -0.00678 -0.00679 2.60916 R25 4.39796 0.00126 0.00000 0.02981 0.02980 4.42777 R26 2.08224 0.00022 0.00000 -0.00123 -0.00126 2.08098 R27 2.07787 -0.00003 0.00000 0.00009 0.00007 2.07794 R28 4.39446 0.00124 0.00000 0.03445 0.03443 4.42889 A1 2.11419 0.00018 0.00000 0.00455 0.00453 2.11872 A2 2.08879 -0.00010 0.00000 -0.00174 -0.00175 2.08704 A3 2.06290 -0.00006 0.00000 -0.00119 -0.00120 2.06170 A4 1.57187 0.00046 0.00000 -0.00334 -0.00332 1.56855 A5 1.77552 0.00015 0.00000 -0.00323 -0.00324 1.77228 A6 2.13825 0.00006 0.00000 -0.00008 -0.00011 2.13815 A7 1.73062 0.00017 0.00000 0.00167 0.00166 1.73228 A8 2.08850 -0.00013 0.00000 0.00732 0.00720 2.09570 A9 2.22923 -0.00081 0.00000 -0.01526 -0.01522 2.21401 A10 2.12635 -0.00118 0.00000 -0.00001 -0.00021 2.12614 A11 1.55154 0.00047 0.00000 -0.00530 -0.00530 1.54624 A12 1.48496 0.00041 0.00000 -0.00285 -0.00286 1.48211 A13 1.99090 0.00108 0.00000 0.00478 0.00461 1.99551 A14 0.81369 0.00024 0.00000 -0.00826 -0.00823 0.80546 A15 1.25060 0.00139 0.00000 -0.00617 -0.00621 1.24439 A16 2.01700 0.00134 0.00000 -0.01592 -0.01591 2.00110 A17 2.08850 -0.00002 0.00000 0.00563 0.00556 2.09406 A18 2.22293 -0.00082 0.00000 -0.01123 -0.01121 2.21172 A19 2.12907 -0.00128 0.00000 -0.00047 -0.00060 2.12847 A20 1.56104 0.00039 0.00000 -0.00545 -0.00545 1.55559 A21 1.48711 0.00035 0.00000 -0.00300 -0.00301 1.48410 A22 1.99125 0.00109 0.00000 0.00423 0.00413 1.99538 A23 0.81221 0.00025 0.00000 -0.00697 -0.00694 0.80527 A24 1.23954 0.00143 0.00000 -0.00425 -0.00427 1.23527 A25 2.00691 0.00138 0.00000 -0.01260 -0.01259 1.99432 A26 2.11534 0.00022 0.00000 0.00401 0.00399 2.11933 A27 2.06217 -0.00007 0.00000 -0.00077 -0.00077 2.06140 A28 1.56637 0.00049 0.00000 -0.00078 -0.00077 1.56560 A29 1.77272 0.00020 0.00000 -0.00102 -0.00103 1.77169 A30 2.08873 -0.00013 0.00000 -0.00177 -0.00178 2.08696 A31 2.14261 0.00005 0.00000 -0.00090 -0.00091 2.14170 A32 1.73539 0.00015 0.00000 0.00083 0.00083 1.73622 A33 1.92310 0.00044 0.00000 -0.00047 -0.00048 1.92262 A34 0.84112 0.00115 0.00000 -0.00505 -0.00504 0.83608 A35 2.08496 0.00157 0.00000 -0.00897 -0.00896 2.07600 A36 1.57096 -0.00048 0.00000 0.00198 0.00197 1.57293 A37 0.88550 0.00073 0.00000 -0.00666 -0.00665 0.87885 A38 1.37105 0.00040 0.00000 -0.00529 -0.00529 1.36576 A39 1.31058 0.00066 0.00000 -0.00354 -0.00354 1.30704 A40 2.35208 0.00047 0.00000 -0.00324 -0.00325 2.34883 A41 0.76807 0.00029 0.00000 -0.00499 -0.00499 0.76309 A42 2.01398 0.00065 0.00000 0.00033 0.00025 2.01423 A43 2.09388 -0.00043 0.00000 0.00363 0.00363 2.09750 A44 1.25719 0.00069 0.00000 -0.00150 -0.00150 1.25569 A45 2.10336 -0.00070 0.00000 0.00113 0.00111 2.10448 A46 2.04783 0.00073 0.00000 -0.00968 -0.00969 2.03815 A47 1.73054 -0.00007 0.00000 -0.00006 -0.00006 1.73048 A48 0.84487 0.00109 0.00000 -0.00570 -0.00569 0.83918 A49 1.57399 -0.00047 0.00000 0.00213 0.00213 1.57611 A50 2.08955 0.00156 0.00000 -0.01080 -0.01079 2.07877 A51 0.88692 0.00072 0.00000 -0.00726 -0.00725 0.87967 A52 1.92333 0.00040 0.00000 -0.00002 -0.00003 1.92330 A53 2.35609 0.00041 0.00000 -0.00377 -0.00377 2.35232 A54 1.36851 0.00044 0.00000 -0.00667 -0.00666 1.36185 A55 1.32035 0.00070 0.00000 -0.00540 -0.00541 1.31494 A56 0.77166 0.00025 0.00000 -0.00627 -0.00626 0.76540 A57 2.09293 -0.00045 0.00000 0.00465 0.00464 2.09757 A58 2.10081 -0.00076 0.00000 0.00223 0.00221 2.10302 A59 1.72588 -0.00006 0.00000 0.00072 0.00072 1.72660 A60 2.01241 0.00072 0.00000 -0.00014 -0.00026 2.01216 A61 1.26349 0.00068 0.00000 -0.00274 -0.00276 1.26073 A62 2.05918 0.00073 0.00000 -0.01281 -0.01281 2.04638 D1 2.96456 -0.00016 0.00000 -0.00888 -0.00891 2.95565 D2 0.96850 0.00002 0.00000 0.00637 0.00637 0.97486 D3 -0.61415 -0.00051 0.00000 0.02471 0.02471 -0.58944 D4 0.02535 -0.00028 0.00000 -0.01805 -0.01808 0.00727 D5 -1.97071 -0.00010 0.00000 -0.00280 -0.00280 -1.97351 D6 2.72984 -0.00063 0.00000 0.01554 0.01554 2.74537 D7 0.00189 -0.00001 0.00000 -0.00147 -0.00146 0.00042 D8 -2.94229 -0.00011 0.00000 -0.00976 -0.00976 -2.95206 D9 -0.71365 0.00026 0.00000 -0.01168 -0.01169 -0.72534 D10 -1.06759 0.00018 0.00000 -0.00969 -0.00971 -1.07730 D11 2.94400 0.00010 0.00000 0.00750 0.00751 2.95151 D12 -0.00017 0.00001 0.00000 -0.00079 -0.00079 -0.00097 D13 2.22846 0.00037 0.00000 -0.00271 -0.00272 2.22574 D14 1.87453 0.00029 0.00000 -0.00073 -0.00074 1.87379 D15 0.71660 -0.00026 0.00000 0.01036 0.01037 0.72697 D16 -2.22758 -0.00036 0.00000 0.00207 0.00207 -2.22551 D17 0.00106 0.00001 0.00000 0.00015 0.00015 0.00121 D18 -0.35288 -0.00008 0.00000 0.00213 0.00213 -0.35075 D19 1.07298 -0.00017 0.00000 0.00798 0.00800 1.08098 D20 -1.87120 -0.00027 0.00000 -0.00031 -0.00030 -1.87150 D21 0.35744 0.00009 0.00000 -0.00223 -0.00223 0.35521 D22 0.00350 0.00001 0.00000 -0.00025 -0.00025 0.00325 D23 -2.80303 0.00030 0.00000 0.00180 0.00180 -2.80123 D24 -0.00206 -0.00001 0.00000 -0.00030 -0.00030 -0.00236 D25 -2.18682 0.00024 0.00000 -0.00309 -0.00307 -2.18988 D26 -1.77082 -0.00019 0.00000 -0.00062 -0.00063 -1.77145 D27 1.31379 0.00000 0.00000 0.00591 0.00592 1.31970 D28 -2.16843 -0.00031 0.00000 0.00381 0.00381 -2.16461 D29 1.93000 -0.00007 0.00000 0.00103 0.00105 1.93105 D30 2.34600 -0.00050 0.00000 0.00349 0.00349 2.34949 D31 1.94195 0.00009 0.00000 -0.00312 -0.00306 1.93889 D32 -2.96286 0.00020 0.00000 0.00575 0.00576 -2.95710 D33 -0.02164 0.00031 0.00000 0.01429 0.01430 -0.00734 D34 -0.95781 0.00000 0.00000 -0.00775 -0.00774 -0.96554 D35 1.98342 0.00011 0.00000 0.00079 0.00081 1.98422 D36 0.60742 0.00052 0.00000 -0.02103 -0.02103 0.58639 D37 -2.73454 0.00063 0.00000 -0.01249 -0.01249 -2.74703 D38 2.80505 -0.00030 0.00000 -0.00213 -0.00213 2.80292 D39 2.17991 -0.00024 0.00000 0.00192 0.00191 2.18182 D40 -0.00206 -0.00001 0.00000 -0.00030 -0.00030 -0.00236 D41 1.77553 0.00018 0.00000 -0.00090 -0.00090 1.77463 D42 -1.31506 0.00001 0.00000 -0.00409 -0.00409 -1.31915 D43 -1.94020 0.00008 0.00000 -0.00004 -0.00005 -1.94025 D44 2.16102 0.00031 0.00000 -0.00226 -0.00226 2.15876 D45 -2.34458 0.00049 0.00000 -0.00286 -0.00286 -2.34744 D46 1.02244 -0.00059 0.00000 0.00667 0.00661 1.02906 D47 -0.40420 -0.00100 0.00000 0.00239 0.00239 -0.40181 D48 0.00533 0.00001 0.00000 -0.00008 -0.00008 0.00525 D49 -0.04310 -0.00015 0.00000 0.00129 0.00128 -0.04181 D50 1.77780 0.00039 0.00000 -0.00742 -0.00743 1.77037 D51 -1.79451 -0.00075 0.00000 0.01044 0.01044 -1.78407 D52 0.47342 -0.00036 0.00000 -0.00468 -0.00467 0.46876 D53 0.00107 0.00000 0.00000 0.00016 0.00016 0.00122 D54 0.41060 0.00101 0.00000 -0.00231 -0.00231 0.40829 D55 0.36217 0.00085 0.00000 -0.00094 -0.00095 0.36122 D56 2.18307 0.00140 0.00000 -0.00966 -0.00966 2.17341 D57 -1.38924 0.00025 0.00000 0.00821 0.00821 -1.38103 D58 0.87869 0.00065 0.00000 -0.00691 -0.00690 0.87179 D59 -0.35079 -0.00086 0.00000 0.00107 0.00107 -0.34972 D60 0.05874 0.00015 0.00000 -0.00140 -0.00139 0.05735 D61 0.01031 -0.00001 0.00000 -0.00003 -0.00003 0.01028 D62 1.83121 0.00054 0.00000 -0.00875 -0.00875 1.82246 D63 -1.74110 -0.00061 0.00000 0.00912 0.00913 -1.73197 D64 0.52683 -0.00021 0.00000 -0.00600 -0.00598 0.52085 D65 -2.17357 -0.00140 0.00000 0.00827 0.00828 -2.16530 D66 -1.76404 -0.00039 0.00000 0.00581 0.00582 -1.75823 D67 -1.81247 -0.00055 0.00000 0.00718 0.00718 -1.80530 D68 0.00843 -0.00001 0.00000 -0.00154 -0.00154 0.00689 D69 2.71930 -0.00115 0.00000 0.01633 0.01633 2.73564 D70 -1.29595 -0.00076 0.00000 0.00121 0.00122 -1.29473 D71 1.38465 -0.00022 0.00000 -0.00582 -0.00583 1.37883 D72 1.79418 0.00079 0.00000 -0.00829 -0.00829 1.78589 D73 1.74576 0.00063 0.00000 -0.00692 -0.00693 1.73883 D74 -2.71653 0.00117 0.00000 -0.01564 -0.01565 -2.73218 D75 -0.00566 0.00003 0.00000 0.00223 0.00223 -0.00343 D76 2.26228 0.00043 0.00000 -0.01289 -0.01288 2.24940 D77 -0.87388 -0.00065 0.00000 0.00654 0.00653 -0.86735 D78 -0.46435 0.00036 0.00000 0.00407 0.00406 -0.46028 D79 -0.51277 0.00020 0.00000 0.00544 0.00543 -0.50735 D80 1.30813 0.00075 0.00000 -0.00327 -0.00329 1.30483 D81 -2.26419 -0.00040 0.00000 0.01459 0.01458 -2.24960 D82 0.00375 0.00000 0.00000 -0.00053 -0.00053 0.00322 Item Value Threshold Converged? Maximum Force 0.006104 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.028183 0.001800 NO RMS Displacement 0.005808 0.001200 NO Predicted change in Energy= 1.693270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197147 0.789401 -0.292573 2 6 0 -0.282209 1.440984 0.508721 3 6 0 -0.490142 -1.389979 0.500342 4 6 0 -1.299179 -0.607711 -0.296503 5 1 0 -1.733712 1.351759 -1.074008 6 1 0 -1.912250 -1.081410 -1.080406 7 1 0 -0.465035 -2.479738 0.355876 8 1 0 -0.096318 2.516162 0.371158 9 6 0 1.399502 -0.790845 -0.240848 10 1 0 1.877251 -1.379349 0.557499 11 1 0 1.198321 -1.336969 -1.173392 12 6 0 1.495907 0.586490 -0.240318 13 1 0 2.056562 1.101920 0.555077 14 1 0 1.375735 1.154617 -1.174077 15 1 0 -0.000942 1.055155 1.501109 16 1 0 -0.153013 -1.056312 1.493862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379762 0.000000 3 C 2.424514 2.838601 0.000000 4 C 1.400838 2.424822 1.378930 0.000000 5 H 1.102175 2.149385 3.397377 2.152407 0.000000 6 H 2.152205 3.397768 2.148574 1.102157 2.439719 7 H 3.412294 3.927957 1.099580 2.150787 4.281879 8 H 2.152688 1.099767 3.928069 3.413389 2.474954 9 C 3.040138 2.893280 2.116383 2.705460 3.886121 10 H 3.857204 3.552453 2.368107 3.378528 4.812465 11 H 3.321981 3.569103 2.378046 2.745589 3.979441 12 C 2.701193 2.110194 2.898172 3.040030 3.422151 13 H 3.376803 2.363676 3.563462 3.861221 4.133100 14 H 2.744112 2.379620 3.572135 3.321310 3.117296 15 H 2.172286 1.101276 2.686918 2.771633 3.117963 16 H 2.772764 2.687690 1.100941 2.172636 3.858934 6 7 8 9 10 6 H 0.000000 7 H 2.472380 0.000000 8 H 4.283360 5.009512 0.000000 9 C 3.428846 2.585525 3.680805 0.000000 10 H 4.139060 2.595730 4.370892 1.100881 0.000000 11 H 3.122436 2.532062 4.348372 1.099255 1.859765 12 C 3.886280 3.688157 2.575406 1.380706 2.155564 13 H 4.815932 4.384794 2.582401 2.155873 2.487741 14 H 3.977365 4.351751 2.531500 2.157848 3.109800 15 H 3.857749 3.744651 1.849440 2.898857 3.216336 16 H 3.118076 1.848922 3.745164 2.343073 2.259004 11 12 13 14 15 11 H 0.000000 12 C 2.158444 0.000000 13 H 3.110042 1.101206 0.000000 14 H 2.497895 1.099598 1.859106 0.000000 15 H 3.783311 2.343666 2.265058 3.010274 0.000000 16 H 3.003183 2.902605 3.228235 3.787238 2.116948 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 -1.236158 0.728197 -0.278816 2 6 0 -0.345551 1.425802 0.511063 3 6 0 -0.412591 -1.412006 0.508292 4 6 0 -1.268657 -0.672264 -0.279985 5 1 0 -1.808997 1.261866 -1.054601 6 1 0 -1.866431 -1.177176 -1.056180 7 1 0 -0.335016 -2.499416 0.364774 8 1 0 -0.214933 2.508653 0.370137 9 6 0 1.436254 -0.720979 -0.255469 10 1 0 1.951849 -1.283654 0.537939 11 1 0 1.251717 -1.278012 -1.184997 12 6 0 1.464077 0.659445 -0.257612 13 1 0 2.007562 1.203452 0.530636 14 1 0 1.305042 1.219307 -1.190553 15 1 0 -0.034016 1.056117 1.500552 16 1 0 -0.081018 -1.060307 1.497452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3642060 3.8913283 2.4590564 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.3165131266 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=879586. SCF Done: E(RAM1) = 0.111944852533 A.U. after 12 cycles Convg = 0.7635D-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 0.000037674 -0.001757794 -0.000409099 2 6 -0.002476246 0.001145012 0.002041832 3 6 -0.002391077 -0.001196759 0.002341490 4 6 -0.000036909 0.002286824 -0.000618484 5 1 -0.000373538 0.000020518 0.000452603 6 1 -0.000392649 0.000020146 0.000384775 7 1 0.000200383 0.000268124 -0.000318404 8 1 -0.000138652 -0.000390139 -0.000295389 9 6 0.001524730 0.000007879 -0.000349178 10 1 0.001414951 0.000402139 -0.000952422 11 1 0.001361722 0.000482478 -0.000734753 12 6 0.002059326 -0.000187686 -0.000575828 13 1 0.001226187 -0.000732982 -0.000930409 14 1 0.001110065 -0.000702261 -0.000599537 15 1 -0.001569586 -0.000278914 0.000207557 16 1 -0.001556380 0.000613413 0.000355247 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476246 RMS 0.001094384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001826279 RMS 0.000335281 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04537 0.01193 0.01534 0.02130 0.02670 Eigenvalues --- 0.02733 0.03072 0.03639 0.03924 0.04559 Eigenvalues --- 0.04713 0.04898 0.05443 0.05595 0.05809 Eigenvalues --- 0.06014 0.06066 0.06465 0.07711 0.08724 Eigenvalues --- 0.09133 0.10564 0.10803 0.12499 0.12601 Eigenvalues --- 0.13013 0.13253 0.15830 0.24951 0.25155 Eigenvalues --- 0.27569 0.27970 0.28179 0.28635 0.28973 Eigenvalues --- 0.29500 0.33432 0.33447 0.37024 0.38285 Eigenvalues --- 0.40423 0.49705 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.34271 0.33452 0.22593 0.22407 0.18273 D36 R8 R14 D74 D69 1 -0.17943 0.17739 0.17298 -0.16032 0.15982 RFO step: Lambda0=4.840909354D-05 Lambda=-4.96091913D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00805104 RMS(Int)= 0.00007580 Iteration 2 RMS(Cart)= 0.00005269 RMS(Int)= 0.00004552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60737 -0.00027 0.00000 0.00382 0.00380 2.61117 R2 2.64720 -0.00183 0.00000 -0.01035 -0.01033 2.63687 R3 2.08281 -0.00013 0.00000 0.00046 0.00046 2.08327 R4 5.10452 0.00046 0.00000 0.01806 0.01807 5.12258 R5 5.18562 0.00042 0.00000 0.04704 0.04703 5.23266 R6 2.07826 -0.00035 0.00000 -0.00125 -0.00122 2.07704 R7 3.98769 0.00085 0.00000 0.01167 0.01167 3.99936 R8 4.46670 0.00088 0.00000 0.03114 0.03114 4.49784 R9 4.49683 0.00090 0.00000 0.04050 0.04049 4.53732 R10 2.08111 -0.00024 0.00000 -0.00098 -0.00097 2.08014 R11 2.60580 0.00021 0.00000 0.00624 0.00621 2.61201 R12 2.07791 -0.00020 0.00000 -0.00061 -0.00056 2.07735 R13 3.99938 0.00078 0.00000 0.00067 0.00066 4.00005 R14 4.47507 0.00080 0.00000 0.02508 0.02507 4.50014 R15 4.49386 0.00094 0.00000 0.03717 0.03715 4.53101 R16 2.08048 -0.00018 0.00000 -0.00031 -0.00026 2.08021 R17 2.08278 -0.00006 0.00000 0.00067 0.00067 2.08344 R18 5.11258 0.00052 0.00000 0.01483 0.01484 5.12742 R19 5.18841 0.00053 0.00000 0.04990 0.04989 5.23831 R20 4.88593 0.00011 0.00000 -0.01698 -0.01704 4.86890 R21 4.86681 0.00017 0.00000 -0.00277 -0.00280 4.86401 R22 2.08036 -0.00048 0.00000 -0.00162 -0.00161 2.07876 R23 2.07729 -0.00039 0.00000 -0.00045 -0.00042 2.07687 R24 2.60916 -0.00106 0.00000 0.00110 0.00108 2.61023 R25 4.42777 0.00104 0.00000 0.03743 0.03746 4.46522 R26 2.08098 -0.00062 0.00000 -0.00223 -0.00223 2.07875 R27 2.07794 -0.00044 0.00000 -0.00090 -0.00088 2.07706 R28 4.42889 0.00099 0.00000 0.04111 0.04112 4.47001 A1 2.11872 0.00006 0.00000 -0.00184 -0.00185 2.11687 A2 2.08704 -0.00004 0.00000 -0.00354 -0.00353 2.08351 A3 2.06170 0.00003 0.00000 0.00683 0.00680 2.06850 A4 1.56855 0.00006 0.00000 -0.00035 -0.00036 1.56819 A5 1.77228 -0.00010 0.00000 -0.00403 -0.00404 1.76825 A6 2.13815 -0.00002 0.00000 0.00549 0.00546 2.14361 A7 1.73228 0.00011 0.00000 0.00880 0.00883 1.74112 A8 2.09570 -0.00004 0.00000 -0.00222 -0.00223 2.09347 A9 2.21401 -0.00030 0.00000 -0.00141 -0.00141 2.21260 A10 2.12614 -0.00043 0.00000 -0.00731 -0.00738 2.11876 A11 1.54624 -0.00004 0.00000 -0.00276 -0.00278 1.54346 A12 1.48211 -0.00002 0.00000 -0.00559 -0.00556 1.47654 A13 1.99551 0.00050 0.00000 0.00505 0.00505 2.00056 A14 0.80546 -0.00031 0.00000 -0.00717 -0.00716 0.79830 A15 1.24439 0.00048 0.00000 0.01893 0.01896 1.26335 A16 2.00110 0.00005 0.00000 0.01225 0.01228 2.01338 A17 2.09406 0.00011 0.00000 -0.00174 -0.00176 2.09230 A18 2.21172 -0.00035 0.00000 0.00184 0.00183 2.21356 A19 2.12847 -0.00058 0.00000 -0.00874 -0.00884 2.11963 A20 1.55559 -0.00014 0.00000 -0.00603 -0.00602 1.54956 A21 1.48410 -0.00006 0.00000 -0.00845 -0.00841 1.47569 A22 1.99538 0.00055 0.00000 0.00493 0.00493 2.00031 A23 0.80527 -0.00027 0.00000 -0.00612 -0.00614 0.79912 A24 1.23527 0.00054 0.00000 0.02169 0.02172 1.25699 A25 1.99432 0.00013 0.00000 0.01588 0.01590 2.01022 A26 2.11933 0.00009 0.00000 -0.00183 -0.00186 2.11747 A27 2.06140 0.00002 0.00000 0.00662 0.00658 2.06798 A28 1.56560 0.00009 0.00000 0.00261 0.00260 1.56820 A29 1.77169 -0.00007 0.00000 -0.00131 -0.00134 1.77035 A30 2.08696 -0.00007 0.00000 -0.00350 -0.00346 2.08349 A31 2.14170 -0.00002 0.00000 0.00432 0.00428 2.14597 A32 1.73622 0.00011 0.00000 0.00754 0.00758 1.74380 A33 1.92262 -0.00012 0.00000 -0.00248 -0.00249 1.92013 A34 0.83608 -0.00003 0.00000 0.00054 0.00052 0.83661 A35 2.07600 0.00017 0.00000 0.01269 0.01271 2.08871 A36 1.57293 -0.00011 0.00000 -0.00140 -0.00139 1.57154 A37 0.87885 -0.00028 0.00000 -0.00549 -0.00550 0.87335 A38 1.36576 0.00019 0.00000 0.01323 0.01329 1.37905 A39 1.30704 0.00031 0.00000 0.01580 0.01589 1.32293 A40 2.34883 -0.00014 0.00000 -0.00013 -0.00013 2.34870 A41 0.76309 0.00000 0.00000 0.00079 0.00072 0.76381 A42 2.01423 0.00029 0.00000 0.00085 0.00056 2.01479 A43 2.09750 -0.00004 0.00000 -0.00656 -0.00665 2.09086 A44 1.25569 0.00047 0.00000 0.01656 0.01657 1.27226 A45 2.10448 -0.00033 0.00000 -0.00576 -0.00591 2.09856 A46 2.03815 0.00017 0.00000 0.01632 0.01633 2.05448 A47 1.73048 -0.00026 0.00000 -0.00305 -0.00297 1.72751 A48 0.83918 -0.00019 0.00000 -0.00163 -0.00164 0.83755 A49 1.57611 -0.00004 0.00000 -0.00086 -0.00086 1.57525 A50 2.07877 0.00011 0.00000 0.01018 0.01021 2.08898 A51 0.87967 -0.00034 0.00000 -0.00646 -0.00645 0.87323 A52 1.92330 -0.00016 0.00000 -0.00249 -0.00249 1.92081 A53 2.35232 -0.00023 0.00000 -0.00189 -0.00189 2.35043 A54 1.36185 0.00028 0.00000 0.01253 0.01257 1.37442 A55 1.31494 0.00028 0.00000 0.01363 0.01370 1.32864 A56 0.76540 -0.00006 0.00000 -0.00133 -0.00137 0.76403 A57 2.09757 -0.00013 0.00000 -0.00629 -0.00634 2.09123 A58 2.10302 -0.00023 0.00000 -0.00457 -0.00468 2.09834 A59 1.72660 -0.00027 0.00000 -0.00239 -0.00234 1.72426 A60 2.01216 0.00029 0.00000 0.00111 0.00090 2.01305 A61 1.26073 0.00047 0.00000 0.01481 0.01482 1.27555 A62 2.04638 0.00011 0.00000 0.01223 0.01225 2.05862 D1 2.95565 -0.00011 0.00000 -0.00795 -0.00795 2.94769 D2 0.97486 0.00028 0.00000 0.00012 0.00012 0.97498 D3 -0.58944 0.00012 0.00000 -0.01993 -0.01989 -0.60932 D4 0.00727 -0.00039 0.00000 -0.01752 -0.01750 -0.01023 D5 -1.97351 0.00000 0.00000 -0.00945 -0.00943 -1.98294 D6 2.74537 -0.00016 0.00000 -0.02950 -0.02943 2.71594 D7 0.00042 0.00000 0.00000 -0.00110 -0.00110 -0.00068 D8 -2.95206 -0.00026 0.00000 -0.00853 -0.00856 -2.96061 D9 -0.72534 -0.00021 0.00000 0.00111 0.00110 -0.72424 D10 -1.07730 -0.00017 0.00000 0.00219 0.00222 -1.07508 D11 2.95151 0.00027 0.00000 0.00724 0.00727 2.95878 D12 -0.00097 0.00001 0.00000 -0.00018 -0.00019 -0.00116 D13 2.22574 0.00006 0.00000 0.00945 0.00947 2.23521 D14 1.87379 0.00010 0.00000 0.01054 0.01059 1.88437 D15 0.72697 0.00023 0.00000 -0.00191 -0.00191 0.72507 D16 -2.22551 -0.00002 0.00000 -0.00933 -0.00936 -2.23487 D17 0.00121 0.00002 0.00000 0.00030 0.00030 0.00150 D18 -0.35075 0.00007 0.00000 0.00139 0.00142 -0.34933 D19 1.08098 0.00018 0.00000 -0.00336 -0.00338 1.07760 D20 -1.87150 -0.00008 0.00000 -0.01078 -0.01083 -1.88233 D21 0.35521 -0.00003 0.00000 -0.00115 -0.00117 0.35404 D22 0.00325 0.00001 0.00000 -0.00006 -0.00005 0.00320 D23 -2.80123 0.00005 0.00000 -0.00161 -0.00161 -2.80284 D24 -0.00236 -0.00004 0.00000 -0.00060 -0.00059 -0.00295 D25 -2.18988 0.00010 0.00000 0.00354 0.00360 -2.18628 D26 -1.77145 0.00023 0.00000 0.00077 0.00071 -1.77074 D27 1.31970 -0.00003 0.00000 -0.01228 -0.01229 1.30741 D28 -2.16461 -0.00012 0.00000 -0.01126 -0.01127 -2.17589 D29 1.93105 0.00002 0.00000 -0.00713 -0.00708 1.92397 D30 2.34949 0.00015 0.00000 -0.00990 -0.00998 2.33951 D31 1.93889 0.00025 0.00000 0.00077 0.00082 1.93971 D32 -2.95710 0.00020 0.00000 0.00800 0.00800 -2.94910 D33 -0.00734 0.00047 0.00000 0.01661 0.01659 0.00925 D34 -0.96554 -0.00025 0.00000 -0.00160 -0.00161 -0.96715 D35 1.98422 0.00002 0.00000 0.00701 0.00698 1.99120 D36 0.58639 -0.00014 0.00000 0.02322 0.02315 0.60954 D37 -2.74703 0.00013 0.00000 0.03183 0.03174 -2.71530 D38 2.80292 -0.00008 0.00000 0.00147 0.00147 2.80439 D39 2.18182 -0.00010 0.00000 -0.00450 -0.00458 2.17723 D40 -0.00236 -0.00004 0.00000 -0.00060 -0.00059 -0.00295 D41 1.77463 -0.00024 0.00000 -0.00246 -0.00236 1.77226 D42 -1.31915 0.00001 0.00000 0.01367 0.01369 -1.30546 D43 -1.94025 -0.00001 0.00000 0.00770 0.00763 -1.93262 D44 2.15876 0.00005 0.00000 0.01160 0.01162 2.17038 D45 -2.34744 -0.00015 0.00000 0.00973 0.00985 -2.33759 D46 1.02906 -0.00015 0.00000 -0.00809 -0.00814 1.02092 D47 -0.40181 0.00003 0.00000 0.00055 0.00055 -0.40127 D48 0.00525 -0.00002 0.00000 -0.00015 -0.00015 0.00510 D49 -0.04181 -0.00003 0.00000 -0.00177 -0.00178 -0.04360 D50 1.77037 0.00009 0.00000 0.00988 0.00986 1.78023 D51 -1.78407 -0.00004 0.00000 -0.01713 -0.01712 -1.80118 D52 0.46876 -0.00030 0.00000 -0.00591 -0.00591 0.46285 D53 0.00122 0.00002 0.00000 0.00030 0.00030 0.00152 D54 0.40829 -0.00003 0.00000 -0.00040 -0.00040 0.40789 D55 0.36122 -0.00003 0.00000 -0.00203 -0.00203 0.35919 D56 2.17341 0.00008 0.00000 0.00962 0.00961 2.18301 D57 -1.38103 -0.00004 0.00000 -0.01738 -0.01737 -1.39840 D58 0.87179 -0.00030 0.00000 -0.00616 -0.00616 0.86563 D59 -0.34972 0.00004 0.00000 0.00233 0.00233 -0.34738 D60 0.05735 0.00000 0.00000 0.00163 0.00164 0.05898 D61 0.01028 -0.00001 0.00000 0.00001 0.00001 0.01029 D62 1.82246 0.00010 0.00000 0.01166 0.01165 1.83411 D63 -1.73197 -0.00002 0.00000 -0.01535 -0.01533 -1.74730 D64 0.52085 -0.00028 0.00000 -0.00413 -0.00412 0.51673 D65 -2.16530 -0.00010 0.00000 -0.01163 -0.01161 -2.17691 D66 -1.75823 -0.00014 0.00000 -0.01233 -0.01231 -1.77054 D67 -1.80530 -0.00015 0.00000 -0.01396 -0.01394 -1.81924 D68 0.00689 -0.00004 0.00000 -0.00231 -0.00230 0.00458 D69 2.73564 -0.00016 0.00000 -0.02931 -0.02927 2.70636 D70 -1.29473 -0.00042 0.00000 -0.01809 -0.01807 -1.31279 D71 1.37883 0.00007 0.00000 0.02114 0.02112 1.39994 D72 1.78589 0.00002 0.00000 0.02044 0.02042 1.80631 D73 1.73883 0.00002 0.00000 0.01882 0.01879 1.75762 D74 -2.73218 0.00013 0.00000 0.03047 0.03043 -2.70175 D75 -0.00343 0.00001 0.00000 0.00346 0.00345 0.00003 D76 2.24940 -0.00025 0.00000 0.01469 0.01466 2.26406 D77 -0.86735 0.00030 0.00000 0.00580 0.00581 -0.86154 D78 -0.46028 0.00025 0.00000 0.00510 0.00511 -0.45517 D79 -0.50735 0.00025 0.00000 0.00347 0.00348 -0.50387 D80 1.30483 0.00036 0.00000 0.01512 0.01512 1.31995 D81 -2.24960 0.00023 0.00000 -0.01188 -0.01185 -2.26146 D82 0.00322 -0.00003 0.00000 -0.00066 -0.00065 0.00258 Item Value Threshold Converged? Maximum Force 0.001826 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.040491 0.001800 NO RMS Displacement 0.008060 0.001200 NO Predicted change in Energy=-2.302826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203461 0.788043 -0.292283 2 6 0 -0.285628 1.438604 0.509996 3 6 0 -0.489785 -1.385532 0.500874 4 6 0 -1.304316 -0.603673 -0.296468 5 1 0 -1.745449 1.357330 -1.065260 6 1 0 -1.923456 -1.083702 -1.072207 7 1 0 -0.458545 -2.474090 0.350897 8 1 0 -0.095323 2.511659 0.367142 9 6 0 1.401832 -0.792880 -0.241492 10 1 0 1.890993 -1.375459 0.553108 11 1 0 1.219306 -1.334830 -1.180028 12 6 0 1.499197 0.584959 -0.241476 13 1 0 2.068960 1.093043 0.550531 14 1 0 1.394631 1.147059 -1.180201 15 1 0 -0.022369 1.054940 1.507583 16 1 0 -0.173256 -1.051295 1.500803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381774 0.000000 3 C 2.421335 2.831521 0.000000 4 C 1.395372 2.420538 1.382216 0.000000 5 H 1.102421 2.149213 3.398936 2.152015 0.000000 6 H 2.151767 3.398216 2.149674 1.102511 2.447523 7 H 3.407359 3.919744 1.099285 2.152411 4.282687 8 H 2.152594 1.099122 3.919386 3.406954 2.471268 9 C 3.047860 2.896856 2.116733 2.713312 3.899663 10 H 3.869247 3.557877 2.381372 3.395208 4.828143 11 H 3.341330 3.579517 2.397707 2.771992 4.006329 12 C 2.710753 2.116369 2.896544 3.045579 3.435535 13 H 3.392948 2.380155 3.562721 3.869786 4.150945 14 H 2.769002 2.401049 3.576459 3.336220 3.149211 15 H 2.169270 1.100765 2.681016 2.765680 3.111265 16 H 2.767607 2.682149 1.100801 2.170219 3.854601 6 7 8 9 10 6 H 0.000000 7 H 2.470702 0.000000 8 H 4.282570 4.998989 0.000000 9 C 3.439796 2.576509 3.678571 0.000000 10 H 4.156536 2.601578 4.369178 1.100031 0.000000 11 H 3.154622 2.541030 4.349421 1.099034 1.859187 12 C 3.897318 3.679870 2.573923 1.381275 2.151304 13 H 4.828134 4.376366 2.594267 2.151527 2.474911 14 H 3.999707 4.346406 2.544870 2.155131 3.100619 15 H 3.852692 3.739282 1.851475 2.915828 3.237100 16 H 3.112014 1.851491 3.739773 2.362895 2.294413 11 12 13 14 15 11 H 0.000000 12 C 2.155182 0.000000 13 H 3.100212 1.100025 0.000000 14 H 2.488074 1.099134 1.858244 0.000000 15 H 3.804736 2.365429 2.300229 3.039829 0.000000 16 H 3.034218 2.917184 3.244801 3.805104 2.111644 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 1.258023 -0.695548 -0.282853 2 6 0 0.384436 -1.414403 0.510489 3 6 0 0.378343 1.417110 0.508160 4 6 0 1.255265 0.699821 -0.283689 5 1 0 1.847173 -1.221148 -1.052254 6 1 0 1.843439 1.226372 -1.053316 7 1 0 0.267582 2.500703 0.359880 8 1 0 0.275543 -2.498278 0.364109 9 6 0 -1.457824 0.687429 -0.251192 10 1 0 -1.995462 1.230155 0.540301 11 1 0 -1.308294 1.243703 -1.187181 12 6 0 -1.452581 -0.693833 -0.254471 13 1 0 -1.989568 -1.244734 0.531791 14 1 0 -1.298792 -1.244346 -1.193289 15 1 0 0.085163 -1.053759 1.506509 16 1 0 0.079249 1.057876 1.504783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786417 3.8638541 2.4535856 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2277059512 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=879586. SCF Done: E(RAM1) = 0.111690368004 A.U. after 17 cycles Convg = 0.4136D-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 -0.000033728 0.001763277 -0.000595638 2 6 0.000392014 0.000315765 0.000543049 3 6 -0.000139420 -0.000156366 0.000362877 4 6 -0.000101987 -0.002066392 -0.000392543 5 1 -0.000161261 -0.000357102 0.000149908 6 1 -0.000030729 0.000352662 0.000196154 7 1 0.000052675 0.000155189 -0.000014754 8 1 -0.000067308 -0.000032393 -0.000005950 9 6 -0.000757347 -0.001887658 0.000405947 10 1 0.000682986 -0.000424728 -0.000211774 11 1 0.000246739 -0.000067907 -0.000399314 12 6 -0.000130292 0.002052420 0.000357771 13 1 0.000668230 0.000283688 -0.000077065 14 1 0.000105475 -0.000003693 -0.000358221 15 1 -0.000315740 -0.000252720 0.000031101 16 1 -0.000410305 0.000325959 0.000008452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002066392 RMS 0.000640364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002192591 RMS 0.000230866 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 --- -0.04410 0.01177 0.01392 0.02126 0.02671 Eigenvalues --- 0.02715 0.03052 0.03623 0.03931 0.04522 Eigenvalues --- 0.04740 0.04912 0.05440 0.05613 0.05844 Eigenvalues --- 0.06025 0.06053 0.06474 0.07744 0.08750 Eigenvalues --- 0.09132 0.10526 0.10775 0.12551 0.12603 Eigenvalues --- 0.12991 0.13244 0.15869 0.24954 0.25133 Eigenvalues --- 0.27495 0.28021 0.28146 0.28626 0.28953 Eigenvalues --- 0.29432 0.33433 0.33447 0.37098 0.38287 Eigenvalues --- 0.40441 0.49714 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.33942 0.33194 0.22705 0.22693 0.18414 D36 R8 R14 D74 D69 1 -0.18092 0.17076 0.16649 -0.16448 0.16376 RFO step: Lambda0=1.874161091D-06 Lambda=-4.58425016D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185338 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61117 0.00043 0.00000 0.00062 0.00062 2.61179 R2 2.63687 0.00160 0.00000 0.00412 0.00412 2.64099 R3 2.08327 -0.00021 0.00000 -0.00068 -0.00068 2.08259 R4 5.12258 0.00007 0.00000 0.00525 0.00525 5.12783 R5 5.23266 0.00010 0.00000 0.00772 0.00772 5.24037 R6 2.07704 -0.00002 0.00000 -0.00033 -0.00033 2.07671 R7 3.99936 -0.00009 0.00000 0.00666 0.00666 4.00602 R8 4.49784 0.00013 0.00000 0.01043 0.01043 4.50827 R9 4.53732 0.00013 0.00000 0.01037 0.01037 4.54769 R10 2.08014 -0.00001 0.00000 -0.00001 -0.00001 2.08013 R11 2.61201 0.00003 0.00000 -0.00043 -0.00043 2.61158 R12 2.07735 -0.00009 0.00000 -0.00064 -0.00064 2.07671 R13 4.00005 -0.00001 0.00000 0.00501 0.00501 4.00505 R14 4.50014 0.00022 0.00000 0.00995 0.00995 4.51009 R15 4.53101 0.00016 0.00000 0.01086 0.01086 4.54187 R16 2.08021 -0.00001 0.00000 -0.00010 -0.00010 2.08011 R17 2.08344 -0.00027 0.00000 -0.00090 -0.00090 2.08255 R18 5.12742 -0.00001 0.00000 0.00408 0.00408 5.13149 R19 5.23831 0.00002 0.00000 0.00847 0.00847 5.24677 R20 4.86890 -0.00006 0.00000 0.00004 0.00004 4.86893 R21 4.86401 0.00000 0.00000 0.00356 0.00356 4.86757 R22 2.07876 0.00028 0.00000 0.00106 0.00106 2.07982 R23 2.07687 0.00020 0.00000 0.00109 0.00109 2.07797 R24 2.61023 0.00219 0.00000 0.00403 0.00403 2.61426 R25 4.46522 0.00011 0.00000 0.00866 0.00866 4.47388 R26 2.07875 0.00036 0.00000 0.00115 0.00115 2.07989 R27 2.07706 0.00018 0.00000 0.00100 0.00100 2.07806 R28 4.47001 0.00007 0.00000 0.00844 0.00845 4.47846 A1 2.11687 0.00004 0.00000 -0.00024 -0.00024 2.11663 A2 2.08351 0.00011 0.00000 0.00141 0.00140 2.08491 A3 2.06850 -0.00014 0.00000 -0.00066 -0.00066 2.06784 A4 1.56819 0.00008 0.00000 -0.00015 -0.00015 1.56804 A5 1.76825 0.00006 0.00000 -0.00085 -0.00085 1.76740 A6 2.14361 0.00009 0.00000 0.00210 0.00210 2.14571 A7 1.74112 0.00006 0.00000 0.00248 0.00248 1.74359 A8 2.09347 -0.00001 0.00000 0.00000 0.00000 2.09346 A9 2.21260 0.00002 0.00000 -0.00119 -0.00120 2.21140 A10 2.11876 -0.00022 0.00000 -0.00193 -0.00193 2.11684 A11 1.54346 -0.00002 0.00000 -0.00159 -0.00159 1.54187 A12 1.47654 0.00006 0.00000 -0.00038 -0.00038 1.47616 A13 2.00056 0.00021 0.00000 0.00212 0.00212 2.00268 A14 0.79830 0.00008 0.00000 -0.00181 -0.00181 0.79649 A15 1.26335 0.00015 0.00000 0.00343 0.00343 1.26678 A16 2.01338 0.00014 0.00000 0.00080 0.00080 2.01418 A17 2.09230 0.00001 0.00000 0.00015 0.00015 2.09245 A18 2.21356 0.00004 0.00000 -0.00063 -0.00063 2.21292 A19 2.11963 -0.00023 0.00000 -0.00237 -0.00237 2.11726 A20 1.54956 -0.00009 0.00000 -0.00291 -0.00290 1.54666 A21 1.47569 0.00001 0.00000 -0.00135 -0.00135 1.47434 A22 2.00031 0.00020 0.00000 0.00228 0.00229 2.00259 A23 0.79912 0.00004 0.00000 -0.00198 -0.00198 0.79714 A24 1.25699 0.00018 0.00000 0.00465 0.00465 1.26163 A25 2.01022 0.00013 0.00000 0.00174 0.00173 2.01196 A26 2.11747 0.00001 0.00000 -0.00059 -0.00059 2.11688 A27 2.06798 -0.00011 0.00000 -0.00014 -0.00014 2.06784 A28 1.56820 0.00003 0.00000 0.00014 0.00014 1.56834 A29 1.77035 0.00003 0.00000 -0.00057 -0.00057 1.76977 A30 2.08349 0.00011 0.00000 0.00124 0.00124 2.08473 A31 2.14597 0.00008 0.00000 0.00170 0.00170 2.14767 A32 1.74380 0.00004 0.00000 0.00207 0.00207 1.74587 A33 1.92013 -0.00001 0.00000 -0.00060 -0.00060 1.91953 A34 0.83661 0.00000 0.00000 -0.00058 -0.00058 0.83603 A35 2.08871 0.00007 0.00000 0.00239 0.00239 2.09110 A36 1.57154 0.00000 0.00000 0.00031 0.00031 1.57185 A37 0.87335 -0.00006 0.00000 -0.00184 -0.00184 0.87151 A38 1.37905 -0.00001 0.00000 0.00146 0.00146 1.38051 A39 1.32293 0.00008 0.00000 0.00329 0.00329 1.32622 A40 2.34870 -0.00003 0.00000 -0.00048 -0.00048 2.34822 A41 0.76381 0.00003 0.00000 -0.00010 -0.00010 0.76370 A42 2.01479 -0.00008 0.00000 -0.00177 -0.00178 2.01301 A43 2.09086 0.00009 0.00000 0.00092 0.00092 2.09177 A44 1.27226 0.00021 0.00000 0.00513 0.00513 1.27738 A45 2.09856 -0.00005 0.00000 -0.00143 -0.00143 2.09713 A46 2.05448 0.00006 0.00000 0.00264 0.00264 2.05712 A47 1.72751 -0.00012 0.00000 -0.00147 -0.00147 1.72604 A48 0.83755 0.00007 0.00000 -0.00074 -0.00074 0.83680 A49 1.57525 -0.00011 0.00000 -0.00030 -0.00030 1.57495 A50 2.08898 0.00012 0.00000 0.00191 0.00191 2.09089 A51 0.87323 0.00002 0.00000 -0.00162 -0.00162 0.87161 A52 1.92081 -0.00004 0.00000 -0.00090 -0.00090 1.91991 A53 2.35043 -0.00005 0.00000 -0.00117 -0.00117 2.34926 A54 1.37442 -0.00001 0.00000 0.00138 0.00138 1.37579 A55 1.32864 0.00009 0.00000 0.00249 0.00249 1.33114 A56 0.76403 0.00004 0.00000 -0.00044 -0.00044 0.76359 A57 2.09123 0.00013 0.00000 0.00108 0.00108 2.09231 A58 2.09834 -0.00012 0.00000 -0.00140 -0.00141 2.09694 A59 1.72426 -0.00011 0.00000 -0.00137 -0.00137 1.72289 A60 2.01305 -0.00003 0.00000 -0.00114 -0.00114 2.01191 A61 1.27555 0.00015 0.00000 0.00421 0.00421 1.27976 A62 2.05862 0.00009 0.00000 0.00158 0.00158 2.06020 D1 2.94769 0.00007 0.00000 -0.00090 -0.00090 2.94680 D2 0.97498 0.00010 0.00000 0.00272 0.00272 0.97770 D3 -0.60932 0.00005 0.00000 0.00013 0.00013 -0.60919 D4 -0.01023 -0.00002 0.00000 -0.00408 -0.00408 -0.01430 D5 -1.98294 0.00001 0.00000 -0.00046 -0.00046 -1.98340 D6 2.71594 -0.00004 0.00000 -0.00305 -0.00305 2.71289 D7 -0.00068 0.00001 0.00000 0.00014 0.00014 -0.00054 D8 -2.96061 -0.00010 0.00000 -0.00324 -0.00324 -2.96385 D9 -0.72424 -0.00002 0.00000 -0.00114 -0.00114 -0.72539 D10 -1.07508 -0.00007 0.00000 -0.00117 -0.00117 -1.07625 D11 2.95878 0.00012 0.00000 0.00350 0.00350 2.96228 D12 -0.00116 0.00002 0.00000 0.00012 0.00012 -0.00103 D13 2.23521 0.00010 0.00000 0.00222 0.00222 2.23743 D14 1.88437 0.00005 0.00000 0.00219 0.00219 1.88657 D15 0.72507 0.00002 0.00000 0.00133 0.00133 0.72640 D16 -2.23487 -0.00009 0.00000 -0.00205 -0.00205 -2.23691 D17 0.00150 -0.00001 0.00000 0.00005 0.00005 0.00155 D18 -0.34933 -0.00006 0.00000 0.00002 0.00002 -0.34931 D19 1.07760 0.00006 0.00000 0.00132 0.00132 1.07892 D20 -1.88233 -0.00004 0.00000 -0.00206 -0.00206 -1.88439 D21 0.35404 0.00004 0.00000 0.00004 0.00004 0.35407 D22 0.00320 -0.00001 0.00000 0.00001 0.00001 0.00321 D23 -2.80284 0.00005 0.00000 0.00059 0.00059 -2.80225 D24 -0.00295 0.00002 0.00000 -0.00010 -0.00010 -0.00305 D25 -2.18628 -0.00011 0.00000 -0.00199 -0.00199 -2.18827 D26 -1.77074 0.00007 0.00000 0.00119 0.00119 -1.76955 D27 1.30741 0.00012 0.00000 0.00062 0.00062 1.30803 D28 -2.17589 0.00009 0.00000 -0.00007 -0.00007 -2.17596 D29 1.92397 -0.00004 0.00000 -0.00195 -0.00196 1.92201 D30 2.33951 0.00014 0.00000 0.00122 0.00122 2.34073 D31 1.93971 0.00004 0.00000 0.00112 0.00112 1.94083 D32 -2.94910 -0.00004 0.00000 0.00125 0.00125 -2.94784 D33 0.00925 0.00004 0.00000 0.00452 0.00452 0.01377 D34 -0.96715 -0.00013 0.00000 -0.00375 -0.00375 -0.97090 D35 1.99120 -0.00005 0.00000 -0.00049 -0.00048 1.99072 D36 0.60954 -0.00003 0.00000 0.00054 0.00054 0.61008 D37 -2.71530 0.00006 0.00000 0.00381 0.00381 -2.71149 D38 2.80439 -0.00004 0.00000 -0.00085 -0.00085 2.80354 D39 2.17723 0.00016 0.00000 0.00219 0.00219 2.17942 D40 -0.00295 0.00002 0.00000 -0.00010 -0.00010 -0.00305 D41 1.77226 -0.00012 0.00000 -0.00198 -0.00198 1.77029 D42 -1.30546 -0.00011 0.00000 -0.00016 -0.00017 -1.30563 D43 -1.93262 0.00009 0.00000 0.00288 0.00288 -1.92974 D44 2.17038 -0.00005 0.00000 0.00059 0.00059 2.17097 D45 -2.33759 -0.00019 0.00000 -0.00129 -0.00129 -2.33888 D46 1.02092 -0.00009 0.00000 -0.00202 -0.00203 1.01889 D47 -0.40127 -0.00003 0.00000 0.00001 0.00001 -0.40125 D48 0.00510 0.00003 0.00000 -0.00006 -0.00006 0.00504 D49 -0.04360 0.00000 0.00000 0.00005 0.00006 -0.04354 D50 1.78023 0.00009 0.00000 0.00258 0.00258 1.78281 D51 -1.80118 0.00003 0.00000 -0.00147 -0.00147 -1.80265 D52 0.46285 -0.00002 0.00000 -0.00153 -0.00152 0.46132 D53 0.00152 -0.00001 0.00000 0.00005 0.00005 0.00157 D54 0.40789 0.00005 0.00000 -0.00003 -0.00003 0.40786 D55 0.35919 0.00002 0.00000 0.00009 0.00009 0.35928 D56 2.18301 0.00011 0.00000 0.00262 0.00262 2.18563 D57 -1.39840 0.00005 0.00000 -0.00143 -0.00143 -1.39983 D58 0.86563 0.00000 0.00000 -0.00149 -0.00149 0.86415 D59 -0.34738 -0.00006 0.00000 -0.00037 -0.00038 -0.34776 D60 0.05898 0.00000 0.00000 -0.00045 -0.00045 0.05853 D61 0.01029 -0.00003 0.00000 -0.00033 -0.00033 0.00995 D62 1.83411 0.00006 0.00000 0.00219 0.00219 1.83630 D63 -1.74730 0.00000 0.00000 -0.00186 -0.00186 -1.74916 D64 0.51673 -0.00005 0.00000 -0.00191 -0.00191 0.51482 D65 -2.17691 -0.00014 0.00000 -0.00345 -0.00345 -2.18035 D66 -1.77054 -0.00008 0.00000 -0.00352 -0.00352 -1.77406 D67 -1.81924 -0.00011 0.00000 -0.00340 -0.00340 -1.82264 D68 0.00458 -0.00001 0.00000 -0.00088 -0.00088 0.00371 D69 2.70636 -0.00008 0.00000 -0.00493 -0.00493 2.70143 D70 -1.31279 -0.00013 0.00000 -0.00498 -0.00498 -1.31778 D71 1.39994 -0.00002 0.00000 0.00294 0.00294 1.40288 D72 1.80631 0.00004 0.00000 0.00286 0.00286 1.80917 D73 1.75762 0.00001 0.00000 0.00298 0.00298 1.76060 D74 -2.70175 0.00011 0.00000 0.00551 0.00551 -2.69624 D75 0.00003 0.00005 0.00000 0.00146 0.00146 0.00148 D76 2.26406 -0.00001 0.00000 0.00140 0.00140 2.26546 D77 -0.86154 0.00004 0.00000 0.00167 0.00167 -0.85987 D78 -0.45517 0.00009 0.00000 0.00159 0.00159 -0.45358 D79 -0.50387 0.00007 0.00000 0.00171 0.00171 -0.50216 D80 1.31995 0.00016 0.00000 0.00424 0.00424 1.32419 D81 -2.26146 0.00010 0.00000 0.00018 0.00019 -2.26127 D82 0.00258 0.00005 0.00000 0.00013 0.00013 0.00271 Item Value Threshold Converged? Maximum Force 0.002193 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.009305 0.001800 NO RMS Displacement 0.001853 0.001200 NO Predicted change in Energy=-2.201796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204208 0.789116 -0.292598 2 6 0 -0.287129 1.439615 0.511156 3 6 0 -0.491383 -1.385767 0.501710 4 6 0 -1.305092 -0.604782 -0.296933 5 1 0 -1.747942 1.357736 -1.064325 6 1 0 -1.925475 -1.084338 -1.071295 7 1 0 -0.458374 -2.473914 0.351598 8 1 0 -0.095963 2.512325 0.368191 9 6 0 1.403193 -0.794274 -0.241592 10 1 0 1.894730 -1.378379 0.551197 11 1 0 1.223174 -1.335268 -1.181839 12 6 0 1.501201 0.585656 -0.241559 13 1 0 2.073177 1.094717 0.549068 14 1 0 1.398029 1.146647 -1.181717 15 1 0 -0.026429 1.054073 1.508684 16 1 0 -0.178180 -1.048988 1.501774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382101 0.000000 3 C 2.422635 2.832771 0.000000 4 C 1.397550 2.422563 1.381988 0.000000 5 H 1.102061 2.150074 3.399738 2.153249 0.000000 6 H 2.153235 3.399804 2.149843 1.102037 2.448529 7 H 3.408610 3.920521 1.098948 2.152018 4.283616 8 H 2.152743 1.098950 3.920371 3.408920 2.472693 9 C 3.050945 2.900702 2.119382 2.715470 3.903548 10 H 3.874718 3.564155 2.386638 3.399505 4.833766 11 H 3.346034 3.584302 2.403455 2.776473 4.011684 12 C 2.713528 2.119893 2.899888 3.048850 3.439473 13 H 3.397506 2.385673 3.568195 3.875141 4.156100 14 H 2.773085 2.406534 3.580074 3.340241 3.155229 15 H 2.168406 1.100758 2.680112 2.765326 3.110658 16 H 2.766068 2.680734 1.100748 2.168548 3.852446 6 7 8 9 10 6 H 0.000000 7 H 2.471423 0.000000 8 H 4.284299 4.999419 0.000000 9 C 3.442756 2.576527 3.681426 0.000000 10 H 4.160877 2.603292 4.374235 1.100591 0.000000 11 H 3.160566 2.544710 4.352779 1.099612 1.859102 12 C 3.901211 3.681404 2.575806 1.383407 2.154243 13 H 4.833536 4.379826 2.597594 2.154602 2.479527 14 H 4.004393 4.348074 2.549373 2.156627 3.102493 15 H 3.851684 3.737929 1.852581 2.919533 3.244142 16 H 3.110462 1.852519 3.738278 2.367476 2.304138 11 12 13 14 15 11 H 0.000000 12 C 2.156705 0.000000 13 H 3.102156 1.100632 0.000000 14 H 2.488067 1.099661 1.858531 0.000000 15 H 3.809117 2.369898 2.308866 3.045638 0.000000 16 H 3.040976 2.920888 3.251419 3.808724 2.108540 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 1.259221 -0.695151 -0.284501 2 6 0 0.387815 -1.415007 0.510901 3 6 0 0.378686 1.417749 0.508893 4 6 0 1.254830 0.702392 -0.285165 5 1 0 1.849964 -1.219154 -1.053254 6 1 0 1.843051 1.229365 -1.053788 7 1 0 0.264904 2.500712 0.360801 8 1 0 0.279078 -2.498686 0.364253 9 6 0 -1.460370 0.687202 -0.250022 10 1 0 -2.000390 1.230521 0.540221 11 1 0 -1.314647 1.242707 -1.187745 12 6 0 -1.454132 -0.696186 -0.253608 13 1 0 -1.991984 -1.248977 0.531585 14 1 0 -1.302011 -1.245319 -1.194121 15 1 0 0.091410 -1.052841 1.507219 16 1 0 0.084330 1.055686 1.505843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3725598 3.8549480 2.4489563 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1557559810 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=879586. SCF Done: E(RAM1) = 0.111668611674 A.U. after 11 cycles Convg = 0.5438D-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 0.000302017 -0.000037962 0.000023435 2 6 -0.000167841 -0.000369635 -0.000134657 3 6 -0.000198368 0.000252664 0.000081737 4 6 0.000219319 0.000119639 -0.000044419 5 1 -0.000077346 -0.000294462 -0.000023035 6 1 -0.000024677 0.000304716 -0.000066431 7 1 0.000054735 -0.000029003 0.000080918 8 1 -0.000044035 -0.000000963 0.000070321 9 6 -0.000108780 0.000592251 0.000297538 10 1 0.000158895 -0.000007042 -0.000340939 11 1 -0.000033022 0.000185559 0.000072478 12 6 0.000014814 -0.000465847 0.000312901 13 1 0.000085907 -0.000072862 -0.000272009 14 1 -0.000139759 -0.000194172 0.000100180 15 1 -0.000002197 -0.000163503 -0.000099052 16 1 -0.000039663 0.000180623 -0.000058966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592251 RMS 0.000195550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000854006 RMS 0.000105965 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 --- -0.04364 0.00870 0.01229 0.02126 0.02671 Eigenvalues --- 0.02712 0.03051 0.03580 0.03930 0.04310 Eigenvalues --- 0.04738 0.04899 0.05438 0.05578 0.05847 Eigenvalues --- 0.06026 0.06041 0.06471 0.07745 0.08671 Eigenvalues --- 0.09124 0.10517 0.10775 0.12552 0.12608 Eigenvalues --- 0.12947 0.13244 0.15873 0.24970 0.25144 Eigenvalues --- 0.27491 0.28036 0.28198 0.28625 0.28964 Eigenvalues --- 0.29451 0.33429 0.33443 0.37223 0.38312 Eigenvalues --- 0.40460 0.50627 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.34256 0.33400 0.22857 0.22379 0.18472 R8 D36 R14 D74 D69 1 0.18271 -0.18085 0.17831 -0.15581 0.15556 RFO step: Lambda0=2.781985105D-07 Lambda=-1.59966910D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191986 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61179 -0.00026 0.00000 -0.00036 -0.00036 2.61144 R2 2.64099 -0.00074 0.00000 -0.00293 -0.00293 2.63806 R3 2.08259 -0.00010 0.00000 -0.00048 -0.00048 2.08211 R4 5.12783 -0.00002 0.00000 0.00245 0.00245 5.13028 R5 5.24037 -0.00009 0.00000 0.00347 0.00347 5.24384 R6 2.07671 0.00004 0.00000 0.00006 0.00006 2.07678 R7 4.00602 -0.00002 0.00000 0.00078 0.00078 4.00680 R8 4.50827 0.00004 0.00000 0.00648 0.00648 4.51475 R9 4.54769 -0.00003 0.00000 0.00470 0.00470 4.55239 R10 2.08013 0.00001 0.00000 0.00003 0.00003 2.08016 R11 2.61158 -0.00015 0.00000 0.00021 0.00021 2.61179 R12 2.07671 0.00006 0.00000 0.00010 0.00010 2.07681 R13 4.00505 0.00001 0.00000 0.00036 0.00036 4.00541 R14 4.51009 0.00004 0.00000 0.00656 0.00656 4.51665 R15 4.54187 0.00001 0.00000 0.00621 0.00621 4.54808 R16 2.08011 0.00000 0.00000 0.00008 0.00008 2.08019 R17 2.08255 -0.00007 0.00000 -0.00037 -0.00037 2.08218 R18 5.13149 0.00000 0.00000 0.00173 0.00172 5.13322 R19 5.24677 -0.00008 0.00000 0.00448 0.00448 5.25125 R20 4.86893 -0.00003 0.00000 -0.00297 -0.00297 4.86596 R21 4.86757 -0.00003 0.00000 -0.00058 -0.00058 4.86699 R22 2.07982 -0.00017 0.00000 -0.00065 -0.00065 2.07917 R23 2.07797 -0.00010 0.00000 -0.00019 -0.00019 2.07778 R24 2.61426 -0.00085 0.00000 -0.00187 -0.00186 2.61239 R25 4.47388 -0.00003 0.00000 0.00432 0.00432 4.47820 R26 2.07989 -0.00019 0.00000 -0.00077 -0.00077 2.07913 R27 2.07806 -0.00010 0.00000 -0.00023 -0.00022 2.07783 R28 4.47846 -0.00008 0.00000 0.00313 0.00313 4.48159 A1 2.11663 -0.00006 0.00000 -0.00154 -0.00155 2.11508 A2 2.08491 0.00012 0.00000 0.00281 0.00281 2.08772 A3 2.06784 -0.00006 0.00000 -0.00094 -0.00094 2.06690 A4 1.56804 0.00000 0.00000 0.00003 0.00003 1.56808 A5 1.76740 -0.00003 0.00000 -0.00077 -0.00077 1.76663 A6 2.14571 0.00006 0.00000 0.00198 0.00198 2.14769 A7 1.74359 0.00007 0.00000 0.00231 0.00231 1.74590 A8 2.09346 -0.00002 0.00000 -0.00041 -0.00041 2.09305 A9 2.21140 0.00004 0.00000 0.00025 0.00025 2.21165 A10 2.11684 -0.00001 0.00000 -0.00110 -0.00110 2.11574 A11 1.54187 -0.00003 0.00000 -0.00136 -0.00136 1.54052 A12 1.47616 0.00004 0.00000 0.00061 0.00061 1.47678 A13 2.00268 0.00002 0.00000 0.00091 0.00091 2.00359 A14 0.79649 -0.00005 0.00000 -0.00126 -0.00126 0.79523 A15 1.26678 0.00003 0.00000 0.00321 0.00321 1.26999 A16 2.01418 -0.00004 0.00000 0.00113 0.00112 2.01530 A17 2.09245 0.00003 0.00000 0.00013 0.00013 2.09257 A18 2.21292 0.00000 0.00000 -0.00002 -0.00002 2.21290 A19 2.11726 -0.00005 0.00000 -0.00144 -0.00144 2.11582 A20 1.54666 -0.00007 0.00000 -0.00281 -0.00281 1.54385 A21 1.47434 0.00003 0.00000 -0.00041 -0.00041 1.47393 A22 2.00259 0.00003 0.00000 0.00099 0.00099 2.00358 A23 0.79714 -0.00005 0.00000 -0.00159 -0.00159 0.79555 A24 1.26163 0.00007 0.00000 0.00434 0.00434 1.26597 A25 2.01196 -0.00002 0.00000 0.00182 0.00182 2.01378 A26 2.11688 -0.00006 0.00000 -0.00164 -0.00165 2.11523 A27 2.06784 -0.00006 0.00000 -0.00098 -0.00098 2.06687 A28 1.56834 -0.00002 0.00000 0.00017 0.00017 1.56851 A29 1.76977 -0.00005 0.00000 -0.00066 -0.00066 1.76912 A30 2.08473 0.00012 0.00000 0.00295 0.00295 2.08768 A31 2.14767 0.00006 0.00000 0.00164 0.00164 2.14931 A32 1.74587 0.00007 0.00000 0.00198 0.00198 1.74785 A33 1.91953 -0.00003 0.00000 -0.00092 -0.00092 1.91861 A34 0.83603 -0.00001 0.00000 0.00015 0.00015 0.83618 A35 2.09110 0.00003 0.00000 0.00359 0.00358 2.09469 A36 1.57185 0.00001 0.00000 0.00010 0.00010 1.57195 A37 0.87151 -0.00004 0.00000 -0.00083 -0.00083 0.87068 A38 1.38051 0.00000 0.00000 0.00173 0.00173 1.38225 A39 1.32622 0.00006 0.00000 0.00371 0.00371 1.32993 A40 2.34822 -0.00001 0.00000 -0.00033 -0.00033 2.34788 A41 0.76370 0.00003 0.00000 0.00034 0.00034 0.76404 A42 2.01301 0.00002 0.00000 -0.00089 -0.00090 2.01211 A43 2.09177 0.00004 0.00000 0.00033 0.00033 2.09210 A44 1.27738 0.00011 0.00000 0.00539 0.00539 1.28278 A45 2.09713 -0.00007 0.00000 -0.00190 -0.00190 2.09523 A46 2.05712 0.00005 0.00000 0.00327 0.00327 2.06038 A47 1.72604 -0.00007 0.00000 -0.00194 -0.00194 1.72410 A48 0.83680 -0.00005 0.00000 -0.00037 -0.00037 0.83644 A49 1.57495 0.00001 0.00000 -0.00031 -0.00031 1.57464 A50 2.09089 0.00002 0.00000 0.00306 0.00306 2.09394 A51 0.87161 -0.00005 0.00000 -0.00088 -0.00088 0.87072 A52 1.91991 -0.00006 0.00000 -0.00138 -0.00138 1.91853 A53 2.34926 -0.00005 0.00000 -0.00117 -0.00117 2.34808 A54 1.37579 0.00003 0.00000 0.00198 0.00198 1.37778 A55 1.33114 0.00005 0.00000 0.00296 0.00296 1.33409 A56 0.76359 0.00002 0.00000 0.00012 0.00012 0.76370 A57 2.09231 0.00001 0.00000 0.00020 0.00020 2.09250 A58 2.09694 -0.00005 0.00000 -0.00179 -0.00179 2.09515 A59 1.72289 -0.00009 0.00000 -0.00214 -0.00214 1.72075 A60 2.01191 0.00004 0.00000 -0.00009 -0.00010 2.01182 A61 1.27976 0.00010 0.00000 0.00475 0.00475 1.28451 A62 2.06020 0.00005 0.00000 0.00234 0.00233 2.06253 D1 2.94680 0.00007 0.00000 0.00100 0.00100 2.94780 D2 0.97770 0.00010 0.00000 0.00332 0.00331 0.98101 D3 -0.60919 0.00004 0.00000 -0.00048 -0.00048 -0.60967 D4 -0.01430 0.00004 0.00000 -0.00104 -0.00104 -0.01534 D5 -1.98340 0.00007 0.00000 0.00128 0.00128 -1.98212 D6 2.71289 0.00001 0.00000 -0.00252 -0.00252 2.71037 D7 -0.00054 0.00001 0.00000 0.00041 0.00041 -0.00013 D8 -2.96385 -0.00004 0.00000 -0.00200 -0.00200 -2.96585 D9 -0.72539 0.00000 0.00000 -0.00030 -0.00030 -0.72569 D10 -1.07625 0.00000 0.00000 -0.00041 -0.00041 -1.07667 D11 2.96228 0.00006 0.00000 0.00280 0.00280 2.96508 D12 -0.00103 0.00001 0.00000 0.00039 0.00039 -0.00064 D13 2.23743 0.00004 0.00000 0.00209 0.00209 2.23952 D14 1.88657 0.00005 0.00000 0.00198 0.00198 1.88854 D15 0.72640 0.00002 0.00000 0.00077 0.00077 0.72717 D16 -2.23691 -0.00003 0.00000 -0.00164 -0.00164 -2.23855 D17 0.00155 0.00000 0.00000 0.00006 0.00006 0.00161 D18 -0.34931 0.00001 0.00000 -0.00005 -0.00005 -0.34936 D19 1.07892 0.00002 0.00000 0.00088 0.00088 1.07980 D20 -1.88439 -0.00003 0.00000 -0.00153 -0.00153 -1.88592 D21 0.35407 0.00000 0.00000 0.00016 0.00016 0.35424 D22 0.00321 0.00001 0.00000 0.00005 0.00005 0.00326 D23 -2.80225 0.00003 0.00000 0.00149 0.00149 -2.80076 D24 -0.00305 -0.00001 0.00000 -0.00011 -0.00011 -0.00316 D25 -2.18827 -0.00004 0.00000 -0.00139 -0.00139 -2.18966 D26 -1.76955 0.00011 0.00000 0.00230 0.00230 -1.76726 D27 1.30803 0.00009 0.00000 0.00177 0.00178 1.30981 D28 -2.17596 0.00004 0.00000 0.00018 0.00017 -2.17578 D29 1.92201 0.00002 0.00000 -0.00110 -0.00110 1.92091 D30 2.34073 0.00016 0.00000 0.00258 0.00259 2.34331 D31 1.94083 0.00015 0.00000 0.00316 0.00316 1.94400 D32 -2.94784 -0.00002 0.00000 -0.00001 -0.00001 -2.94785 D33 0.01377 0.00001 0.00000 0.00203 0.00203 0.01580 D34 -0.97090 -0.00010 0.00000 -0.00429 -0.00429 -0.97519 D35 1.99072 -0.00007 0.00000 -0.00226 -0.00225 1.98846 D36 0.61008 -0.00004 0.00000 0.00065 0.00065 0.61073 D37 -2.71149 -0.00001 0.00000 0.00269 0.00269 -2.70880 D38 2.80354 -0.00004 0.00000 -0.00174 -0.00174 2.80180 D39 2.17942 0.00006 0.00000 0.00181 0.00181 2.18124 D40 -0.00305 -0.00001 0.00000 -0.00011 -0.00011 -0.00316 D41 1.77029 -0.00011 0.00000 -0.00262 -0.00262 1.76767 D42 -1.30563 -0.00011 0.00000 -0.00212 -0.00212 -1.30775 D43 -1.92974 -0.00001 0.00000 0.00144 0.00144 -1.92830 D44 2.17097 -0.00007 0.00000 -0.00049 -0.00049 2.17048 D45 -2.33888 -0.00017 0.00000 -0.00299 -0.00299 -2.34187 D46 1.01889 -0.00010 0.00000 -0.00351 -0.00352 1.01537 D47 -0.40125 0.00002 0.00000 -0.00053 -0.00053 -0.40178 D48 0.00504 -0.00001 0.00000 -0.00027 -0.00027 0.00477 D49 -0.04354 0.00003 0.00000 0.00059 0.00059 -0.04295 D50 1.78281 0.00005 0.00000 0.00307 0.00307 1.78588 D51 -1.80265 0.00004 0.00000 -0.00125 -0.00125 -1.80391 D52 0.46132 -0.00002 0.00000 -0.00122 -0.00122 0.46010 D53 0.00157 0.00000 0.00000 0.00006 0.00006 0.00163 D54 0.40786 -0.00002 0.00000 0.00031 0.00031 0.40817 D55 0.35928 0.00002 0.00000 0.00118 0.00118 0.36046 D56 2.18563 0.00004 0.00000 0.00366 0.00366 2.18929 D57 -1.39983 0.00002 0.00000 -0.00067 -0.00067 -1.40050 D58 0.86415 -0.00003 0.00000 -0.00064 -0.00064 0.86351 D59 -0.34776 -0.00002 0.00000 -0.00158 -0.00158 -0.34934 D60 0.05853 -0.00005 0.00000 -0.00132 -0.00132 0.05721 D61 0.00995 -0.00001 0.00000 -0.00046 -0.00046 0.00949 D62 1.83630 0.00001 0.00000 0.00202 0.00202 1.83832 D63 -1.74916 0.00000 0.00000 -0.00230 -0.00230 -1.75146 D64 0.51482 -0.00006 0.00000 -0.00227 -0.00227 0.51254 D65 -2.18035 -0.00005 0.00000 -0.00453 -0.00453 -2.18488 D66 -1.77406 -0.00008 0.00000 -0.00427 -0.00427 -1.77833 D67 -1.82264 -0.00004 0.00000 -0.00341 -0.00341 -1.82605 D68 0.00371 -0.00002 0.00000 -0.00093 -0.00093 0.00278 D69 2.70143 -0.00004 0.00000 -0.00525 -0.00525 2.69618 D70 -1.31778 -0.00009 0.00000 -0.00522 -0.00522 -1.32300 D71 1.40288 -0.00001 0.00000 0.00200 0.00200 1.40488 D72 1.80917 -0.00004 0.00000 0.00225 0.00225 1.81143 D73 1.76060 0.00000 0.00000 0.00312 0.00312 1.76371 D74 -2.69624 0.00002 0.00000 0.00560 0.00560 -2.69064 D75 0.00148 0.00001 0.00000 0.00127 0.00127 0.00276 D76 2.26546 -0.00005 0.00000 0.00130 0.00130 2.26677 D77 -0.85987 0.00004 0.00000 0.00062 0.00062 -0.85925 D78 -0.45358 0.00001 0.00000 0.00088 0.00088 -0.45270 D79 -0.50216 0.00005 0.00000 0.00174 0.00174 -0.50041 D80 1.32419 0.00007 0.00000 0.00423 0.00423 1.32842 D81 -2.26127 0.00006 0.00000 -0.00010 -0.00010 -2.26137 D82 0.00271 0.00000 0.00000 -0.00007 -0.00007 0.00264 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.010055 0.001800 NO RMS Displacement 0.001921 0.001200 NO Predicted change in Energy=-7.867191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204819 0.788481 -0.293446 2 6 0 -0.287823 1.436992 0.511682 3 6 0 -0.491778 -1.383035 0.502626 4 6 0 -1.305592 -0.603871 -0.297878 5 1 0 -1.750018 1.356231 -1.064419 6 1 0 -1.927032 -1.082255 -1.071842 7 1 0 -0.457201 -2.471377 0.353884 8 1 0 -0.096297 2.509882 0.370303 9 6 0 1.403542 -0.793908 -0.241195 10 1 0 1.897876 -1.378477 0.549031 11 1 0 1.225640 -1.333181 -1.182717 12 6 0 1.501866 0.585011 -0.241210 13 1 0 2.076226 1.093764 0.547319 14 1 0 1.399676 1.144174 -1.182425 15 1 0 -0.029524 1.049413 1.509061 16 1 0 -0.181410 -1.043667 1.502744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381912 0.000000 3 C 2.420257 2.827407 0.000000 4 C 1.396001 2.419993 1.382099 0.000000 5 H 1.101808 2.151426 3.397408 2.151070 0.000000 6 H 2.151079 3.397228 2.151598 1.101843 2.444913 7 H 3.406559 3.915219 1.099003 2.152240 4.281769 8 H 2.152349 1.098983 3.915191 3.406511 2.474698 9 C 3.051267 2.899043 2.119571 2.716382 3.904579 10 H 3.877137 3.564483 2.390109 3.402862 4.836215 11 H 3.346548 3.582655 2.406739 2.778843 4.012665 12 C 2.714825 2.120307 2.898468 3.049340 3.441977 13 H 3.400786 2.389101 3.568078 3.877243 4.160136 14 H 2.774923 2.409023 3.578238 3.340144 3.159030 15 H 2.167588 1.100772 2.672713 2.761653 3.110793 16 H 2.762324 2.673424 1.100789 2.167821 3.848424 6 7 8 9 10 6 H 0.000000 7 H 2.474421 0.000000 8 H 4.281918 4.994343 0.000000 9 C 3.444684 2.574954 3.679466 0.000000 10 H 4.164721 2.603632 4.373557 1.100247 0.000000 11 H 3.164585 2.547270 4.350692 1.099513 1.858199 12 C 3.902188 3.678803 2.575500 1.382420 2.153274 13 H 4.835578 4.377888 2.599343 2.153500 2.478666 14 H 4.004523 4.345164 2.552265 2.154551 3.099985 15 H 3.847805 3.730054 1.853159 2.918031 3.245177 16 H 3.110817 1.853186 3.730600 2.369763 2.311946 11 12 13 14 15 11 H 0.000000 12 C 2.154576 0.000000 13 H 3.099449 1.100226 0.000000 14 H 2.483461 1.099542 1.858030 0.000000 15 H 3.807605 2.371555 2.315404 3.048883 0.000000 16 H 3.045539 2.920168 3.252440 3.807442 2.098593 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 1.260291 -0.693303 -0.285432 2 6 0 0.389539 -1.411941 0.511456 3 6 0 0.377857 1.415441 0.509647 4 6 0 1.254595 0.702686 -0.286286 5 1 0 1.852861 -1.215822 -1.053427 6 1 0 1.843408 1.229073 -1.054579 7 1 0 0.261459 2.498359 0.362852 8 1 0 0.281452 -2.495943 0.366466 9 6 0 -1.461485 0.685423 -0.249613 10 1 0 -2.004763 1.228541 0.538052 11 1 0 -1.318319 1.239133 -1.188674 12 6 0 -1.454340 -0.696974 -0.253160 13 1 0 -1.994001 -1.250089 0.529991 14 1 0 -1.302880 -1.244272 -1.194709 15 1 0 0.095104 -1.047777 1.507645 16 1 0 0.086935 1.050800 1.506711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3823885 3.8501245 2.4509044 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1774204124 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=879586. SCF Done: E(RAM1) = 0.111666355414 A.U. after 11 cycles Convg = 0.3296D-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 0.000024868 0.001075772 -0.000157660 2 6 0.000498195 0.000294101 -0.000096927 3 6 0.000285306 -0.000281548 -0.000130190 4 6 -0.000075874 -0.001192191 -0.000084186 5 1 0.000000093 0.000041940 -0.000104042 6 1 0.000039849 -0.000035154 -0.000100139 7 1 0.000021423 0.000016550 0.000153022 8 1 0.000001194 -0.000017102 0.000139213 9 6 -0.000342994 -0.000747575 0.000223243 10 1 0.000029734 -0.000177992 -0.000025678 11 1 -0.000282645 -0.000040682 0.000035162 12 6 -0.000176114 0.000850273 0.000265291 13 1 0.000026575 0.000156845 0.000020655 14 1 -0.000276492 0.000068468 0.000060917 15 1 0.000136795 -0.000034101 -0.000104279 16 1 0.000090087 0.000022396 -0.000094402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192191 RMS 0.000323827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001342937 RMS 0.000143599 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 --- -0.04572 0.00848 0.01242 0.02126 0.02672 Eigenvalues --- 0.02737 0.03050 0.03298 0.03823 0.03997 Eigenvalues --- 0.04737 0.04844 0.05428 0.05572 0.05851 Eigenvalues --- 0.05985 0.06033 0.06453 0.07746 0.08529 Eigenvalues --- 0.09122 0.10505 0.10827 0.12553 0.12641 Eigenvalues --- 0.12919 0.13240 0.15883 0.24972 0.25146 Eigenvalues --- 0.27475 0.28044 0.28195 0.28609 0.28962 Eigenvalues --- 0.29438 0.33429 0.33444 0.37722 0.38318 Eigenvalues --- 0.40433 0.51794 Eigenvectors required to have negative eigenvalues: R13 R7 R20 R21 D3 1 0.32050 0.31850 0.23181 0.21732 0.18677 D36 D74 D69 D6 D37 1 -0.18638 -0.18628 0.18354 0.16220 -0.16201 RFO step: Lambda0=1.007375602D-06 Lambda=-1.08639740D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071925 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61144 0.00031 0.00000 0.00013 0.00013 2.61157 R2 2.63806 0.00134 0.00000 0.00292 0.00292 2.64098 R3 2.08211 0.00009 0.00000 0.00020 0.00020 2.08232 R4 5.13028 -0.00002 0.00000 -0.00129 -0.00129 5.12899 R5 5.24384 -0.00012 0.00000 -0.00415 -0.00415 5.23970 R6 2.07678 -0.00005 0.00000 -0.00012 -0.00012 2.07665 R7 4.00680 -0.00009 0.00000 -0.00023 -0.00023 4.00657 R8 4.51475 -0.00009 0.00000 -0.00083 -0.00083 4.51392 R9 4.55239 -0.00013 0.00000 -0.00265 -0.00265 4.54975 R10 2.08016 0.00001 0.00000 0.00003 0.00003 2.08018 R11 2.61179 0.00019 0.00000 -0.00014 -0.00014 2.61164 R12 2.07681 -0.00006 0.00000 -0.00016 -0.00016 2.07665 R13 4.00541 -0.00005 0.00000 0.00075 0.00075 4.00616 R14 4.51665 -0.00006 0.00000 -0.00018 -0.00018 4.51647 R15 4.54808 -0.00011 0.00000 -0.00186 -0.00186 4.54622 R16 2.08019 0.00001 0.00000 0.00000 0.00000 2.08018 R17 2.08218 0.00006 0.00000 0.00014 0.00014 2.08232 R18 5.13322 -0.00005 0.00000 -0.00123 -0.00123 5.13199 R19 5.25125 -0.00015 0.00000 -0.00431 -0.00431 5.24694 R20 4.86596 0.00002 0.00000 0.00170 0.00170 4.86766 R21 4.86699 0.00001 0.00000 0.00088 0.00088 4.86787 R22 2.07917 0.00011 0.00000 0.00029 0.00029 2.07945 R23 2.07778 0.00011 0.00000 0.00024 0.00024 2.07802 R24 2.61239 0.00110 0.00000 0.00106 0.00106 2.61345 R25 4.47820 -0.00010 0.00000 -0.00210 -0.00210 4.47611 R26 2.07913 0.00013 0.00000 0.00032 0.00032 2.07945 R27 2.07783 0.00009 0.00000 0.00022 0.00022 2.07805 R28 4.48159 -0.00013 0.00000 -0.00283 -0.00283 4.47875 A1 2.11508 0.00001 0.00000 0.00020 0.00020 2.11529 A2 2.08772 -0.00001 0.00000 0.00002 0.00002 2.08774 A3 2.06690 -0.00001 0.00000 -0.00023 -0.00023 2.06667 A4 1.56808 -0.00002 0.00000 -0.00005 -0.00005 1.56802 A5 1.76663 0.00000 0.00000 0.00016 0.00016 1.76679 A6 2.14769 0.00002 0.00000 -0.00016 -0.00016 2.14753 A7 1.74590 -0.00001 0.00000 -0.00046 -0.00046 1.74544 A8 2.09305 0.00007 0.00000 0.00067 0.00067 2.09372 A9 2.21165 -0.00003 0.00000 -0.00036 -0.00036 2.21130 A10 2.11574 -0.00005 0.00000 0.00022 0.00022 2.11596 A11 1.54052 0.00001 0.00000 -0.00009 -0.00009 1.54043 A12 1.47678 0.00007 0.00000 0.00084 0.00084 1.47761 A13 2.00359 -0.00001 0.00000 -0.00039 -0.00040 2.00319 A14 0.79523 0.00006 0.00000 0.00034 0.00034 0.79557 A15 1.26999 -0.00002 0.00000 -0.00106 -0.00106 1.26893 A16 2.01530 0.00001 0.00000 -0.00100 -0.00100 2.01430 A17 2.09257 0.00007 0.00000 0.00072 0.00072 2.09330 A18 2.21290 -0.00002 0.00000 -0.00073 -0.00073 2.21217 A19 2.11582 -0.00005 0.00000 0.00028 0.00028 2.11611 A20 1.54385 -0.00001 0.00000 -0.00016 -0.00016 1.54370 A21 1.47393 0.00006 0.00000 0.00089 0.00089 1.47482 A22 2.00358 -0.00001 0.00000 -0.00034 -0.00034 2.00324 A23 0.79555 0.00005 0.00000 0.00017 0.00017 0.79572 A24 1.26597 -0.00001 0.00000 -0.00099 -0.00099 1.26499 A25 2.01378 0.00002 0.00000 -0.00113 -0.00113 2.01265 A26 2.11523 0.00001 0.00000 0.00016 0.00016 2.11539 A27 2.06687 0.00000 0.00000 -0.00023 -0.00023 2.06664 A28 1.56851 -0.00003 0.00000 -0.00031 -0.00031 1.56820 A29 1.76912 -0.00002 0.00000 -0.00010 -0.00010 1.76901 A30 2.08768 -0.00001 0.00000 0.00007 0.00007 2.08775 A31 2.14931 0.00001 0.00000 -0.00019 -0.00019 2.14912 A32 1.74785 -0.00002 0.00000 -0.00051 -0.00051 1.74734 A33 1.91861 0.00009 0.00000 0.00039 0.00039 1.91900 A34 0.83618 0.00005 0.00000 0.00012 0.00012 0.83630 A35 2.09469 0.00002 0.00000 -0.00027 -0.00027 2.09442 A36 1.57195 0.00004 0.00000 0.00029 0.00029 1.57224 A37 0.87068 0.00004 0.00000 0.00034 0.00034 0.87102 A38 1.38225 -0.00007 0.00000 -0.00106 -0.00106 1.38119 A39 1.32993 -0.00002 0.00000 -0.00078 -0.00078 1.32915 A40 2.34788 0.00007 0.00000 0.00018 0.00018 2.34806 A41 0.76404 -0.00001 0.00000 -0.00017 -0.00017 0.76387 A42 2.01211 -0.00004 0.00000 -0.00048 -0.00048 2.01163 A43 2.09210 0.00004 0.00000 0.00097 0.00097 2.09307 A44 1.28278 0.00000 0.00000 -0.00018 -0.00018 1.28260 A45 2.09523 0.00001 0.00000 0.00012 0.00012 2.09535 A46 2.06038 -0.00004 0.00000 -0.00114 -0.00114 2.05924 A47 1.72410 0.00004 0.00000 0.00015 0.00015 1.72425 A48 0.83644 0.00007 0.00000 0.00024 0.00024 0.83667 A49 1.57464 0.00000 0.00000 0.00007 0.00007 1.57471 A50 2.09394 0.00004 0.00000 -0.00014 -0.00014 2.09380 A51 0.87072 0.00007 0.00000 0.00045 0.00045 0.87117 A52 1.91853 0.00007 0.00000 0.00027 0.00027 1.91880 A53 2.34808 0.00006 0.00000 0.00013 0.00013 2.34821 A54 1.37778 -0.00006 0.00000 -0.00091 -0.00091 1.37687 A55 1.33409 -0.00002 0.00000 -0.00081 -0.00081 1.33329 A56 0.76370 0.00000 0.00000 -0.00004 -0.00004 0.76367 A57 2.09250 0.00005 0.00000 0.00093 0.00093 2.09343 A58 2.09515 -0.00001 0.00000 0.00005 0.00005 2.09520 A59 1.72075 0.00005 0.00000 0.00009 0.00009 1.72084 A60 2.01182 -0.00003 0.00000 -0.00037 -0.00037 2.01144 A61 1.28451 -0.00001 0.00000 -0.00022 -0.00022 1.28429 A62 2.06253 -0.00003 0.00000 -0.00101 -0.00101 2.06152 D1 2.94780 0.00001 0.00000 0.00076 0.00076 2.94856 D2 0.98101 -0.00005 0.00000 0.00053 0.00053 0.98154 D3 -0.60967 0.00003 0.00000 0.00206 0.00206 -0.60761 D4 -0.01534 0.00004 0.00000 0.00082 0.00082 -0.01452 D5 -1.98212 -0.00002 0.00000 0.00059 0.00059 -1.98153 D6 2.71037 0.00006 0.00000 0.00213 0.00213 2.71250 D7 -0.00013 0.00001 0.00000 0.00023 0.00023 0.00010 D8 -2.96585 0.00004 0.00000 0.00023 0.00023 -2.96563 D9 -0.72569 0.00003 0.00000 -0.00032 -0.00032 -0.72601 D10 -1.07667 0.00000 0.00000 -0.00054 -0.00054 -1.07720 D11 2.96508 -0.00002 0.00000 0.00019 0.00019 2.96527 D12 -0.00064 0.00001 0.00000 0.00019 0.00019 -0.00045 D13 2.23952 0.00000 0.00000 -0.00036 -0.00036 2.23916 D14 1.88854 -0.00002 0.00000 -0.00058 -0.00058 1.88797 D15 0.72717 -0.00003 0.00000 0.00052 0.00052 0.72769 D16 -2.23855 0.00000 0.00000 0.00052 0.00052 -2.23803 D17 0.00161 0.00000 0.00000 -0.00003 -0.00003 0.00158 D18 -0.34936 -0.00003 0.00000 -0.00025 -0.00025 -0.34961 D19 1.07980 -0.00001 0.00000 0.00073 0.00073 1.08053 D20 -1.88592 0.00003 0.00000 0.00073 0.00073 -1.88520 D21 0.35424 0.00002 0.00000 0.00018 0.00018 0.35442 D22 0.00326 -0.00001 0.00000 -0.00004 -0.00004 0.00323 D23 -2.80076 0.00004 0.00000 0.00048 0.00048 -2.80028 D24 -0.00316 0.00001 0.00000 0.00006 0.00006 -0.00310 D25 -2.18966 -0.00007 0.00000 -0.00107 -0.00107 -2.19072 D26 -1.76726 -0.00004 0.00000 0.00008 0.00008 -1.76718 D27 1.30981 0.00005 0.00000 0.00088 0.00088 1.31069 D28 -2.17578 0.00002 0.00000 0.00047 0.00047 -2.17531 D29 1.92091 -0.00006 0.00000 -0.00066 -0.00066 1.92025 D30 2.34331 -0.00002 0.00000 0.00048 0.00048 2.34380 D31 1.94400 -0.00004 0.00000 0.00013 0.00013 1.94413 D32 -2.94785 0.00000 0.00000 -0.00055 -0.00055 -2.94841 D33 0.01580 -0.00003 0.00000 -0.00058 -0.00058 0.01522 D34 -0.97519 0.00003 0.00000 -0.00072 -0.00072 -0.97591 D35 1.98846 0.00000 0.00000 -0.00075 -0.00075 1.98772 D36 0.61073 -0.00003 0.00000 -0.00233 -0.00233 0.60841 D37 -2.70880 -0.00006 0.00000 -0.00235 -0.00236 -2.71115 D38 2.80180 -0.00003 0.00000 -0.00054 -0.00054 2.80126 D39 2.18124 0.00009 0.00000 0.00135 0.00135 2.18259 D40 -0.00316 0.00001 0.00000 0.00006 0.00006 -0.00310 D41 1.76767 0.00002 0.00000 -0.00005 -0.00005 1.76762 D42 -1.30775 -0.00005 0.00000 -0.00116 -0.00116 -1.30891 D43 -1.92830 0.00007 0.00000 0.00072 0.00072 -1.92758 D44 2.17048 -0.00001 0.00000 -0.00057 -0.00057 2.16992 D45 -2.34187 0.00000 0.00000 -0.00068 -0.00068 -2.34255 D46 1.01537 0.00002 0.00000 0.00037 0.00037 1.01574 D47 -0.40178 -0.00004 0.00000 -0.00023 -0.00023 -0.40202 D48 0.00477 0.00001 0.00000 -0.00008 -0.00008 0.00468 D49 -0.04295 0.00003 0.00000 0.00033 0.00033 -0.04262 D50 1.78588 0.00003 0.00000 0.00003 0.00003 1.78591 D51 -1.80391 0.00003 0.00000 0.00147 0.00147 -1.80244 D52 0.46010 0.00002 0.00000 0.00022 0.00022 0.46032 D53 0.00163 0.00000 0.00000 -0.00003 -0.00003 0.00160 D54 0.40817 0.00005 0.00000 0.00012 0.00012 0.40830 D55 0.36046 0.00007 0.00000 0.00053 0.00053 0.36099 D56 2.18929 0.00007 0.00000 0.00023 0.00023 2.18952 D57 -1.40050 0.00007 0.00000 0.00167 0.00167 -1.39882 D58 0.86351 0.00006 0.00000 0.00043 0.00043 0.86394 D59 -0.34934 -0.00009 0.00000 -0.00076 -0.00076 -0.35010 D60 0.05721 -0.00004 0.00000 -0.00061 -0.00061 0.05660 D61 0.00949 -0.00001 0.00000 -0.00020 -0.00020 0.00930 D62 1.83832 -0.00001 0.00000 -0.00050 -0.00050 1.83783 D63 -1.75146 -0.00002 0.00000 0.00094 0.00094 -1.75052 D64 0.51254 -0.00002 0.00000 -0.00030 -0.00030 0.51224 D65 -2.18488 -0.00008 0.00000 -0.00031 -0.00031 -2.18519 D66 -1.77833 -0.00003 0.00000 -0.00016 -0.00016 -1.77849 D67 -1.82605 0.00000 0.00000 0.00026 0.00026 -1.82579 D68 0.00278 0.00000 0.00000 -0.00004 -0.00004 0.00274 D69 2.69618 -0.00001 0.00000 0.00140 0.00140 2.69758 D70 -1.32300 -0.00002 0.00000 0.00015 0.00015 -1.32285 D71 1.40488 -0.00006 0.00000 -0.00174 -0.00174 1.40315 D72 1.81143 -0.00001 0.00000 -0.00158 -0.00158 1.80984 D73 1.76371 0.00001 0.00000 -0.00117 -0.00117 1.76254 D74 -2.69064 0.00001 0.00000 -0.00147 -0.00147 -2.69211 D75 0.00276 0.00001 0.00000 -0.00003 -0.00003 0.00272 D76 2.26677 0.00000 0.00000 -0.00128 -0.00128 2.26549 D77 -0.85925 -0.00005 0.00000 -0.00042 -0.00042 -0.85966 D78 -0.45270 0.00000 0.00000 -0.00027 -0.00027 -0.45296 D79 -0.50041 0.00002 0.00000 0.00014 0.00014 -0.50027 D80 1.32842 0.00002 0.00000 -0.00016 -0.00015 1.32826 D81 -2.26137 0.00002 0.00000 0.00128 0.00129 -2.26008 D82 0.00264 0.00001 0.00000 0.00004 0.00004 0.00268 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.003168 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-4.928032D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204259 0.789111 -0.293775 2 6 0 -0.287683 1.437900 0.511729 3 6 0 -0.492158 -1.384071 0.502832 4 6 0 -1.305204 -0.604780 -0.298198 5 1 0 -1.749154 1.356688 -1.065245 6 1 0 -1.926199 -1.082987 -1.072735 7 1 0 -0.457519 -2.472451 0.355013 8 1 0 -0.096246 2.510861 0.371275 9 6 0 1.403319 -0.794043 -0.241017 10 1 0 1.897410 -1.379653 0.548802 11 1 0 1.223964 -1.333340 -1.182400 12 6 0 1.501717 0.585432 -0.240959 13 1 0 2.075988 1.095108 0.547275 14 1 0 1.398147 1.144851 -1.182007 15 1 0 -0.028248 1.049662 1.508571 16 1 0 -0.180545 -1.044112 1.502359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381983 0.000000 3 C 2.421650 2.829383 0.000000 4 C 1.397549 2.421544 1.382023 0.000000 5 H 1.101916 2.151590 3.398626 2.152396 0.000000 6 H 2.152377 3.398549 2.151636 1.101918 2.446101 7 H 3.408274 3.917173 1.098918 2.152545 4.283428 8 H 2.152767 1.098918 3.917211 3.408371 2.475441 9 C 3.051004 2.899601 2.119970 2.715730 3.904239 10 H 3.877348 3.565755 2.390014 3.402143 4.836335 11 H 3.345253 3.582585 2.405754 2.776563 4.011160 12 C 2.714145 2.120187 2.899603 3.049375 3.441285 13 H 3.400150 2.388663 3.569828 3.877745 4.159370 14 H 2.772728 2.407621 3.578739 3.339227 3.156582 15 H 2.167796 1.100786 2.673906 2.762645 3.111319 16 H 2.763114 2.674549 1.100786 2.167921 3.849281 6 7 8 9 10 6 H 0.000000 7 H 2.475095 0.000000 8 H 4.283647 4.996416 0.000000 9 C 3.443971 2.575853 3.680488 0.000000 10 H 4.163818 2.603354 4.375189 1.100399 0.000000 11 H 3.161997 2.547272 4.351407 1.099642 1.858154 12 C 3.902061 3.680276 2.575965 1.382980 2.154496 13 H 4.835910 4.379851 2.598833 2.154711 2.481196 14 H 4.003308 4.346354 2.551839 2.155180 3.101304 15 H 3.848837 3.730984 1.852881 2.917137 3.245132 16 H 3.111259 1.852909 3.731527 2.368654 2.310791 11 12 13 14 15 11 H 0.000000 12 C 2.155259 0.000000 13 H 3.100819 1.100396 0.000000 14 H 2.484305 1.099658 1.858053 0.000000 15 H 3.806318 2.370055 2.313864 3.046781 0.000000 16 H 3.043720 2.919688 3.252751 3.806527 2.099314 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 1.258660 -0.696249 -0.285373 2 6 0 0.386829 -1.413540 0.511671 3 6 0 0.380577 1.415835 0.509902 4 6 0 1.255519 0.701296 -0.286275 5 1 0 1.850205 -1.219708 -1.053671 6 1 0 1.845069 1.226387 -1.054997 7 1 0 0.266088 2.498984 0.363950 8 1 0 0.276933 -2.497419 0.367623 9 6 0 -1.459936 0.688167 -0.249891 10 1 0 -2.002303 1.233346 0.537190 11 1 0 -1.314059 1.241709 -1.188785 12 6 0 -1.455295 -0.694801 -0.253305 13 1 0 -1.996013 -1.247829 0.529417 14 1 0 -1.303146 -1.242565 -1.194610 15 1 0 0.091579 -1.048231 1.507214 16 1 0 0.087521 1.051079 1.506296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773716 3.8516777 2.4501170 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1634579957 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=879586. SCF Done: E(RAM1) = 0.111660482051 A.U. after 11 cycles Convg = 0.2235D-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 0.000136727 -0.000135480 0.000037000 2 6 -0.000000528 -0.000071050 -0.000194576 3 6 -0.000045662 0.000073748 -0.000166894 4 6 0.000154676 0.000099914 0.000068640 5 1 0.000051393 -0.000075718 -0.000022493 6 1 0.000087552 0.000065153 -0.000036094 7 1 0.000000327 -0.000010194 0.000093260 8 1 -0.000020434 -0.000000558 0.000075005 9 6 -0.000013230 0.000069366 0.000110956 10 1 -0.000003055 -0.000004371 -0.000095790 11 1 -0.000225386 0.000065067 0.000088600 12 6 0.000013381 -0.000026170 0.000158701 13 1 -0.000023127 -0.000012694 -0.000063273 14 1 -0.000220771 -0.000034297 0.000102147 15 1 0.000069466 -0.000046033 -0.000084335 16 1 0.000038670 0.000043317 -0.000070856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225386 RMS 0.000090737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000262120 RMS 0.000035440 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 --- -0.04652 0.00230 0.01178 0.01434 0.02128 Eigenvalues --- 0.02675 0.02816 0.03052 0.03662 0.03968 Eigenvalues --- 0.04732 0.04804 0.05422 0.05578 0.05847 Eigenvalues --- 0.05970 0.06032 0.06430 0.07744 0.08493 Eigenvalues --- 0.09120 0.10502 0.10831 0.12540 0.12603 Eigenvalues --- 0.12904 0.13241 0.15879 0.24976 0.25157 Eigenvalues --- 0.27483 0.28054 0.28214 0.28609 0.28964 Eigenvalues --- 0.29460 0.33434 0.33458 0.38287 0.38862 Eigenvalues --- 0.40442 0.54998 Eigenvectors required to have negative eigenvalues: R13 R7 R20 R21 D3 1 0.30648 0.30475 0.23105 0.21894 0.19869 D36 D74 D69 D6 D37 1 -0.19743 -0.19121 0.18552 0.17079 -0.17053 RFO step: Lambda0=1.321585314D-07 Lambda=-3.38920693D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00601880 RMS(Int)= 0.00002347 Iteration 2 RMS(Cart)= 0.00001783 RMS(Int)= 0.00001092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61157 -0.00008 0.00000 -0.00022 -0.00024 2.61133 R2 2.64098 -0.00026 0.00000 -0.00771 -0.00771 2.63327 R3 2.08232 -0.00005 0.00000 -0.00103 -0.00103 2.08128 R4 5.12899 -0.00005 0.00000 -0.02490 -0.02488 5.10411 R5 5.23970 -0.00009 0.00000 -0.04471 -0.04472 5.19497 R6 2.07665 0.00000 0.00000 0.00080 0.00081 2.07747 R7 4.00657 -0.00003 0.00000 -0.02595 -0.02593 3.98064 R8 4.51392 -0.00001 0.00000 -0.01837 -0.01836 4.49556 R9 4.54975 -0.00007 0.00000 -0.03609 -0.03609 4.51365 R10 2.08018 0.00000 0.00000 0.00046 0.00043 2.08062 R11 2.61164 -0.00010 0.00000 -0.00078 -0.00079 2.61085 R12 2.07665 0.00001 0.00000 0.00065 0.00068 2.07733 R13 4.00616 -0.00002 0.00000 -0.01459 -0.01459 3.99157 R14 4.51647 -0.00001 0.00000 -0.01155 -0.01155 4.50492 R15 4.54622 -0.00006 0.00000 -0.02804 -0.02803 4.51818 R16 2.08018 0.00000 0.00000 0.00022 0.00021 2.08040 R17 2.08232 -0.00005 0.00000 -0.00097 -0.00097 2.08135 R18 5.13199 -0.00006 0.00000 -0.02337 -0.02336 5.10862 R19 5.24694 -0.00011 0.00000 -0.04671 -0.04673 5.20022 R20 4.86766 -0.00001 0.00000 -0.00053 -0.00054 4.86711 R21 4.86787 -0.00001 0.00000 -0.01079 -0.01080 4.85707 R22 2.07945 -0.00006 0.00000 -0.00005 -0.00004 2.07941 R23 2.07802 -0.00002 0.00000 -0.00052 -0.00051 2.07751 R24 2.61345 -0.00014 0.00000 -0.00096 -0.00096 2.61249 R25 4.47611 -0.00005 0.00000 -0.02364 -0.02363 4.45248 R26 2.07945 -0.00006 0.00000 0.00007 0.00007 2.07951 R27 2.07805 -0.00003 0.00000 -0.00037 -0.00037 2.07768 R28 4.47875 -0.00008 0.00000 -0.03118 -0.03117 4.44759 A1 2.11529 0.00001 0.00000 -0.00135 -0.00135 2.11394 A2 2.08774 0.00001 0.00000 0.00226 0.00226 2.09000 A3 2.06667 -0.00002 0.00000 -0.00105 -0.00106 2.06561 A4 1.56802 0.00002 0.00000 0.00196 0.00196 1.56998 A5 1.76679 0.00001 0.00000 0.00310 0.00312 1.76991 A6 2.14753 0.00000 0.00000 -0.00162 -0.00161 2.14592 A7 1.74544 0.00000 0.00000 -0.00448 -0.00448 1.74096 A8 2.09372 0.00004 0.00000 0.00062 0.00062 2.09434 A9 2.21130 0.00000 0.00000 0.00139 0.00138 2.21268 A10 2.11596 -0.00001 0.00000 0.00249 0.00248 2.11844 A11 1.54043 -0.00001 0.00000 0.00166 0.00165 1.54208 A12 1.47761 0.00003 0.00000 0.00811 0.00812 1.48573 A13 2.00319 -0.00003 0.00000 -0.00380 -0.00379 1.99940 A14 0.79557 -0.00001 0.00000 0.00519 0.00522 0.80079 A15 1.26893 -0.00001 0.00000 -0.00319 -0.00319 1.26574 A16 2.01430 -0.00002 0.00000 0.00012 0.00013 2.01443 A17 2.09330 0.00005 0.00000 0.00153 0.00154 2.09483 A18 2.21217 0.00000 0.00000 -0.00318 -0.00319 2.20898 A19 2.11611 -0.00002 0.00000 0.00328 0.00326 2.11937 A20 1.54370 -0.00002 0.00000 0.00129 0.00130 1.54500 A21 1.47482 0.00003 0.00000 0.00908 0.00909 1.48392 A22 2.00324 -0.00003 0.00000 -0.00337 -0.00337 1.99987 A23 0.79572 -0.00001 0.00000 0.00355 0.00356 0.79928 A24 1.26499 0.00001 0.00000 -0.00316 -0.00315 1.26183 A25 2.01265 -0.00001 0.00000 -0.00192 -0.00192 2.01073 A26 2.11539 0.00001 0.00000 -0.00141 -0.00143 2.11397 A27 2.06664 -0.00001 0.00000 -0.00129 -0.00130 2.06534 A28 1.56820 0.00001 0.00000 -0.00066 -0.00066 1.56754 A29 1.76901 0.00000 0.00000 0.00043 0.00044 1.76945 A30 2.08775 0.00000 0.00000 0.00266 0.00268 2.09043 A31 2.14912 -0.00001 0.00000 -0.00187 -0.00187 2.14724 A32 1.74734 -0.00001 0.00000 -0.00481 -0.00481 1.74253 A33 1.91900 -0.00002 0.00000 0.00049 0.00048 1.91948 A34 0.83630 0.00000 0.00000 0.00275 0.00275 0.83905 A35 2.09442 0.00000 0.00000 0.00433 0.00431 2.09873 A36 1.57224 -0.00001 0.00000 0.00009 0.00009 1.57234 A37 0.87102 -0.00002 0.00000 0.00531 0.00533 0.87635 A38 1.38119 -0.00001 0.00000 -0.00359 -0.00357 1.37762 A39 1.32915 0.00001 0.00000 -0.00333 -0.00331 1.32584 A40 2.34806 -0.00001 0.00000 0.00032 0.00029 2.34835 A41 0.76387 0.00000 0.00000 0.00086 0.00085 0.76472 A42 2.01163 0.00001 0.00000 -0.00014 -0.00015 2.01149 A43 2.09307 0.00002 0.00000 0.00430 0.00429 2.09736 A44 1.28260 0.00003 0.00000 0.00210 0.00210 1.28470 A45 2.09535 -0.00002 0.00000 -0.00133 -0.00134 2.09401 A46 2.05924 -0.00001 0.00000 -0.00449 -0.00450 2.05474 A47 1.72425 -0.00002 0.00000 -0.00189 -0.00190 1.72235 A48 0.83667 0.00000 0.00000 0.00360 0.00361 0.84028 A49 1.57471 -0.00002 0.00000 -0.00138 -0.00139 1.57332 A50 2.09380 0.00001 0.00000 0.00580 0.00579 2.09960 A51 0.87117 -0.00001 0.00000 0.00597 0.00599 0.87716 A52 1.91880 -0.00002 0.00000 -0.00038 -0.00038 1.91841 A53 2.34821 -0.00002 0.00000 0.00035 0.00033 2.34854 A54 1.37687 0.00000 0.00000 -0.00167 -0.00166 1.37521 A55 1.33329 0.00001 0.00000 -0.00326 -0.00325 1.33004 A56 0.76367 0.00000 0.00000 0.00242 0.00241 0.76608 A57 2.09343 0.00002 0.00000 0.00353 0.00352 2.09695 A58 2.09520 -0.00002 0.00000 -0.00204 -0.00205 2.09314 A59 1.72084 -0.00002 0.00000 -0.00238 -0.00238 1.71846 A60 2.01144 0.00001 0.00000 0.00063 0.00063 2.01208 A61 1.28429 0.00002 0.00000 0.00240 0.00239 1.28668 A62 2.06152 0.00000 0.00000 -0.00266 -0.00267 2.05885 D1 2.94856 0.00004 0.00000 0.01155 0.01155 2.96010 D2 0.98154 0.00002 0.00000 0.00701 0.00701 0.98855 D3 -0.60761 0.00003 0.00000 0.00872 0.00872 -0.59889 D4 -0.01452 0.00004 0.00000 0.01259 0.01259 -0.00192 D5 -1.98153 0.00001 0.00000 0.00805 0.00806 -1.97347 D6 2.71250 0.00003 0.00000 0.00975 0.00977 2.72227 D7 0.00010 0.00000 0.00000 0.00256 0.00256 0.00266 D8 -2.96563 0.00000 0.00000 0.00257 0.00258 -2.96304 D9 -0.72601 0.00000 0.00000 -0.00070 -0.00068 -0.72670 D10 -1.07720 -0.00001 0.00000 -0.00344 -0.00341 -1.08062 D11 2.96527 0.00001 0.00000 0.00186 0.00186 2.96713 D12 -0.00045 0.00001 0.00000 0.00188 0.00188 0.00143 D13 2.23916 0.00000 0.00000 -0.00140 -0.00139 2.23777 D14 1.88797 -0.00001 0.00000 -0.00413 -0.00412 1.88385 D15 0.72769 0.00001 0.00000 0.00292 0.00291 0.73060 D16 -2.23803 0.00001 0.00000 0.00294 0.00293 -2.23510 D17 0.00158 0.00000 0.00000 -0.00033 -0.00034 0.00124 D18 -0.34961 -0.00001 0.00000 -0.00307 -0.00306 -0.35268 D19 1.08053 0.00001 0.00000 0.00569 0.00567 1.08620 D20 -1.88520 0.00001 0.00000 0.00570 0.00569 -1.87950 D21 0.35442 0.00000 0.00000 0.00243 0.00242 0.35684 D22 0.00323 0.00000 0.00000 -0.00031 -0.00030 0.00292 D23 -2.80028 0.00001 0.00000 0.00501 0.00501 -2.79527 D24 -0.00310 0.00000 0.00000 0.00067 0.00067 -0.00243 D25 -2.19072 -0.00001 0.00000 -0.00508 -0.00509 -2.19582 D26 -1.76718 0.00002 0.00000 0.00357 0.00357 -1.76361 D27 1.31069 0.00002 0.00000 0.00553 0.00553 1.31622 D28 -2.17531 0.00001 0.00000 0.00118 0.00119 -2.17413 D29 1.92025 0.00000 0.00000 -0.00456 -0.00457 1.91567 D30 2.34380 0.00003 0.00000 0.00409 0.00408 2.34788 D31 1.94413 0.00002 0.00000 0.00651 0.00647 1.95060 D32 -2.94841 -0.00004 0.00000 -0.00936 -0.00935 -2.95776 D33 0.01522 -0.00004 0.00000 -0.00977 -0.00977 0.00545 D34 -0.97591 -0.00002 0.00000 -0.00872 -0.00871 -0.98462 D35 1.98772 -0.00002 0.00000 -0.00913 -0.00913 1.97859 D36 0.60841 -0.00003 0.00000 -0.01261 -0.01261 0.59579 D37 -2.71115 -0.00003 0.00000 -0.01302 -0.01304 -2.72419 D38 2.80126 -0.00001 0.00000 -0.00572 -0.00572 2.79554 D39 2.18259 0.00002 0.00000 0.00777 0.00779 2.19038 D40 -0.00310 0.00000 0.00000 0.00067 0.00067 -0.00243 D41 1.76762 -0.00002 0.00000 -0.00280 -0.00279 1.76483 D42 -1.30891 -0.00003 0.00000 -0.00872 -0.00872 -1.31763 D43 -1.92758 0.00001 0.00000 0.00478 0.00479 -1.92279 D44 2.16992 -0.00001 0.00000 -0.00233 -0.00233 2.16758 D45 -2.34255 -0.00004 0.00000 -0.00580 -0.00579 -2.34834 D46 1.01574 -0.00001 0.00000 -0.00354 -0.00351 1.01223 D47 -0.40202 0.00001 0.00000 -0.00405 -0.00406 -0.40607 D48 0.00468 0.00000 0.00000 -0.00109 -0.00109 0.00359 D49 -0.04262 0.00002 0.00000 0.00186 0.00186 -0.04077 D50 1.78591 0.00002 0.00000 0.00354 0.00354 1.78945 D51 -1.80244 0.00004 0.00000 0.00908 0.00908 -1.79336 D52 0.46032 0.00001 0.00000 0.00206 0.00207 0.46239 D53 0.00160 0.00000 0.00000 -0.00034 -0.00034 0.00125 D54 0.40830 -0.00002 0.00000 0.00262 0.00262 0.41092 D55 0.36099 0.00000 0.00000 0.00556 0.00557 0.36656 D56 2.18952 0.00001 0.00000 0.00725 0.00725 2.19678 D57 -1.39882 0.00003 0.00000 0.01279 0.01279 -1.38603 D58 0.86394 -0.00001 0.00000 0.00577 0.00579 0.86972 D59 -0.35010 -0.00001 0.00000 -0.00806 -0.00807 -0.35817 D60 0.05660 -0.00003 0.00000 -0.00510 -0.00510 0.05150 D61 0.00930 -0.00001 0.00000 -0.00216 -0.00215 0.00714 D62 1.83783 -0.00001 0.00000 -0.00047 -0.00047 1.83736 D63 -1.75052 0.00002 0.00000 0.00507 0.00507 -1.74545 D64 0.51224 -0.00002 0.00000 -0.00195 -0.00194 0.51030 D65 -2.18519 -0.00001 0.00000 -0.00747 -0.00747 -2.19266 D66 -1.77849 -0.00003 0.00000 -0.00451 -0.00451 -1.78300 D67 -1.82579 -0.00001 0.00000 -0.00157 -0.00156 -1.82735 D68 0.00274 0.00000 0.00000 0.00012 0.00012 0.00286 D69 2.69758 0.00002 0.00000 0.00566 0.00566 2.70324 D70 -1.32285 -0.00002 0.00000 -0.00136 -0.00135 -1.32419 D71 1.40315 -0.00003 0.00000 -0.01461 -0.01462 1.38853 D72 1.80984 -0.00005 0.00000 -0.01166 -0.01166 1.79819 D73 1.76254 -0.00003 0.00000 -0.00871 -0.00871 1.75383 D74 -2.69211 -0.00002 0.00000 -0.00702 -0.00702 -2.69914 D75 0.00272 0.00000 0.00000 -0.00148 -0.00148 0.00124 D76 2.26549 -0.00004 0.00000 -0.00851 -0.00849 2.25699 D77 -0.85966 0.00001 0.00000 -0.00603 -0.00604 -0.86571 D78 -0.45296 0.00000 0.00000 -0.00307 -0.00308 -0.45604 D79 -0.50027 0.00002 0.00000 -0.00013 -0.00013 -0.50040 D80 1.32826 0.00002 0.00000 0.00156 0.00155 1.32982 D81 -2.26008 0.00004 0.00000 0.00710 0.00709 -2.25299 D82 0.00268 0.00001 0.00000 0.00008 0.00008 0.00276 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.032626 0.001800 NO RMS Displacement 0.006019 0.001200 NO Predicted change in Energy=-1.700047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197614 0.785843 -0.297985 2 6 0 -0.282686 1.432696 0.510726 3 6 0 -0.490274 -1.381391 0.504172 4 6 0 -1.298986 -0.603926 -0.302277 5 1 0 -1.739415 1.352151 -1.071780 6 1 0 -1.915864 -1.080679 -1.080262 7 1 0 -0.459835 -2.471416 0.365151 8 1 0 -0.096647 2.508172 0.379168 9 6 0 1.397088 -0.791951 -0.238810 10 1 0 1.893255 -1.382207 0.546202 11 1 0 1.206698 -1.328518 -1.179271 12 6 0 1.495371 0.587023 -0.237967 13 1 0 2.072535 1.099459 0.546405 14 1 0 1.381780 1.145624 -1.178114 15 1 0 -0.019149 1.041042 1.505406 16 1 0 -0.172926 -1.037744 1.500754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381856 0.000000 3 C 2.416751 2.821741 0.000000 4 C 1.393468 2.416955 1.381603 0.000000 5 H 1.101369 2.152411 3.393557 2.147638 0.000000 6 H 2.147497 3.393459 2.152478 1.101404 2.439235 7 H 3.404967 3.910839 1.099275 2.153405 4.280392 8 H 2.153389 1.099349 3.911428 3.405165 2.477967 9 C 3.037336 2.886606 2.112249 2.703368 3.889557 10 H 3.868664 3.558041 2.383900 3.393530 4.826062 11 H 3.320829 3.563518 2.390919 2.751837 3.984611 12 C 2.700981 2.106464 2.892786 3.038244 3.427026 13 H 3.391935 2.378946 3.567127 3.871556 4.148896 14 H 2.749062 2.388522 3.566578 3.318813 3.129827 15 H 2.169360 1.101015 2.663195 2.758917 3.114160 16 H 2.758789 2.663696 1.100899 2.169592 3.844921 6 7 8 9 10 6 H 0.000000 7 H 2.478585 0.000000 8 H 4.280110 4.992835 0.000000 9 C 3.430314 2.575565 3.674772 0.000000 10 H 4.152793 2.599267 4.372947 1.100377 0.000000 11 H 3.133947 2.543381 4.341387 1.099372 1.857821 12 C 3.889372 3.679759 2.570252 1.382472 2.156641 13 H 4.827668 4.381427 2.591870 2.156438 2.488134 14 H 3.980007 4.342371 2.543111 2.153305 3.102386 15 H 3.845114 3.719105 1.851186 2.899634 3.232568 16 H 3.114693 1.851303 3.719852 2.356150 2.301940 11 12 13 14 15 11 H 0.000000 12 C 2.153760 0.000000 13 H 3.102049 1.100431 0.000000 14 H 2.480329 1.099461 1.858289 0.000000 15 H 3.784839 2.353561 2.301790 3.028996 0.000000 16 H 3.028274 2.906241 3.243535 3.789530 2.084471 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 -1.240245 0.717594 -0.283896 2 6 0 -0.353259 1.415430 0.513479 3 6 0 -0.404604 -1.405844 0.511970 4 6 0 -1.264469 -0.675662 -0.285711 5 1 0 -1.821544 1.251787 -1.051844 6 1 0 -1.862955 -1.187093 -1.055998 7 1 0 -0.315406 -2.492724 0.373619 8 1 0 -0.228659 2.499354 0.378757 9 6 0 1.438437 -0.713891 -0.253536 10 1 0 1.975633 -1.274507 0.526181 11 1 0 1.267185 -1.261668 -1.191211 12 6 0 1.460135 0.668409 -0.255125 13 1 0 2.017067 1.213279 0.521980 14 1 0 1.304856 1.218374 -1.194402 15 1 0 -0.056896 1.040551 1.505380 16 1 0 -0.095253 -1.043568 1.504460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3904370 3.8828404 2.4680831 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.3741681384 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=879586. SCF Done: E(RAM1) = 0.111699968649 A.U. after 16 cycles Convg = 0.5534D-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 -0.001238909 0.001997181 -0.000883415 2 6 0.002439959 0.001110154 0.000983377 3 6 0.002582898 -0.001403568 0.000748678 4 6 -0.001532786 -0.001749154 -0.000763838 5 1 -0.000223740 0.000574664 -0.000066272 6 1 -0.000299787 -0.000555754 -0.000039753 7 1 -0.000006077 0.000195063 -0.000127160 8 1 -0.000024161 -0.000182809 -0.000152489 9 6 -0.001484074 -0.003182168 0.000528964 10 1 0.000636315 0.000280565 -0.000238260 11 1 0.000670182 -0.000104438 -0.000536487 12 6 -0.001092004 0.003179003 0.000503808 13 1 0.000684917 -0.000347678 -0.000271000 14 1 0.000799426 0.000037362 -0.000549071 15 1 -0.000950230 0.000209717 0.000447523 16 1 -0.000961929 -0.000058140 0.000415396 ------------------------------------------------------------------- Cartesian Forces: Max 0.003182168 RMS 0.001116642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003598208 RMS 0.000434265 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 --- -0.04609 0.00686 0.01197 0.01518 0.02130 Eigenvalues --- 0.02679 0.02774 0.03058 0.03661 0.03973 Eigenvalues --- 0.04711 0.04794 0.05426 0.05587 0.05847 Eigenvalues --- 0.05975 0.06033 0.06431 0.07734 0.08524 Eigenvalues --- 0.09128 0.10508 0.10823 0.12505 0.12596 Eigenvalues --- 0.12875 0.13241 0.15865 0.24945 0.25138 Eigenvalues --- 0.27478 0.27981 0.28216 0.28545 0.28920 Eigenvalues --- 0.29451 0.33434 0.33460 0.38240 0.38640 Eigenvalues --- 0.40397 0.55316 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.34531 0.32603 0.22697 0.21901 0.17309 D74 D69 D36 R8 R9 1 -0.16796 0.16770 -0.16614 0.15607 0.14997 RFO step: Lambda0=5.293345225D-05 Lambda=-1.41109094D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00433170 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61133 0.00155 0.00000 0.00002 0.00001 2.61134 R2 2.63327 0.00360 0.00000 0.00838 0.00839 2.64166 R3 2.08128 0.00045 0.00000 0.00087 0.00087 2.08216 R4 5.10411 0.00028 0.00000 0.01970 0.01971 5.12382 R5 5.19497 0.00024 0.00000 0.03055 0.03055 5.22552 R6 2.07747 -0.00019 0.00000 -0.00094 -0.00094 2.07653 R7 3.98064 -0.00020 0.00000 0.02361 0.02362 4.00426 R8 4.49556 -0.00012 0.00000 0.01911 0.01912 4.51467 R9 4.51365 0.00009 0.00000 0.02852 0.02853 4.54218 R10 2.08062 -0.00006 0.00000 -0.00038 -0.00040 2.08022 R11 2.61085 0.00156 0.00000 0.00037 0.00036 2.61121 R12 2.07733 -0.00018 0.00000 -0.00082 -0.00082 2.07651 R13 3.99157 -0.00028 0.00000 0.01436 0.01436 4.00593 R14 4.50492 -0.00018 0.00000 0.01360 0.01360 4.51852 R15 4.51818 0.00001 0.00000 0.02275 0.02276 4.54094 R16 2.08040 -0.00005 0.00000 -0.00022 -0.00023 2.08016 R17 2.08135 0.00044 0.00000 0.00079 0.00079 2.08214 R18 5.10862 0.00027 0.00000 0.01785 0.01785 5.12648 R19 5.20022 0.00024 0.00000 0.03173 0.03172 5.23194 R20 4.86711 -0.00009 0.00000 0.00282 0.00281 4.86992 R21 4.85707 -0.00005 0.00000 0.01175 0.01175 4.86882 R22 2.07941 0.00012 0.00000 -0.00030 -0.00030 2.07911 R23 2.07751 0.00023 0.00000 0.00049 0.00049 2.07800 R24 2.61249 0.00299 0.00000 0.00087 0.00087 2.61336 R25 4.45248 0.00038 0.00000 0.02040 0.02041 4.47289 R26 2.07951 0.00014 0.00000 -0.00037 -0.00037 2.07914 R27 2.07768 0.00023 0.00000 0.00034 0.00033 2.07801 R28 4.44759 0.00043 0.00000 0.02558 0.02559 4.47317 A1 2.11394 -0.00007 0.00000 0.00091 0.00092 2.11486 A2 2.09000 -0.00010 0.00000 -0.00126 -0.00127 2.08874 A3 2.06561 0.00015 0.00000 0.00067 0.00067 2.06628 A4 1.56998 -0.00008 0.00000 -0.00182 -0.00181 1.56817 A5 1.76991 -0.00008 0.00000 -0.00274 -0.00273 1.76718 A6 2.14592 0.00000 0.00000 0.00139 0.00140 2.14732 A7 1.74096 -0.00003 0.00000 0.00343 0.00343 1.74439 A8 2.09434 -0.00010 0.00000 0.00048 0.00048 2.09482 A9 2.21268 -0.00022 0.00000 -0.00284 -0.00284 2.20984 A10 2.11844 -0.00029 0.00000 -0.00237 -0.00238 2.11606 A11 1.54208 0.00022 0.00000 -0.00179 -0.00180 1.54028 A12 1.48573 0.00006 0.00000 -0.00509 -0.00509 1.48064 A13 1.99940 0.00031 0.00000 0.00316 0.00317 2.00257 A14 0.80079 0.00011 0.00000 -0.00459 -0.00457 0.79622 A15 1.26574 0.00035 0.00000 0.00303 0.00303 1.26876 A16 2.01443 0.00042 0.00000 -0.00074 -0.00073 2.01370 A17 2.09483 -0.00008 0.00000 -0.00013 -0.00012 2.09471 A18 2.20898 -0.00020 0.00000 0.00068 0.00068 2.20966 A19 2.11937 -0.00032 0.00000 -0.00316 -0.00317 2.11620 A20 1.54500 0.00023 0.00000 -0.00217 -0.00217 1.54283 A21 1.48392 0.00007 0.00000 -0.00596 -0.00595 1.47797 A22 1.99987 0.00031 0.00000 0.00286 0.00287 2.00274 A23 0.79928 0.00012 0.00000 -0.00336 -0.00335 0.79592 A24 1.26183 0.00035 0.00000 0.00385 0.00386 1.26569 A25 2.01073 0.00043 0.00000 0.00147 0.00148 2.01221 A26 2.11397 -0.00003 0.00000 0.00093 0.00092 2.11489 A27 2.06534 0.00013 0.00000 0.00085 0.00085 2.06619 A28 1.56754 -0.00004 0.00000 0.00036 0.00036 1.56790 A29 1.76945 -0.00005 0.00000 -0.00065 -0.00065 1.76881 A30 2.09043 -0.00012 0.00000 -0.00157 -0.00156 2.08887 A31 2.14724 -0.00002 0.00000 0.00117 0.00118 2.14842 A32 1.74253 -0.00004 0.00000 0.00321 0.00321 1.74575 A33 1.91948 0.00028 0.00000 -0.00039 -0.00039 1.91909 A34 0.83905 0.00023 0.00000 -0.00212 -0.00212 0.83692 A35 2.09873 0.00034 0.00000 -0.00193 -0.00193 2.09680 A36 1.57234 0.00005 0.00000 0.00034 0.00034 1.57267 A37 0.87635 0.00017 0.00000 -0.00449 -0.00448 0.87187 A38 1.37762 0.00012 0.00000 0.00266 0.00266 1.38028 A39 1.32584 0.00006 0.00000 0.00294 0.00295 1.32879 A40 2.34835 0.00023 0.00000 -0.00042 -0.00043 2.34792 A41 0.76472 0.00002 0.00000 -0.00105 -0.00105 0.76367 A42 2.01149 0.00014 0.00000 0.00003 0.00002 2.01151 A43 2.09736 -0.00024 0.00000 -0.00250 -0.00250 2.09486 A44 1.28470 0.00009 0.00000 0.00093 0.00093 1.28563 A45 2.09401 -0.00005 0.00000 0.00025 0.00024 2.09425 A46 2.05474 0.00006 0.00000 0.00268 0.00268 2.05742 A47 1.72235 0.00014 0.00000 0.00067 0.00067 1.72302 A48 0.84028 0.00022 0.00000 -0.00296 -0.00295 0.83733 A49 1.57332 0.00007 0.00000 0.00112 0.00111 1.57444 A50 2.09960 0.00033 0.00000 -0.00331 -0.00331 2.09629 A51 0.87716 0.00018 0.00000 -0.00499 -0.00497 0.87219 A52 1.91841 0.00030 0.00000 0.00009 0.00009 1.91850 A53 2.34854 0.00024 0.00000 -0.00081 -0.00081 2.34773 A54 1.37521 0.00012 0.00000 0.00144 0.00144 1.37665 A55 1.33004 0.00007 0.00000 0.00234 0.00235 1.33239 A56 0.76608 0.00001 0.00000 -0.00234 -0.00234 0.76374 A57 2.09695 -0.00023 0.00000 -0.00192 -0.00192 2.09503 A58 2.09314 -0.00006 0.00000 0.00093 0.00093 2.09407 A59 1.71846 0.00016 0.00000 0.00118 0.00118 1.71963 A60 2.01208 0.00013 0.00000 -0.00037 -0.00037 2.01170 A61 1.28668 0.00009 0.00000 0.00024 0.00024 1.28692 A62 2.05885 0.00006 0.00000 0.00077 0.00078 2.05963 D1 2.96010 -0.00018 0.00000 -0.00807 -0.00807 2.95203 D2 0.98855 -0.00019 0.00000 -0.00310 -0.00309 0.98546 D3 -0.59889 -0.00032 0.00000 -0.00376 -0.00375 -0.60264 D4 -0.00192 -0.00007 0.00000 -0.01022 -0.01022 -0.01214 D5 -1.97347 -0.00009 0.00000 -0.00524 -0.00524 -1.97871 D6 2.72227 -0.00022 0.00000 -0.00590 -0.00590 2.71637 D7 0.00266 -0.00002 0.00000 -0.00182 -0.00182 0.00084 D8 -2.96304 0.00012 0.00000 -0.00302 -0.00302 -2.96606 D9 -0.72670 0.00012 0.00000 -0.00100 -0.00099 -0.72769 D10 -1.08062 0.00009 0.00000 0.00074 0.00075 -1.07986 D11 2.96713 -0.00015 0.00000 0.00010 0.00010 2.96723 D12 0.00143 -0.00001 0.00000 -0.00110 -0.00110 0.00033 D13 2.23777 0.00000 0.00000 0.00093 0.00093 2.23870 D14 1.88385 -0.00003 0.00000 0.00267 0.00268 1.88653 D15 0.73060 -0.00015 0.00000 -0.00062 -0.00063 0.72997 D16 -2.23510 -0.00001 0.00000 -0.00182 -0.00183 -2.23693 D17 0.00124 0.00000 0.00000 0.00020 0.00020 0.00144 D18 -0.35268 -0.00003 0.00000 0.00194 0.00194 -0.35073 D19 1.08620 -0.00012 0.00000 -0.00254 -0.00254 1.08365 D20 -1.87950 0.00002 0.00000 -0.00374 -0.00374 -1.88325 D21 0.35684 0.00003 0.00000 -0.00171 -0.00171 0.35513 D22 0.00292 -0.00001 0.00000 0.00003 0.00003 0.00295 D23 -2.79527 0.00006 0.00000 -0.00248 -0.00248 -2.79775 D24 -0.00243 0.00001 0.00000 -0.00040 -0.00040 -0.00283 D25 -2.19582 0.00010 0.00000 0.00256 0.00256 -2.19326 D26 -1.76361 -0.00011 0.00000 -0.00178 -0.00178 -1.76539 D27 1.31622 -0.00006 0.00000 -0.00252 -0.00252 1.31370 D28 -2.17413 -0.00012 0.00000 -0.00044 -0.00044 -2.17456 D29 1.91567 -0.00002 0.00000 0.00252 0.00252 1.91819 D30 2.34788 -0.00023 0.00000 -0.00182 -0.00182 2.34606 D31 1.95060 -0.00009 0.00000 -0.00369 -0.00371 1.94690 D32 -2.95776 0.00014 0.00000 0.00644 0.00644 -2.95131 D33 0.00545 0.00002 0.00000 0.00791 0.00790 0.01335 D34 -0.98462 0.00022 0.00000 0.00356 0.00357 -0.98105 D35 1.97859 0.00010 0.00000 0.00503 0.00503 1.98361 D36 0.59579 0.00034 0.00000 0.00698 0.00697 0.60277 D37 -2.72419 0.00022 0.00000 0.00844 0.00843 -2.71576 D38 2.79554 -0.00005 0.00000 0.00283 0.00283 2.79837 D39 2.19038 -0.00011 0.00000 -0.00404 -0.00404 2.18634 D40 -0.00243 0.00001 0.00000 -0.00040 -0.00040 -0.00283 D41 1.76483 0.00011 0.00000 0.00093 0.00094 1.76576 D42 -1.31763 0.00008 0.00000 0.00471 0.00472 -1.31291 D43 -1.92279 0.00002 0.00000 -0.00215 -0.00215 -1.92495 D44 2.16758 0.00014 0.00000 0.00148 0.00149 2.16907 D45 -2.34834 0.00025 0.00000 0.00281 0.00282 -2.34552 D46 1.01223 -0.00006 0.00000 0.00170 0.00172 1.01394 D47 -0.40607 -0.00027 0.00000 0.00256 0.00255 -0.40353 D48 0.00359 0.00001 0.00000 0.00050 0.00050 0.00409 D49 -0.04077 -0.00005 0.00000 -0.00095 -0.00095 -0.04172 D50 1.78945 0.00009 0.00000 -0.00153 -0.00153 1.78792 D51 -1.79336 -0.00028 0.00000 -0.00511 -0.00511 -1.79847 D52 0.46239 -0.00010 0.00000 -0.00245 -0.00244 0.45995 D53 0.00125 0.00000 0.00000 0.00020 0.00020 0.00146 D54 0.41092 0.00028 0.00000 -0.00185 -0.00185 0.40907 D55 0.36656 0.00023 0.00000 -0.00330 -0.00330 0.36327 D56 2.19678 0.00036 0.00000 -0.00388 -0.00387 2.19290 D57 -1.38603 -0.00001 0.00000 -0.00747 -0.00746 -1.39349 D58 0.86972 0.00017 0.00000 -0.00480 -0.00479 0.86494 D59 -0.35817 -0.00023 0.00000 0.00447 0.00446 -0.35371 D60 0.05150 0.00005 0.00000 0.00241 0.00241 0.05390 D61 0.00714 0.00000 0.00000 0.00096 0.00096 0.00810 D62 1.83736 0.00013 0.00000 0.00039 0.00038 1.83774 D63 -1.74545 -0.00023 0.00000 -0.00320 -0.00320 -1.74865 D64 0.51030 -0.00005 0.00000 -0.00054 -0.00053 0.50977 D65 -2.19266 -0.00035 0.00000 0.00338 0.00338 -2.18929 D66 -1.78300 -0.00007 0.00000 0.00133 0.00133 -1.78168 D67 -1.82735 -0.00012 0.00000 -0.00012 -0.00012 -1.82748 D68 0.00286 0.00001 0.00000 -0.00070 -0.00070 0.00216 D69 2.70324 -0.00036 0.00000 -0.00429 -0.00429 2.69895 D70 -1.32419 -0.00018 0.00000 -0.00162 -0.00161 -1.32581 D71 1.38853 -0.00001 0.00000 0.00912 0.00912 1.39764 D72 1.79819 0.00027 0.00000 0.00707 0.00707 1.80525 D73 1.75383 0.00022 0.00000 0.00562 0.00562 1.75945 D74 -2.69914 0.00036 0.00000 0.00504 0.00504 -2.69410 D75 0.00124 -0.00001 0.00000 0.00145 0.00145 0.00269 D76 2.25699 0.00017 0.00000 0.00412 0.00413 2.26112 D77 -0.86571 -0.00017 0.00000 0.00480 0.00479 -0.86091 D78 -0.45604 0.00011 0.00000 0.00275 0.00274 -0.45330 D79 -0.50040 0.00006 0.00000 0.00130 0.00129 -0.49911 D80 1.32982 0.00019 0.00000 0.00072 0.00071 1.33053 D81 -2.25299 -0.00018 0.00000 -0.00287 -0.00287 -2.25586 D82 0.00276 0.00000 0.00000 -0.00020 -0.00020 0.00256 Item Value Threshold Converged? Maximum Force 0.003598 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.022542 0.001800 NO RMS Displacement 0.004333 0.001200 NO Predicted change in Energy=-4.455217D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202202 0.788940 -0.295497 2 6 0 -0.287466 1.437261 0.512262 3 6 0 -0.492654 -1.383729 0.504074 4 6 0 -1.303250 -0.605301 -0.299876 5 1 0 -1.746210 1.356040 -1.067821 6 1 0 -1.922754 -1.083123 -1.075702 7 1 0 -0.458273 -2.472543 0.359996 8 1 0 -0.096893 2.510776 0.375437 9 6 0 1.402367 -0.793702 -0.240590 10 1 0 1.898068 -1.381332 0.546462 11 1 0 1.218627 -1.331377 -1.182045 12 6 0 1.501013 0.585707 -0.240198 13 1 0 2.076920 1.096430 0.545936 14 1 0 1.393137 1.144605 -1.181049 15 1 0 -0.027125 1.046399 1.507863 16 1 0 -0.179975 -1.040877 1.502267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381861 0.000000 3 C 2.421418 2.828455 0.000000 4 C 1.397906 2.421456 1.381792 0.000000 5 H 1.101830 2.152021 3.398321 2.152397 0.000000 6 H 2.152333 3.398255 2.152033 1.101819 2.445556 7 H 3.408867 3.916495 1.098843 2.153139 4.284331 8 H 2.153272 1.098850 3.916675 3.409000 2.477227 9 C 3.048204 2.898192 2.119848 2.712816 3.901183 10 H 3.876939 3.566819 2.391099 3.401022 4.835274 11 H 3.337982 3.578316 2.402960 2.768623 4.003187 12 C 2.711409 2.118962 2.899540 3.047287 3.438434 13 H 3.399295 2.389063 3.571506 3.877736 4.157876 14 H 2.765228 2.403617 3.576076 3.333038 3.148495 15 H 2.167764 1.100805 2.670175 2.761255 3.112118 16 H 2.761365 2.670736 1.100775 2.167762 3.847551 6 7 8 9 10 6 H 0.000000 7 H 2.477181 0.000000 8 H 4.284353 4.996429 0.000000 9 C 3.440582 2.577051 3.680603 0.000000 10 H 4.161614 2.603432 4.376942 1.100218 0.000000 11 H 3.152969 2.547969 4.349537 1.099632 1.857921 12 C 3.899391 3.681295 2.576470 1.382932 2.155396 13 H 4.835034 4.381706 2.599020 2.155515 2.484209 14 H 3.996124 4.345837 2.551324 2.154433 3.101549 15 H 3.847478 3.726452 1.852473 2.913161 3.244155 16 H 3.112072 1.852539 3.727048 2.366950 2.312518 11 12 13 14 15 11 H 0.000000 12 C 2.154536 0.000000 13 H 3.101101 1.100233 0.000000 14 H 2.482124 1.099638 1.858051 0.000000 15 H 3.800174 2.367101 2.314047 3.042538 0.000000 16 H 3.040725 2.916794 3.252112 3.801473 2.092873 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 1.254468 -0.700953 -0.285979 2 6 0 0.381149 -1.414287 0.512775 3 6 0 0.386167 1.414163 0.511269 4 6 0 1.256588 0.696950 -0.287058 5 1 0 1.843750 -1.226311 -1.054598 6 1 0 1.847227 1.219241 -1.056709 7 1 0 0.276005 2.498148 0.368802 8 1 0 0.268215 -2.498273 0.372447 9 6 0 -1.455981 0.693237 -0.250645 10 1 0 -1.998658 1.242459 0.533152 11 1 0 -1.302839 1.244777 -1.189550 12 6 0 -1.456723 -0.689691 -0.253507 13 1 0 -2.001634 -1.241740 0.526768 14 1 0 -1.301622 -1.237342 -1.194371 15 1 0 0.085407 -1.045170 1.506787 16 1 0 0.090143 1.047697 1.506145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769474 3.8568005 2.4532527 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1932985908 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=879586. SCF Done: E(RAM1) = 0.111655915464 A.U. after 17 cycles Convg = 0.3841D-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 -0.000012807 -0.000300294 0.000116106 2 6 -0.000125614 -0.000062982 -0.000059796 3 6 -0.000034834 0.000055865 -0.000069589 4 6 0.000007403 0.000340616 0.000135304 5 1 0.000073017 -0.000005359 -0.000016839 6 1 0.000076924 -0.000016460 -0.000025368 7 1 -0.000018583 -0.000011321 -0.000005859 8 1 -0.000018784 0.000009183 -0.000028522 9 6 0.000158838 0.000127451 -0.000101702 10 1 0.000016032 0.000053539 0.000010343 11 1 -0.000092394 -0.000007820 0.000013328 12 6 0.000101205 -0.000159113 -0.000040558 13 1 0.000022134 -0.000063107 0.000007657 14 1 -0.000034081 0.000026765 0.000009734 15 1 -0.000055565 0.000034976 0.000024466 16 1 -0.000062891 -0.000021939 0.000031294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340616 RMS 0.000091605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000328589 RMS 0.000033992 Search for a saddle point. Step number 10 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 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04598 0.00804 0.01153 0.01472 0.02130 Eigenvalues --- 0.02678 0.02754 0.03056 0.03661 0.03970 Eigenvalues --- 0.04719 0.04789 0.05422 0.05555 0.05846 Eigenvalues --- 0.05941 0.06033 0.06432 0.07739 0.08420 Eigenvalues --- 0.09121 0.10500 0.10817 0.12527 0.12601 Eigenvalues --- 0.12885 0.13243 0.15872 0.24981 0.25165 Eigenvalues --- 0.27491 0.28041 0.28238 0.28593 0.28957 Eigenvalues --- 0.29466 0.33434 0.33455 0.38287 0.38792 Eigenvalues --- 0.40395 0.56125 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 R8 1 0.35047 0.33028 0.23270 0.22163 0.17667 D3 D36 R14 D74 D69 1 0.17472 -0.16752 0.16412 -0.16039 0.15927 RFO step: Lambda0=1.023240428D-07 Lambda=-7.84276680D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020898 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 -0.00009 0.00000 -0.00005 -0.00005 2.61129 R2 2.64166 -0.00033 0.00000 -0.00087 -0.00087 2.64079 R3 2.08216 -0.00003 0.00000 -0.00004 -0.00004 2.08211 R4 5.12382 -0.00002 0.00000 0.00002 0.00002 5.12384 R5 5.22552 0.00000 0.00000 0.00065 0.00065 5.22617 R6 2.07653 0.00001 0.00000 0.00005 0.00005 2.07657 R7 4.00426 0.00002 0.00000 0.00002 0.00002 4.00428 R8 4.51467 0.00004 0.00000 0.00034 0.00034 4.51501 R9 4.54218 0.00000 0.00000 0.00023 0.00023 4.54241 R10 2.08022 -0.00001 0.00000 0.00002 0.00002 2.08024 R11 2.61121 -0.00006 0.00000 0.00001 0.00001 2.61122 R12 2.07651 0.00001 0.00000 0.00005 0.00005 2.07656 R13 4.00593 0.00001 0.00000 -0.00077 -0.00077 4.00516 R14 4.51852 0.00003 0.00000 -0.00028 -0.00028 4.51824 R15 4.54094 0.00000 0.00000 -0.00049 -0.00049 4.54045 R16 2.08016 0.00000 0.00000 0.00003 0.00003 2.08019 R17 2.08214 -0.00002 0.00000 -0.00003 -0.00003 2.08211 R18 5.12648 -0.00002 0.00000 -0.00018 -0.00018 5.12630 R19 5.23194 -0.00001 0.00000 0.00027 0.00027 5.23221 R20 4.86992 0.00000 0.00000 -0.00070 -0.00070 4.86922 R21 4.86882 0.00000 0.00000 -0.00010 -0.00010 4.86873 R22 2.07911 -0.00002 0.00000 0.00002 0.00002 2.07913 R23 2.07800 0.00000 0.00000 -0.00003 -0.00003 2.07797 R24 2.61336 -0.00019 0.00000 -0.00010 -0.00010 2.61327 R25 4.47289 0.00005 0.00000 0.00065 0.00065 4.47353 R26 2.07914 -0.00003 0.00000 0.00002 0.00002 2.07916 R27 2.07801 -0.00001 0.00000 -0.00003 -0.00003 2.07798 R28 4.47317 0.00005 0.00000 0.00110 0.00110 4.47428 A1 2.11486 0.00001 0.00000 0.00010 0.00010 2.11496 A2 2.08874 -0.00002 0.00000 -0.00025 -0.00025 2.08849 A3 2.06628 0.00000 0.00000 0.00009 0.00009 2.06637 A4 1.56817 0.00001 0.00000 -0.00003 -0.00003 1.56814 A5 1.76718 0.00002 0.00000 0.00000 0.00000 1.76718 A6 2.14732 -0.00003 0.00000 -0.00025 -0.00025 2.14707 A7 1.74439 -0.00003 0.00000 -0.00021 -0.00021 1.74418 A8 2.09482 0.00000 0.00000 -0.00011 -0.00011 2.09470 A9 2.20984 0.00000 0.00000 -0.00005 -0.00005 2.20979 A10 2.11606 0.00001 0.00000 0.00000 0.00000 2.11607 A11 1.54028 0.00001 0.00000 0.00022 0.00022 1.54050 A12 1.48064 -0.00002 0.00000 -0.00027 -0.00027 1.48038 A13 2.00257 -0.00002 0.00000 -0.00008 -0.00008 2.00249 A14 0.79622 -0.00001 0.00000 -0.00002 -0.00002 0.79619 A15 1.26876 0.00000 0.00000 0.00030 0.00030 1.26907 A16 2.01370 0.00001 0.00000 0.00048 0.00048 2.01418 A17 2.09471 0.00000 0.00000 -0.00021 -0.00021 2.09450 A18 2.20966 0.00000 0.00000 0.00024 0.00024 2.20990 A19 2.11620 0.00000 0.00000 -0.00004 -0.00004 2.11617 A20 1.54283 0.00001 0.00000 0.00022 0.00022 1.54305 A21 1.47797 -0.00001 0.00000 -0.00018 -0.00018 1.47778 A22 2.00274 -0.00001 0.00000 -0.00011 -0.00011 2.00262 A23 0.79592 0.00000 0.00000 0.00013 0.00013 0.79606 A24 1.26569 0.00001 0.00000 0.00040 0.00040 1.26609 A25 2.01221 0.00002 0.00000 0.00071 0.00071 2.01292 A26 2.11489 0.00002 0.00000 0.00013 0.00013 2.11502 A27 2.06619 0.00000 0.00000 0.00011 0.00011 2.06630 A28 1.56790 0.00002 0.00000 0.00018 0.00018 1.56808 A29 1.76881 0.00002 0.00000 0.00016 0.00016 1.76897 A30 2.08887 -0.00002 0.00000 -0.00031 -0.00031 2.08856 A31 2.14842 -0.00003 0.00000 -0.00033 -0.00033 2.14809 A32 1.74575 -0.00003 0.00000 -0.00031 -0.00031 1.74543 A33 1.91909 -0.00002 0.00000 -0.00005 -0.00005 1.91904 A34 0.83692 -0.00001 0.00000 0.00003 0.00003 0.83695 A35 2.09680 0.00000 0.00000 0.00018 0.00018 2.09698 A36 1.57267 -0.00002 0.00000 -0.00011 -0.00011 1.57257 A37 0.87187 -0.00002 0.00000 -0.00002 -0.00002 0.87185 A38 1.38028 0.00002 0.00000 0.00041 0.00041 1.38069 A39 1.32879 -0.00001 0.00000 -0.00007 -0.00007 1.32872 A40 2.34792 -0.00002 0.00000 0.00002 0.00002 2.34794 A41 0.76367 -0.00001 0.00000 0.00002 0.00002 0.76369 A42 2.01151 0.00001 0.00000 0.00025 0.00025 2.01176 A43 2.09486 -0.00001 0.00000 -0.00038 -0.00038 2.09448 A44 1.28563 0.00000 0.00000 0.00000 0.00000 1.28563 A45 2.09425 0.00001 0.00000 0.00004 0.00004 2.09429 A46 2.05742 -0.00001 0.00000 0.00002 0.00002 2.05744 A47 1.72302 -0.00001 0.00000 0.00010 0.00010 1.72312 A48 0.83733 -0.00002 0.00000 -0.00002 -0.00002 0.83731 A49 1.57444 -0.00001 0.00000 -0.00004 -0.00004 1.57439 A50 2.09629 0.00000 0.00000 0.00012 0.00012 2.09641 A51 0.87219 -0.00002 0.00000 -0.00008 -0.00008 0.87211 A52 1.91850 -0.00002 0.00000 0.00004 0.00004 1.91854 A53 2.34773 -0.00002 0.00000 0.00005 0.00005 2.34778 A54 1.37665 0.00003 0.00000 0.00041 0.00041 1.37705 A55 1.33239 -0.00002 0.00000 -0.00010 -0.00010 1.33229 A56 0.76374 -0.00001 0.00000 -0.00007 -0.00007 0.76367 A57 2.09503 -0.00002 0.00000 -0.00035 -0.00035 2.09468 A58 2.09407 0.00002 0.00000 0.00011 0.00011 2.09418 A59 1.71963 -0.00001 0.00000 0.00024 0.00024 1.71987 A60 2.01170 0.00001 0.00000 0.00012 0.00012 2.01182 A61 1.28692 0.00001 0.00000 -0.00003 -0.00003 1.28689 A62 2.05963 -0.00002 0.00000 -0.00005 -0.00005 2.05958 D1 2.95203 0.00000 0.00000 -0.00033 -0.00033 2.95170 D2 0.98546 0.00000 0.00000 -0.00050 -0.00050 0.98496 D3 -0.60264 -0.00001 0.00000 -0.00088 -0.00088 -0.60353 D4 -0.01214 0.00001 0.00000 0.00002 0.00002 -0.01212 D5 -1.97871 0.00001 0.00000 -0.00015 -0.00015 -1.97886 D6 2.71637 -0.00001 0.00000 -0.00054 -0.00054 2.71584 D7 0.00084 0.00000 0.00000 -0.00017 -0.00017 0.00067 D8 -2.96606 0.00001 0.00000 0.00030 0.00030 -2.96576 D9 -0.72769 -0.00001 0.00000 0.00008 0.00008 -0.72761 D10 -1.07986 -0.00001 0.00000 0.00007 0.00007 -1.07979 D11 2.96723 -0.00001 0.00000 -0.00055 -0.00055 2.96668 D12 0.00033 0.00000 0.00000 -0.00007 -0.00007 0.00026 D13 2.23870 -0.00002 0.00000 -0.00030 -0.00030 2.23840 D14 1.88653 -0.00002 0.00000 -0.00030 -0.00030 1.88622 D15 0.72997 0.00001 0.00000 -0.00027 -0.00027 0.72970 D16 -2.23693 0.00003 0.00000 0.00021 0.00021 -2.23673 D17 0.00144 0.00000 0.00000 -0.00002 -0.00002 0.00142 D18 -0.35073 0.00000 0.00000 -0.00002 -0.00002 -0.35076 D19 1.08365 0.00001 0.00000 -0.00033 -0.00033 1.08333 D20 -1.88325 0.00002 0.00000 0.00014 0.00014 -1.88310 D21 0.35513 0.00000 0.00000 -0.00008 -0.00008 0.35505 D22 0.00295 0.00000 0.00000 -0.00009 -0.00009 0.00287 D23 -2.79775 -0.00001 0.00000 -0.00028 -0.00028 -2.79803 D24 -0.00283 0.00000 0.00000 0.00004 0.00004 -0.00279 D25 -2.19326 0.00003 0.00000 0.00046 0.00046 -2.19280 D26 -1.76539 0.00000 0.00000 -0.00032 -0.00032 -1.76571 D27 1.31370 -0.00001 0.00000 -0.00027 -0.00027 1.31344 D28 -2.17456 0.00000 0.00000 0.00006 0.00006 -2.17451 D29 1.91819 0.00003 0.00000 0.00047 0.00047 1.91866 D30 2.34606 -0.00001 0.00000 -0.00031 -0.00031 2.34575 D31 1.94690 -0.00001 0.00000 -0.00037 -0.00037 1.94652 D32 -2.95131 -0.00001 0.00000 0.00007 0.00007 -2.95124 D33 0.01335 -0.00002 0.00000 -0.00037 -0.00037 0.01298 D34 -0.98105 0.00000 0.00000 0.00043 0.00043 -0.98062 D35 1.98361 -0.00001 0.00000 0.00000 0.00000 1.98361 D36 0.60277 0.00002 0.00000 0.00111 0.00111 0.60388 D37 -2.71576 0.00000 0.00000 0.00067 0.00067 -2.71508 D38 2.79837 0.00001 0.00000 0.00030 0.00030 2.79867 D39 2.18634 -0.00003 0.00000 -0.00042 -0.00042 2.18592 D40 -0.00283 0.00000 0.00000 0.00004 0.00004 -0.00278 D41 1.76576 0.00000 0.00000 0.00027 0.00027 1.76603 D42 -1.31291 0.00001 0.00000 0.00044 0.00044 -1.31248 D43 -1.92495 -0.00002 0.00000 -0.00028 -0.00028 -1.92523 D44 2.16907 0.00000 0.00000 0.00018 0.00018 2.16926 D45 -2.34552 0.00001 0.00000 0.00041 0.00041 -2.34512 D46 1.01394 0.00001 0.00000 0.00002 0.00002 1.01396 D47 -0.40353 0.00001 0.00000 0.00003 0.00003 -0.40349 D48 0.00409 0.00000 0.00000 -0.00006 -0.00006 0.00403 D49 -0.04172 -0.00001 0.00000 -0.00030 -0.00030 -0.04201 D50 1.78792 0.00000 0.00000 0.00000 0.00000 1.78793 D51 -1.79847 0.00001 0.00000 -0.00030 -0.00030 -1.79877 D52 0.45995 -0.00001 0.00000 -0.00009 -0.00009 0.45986 D53 0.00146 0.00000 0.00000 -0.00002 -0.00002 0.00144 D54 0.40907 -0.00002 0.00000 -0.00012 -0.00012 0.40895 D55 0.36327 -0.00002 0.00000 -0.00035 -0.00035 0.36291 D56 2.19290 -0.00002 0.00000 -0.00005 -0.00005 2.19285 D57 -1.39349 0.00000 0.00000 -0.00035 -0.00035 -1.39385 D58 0.86494 -0.00002 0.00000 -0.00015 -0.00015 0.86479 D59 -0.35371 0.00002 0.00000 0.00022 0.00022 -0.35348 D60 0.05390 0.00000 0.00000 0.00013 0.00013 0.05404 D61 0.00810 0.00000 0.00000 -0.00010 -0.00010 0.00800 D62 1.83774 0.00000 0.00000 0.00019 0.00019 1.83794 D63 -1.74865 0.00002 0.00000 -0.00011 -0.00011 -1.74876 D64 0.50977 0.00000 0.00000 0.00010 0.00010 0.50987 D65 -2.18929 0.00002 0.00000 -0.00002 -0.00002 -2.18930 D66 -1.78168 0.00000 0.00000 -0.00011 -0.00011 -1.78179 D67 -1.82748 -0.00001 0.00000 -0.00035 -0.00035 -1.82782 D68 0.00216 0.00000 0.00000 -0.00005 -0.00005 0.00211 D69 2.69895 0.00002 0.00000 -0.00035 -0.00035 2.69860 D70 -1.32581 0.00000 0.00000 -0.00014 -0.00014 -1.32595 D71 1.39764 -0.00001 0.00000 0.00017 0.00017 1.39781 D72 1.80525 -0.00002 0.00000 0.00007 0.00007 1.80533 D73 1.75945 -0.00003 0.00000 -0.00016 -0.00016 1.75929 D74 -2.69410 -0.00002 0.00000 0.00014 0.00014 -2.69396 D75 0.00269 -0.00001 0.00000 -0.00016 -0.00016 0.00253 D76 2.26112 -0.00003 0.00000 0.00005 0.00005 2.26117 D77 -0.86091 0.00002 0.00000 0.00003 0.00003 -0.86088 D78 -0.45330 0.00000 0.00000 -0.00006 -0.00006 -0.45336 D79 -0.49911 -0.00001 0.00000 -0.00030 -0.00030 -0.49940 D80 1.33053 0.00000 0.00000 0.00000 0.00000 1.33054 D81 -2.25586 0.00001 0.00000 -0.00030 -0.00030 -2.25616 D82 0.00256 0.00000 0.00000 -0.00009 -0.00009 0.00247 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-3.409670D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3979 -DE/DX = -0.0003 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(1,12) 2.7114 -DE/DX = 0.0 ! ! R5 R(1,14) 2.7652 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,12) 2.119 -DE/DX = 0.0 ! ! R8 R(2,13) 2.3891 -DE/DX = 0.0 ! ! R9 R(2,14) 2.4036 -DE/DX = 0.0 ! ! R10 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(3,4) 1.3818 -DE/DX = -0.0001 ! ! R12 R(3,7) 1.0988 -DE/DX = 0.0 ! ! R13 R(3,9) 2.1198 -DE/DX = 0.0 ! ! R14 R(3,10) 2.3911 -DE/DX = 0.0 ! ! R15 R(3,11) 2.403 -DE/DX = 0.0 ! ! R16 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R17 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R18 R(4,9) 2.7128 -DE/DX = 0.0 ! ! R19 R(4,11) 2.7686 -DE/DX = 0.0 ! ! R20 R(7,9) 2.5771 -DE/DX = 0.0 ! ! R21 R(8,12) 2.5765 -DE/DX = 0.0 ! ! R22 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R23 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R24 R(9,12) 1.3829 -DE/DX = -0.0002 ! ! R25 R(9,16) 2.367 -DE/DX = 0.0 ! ! R26 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R27 R(12,14) 1.0996 -DE/DX = 0.0 ! ! R28 R(12,15) 2.3671 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1725 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6757 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.389 -DE/DX = 0.0 ! ! A4 A(4,1,12) 89.8494 -DE/DX = 0.0 ! ! A5 A(4,1,14) 101.252 -DE/DX = 0.0 ! ! A6 A(5,1,12) 123.0324 -DE/DX = 0.0 ! ! A7 A(5,1,14) 99.9462 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.0242 -DE/DX = 0.0 ! ! A9 A(1,2,13) 126.6146 -DE/DX = 0.0 ! ! A10 A(1,2,15) 121.2416 -DE/DX = 0.0 ! ! A11 A(8,2,13) 88.2517 -DE/DX = 0.0 ! ! A12 A(8,2,14) 84.8345 -DE/DX = 0.0 ! ! A13 A(8,2,15) 114.7389 -DE/DX = 0.0 ! ! A14 A(13,2,14) 45.6198 -DE/DX = 0.0 ! ! A15 A(13,2,15) 72.6949 -DE/DX = 0.0 ! ! A16 A(14,2,15) 115.3765 -DE/DX = 0.0 ! ! A17 A(4,3,7) 120.018 -DE/DX = 0.0 ! ! A18 A(4,3,10) 126.6042 -DE/DX = 0.0 ! ! A19 A(4,3,16) 121.2496 -DE/DX = 0.0 ! ! A20 A(7,3,10) 88.3975 -DE/DX = 0.0 ! ! A21 A(7,3,11) 84.6812 -DE/DX = 0.0 ! ! A22 A(7,3,16) 114.7483 -DE/DX = 0.0 ! ! A23 A(10,3,11) 45.603 -DE/DX = 0.0 ! ! A24 A(10,3,16) 72.5186 -DE/DX = 0.0 ! ! A25 A(11,3,16) 115.2912 -DE/DX = 0.0 ! ! A26 A(1,4,3) 121.1743 -DE/DX = 0.0 ! ! A27 A(1,4,6) 118.3839 -DE/DX = 0.0 ! ! A28 A(1,4,9) 89.8341 -DE/DX = 0.0 ! ! A29 A(1,4,11) 101.3452 -DE/DX = 0.0 ! ! A30 A(3,4,6) 119.6833 -DE/DX = 0.0 ! ! A31 A(6,4,9) 123.0954 -DE/DX = 0.0 ! ! A32 A(6,4,11) 100.0239 -DE/DX = 0.0 ! ! A33 A(3,9,12) 109.9556 -DE/DX = 0.0 ! ! A34 A(4,9,7) 47.9521 -DE/DX = 0.0 ! ! A35 A(4,9,10) 120.1376 -DE/DX = 0.0 ! ! A36 A(4,9,12) 90.1076 -DE/DX = 0.0 ! ! A37 A(4,9,16) 49.9544 -DE/DX = 0.0 ! ! A38 A(7,9,10) 79.0843 -DE/DX = 0.0 ! ! A39 A(7,9,11) 76.1342 -DE/DX = 0.0 ! ! A40 A(7,9,12) 134.5261 -DE/DX = 0.0 ! ! A41 A(7,9,16) 43.755 -DE/DX = 0.0 ! ! A42 A(10,9,11) 115.2511 -DE/DX = 0.0 ! ! A43 A(10,9,12) 120.0266 -DE/DX = 0.0 ! ! A44 A(10,9,16) 73.6611 -DE/DX = 0.0 ! ! A45 A(11,9,12) 119.9917 -DE/DX = 0.0 ! ! A46 A(11,9,16) 117.8817 -DE/DX = 0.0 ! ! A47 A(12,9,16) 98.722 -DE/DX = 0.0 ! ! A48 A(1,12,8) 47.9755 -DE/DX = 0.0 ! ! A49 A(1,12,9) 90.2087 -DE/DX = 0.0 ! ! A50 A(1,12,13) 120.1084 -DE/DX = 0.0 ! ! A51 A(1,12,15) 49.9729 -DE/DX = 0.0 ! ! A52 A(2,12,9) 109.9222 -DE/DX = 0.0 ! ! A53 A(8,12,9) 134.5151 -DE/DX = 0.0 ! ! A54 A(8,12,13) 78.8761 -DE/DX = 0.0 ! ! A55 A(8,12,14) 76.3402 -DE/DX = 0.0 ! ! A56 A(8,12,15) 43.7591 -DE/DX = 0.0 ! ! A57 A(9,12,13) 120.0366 -DE/DX = 0.0 ! ! A58 A(9,12,14) 119.9816 -DE/DX = 0.0 ! ! A59 A(9,12,15) 98.5276 -DE/DX = 0.0 ! ! A60 A(13,12,14) 115.2621 -DE/DX = 0.0 ! ! A61 A(13,12,15) 73.735 -DE/DX = 0.0 ! ! A62 A(14,12,15) 118.008 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.1388 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 56.4626 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -34.529 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6955 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) -113.3717 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 155.6367 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0481 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.9427 -DE/DX = 0.0 ! ! D9 D(2,1,4,9) -41.6933 -DE/DX = 0.0 ! ! D10 D(2,1,4,11) -61.8715 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 170.0096 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0188 -DE/DX = 0.0 ! ! D13 D(5,1,4,9) 128.2682 -DE/DX = 0.0 ! ! D14 D(5,1,4,11) 108.09 -DE/DX = 0.0 ! ! D15 D(12,1,4,3) 41.824 -DE/DX = 0.0 ! ! D16 D(12,1,4,6) -128.1668 -DE/DX = 0.0 ! ! D17 D(12,1,4,9) 0.0826 -DE/DX = 0.0 ! ! D18 D(12,1,4,11) -20.0956 -DE/DX = 0.0 ! ! D19 D(14,1,4,3) 62.0888 -DE/DX = 0.0 ! ! D20 D(14,1,4,6) -107.902 -DE/DX = 0.0 ! ! D21 D(14,1,4,9) 20.3474 -DE/DX = 0.0 ! ! D22 D(14,1,4,11) 0.1692 -DE/DX = 0.0 ! ! D23 D(4,1,12,8) -160.2992 -DE/DX = 0.0 ! ! D24 D(4,1,12,9) -0.1621 -DE/DX = 0.0 ! ! D25 D(4,1,12,13) -125.6645 -DE/DX = 0.0 ! ! D26 D(4,1,12,15) -101.1495 -DE/DX = 0.0 ! ! D27 D(5,1,12,8) 75.2696 -DE/DX = 0.0 ! ! D28 D(5,1,12,9) -124.5933 -DE/DX = 0.0 ! ! D29 D(5,1,12,13) 109.9043 -DE/DX = 0.0 ! ! D30 D(5,1,12,15) 134.4193 -DE/DX = 0.0 ! ! D31 D(12,2,14,1) 111.5489 -DE/DX = 0.0 ! ! D32 D(7,3,4,1) -169.0977 -DE/DX = 0.0 ! ! D33 D(7,3,4,6) 0.765 -DE/DX = 0.0 ! ! D34 D(10,3,4,1) -56.2101 -DE/DX = 0.0 ! ! D35 D(10,3,4,6) 113.6525 -DE/DX = 0.0 ! ! D36 D(16,3,4,1) 34.536 -DE/DX = 0.0 ! ! D37 D(16,3,4,6) -155.6014 -DE/DX = 0.0 ! ! D38 D(1,4,9,7) 160.335 -DE/DX = 0.0 ! ! D39 D(1,4,9,10) 125.2681 -DE/DX = 0.0 ! ! D40 D(1,4,9,12) -0.162 -DE/DX = 0.0 ! ! D41 D(1,4,9,16) 101.1707 -DE/DX = 0.0 ! ! D42 D(6,4,9,7) -75.2244 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) -110.2913 -DE/DX = 0.0 ! ! D44 D(6,4,9,12) 124.2786 -DE/DX = 0.0 ! ! D45 D(6,4,9,16) -134.3887 -DE/DX = 0.0 ! ! D46 D(9,4,11,3) 58.0947 -DE/DX = 0.0 ! ! D47 D(3,9,12,1) -23.1203 -DE/DX = 0.0 ! ! D48 D(3,9,12,2) 0.2341 -DE/DX = 0.0 ! ! D49 D(3,9,12,8) -2.3902 -DE/DX = 0.0 ! ! D50 D(3,9,12,13) 102.4404 -DE/DX = 0.0 ! ! D51 D(3,9,12,14) -103.045 -DE/DX = 0.0 ! ! D52 D(3,9,12,15) 26.3533 -DE/DX = 0.0 ! ! D53 D(4,9,12,1) 0.0835 -DE/DX = 0.0 ! ! D54 D(4,9,12,2) 23.4379 -DE/DX = 0.0 ! ! D55 D(4,9,12,8) 20.8137 -DE/DX = 0.0 ! ! D56 D(4,9,12,13) 125.6442 -DE/DX = 0.0 ! ! D57 D(4,9,12,14) -79.8412 -DE/DX = 0.0 ! ! D58 D(4,9,12,15) 49.5571 -DE/DX = 0.0 ! ! D59 D(7,9,12,1) -20.2658 -DE/DX = 0.0 ! ! D60 D(7,9,12,2) 3.0885 -DE/DX = 0.0 ! ! D61 D(7,9,12,8) 0.4643 -DE/DX = 0.0 ! ! D62 D(7,9,12,13) 105.2948 -DE/DX = 0.0 ! ! D63 D(7,9,12,14) -100.1905 -DE/DX = 0.0 ! ! D64 D(7,9,12,15) 29.2078 -DE/DX = 0.0 ! ! D65 D(10,9,12,1) -125.4368 -DE/DX = 0.0 ! ! D66 D(10,9,12,2) -102.0825 -DE/DX = 0.0 ! ! D67 D(10,9,12,8) -104.7067 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) 0.1238 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 154.6385 -DE/DX = 0.0 ! ! D70 D(10,9,12,15) -75.9632 -DE/DX = 0.0 ! ! D71 D(11,9,12,1) 80.079 -DE/DX = 0.0 ! ! D72 D(11,9,12,2) 103.4334 -DE/DX = 0.0 ! ! D73 D(11,9,12,8) 100.8092 -DE/DX = 0.0 ! ! D74 D(11,9,12,13) -154.3603 -DE/DX = 0.0 ! ! D75 D(11,9,12,14) 0.1543 -DE/DX = 0.0 ! ! D76 D(11,9,12,15) 129.5527 -DE/DX = 0.0 ! ! D77 D(16,9,12,1) -49.3268 -DE/DX = 0.0 ! ! D78 D(16,9,12,2) -25.9724 -DE/DX = 0.0 ! ! D79 D(16,9,12,8) -28.5967 -DE/DX = 0.0 ! ! D80 D(16,9,12,13) 76.2339 -DE/DX = 0.0 ! ! D81 D(16,9,12,14) -129.2515 -DE/DX = 0.0 ! ! D82 D(16,9,12,15) 0.1468 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202202 0.788940 -0.295497 2 6 0 -0.287466 1.437261 0.512262 3 6 0 -0.492654 -1.383729 0.504074 4 6 0 -1.303250 -0.605301 -0.299876 5 1 0 -1.746210 1.356040 -1.067821 6 1 0 -1.922754 -1.083123 -1.075702 7 1 0 -0.458273 -2.472543 0.359996 8 1 0 -0.096893 2.510776 0.375437 9 6 0 1.402367 -0.793702 -0.240590 10 1 0 1.898068 -1.381332 0.546462 11 1 0 1.218627 -1.331377 -1.182045 12 6 0 1.501013 0.585707 -0.240198 13 1 0 2.076920 1.096430 0.545936 14 1 0 1.393137 1.144605 -1.181049 15 1 0 -0.027125 1.046399 1.507863 16 1 0 -0.179975 -1.040877 1.502267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381861 0.000000 3 C 2.421418 2.828455 0.000000 4 C 1.397906 2.421456 1.381792 0.000000 5 H 1.101830 2.152021 3.398321 2.152397 0.000000 6 H 2.152333 3.398255 2.152033 1.101819 2.445556 7 H 3.408867 3.916495 1.098843 2.153139 4.284331 8 H 2.153272 1.098850 3.916675 3.409000 2.477227 9 C 3.048204 2.898192 2.119848 2.712816 3.901183 10 H 3.876939 3.566819 2.391099 3.401022 4.835274 11 H 3.337982 3.578316 2.402960 2.768623 4.003187 12 C 2.711409 2.118962 2.899540 3.047287 3.438434 13 H 3.399295 2.389063 3.571506 3.877736 4.157876 14 H 2.765228 2.403617 3.576076 3.333038 3.148495 15 H 2.167764 1.100805 2.670175 2.761255 3.112118 16 H 2.761365 2.670736 1.100775 2.167762 3.847551 6 7 8 9 10 6 H 0.000000 7 H 2.477181 0.000000 8 H 4.284353 4.996429 0.000000 9 C 3.440582 2.577051 3.680603 0.000000 10 H 4.161614 2.603432 4.376942 1.100218 0.000000 11 H 3.152969 2.547969 4.349537 1.099632 1.857921 12 C 3.899391 3.681295 2.576470 1.382932 2.155396 13 H 4.835034 4.381706 2.599020 2.155515 2.484209 14 H 3.996124 4.345837 2.551324 2.154433 3.101549 15 H 3.847478 3.726452 1.852473 2.913161 3.244155 16 H 3.112072 1.852539 3.727048 2.366950 2.312518 11 12 13 14 15 11 H 0.000000 12 C 2.154536 0.000000 13 H 3.101101 1.100233 0.000000 14 H 2.482124 1.099638 1.858051 0.000000 15 H 3.800174 2.367101 2.314047 3.042538 0.000000 16 H 3.040725 2.916794 3.252112 3.801473 2.092873 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 1.254468 -0.700953 -0.285979 2 6 0 0.381149 -1.414287 0.512775 3 6 0 0.386167 1.414163 0.511269 4 6 0 1.256588 0.696950 -0.287058 5 1 0 1.843750 -1.226311 -1.054598 6 1 0 1.847227 1.219241 -1.056709 7 1 0 0.276005 2.498148 0.368802 8 1 0 0.268215 -2.498273 0.372447 9 6 0 -1.455981 0.693237 -0.250645 10 1 0 -1.998658 1.242459 0.533152 11 1 0 -1.302839 1.244777 -1.189550 12 6 0 -1.456723 -0.689691 -0.253507 13 1 0 -2.001634 -1.241740 0.526768 14 1 0 -1.301622 -1.237342 -1.194371 15 1 0 0.085407 -1.045170 1.506787 16 1 0 0.090143 1.047697 1.506145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769474 3.8568005 2.4532527 ********************************************************************** 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 -- -1.36462 -1.17080 -1.10548 -0.89135 -0.80933 Alpha occ. eigenvalues -- -0.68408 -0.61834 -0.58400 -0.53126 -0.51043 Alpha occ. eigenvalues -- -0.49731 -0.46887 -0.45572 -0.43858 -0.42473 Alpha occ. eigenvalues -- -0.32496 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03375 0.10686 0.15322 0.15510 Alpha virt. eigenvalues -- 0.16103 0.16358 0.16856 0.16978 0.18788 Alpha virt. eigenvalues -- 0.18951 0.19149 0.20520 0.20546 0.20739 Alpha virt. eigenvalues -- 0.21905 0.22259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165117 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169187 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169227 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165125 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878484 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878475 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 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 H 0.897570 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897570 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212312 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895429 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891998 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212046 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895302 0.000000 0.000000 0.000000 14 H 0.000000 0.892041 0.000000 0.000000 15 H 0.000000 0.000000 0.890079 0.000000 16 H 0.000000 0.000000 0.000000 0.890039 Mulliken atomic charges: 1 1 C -0.165117 2 C -0.169187 3 C -0.169227 4 C -0.165125 5 H 0.121516 6 H 0.121525 7 H 0.102430 8 H 0.102430 9 C -0.212312 10 H 0.104571 11 H 0.108002 12 C -0.212046 13 H 0.104698 14 H 0.107959 15 H 0.109921 16 H 0.109961 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043601 2 C 0.043164 3 C 0.043164 4 C -0.043600 9 C 0.000262 12 C 0.000611 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5449 Y= -0.0004 Z= 0.1276 Tot= 0.5597 N-N= 1.421932985908D+02 E-N=-2.403552588291D+02 KE=-2.140047875646D+01 1|1|UNPC-CHWS-LAP03|FTS|RAM1|ZDO|C6H10|XX108|08-Nov-2011|0||# opt=(ts, modredundant) am1 geom=connectivity||Title Card Required||0,1|C,-1.202 2024376,0.7889403369,-0.2954971885|C,-0.2874657286,1.4372613378,0.5122 622973|C,-0.492653657,-1.3837290035,0.5040737|C,-1.3032498547,-0.60530 14678,-0.299875722|H,-1.7462095992,1.3560395725,-1.0678211875|H,-1.922 7543042,-1.0831228359,-1.0757023203|H,-0.4582731193,-2.4725431806,0.35 99963512|H,-0.0968926975,2.5107755791,0.3754365762|C,1.402366555,-0.79 37017318,-0.2405898745|H,1.8980684496,-1.3813321245,0.5464621572|H,1.2 186271736,-1.3313765697,-1.1820446095|C,1.5010134942,0.585707446,-0.24 01984951|H,2.0769201538,1.0964304073,0.5459355086|H,1.3931369202,1.144 6051458,-1.1810486212|H,-0.0271251941,1.0463994682,1.5078633048|H,-0.1 799753742,-1.0408766896,1.5022672732||Version=IA32W-G09RevB.01|State=1 -A|HF=0.1116559|RMSD=3.841e-009|RMSF=9.160e-005|Dipole=0.2134278,-0.01 5103,0.0519931|PG=C01 [X(C6H10)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 08 15:53:39 2011.